@MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4648 2.0829 -0.8443 O.3 1 LIG1 -0.4589 2 O -1.2534 3.6762 0.6053 O.2 1 LIG1 -0.2475 3 O 2.0223 2.5875 0.0629 O.3 1 LIG1 -0.3762 4 N -2.0028 -1.4970 -1.5756 N.4 1 LIG1 0.2435 5 C -1.2453 -0.6242 -2.5215 C.3 1 LIG1 -0.0157 6 C -1.4437 -1.0183 -0.2764 C.3 1 LIG1 -0.0157 7 C 0.2158 -0.6861 -2.0219 C.3 1 LIG1 -0.0044 8 C 0.0822 -0.9484 -0.5105 C.3 1 LIG1 -0.0044 9 C -1.7553 0.8456 -2.4654 C.3 1 LIG1 0.0278 10 C -1.9805 0.3978 0.0814 C.3 1 LIG1 0.0278 11 C -1.7280 1.4527 -1.0356 C.3 1 LIG1 0.1134 12 C -3.4903 -1.3878 -1.6881 C.3 1 LIG1 -0.0410 13 C -1.6891 -2.9414 -1.8009 C.3 1 LIG1 -0.0410 14 C -0.3345 3.1486 -0.0241 C.2 1 LIG1 0.3409 15 C 1.1106 3.6715 0.0431 C.3 1 LIG1 0.1767 16 C 1.3297 4.6388 1.1996 C.ar 1 LIG1 -0.0084 17 C 1.5442 4.1603 2.5117 C.ar 1 LIG1 -0.0556 18 C 1.3147 6.0301 0.9625 C.ar 1 LIG1 -0.0556 19 C 1.7418 5.0643 3.5735 C.ar 1 LIG1 -0.0614 20 C 1.5124 6.9337 2.0249 C.ar 1 LIG1 -0.0614 21 C 1.7262 6.4512 3.3304 C.ar 1 LIG1 -0.0617 22 H -1.3245 -0.9927 -3.5455 H 1 LIG1 0.0853 23 H -1.6844 -1.7086 0.5336 H 1 LIG1 0.0853 24 H 0.7537 -1.5060 -2.4992 H 1 LIG1 0.0322 25 H 0.7769 0.2223 -2.2433 H 1 LIG1 0.0322 26 H 0.5668 -0.1808 0.0939 H 1 LIG1 0.0322 27 H 0.5579 -1.8945 -0.2498 H 1 LIG1 0.0322 28 H -1.1651 1.4676 -3.1399 H 1 LIG1 0.0356 29 H -2.7649 0.9060 -2.8700 H 1 LIG1 0.0356 30 H -3.0459 0.3484 0.3026 H 1 LIG1 0.0356 31 H -1.5356 0.7315 1.0197 H 1 LIG1 0.0356 32 H -2.5015 2.2206 -0.9845 H 1 LIG1 0.0738 33 H -3.9754 -2.0233 -0.9459 H 1 LIG1 0.0778 34 H -3.9001 -0.3902 -1.5502 H 1 LIG1 0.0778 35 H -3.8227 -1.7220 -2.6720 H 1 LIG1 0.0778 36 H -2.1895 -3.5660 -1.0593 H 1 LIG1 0.0778 37 H -2.0337 -3.2632 -2.7848 H 1 LIG1 0.0778 38 H -0.6293 -3.1852 -1.7477 H 1 LIG1 0.0778 39 H 1.2935 4.2174 -0.8828 H 1 LIG1 0.0762 40 H 1.8995 2.0838 -0.7272 H 1 LIG1 0.2110 41 H 1.5553 3.0979 2.7071 H 1 LIG1 0.0621 42 H 1.1495 6.4095 -0.0352 H 1 LIG1 0.0621 43 H 1.9049 4.6935 4.5747 H 1 LIG1 0.0618 44 H 1.4996 7.9974 1.8382 H 1 LIG1 0.0618 45 H 1.8775 7.1443 4.1447 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 15 1 5 3 40 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2487 1.9176 -0.7749 O.3 1 LIG1 -0.4589 2 O -0.7455 3.5029 0.5522 O.2 1 LIG1 -0.2475 3 O 2.6067 2.5635 0.3907 O.3 1 LIG1 -0.3762 4 N -1.8214 -1.5899 -1.6193 N.4 1 LIG1 0.2435 5 C -1.9333 -0.5282 -2.6650 C.3 1 LIG1 -0.0157 6 C -2.3358 -0.8455 -0.4301 C.3 1 LIG1 -0.0157 7 C -3.3345 0.0867 -2.4442 C.3 1 LIG1 -0.0044 8 C -3.6044 -0.1255 -0.9424 C.3 1 LIG1 -0.0044 9 C -0.8573 0.5770 -2.4638 C.3 1 LIG1 0.0278 10 C -1.3111 0.2192 0.0545 C.3 1 LIG1 0.0278 11 C -0.9643 1.2356 -1.0659 C.3 1 LIG1 0.1134 12 C -2.6932 -2.7607 -1.9423 C.3 1 LIG1 -0.0410 13 C -0.4449 -2.1498 -1.4506 C.3 1 LIG1 -0.0410 14 C 0.2523 3.0058 0.0263 C.2 1 LIG1 0.3409 15 C 1.6586 3.6004 0.2129 C.3 1 LIG1 0.1767 16 C 1.7135 4.6389 1.3265 C.ar 1 LIG1 -0.0084 17 C 1.8149 4.2442 2.6796 C.ar 1 LIG1 -0.0556 18 C 1.6585 6.0127 1.0073 C.ar 1 LIG1 -0.0556 19 C 1.8611 5.2136 3.7003 C.ar 1 LIG1 -0.0614 20 C 1.7048 6.9817 2.0286 C.ar 1 LIG1 -0.0614 21 C 1.8062 6.5825 3.3751 C.ar 1 LIG1 -0.0617 22 H -1.8385 -0.9489 -3.6673 H 1 LIG1 0.0853 23 H -2.5696 -1.5246 0.3912 H 1 LIG1 0.0853 24 H -3.3820 1.1382 -2.7306 H 1 LIG1 0.0322 25 H -4.0854 -0.4339 -3.0396 H 1 LIG1 0.0322 26 H -4.4883 -0.7488 -0.8024 H 1 LIG1 0.0322 27 H -3.7959 0.8118 -0.4182 H 1 LIG1 0.0322 28 H 0.1426 0.1784 -2.6321 H 1 LIG1 0.0356 29 H -0.9751 1.3476 -3.2264 H 1 LIG1 0.0356 30 H -1.7221 0.7589 0.9085 H 1 LIG1 0.0356 31 H -0.4105 -0.2564 0.4413 H 1 LIG1 0.0356 32 H -1.7762 1.9621 -1.1246 H 1 LIG1 0.0738 33 H -2.6626 -3.4990 -1.1395 H 1 LIG1 0.0778 34 H -3.7420 -2.5113 -2.0951 H 1 LIG1 0.0778 35 H -2.3546 -3.2554 -2.8539 H 1 LIG1 0.0778 36 H -0.4318 -2.8922 -0.6513 H 1 LIG1 0.0778 37 H -0.1228 -2.6490 -2.3656 H 1 LIG1 0.0778 38 H 0.3307 -1.4275 -1.2082 H 1 LIG1 0.0778 39 H 1.9162 4.1034 -0.7196 H 1 LIG1 0.0762 40 H 2.5856 2.0092 -0.3744 H 1 LIG1 0.2110 41 H 1.8551 3.1961 2.9378 H 1 LIG1 0.0621 42 H 1.5786 6.3283 -0.0227 H 1 LIG1 0.0621 43 H 1.9381 4.9066 4.7330 H 1 LIG1 0.0618 44 H 1.6618 8.0316 1.7788 H 1 LIG1 0.0618 45 H 1.8414 7.3257 4.1580 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 15 1 5 3 40 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4513 1.2006 -0.2764 O.3 1 LIG1 -0.4589 2 O 0.6716 1.8116 1.9226 O.2 1 LIG1 -0.2475 3 O 0.8024 3.8165 -0.9215 O.3 1 LIG1 -0.3762 4 N -2.2355 -1.2286 -1.8759 N.4 1 LIG1 0.2435 5 C -2.5051 0.0805 -1.2101 C.3 1 LIG1 -0.0157 6 C -0.8298 -1.0055 -2.3280 C.3 1 LIG1 -0.0157 7 C -1.9687 1.1389 -2.2003 C.3 1 LIG1 -0.0044 8 C -0.8430 0.4073 -2.9544 C.3 1 LIG1 -0.0044 9 C -1.7397 0.1950 0.1400 C.3 1 LIG1 0.0278 10 C 0.1609 -1.0369 -1.1273 C.3 1 LIG1 0.0278 11 C -0.2059 -0.0323 -0.0006 C.3 1 LIG1 0.1134 12 C -2.4205 -2.4222 -0.9937 C.3 1 LIG1 -0.0410 13 C -3.1512 -1.4440 -3.0381 C.3 1 LIG1 -0.0410 14 C 0.8278 2.0304 0.7196 C.2 1 LIG1 0.3409 15 C 1.5042 3.3109 0.2003 C.3 1 LIG1 0.1767 16 C 1.6884 4.3603 1.2890 C.ar 1 LIG1 -0.0084 17 C 0.6138 5.1884 1.6843 C.ar 1 LIG1 -0.0556 18 C 2.9451 4.5090 1.9140 C.ar 1 LIG1 -0.0556 19 C 0.7959 6.1542 2.6931 C.ar 1 LIG1 -0.0614 20 C 3.1265 5.4752 2.9228 C.ar 1 LIG1 -0.0614 21 C 2.0523 6.2981 3.3123 C.ar 1 LIG1 -0.0617 22 H -3.5725 0.2180 -1.0304 H 1 LIG1 0.0853 23 H -0.5289 -1.7556 -3.0611 H 1 LIG1 0.0853 24 H -2.7484 1.4485 -2.8970 H 1 LIG1 0.0322 25 H -1.6205 2.0445 -1.7022 H 1 LIG1 0.0322 26 H 0.1179 0.9160 -2.8708 H 1 LIG1 0.0322 27 H -1.0749 0.3570 -4.0188 H 1 LIG1 0.0322 28 H -1.9342 1.1696 0.5893 H 1 LIG1 0.0356 29 H -2.1487 -0.5102 0.8624 H 1 LIG1 0.0356 30 H 0.2182 -2.0441 -0.7164 H 1 LIG1 0.0356 31 H 1.1744 -0.8394 -1.4796 H 1 LIG1 0.0356 32 H 0.1868 -0.4246 0.9388 H 1 LIG1 0.0738 33 H -2.1737 -3.3369 -1.5349 H 1 LIG1 0.0778 34 H -1.8214 -2.4336 -0.0864 H 1 LIG1 0.0778 35 H -3.4607 -2.5017 -0.6747 H 1 LIG1 0.0778 36 H -2.8978 -2.3654 -3.5645 H 1 LIG1 0.0778 37 H -4.1859 -1.5330 -2.7037 H 1 LIG1 0.0778 38 H -3.1321 -0.6470 -3.7796 H 1 LIG1 0.0778 39 H 2.4943 3.0224 -0.1538 H 1 LIG1 0.0762 40 H 1.2732 4.5656 -1.2535 H 1 LIG1 0.2110 41 H -0.3544 5.0820 1.2170 H 1 LIG1 0.0621 42 H 3.7745 3.8808 1.6234 H 1 LIG1 0.0621 43 H -0.0289 6.7840 2.9925 H 1 LIG1 0.0618 44 H 4.0900 5.5846 3.3985 H 1 LIG1 0.0618 45 H 2.1917 7.0385 4.0862 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 15 1 5 3 40 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3087 1.3350 0.7449 O.3 1 LIG1 -0.4589 2 O -0.6228 3.5624 0.2994 O.2 1 LIG1 -0.2475 3 O 2.1386 2.0236 1.7408 O.3 1 LIG1 -0.3762 4 N -1.7384 -1.4957 -1.9396 N.4 1 LIG1 0.2435 5 C -1.5928 -0.1249 -2.5163 C.3 1 LIG1 -0.0157 6 C -2.6507 -1.2048 -0.7924 C.3 1 LIG1 -0.0157 7 C -3.0322 0.4383 -2.5463 C.3 1 LIG1 -0.0044 8 C -3.7433 -0.2879 -1.3888 C.3 1 LIG1 -0.0044 9 C -0.7152 0.7791 -1.6050 C.3 1 LIG1 0.0278 10 C -1.9073 -0.4379 0.3383 C.3 1 LIG1 0.0278 11 C -1.3002 0.8926 -0.1721 C.3 1 LIG1 0.1134 12 C -2.3796 -2.4276 -2.9171 C.3 1 LIG1 -0.0410 13 C -0.4474 -2.1450 -1.5543 C.3 1 LIG1 -0.0410 14 C -0.0466 2.6510 0.8970 C.2 1 LIG1 0.3409 15 C 1.0600 2.9213 1.9311 C.3 1 LIG1 0.1767 16 C 1.5122 4.3761 1.9420 C.ar 1 LIG1 -0.0084 17 C 2.4229 4.8579 0.9749 C.ar 1 LIG1 -0.0556 18 C 1.0162 5.2568 2.9272 C.ar 1 LIG1 -0.0556 19 C 2.8322 6.2054 0.9946 C.ar 1 LIG1 -0.0614 20 C 1.4261 6.6043 2.9463 C.ar 1 LIG1 -0.0614 21 C 2.3343 7.0788 1.9805 C.ar 1 LIG1 -0.0617 22 H -1.1599 -0.1606 -3.5172 H 1 LIG1 0.0853 23 H -3.0809 -2.1219 -0.3867 H 1 LIG1 0.0853 24 H -3.0610 1.5232 -2.4362 H 1 LIG1 0.0322 25 H -3.5205 0.2066 -3.4937 H 1 LIG1 0.0322 26 H -4.5790 -0.8763 -1.7695 H 1 LIG1 0.0322 27 H -4.1570 0.4051 -0.6551 H 1 LIG1 0.0322 28 H 0.3134 0.4210 -1.5781 H 1 LIG1 0.0356 29 H -0.6446 1.7769 -2.0396 H 1 LIG1 0.0356 30 H -2.6001 -0.2200 1.1519 H 1 LIG1 0.0356 31 H -1.1426 -1.0664 0.7936 H 1 LIG1 0.0356 32 H -2.1142 1.6189 -0.1966 H 1 LIG1 0.0738 33 H -2.5502 -3.4056 -2.4645 H 1 LIG1 0.0778 34 H -3.3423 -2.0882 -3.2960 H 1 LIG1 0.0778 35 H -1.7380 -2.5776 -3.7867 H 1 LIG1 0.0778 36 H -0.6319 -3.1250 -1.1118 H 1 LIG1 0.0778 37 H 0.1794 -2.2965 -2.4343 H 1 LIG1 0.0778 38 H 0.1601 -1.5968 -0.8384 H 1 LIG1 0.0778 39 H 0.6365 2.6984 2.9108 H 1 LIG1 0.0762 40 H 2.7733 2.1720 2.4251 H 1 LIG1 0.2110 41 H 2.8069 4.1956 0.2127 H 1 LIG1 0.0621 42 H 0.3175 4.9024 3.6709 H 1 LIG1 0.0621 43 H 3.5276 6.5692 0.2525 H 1 LIG1 0.0618 44 H 1.0431 7.2743 3.7019 H 1 LIG1 0.0618 45 H 2.6480 8.1122 1.9952 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 15 1 5 3 40 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7644 1.3914 0.6132 O.3 1 LIG1 -0.4589 2 O -0.0424 2.8295 2.2131 O.2 1 LIG1 -0.2475 3 O 3.1147 2.8460 0.9071 O.3 1 LIG1 -0.3762 4 N -0.3724 -2.6025 0.6373 N.4 1 LIG1 0.2435 5 C -0.5501 -1.9087 1.9488 C.3 1 LIG1 -0.0157 6 C -1.1995 -1.7220 -0.2425 C.3 1 LIG1 -0.0157 7 C -2.0656 -1.6134 2.0291 C.3 1 LIG1 -0.0044 8 C -2.5020 -1.4889 0.5570 C.3 1 LIG1 -0.0044 9 C 0.2297 -0.5638 1.9849 C.3 1 LIG1 0.0278 10 C -0.5019 -0.3532 -0.4851 C.3 1 LIG1 0.0278 11 C -0.2147 0.3886 0.8438 C.3 1 LIG1 0.1134 12 C 1.0512 -2.7493 0.2030 C.3 1 LIG1 -0.0410 13 C -0.9230 -3.9917 0.6822 C.3 1 LIG1 -0.0410 14 C 0.7545 2.5421 1.3196 C.2 1 LIG1 0.3409 15 C 1.8658 3.5135 0.9079 C.3 1 LIG1 0.1767 16 C 1.5463 4.1649 -0.4308 C.ar 1 LIG1 -0.0084 17 C 0.9223 5.4307 -0.4579 C.ar 1 LIG1 -0.0556 18 C 1.8574 3.5194 -1.6492 C.ar 1 LIG1 -0.0556 19 C 0.6138 6.0452 -1.6872 C.ar 1 LIG1 -0.0614 20 C 1.5485 4.1341 -2.8781 C.ar 1 LIG1 -0.0614 21 C 0.9269 5.3974 -2.8975 C.ar 1 LIG1 -0.0617 22 H -0.2246 -2.5395 2.7775 H 1 LIG1 0.0853 23 H -1.4033 -2.2005 -1.2017 H 1 LIG1 0.0853 24 H -2.5965 -2.4348 2.5118 H 1 LIG1 0.0322 25 H -2.2883 -0.7146 2.6059 H 1 LIG1 0.0322 26 H -2.9614 -0.5236 0.3399 H 1 LIG1 0.0322 27 H -3.2457 -2.2501 0.3185 H 1 LIG1 0.0322 28 H 0.0641 -0.0702 2.9433 H 1 LIG1 0.0356 29 H 1.3047 -0.7376 1.9505 H 1 LIG1 0.0356 30 H 0.4111 -0.4816 -1.0656 H 1 LIG1 0.0356 31 H -1.1351 0.2771 -1.1106 H 1 LIG1 0.0356 32 H -1.1502 0.8622 1.1456 H 1 LIG1 0.0738 33 H 1.1027 -3.2325 -0.7738 H 1 LIG1 0.0778 34 H 1.6144 -1.8235 0.1151 H 1 LIG1 0.0778 35 H 1.6007 -3.3758 0.9070 H 1 LIG1 0.0778 36 H -0.8570 -4.4659 -0.2983 H 1 LIG1 0.0778 37 H -0.3582 -4.6093 1.3823 H 1 LIG1 0.0778 38 H -1.9665 -4.0516 0.9870 H 1 LIG1 0.0778 39 H 1.9224 4.2995 1.6617 H 1 LIG1 0.0762 40 H 3.3000 2.5573 1.7876 H 1 LIG1 0.2110 41 H 0.6762 5.9342 0.4657 H 1 LIG1 0.0621 42 H 2.3314 2.5486 -1.6448 H 1 LIG1 0.0621 43 H 0.1363 7.0139 -1.7015 H 1 LIG1 0.0618 44 H 1.7883 3.6362 -3.8060 H 1 LIG1 0.0618 45 H 0.6902 5.8689 -3.8399 H 1 LIG1 0.0618 @BOND 1 1 14 1 2 1 11 1 3 2 14 2 4 3 40 1 5 3 15 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1878 1.1165 0.9621 O.3 1 LIG1 -0.4589 2 O -0.9914 2.8883 0.1068 O.2 1 LIG1 -0.2475 3 O 2.4113 2.1411 -0.1642 O.3 1 LIG1 -0.3762 4 N -0.8675 -2.7047 0.9904 N.4 1 LIG1 0.2435 5 C -0.0289 -1.9874 1.9966 C.3 1 LIG1 -0.0157 6 C -0.6014 -1.8650 -0.2153 C.3 1 LIG1 -0.0157 7 C 1.3150 -1.7381 1.2755 C.3 1 LIG1 -0.0044 8 C 0.9293 -1.6529 -0.2128 C.3 1 LIG1 -0.0044 9 C -0.6682 -0.6253 2.3965 C.3 1 LIG1 0.0278 10 C -1.3176 -0.4874 -0.1128 C.3 1 LIG1 0.0278 11 C -0.9581 0.2990 1.1821 C.3 1 LIG1 0.1134 12 C -0.3915 -4.1077 0.7891 C.3 1 LIG1 -0.0410 13 C -2.3126 -2.8209 1.3582 C.3 1 LIG1 -0.0410 14 C 0.0705 2.3527 0.4297 C.2 1 LIG1 0.3409 15 C 1.4267 3.0613 0.2724 C.3 1 LIG1 0.1767 16 C 1.3432 4.2930 -0.6203 C.ar 1 LIG1 -0.0084 17 C 1.3541 4.1681 -2.0278 C.ar 1 LIG1 -0.0556 18 C 1.2495 5.5757 -0.0387 C.ar 1 LIG1 -0.0556 19 C 1.2725 5.3138 -2.8428 C.ar 1 LIG1 -0.0614 20 C 1.1680 6.7211 -0.8544 C.ar 1 LIG1 -0.0614 21 C 1.1797 6.5906 -2.2564 C.ar 1 LIG1 -0.0617 22 H 0.1144 -2.5934 2.8926 H 1 LIG1 0.0853 23 H -0.9251 -2.3709 -1.1263 H 1 LIG1 0.0853 24 H 1.8249 -0.8418 1.6300 H 1 LIG1 0.0322 25 H 2.0017 -2.5696 1.4384 H 1 LIG1 0.0322 26 H 1.4305 -2.4404 -0.7766 H 1 LIG1 0.0322 27 H 1.2248 -0.7081 -0.6703 H 1 LIG1 0.0322 28 H -1.5875 -0.7946 2.9559 H 1 LIG1 0.0356 29 H -0.0213 -0.1076 3.1061 H 1 LIG1 0.0356 30 H -1.0842 0.1129 -0.9930 H 1 LIG1 0.0356 31 H -2.3970 -0.6225 -0.1698 H 1 LIG1 0.0356 32 H -1.7924 0.9494 1.4495 H 1 LIG1 0.0738 33 H -0.9627 -4.6005 0.0008 H 1 LIG1 0.0778 34 H 0.6577 -4.1912 0.5105 H 1 LIG1 0.0778 35 H -0.5195 -4.6941 1.7002 H 1 LIG1 0.0778 36 H -2.8680 -3.3220 0.5641 H 1 LIG1 0.0778 37 H -2.4276 -3.4176 2.2643 H 1 LIG1 0.0778 38 H -2.8272 -1.8813 1.5443 H 1 LIG1 0.0778 39 H 1.7277 3.3938 1.2662 H 1 LIG1 0.0762 40 H 2.4808 1.4546 0.4814 H 1 LIG1 0.2110 41 H 1.4227 3.1920 -2.4856 H 1 LIG1 0.0621 42 H 1.2378 5.6853 1.0359 H 1 LIG1 0.0621 43 H 1.2808 5.2129 -3.9181 H 1 LIG1 0.0618 44 H 1.0960 7.7002 -0.4042 H 1 LIG1 0.0618 45 H 1.1170 7.4691 -2.8815 H 1 LIG1 0.0618 @BOND 1 1 14 1 2 1 11 1 3 2 14 2 4 3 40 1 5 3 15 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9263 0.7190 -0.5590 O.3 1 LIG1 -0.4589 2 O -0.5737 2.4448 -0.7449 O.2 1 LIG1 -0.2475 3 O 2.8884 2.5764 -0.3677 O.3 1 LIG1 -0.3762 4 N -0.1849 -2.7004 1.5325 N.4 1 LIG1 0.2435 5 C -1.0190 -1.4982 1.8354 C.3 1 LIG1 -0.0157 6 C -0.3681 -2.7835 0.0517 C.3 1 LIG1 -0.0157 7 C -2.3232 -1.7196 1.0354 C.3 1 LIG1 -0.0044 8 C -1.8862 -2.5840 -0.1625 C.3 1 LIG1 -0.0044 9 C -0.3331 -0.1957 1.3338 C.3 1 LIG1 0.0278 10 C 0.4005 -1.6437 -0.6763 C.3 1 LIG1 0.0278 11 C -0.0529 -0.2441 -0.1919 C.3 1 LIG1 0.1134 12 C 1.2398 -2.5922 1.9746 C.3 1 LIG1 -0.0410 13 C -0.7241 -3.9175 2.2129 C.3 1 LIG1 -0.0410 14 C 0.5749 2.0011 -0.8016 C.2 1 LIG1 0.3409 15 C 1.7751 2.8822 -1.1879 C.3 1 LIG1 0.1767 16 C 1.4376 4.3681 -1.1837 C.ar 1 LIG1 -0.0084 17 C 1.4202 5.1027 0.0233 C.ar 1 LIG1 -0.0556 18 C 1.1341 5.0214 -2.3975 C.ar 1 LIG1 -0.0556 19 C 1.1030 6.4750 0.0147 C.ar 1 LIG1 -0.0614 20 C 0.8169 6.3938 -2.4054 C.ar 1 LIG1 -0.0614 21 C 0.8015 7.1209 -1.1997 C.ar 1 LIG1 -0.0617 22 H -1.2189 -1.4145 2.9048 H 1 LIG1 0.0853 23 H -0.0368 -3.7488 -0.3342 H 1 LIG1 0.0853 24 H -3.0616 -2.2524 1.6357 H 1 LIG1 0.0322 25 H -2.7891 -0.7835 0.7243 H 1 LIG1 0.0322 26 H -2.1177 -2.1152 -1.1198 H 1 LIG1 0.0322 27 H -2.4096 -3.5407 -0.1480 H 1 LIG1 0.0322 28 H -0.9734 0.6603 1.5502 H 1 LIG1 0.0356 29 H 0.5816 0.0012 1.8917 H 1 LIG1 0.0356 30 H 1.4767 -1.7674 -0.5602 H 1 LIG1 0.0356 31 H 0.2327 -1.7159 -1.7515 H 1 LIG1 0.0356 32 H -0.9853 -0.0204 -0.7127 H 1 LIG1 0.0738 33 H 1.7945 -3.4882 1.6923 H 1 LIG1 0.0778 34 H 1.7954 -1.7497 1.5705 H 1 LIG1 0.0778 35 H 1.2950 -2.5022 3.0605 H 1 LIG1 0.0778 36 H -0.1550 -4.8039 1.9286 H 1 LIG1 0.0778 37 H -0.6534 -3.8179 3.2972 H 1 LIG1 0.0778 38 H -1.7675 -4.1327 1.9881 H 1 LIG1 0.0778 39 H 2.0529 2.6104 -2.2066 H 1 LIG1 0.0762 40 H 3.1018 1.6635 -0.4872 H 1 LIG1 0.2110 41 H 1.6479 4.6143 0.9595 H 1 LIG1 0.0621 42 H 1.1414 4.4713 -3.3271 H 1 LIG1 0.0621 43 H 1.0906 7.0318 0.9400 H 1 LIG1 0.0618 44 H 0.5850 6.8888 -3.3370 H 1 LIG1 0.0618 45 H 0.5581 8.1731 -1.2061 H 1 LIG1 0.0618 @BOND 1 1 14 1 2 1 11 1 3 2 14 2 4 3 40 1 5 3 15 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE HOMATROPINE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4049 0.8396 -0.4202 O.3 1 LIG1 -0.4589 2 O -0.8205 2.9316 0.4216 O.2 1 LIG1 -0.2475 3 O 1.8681 1.8532 -1.5106 O.3 1 LIG1 -0.3762 4 N -0.7177 -2.6436 1.4364 N.4 1 LIG1 0.2435 5 C 0.2273 -1.5378 1.7739 C.3 1 LIG1 -0.0157 6 C -0.9359 -2.3650 -0.0144 C.3 1 LIG1 -0.0157 7 C 1.2618 -1.5454 0.6259 C.3 1 LIG1 -0.0044 8 C 0.4798 -2.1045 -0.5770 C.3 1 LIG1 -0.0044 9 C -0.5019 -0.1635 1.8090 C.3 1 LIG1 0.0278 10 C -1.8217 -1.1012 -0.2195 C.3 1 LIG1 0.0278 11 C -1.2644 0.1627 0.4913 C.3 1 LIG1 0.1134 12 C -0.0820 -3.9812 1.6421 C.3 1 LIG1 -0.0410 13 C -1.9672 -2.6635 2.2582 C.3 1 LIG1 -0.0410 14 C -0.2471 2.1794 -0.3688 C.2 1 LIG1 0.3409 15 C 0.7363 2.7013 -1.4306 C.3 1 LIG1 0.1767 16 C 1.1197 4.1589 -1.2094 C.ar 1 LIG1 -0.0084 17 C 2.0969 4.5123 -0.2518 C.ar 1 LIG1 -0.0556 18 C 0.4924 5.1715 -1.9666 C.ar 1 LIG1 -0.0556 19 C 2.4420 5.8635 -0.0553 C.ar 1 LIG1 -0.0614 20 C 0.8381 6.5227 -1.7695 C.ar 1 LIG1 -0.0614 21 C 1.8130 6.8690 -0.8143 C.ar 1 LIG1 -0.0617 22 H 0.7098 -1.7129 2.7368 H 1 LIG1 0.0853 23 H -1.4040 -3.2158 -0.5120 H 1 LIG1 0.0853 24 H 1.6828 -0.5584 0.4306 H 1 LIG1 0.0322 25 H 2.1015 -2.1989 0.8649 H 1 LIG1 0.0322 26 H 0.9360 -3.0326 -0.9231 H 1 LIG1 0.0322 27 H 0.4777 -1.4242 -1.4293 H 1 LIG1 0.0322 28 H -1.1939 -0.1290 2.6495 H 1 LIG1 0.0356 29 H 0.2167 0.6264 2.0312 H 1 LIG1 0.0356 30 H -1.9387 -0.9012 -1.2856 H 1 LIG1 0.0356 31 H -2.8371 -1.2970 0.1231 H 1 LIG1 0.0356 32 H -2.1065 0.8190 0.7166 H 1 LIG1 0.0738 33 H -0.7512 -4.7809 1.3213 H 1 LIG1 0.0778 34 H 0.8528 -4.1228 1.1021 H 1 LIG1 0.0778 35 H 0.1406 -4.1453 2.6975 H 1 LIG1 0.0778 36 H -2.6226 -3.4733 1.9342 H 1 LIG1 0.0778 37 H -1.7288 -2.8364 3.3086 H 1 LIG1 0.0778 38 H -2.5652 -1.7559 2.2265 H 1 LIG1 0.0778 39 H 0.2263 2.6343 -2.3919 H 1 LIG1 0.0762 40 H 2.4234 2.1640 -2.2093 H 1 LIG1 0.2110 41 H 2.5816 3.7474 0.3374 H 1 LIG1 0.0621 42 H -0.2582 4.9157 -2.7001 H 1 LIG1 0.0621 43 H 3.1887 6.1287 0.6787 H 1 LIG1 0.0618 44 H 0.3546 7.2939 -2.3510 H 1 LIG1 0.0618 45 H 2.0774 7.9053 -0.6632 H 1 LIG1 0.0618 @BOND 1 1 14 1 2 1 11 1 3 2 14 2 4 3 40 1 5 3 15 1 6 4 5 1 7 4 6 1 8 4 12 1 9 4 13 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 15 1 35 15 16 1 36 15 39 1 37 16 17 ar 38 16 18 ar 39 17 19 ar 40 17 41 1 41 18 20 ar 42 18 42 1 43 19 21 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0041 1.6183 0.0906 C.2 1 LIG1 -0.0254 2 C -2.4218 -0.0702 -0.5444 C.ar 1 LIG1 -0.0200 3 C -0.0689 0.1559 0.5712 C.3 1 LIG1 0.0397 4 C 1.1603 2.2882 0.0219 C.2 1 LIG1 -0.0658 5 C -1.2925 2.2225 -0.2757 C.ar 1 LIG1 -0.0112 6 C 2.4787 1.6678 0.4329 C.3 1 LIG1 0.0669 7 N 1.2604 -0.4839 0.6383 N.3 1 LIG1 -0.2971 8 C -2.3511 1.3384 -0.5386 C.ar 1 LIG1 0.0103 9 C 3.4102 2.6435 1.1629 C.2 1 LIG1 0.2214 10 C -1.0788 -0.7054 -0.2578 C.3 1 LIG1 -0.0059 11 C -3.6914 -0.4901 -0.8451 C.ar 1 LIG1 0.0060 12 N -4.4213 0.6736 -1.0408 N.ar 1 LIG1 -0.3604 13 C 2.2348 0.3994 1.2811 C.3 1 LIG1 0.0138 14 N 4.3139 3.2836 0.4003 N.am 1 LIG1 -0.3098 15 C -3.6242 1.7704 -0.8666 C.ar 1 LIG1 0.0473 16 H -0.4664 0.2193 1.5857 H 1 LIG1 0.0515 17 O 3.3041 2.8186 2.3769 O.2 1 LIG1 -0.2751 18 C -1.5644 3.6060 -0.3917 C.ar 1 LIG1 -0.0536 19 C 1.2247 -1.7403 1.3816 C.3 1 LIG1 -0.0121 20 CA 5.2957 4.2778 0.8400 C.3 1 LIG1 0.0459 21 O 7.5424 4.2770 1.8017 O.3 1 LIG1 -0.3932 22 C -2.8530 4.0587 -0.7332 C.ar 1 LIG1 -0.0592 23 C -3.8807 3.1257 -0.9641 C.ar 1 LIG1 -0.0378 24 C 6.2653 3.6790 1.8873 C.3 1 LIG1 0.0625 25 C 4.5945 5.5800 1.2939 C.3 1 LIG1 -0.0352 26 C 5.5429 6.7686 1.4998 C.3 1 LIG1 -0.0635 27 H 1.1968 3.3062 -0.3365 H 1 LIG1 0.0583 28 H 2.9723 1.3650 -0.4921 H 1 LIG1 0.0450 29 H -1.2606 -1.6517 0.2495 H 1 LIG1 0.0332 30 H -0.6118 -0.9675 -1.2080 H 1 LIG1 0.0332 31 H -4.1190 -1.4769 -0.9465 H 1 LIG1 0.0810 32 H -5.4005 0.6982 -1.2869 H 1 LIG1 0.1653 33 H 3.1817 -0.1277 1.4081 H 1 LIG1 0.0437 34 H 1.8790 0.6578 2.2804 H 1 LIG1 0.0437 35 H 4.3146 3.0686 -0.5862 H 1 LIG1 0.1491 36 H -0.7897 4.3339 -0.2030 H 1 LIG1 0.0624 37 H 0.6154 -2.4893 0.8780 H 1 LIG1 0.0391 38 H 2.2264 -2.1627 1.4675 H 1 LIG1 0.0391 39 H 0.8322 -1.5944 2.3889 H 1 LIG1 0.0391 40 HA 5.8663 4.5008 -0.0627 H 1 LIG1 0.0521 41 H 7.8978 4.1093 0.9422 H 1 LIG1 0.2095 42 H -3.0530 5.1173 -0.8116 H 1 LIG1 0.0618 43 H -4.8712 3.4706 -1.2218 H 1 LIG1 0.0638 44 H1 5.8730 3.7887 2.8989 H 1 LIG1 0.0575 45 H2 6.4049 2.6109 1.7156 H 1 LIG1 0.0575 46 H 3.8542 5.8637 0.5447 H 1 LIG1 0.0281 47 H 4.0381 5.4080 2.2158 H 1 LIG1 0.0281 48 H 4.9818 7.6726 1.7370 H 1 LIG1 0.0230 49 H 6.2352 6.5903 2.3225 H 1 LIG1 0.0230 50 H 6.1283 6.9673 0.6019 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0703 1.7639 -0.6733 C.2 1 LIG1 -0.0254 2 C -2.2089 0.4811 0.8234 C.ar 1 LIG1 -0.0200 3 C 0.2315 0.3463 -0.0878 C.3 1 LIG1 0.0397 4 C 1.1314 2.5215 -1.0086 C.2 1 LIG1 -0.0658 5 C -1.3173 2.2091 -0.8579 C.ar 1 LIG1 -0.0112 6 C 2.5560 2.0589 -0.7908 C.3 1 LIG1 0.0669 7 N 1.6183 0.0300 0.3087 N.3 1 LIG1 -0.2971 8 C -2.2972 1.5322 -0.1138 C.ar 1 LIG1 0.0103 9 C 3.2225 2.7202 0.4266 C.2 1 LIG1 0.2214 10 C -0.7752 0.0661 1.0752 C.3 1 LIG1 -0.0059 11 C -3.4538 0.1354 1.2810 C.ar 1 LIG1 0.0060 12 N -4.3308 0.9895 0.6272 N.ar 1 LIG1 -0.3604 13 C 2.5744 0.5166 -0.6888 C.3 1 LIG1 0.0138 14 N 4.3668 3.3849 0.1889 N.am 1 LIG1 -0.3098 15 C -3.6452 1.8319 -0.2030 C.ar 1 LIG1 0.0473 16 H -0.0400 -0.3173 -0.9106 H 1 LIG1 0.0515 17 O 2.7050 2.6466 1.5416 O.2 1 LIG1 -0.2751 18 C -1.7562 3.2571 -1.7005 C.ar 1 LIG1 -0.0536 19 C 1.8218 -1.4040 0.4894 C.3 1 LIG1 -0.0121 20 CA 5.1839 4.1128 1.1627 C.3 1 LIG1 0.0459 21 O 6.9459 3.5890 2.7697 O.3 1 LIG1 -0.3932 22 C -3.1241 3.5767 -1.7951 C.ar 1 LIG1 -0.0592 23 C -4.0636 2.8494 -1.0409 C.ar 1 LIG1 -0.0378 24 C 5.6878 3.1706 2.2821 C.3 1 LIG1 0.0625 25 C 4.4407 5.3691 1.6753 C.3 1 LIG1 -0.0352 26 C 5.3195 6.3394 2.4757 C.3 1 LIG1 -0.0635 27 H 1.0046 3.5157 -1.4095 H 1 LIG1 0.0583 28 H 3.1162 2.3361 -1.6850 H 1 LIG1 0.0450 29 H -0.4187 0.5763 1.9710 H 1 LIG1 0.0332 30 H -0.7721 -0.9943 1.3224 H 1 LIG1 0.0332 31 H -3.7784 -0.6065 1.9959 H 1 LIG1 0.0810 32 H -5.3320 0.9889 0.7589 H 1 LIG1 0.1653 33 H 2.3501 0.0720 -1.6600 H 1 LIG1 0.0437 34 H 3.5806 0.1886 -0.4227 H 1 LIG1 0.0437 35 H 4.7053 3.3909 -0.7622 H 1 LIG1 0.1491 36 H -1.0475 3.8155 -2.2934 H 1 LIG1 0.0624 37 H 1.5767 -1.9567 -0.4185 H 1 LIG1 0.0391 38 H 2.8622 -1.6126 0.7414 H 1 LIG1 0.0391 39 H 1.2188 -1.7972 1.3063 H 1 LIG1 0.0391 40 HA 6.0485 4.4450 0.5860 H 1 LIG1 0.0521 41 H 7.2220 2.9877 3.4446 H 1 LIG1 0.2095 42 H -3.4511 4.3735 -2.4470 H 1 LIG1 0.0618 43 H -5.1137 3.0906 -1.1145 H 1 LIG1 0.0638 44 H1 4.9720 3.1106 3.1027 H 1 LIG1 0.0575 45 H2 5.8190 2.1573 1.9000 H 1 LIG1 0.0575 46 H 4.0297 5.9102 0.8220 H 1 LIG1 0.0281 47 H 3.5859 5.0793 2.2871 H 1 LIG1 0.0281 48 H 4.7623 7.2397 2.7352 H 1 LIG1 0.0230 49 H 5.6652 5.8909 3.4068 H 1 LIG1 0.0230 50 H 6.1949 6.6443 1.9018 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1800 1.4000 0.6663 C.2 1 LIG1 -0.0254 2 C -2.1599 0.3273 -1.3079 C.ar 1 LIG1 -0.0200 3 C -0.0074 -0.0068 0.0750 C.3 1 LIG1 0.0397 4 C 0.8570 2.1279 1.1142 C.2 1 LIG1 -0.0658 5 C -1.5674 1.8735 0.6640 C.ar 1 LIG1 -0.0112 6 C 2.2896 1.6648 0.9486 C.3 1 LIG1 0.0669 7 N 1.3817 -0.4926 0.0172 N.3 1 LIG1 -0.2971 8 C -2.4039 1.3005 -0.3099 C.ar 1 LIG1 0.0103 9 C 3.2653 2.8100 0.6478 C.2 1 LIG1 0.2214 10 C -0.7142 -0.1364 -1.3034 C.3 1 LIG1 -0.0059 11 C -3.3022 0.0777 -2.0231 C.ar 1 LIG1 0.0060 12 N -4.2674 0.9090 -1.4697 N.ar 1 LIG1 -0.3604 13 C 2.3609 0.5831 -0.1634 C.3 1 LIG1 0.0138 14 N 3.9297 3.3170 1.7012 N.am 1 LIG1 -0.3098 15 C -3.7351 1.6473 -0.4489 C.ar 1 LIG1 0.0473 16 H -0.5618 -0.6723 0.7396 H 1 LIG1 0.0515 17 O 3.3993 3.2302 -0.5017 O.2 1 LIG1 -0.2751 18 C -2.1260 2.8669 1.4991 C.ar 1 LIG1 -0.0536 19 C 1.7064 -1.3013 1.1883 C.3 1 LIG1 -0.0121 20 CA 4.9081 4.4072 1.6874 C.3 1 LIG1 0.0459 21 O 4.8712 6.8494 1.7701 O.3 1 LIG1 -0.3932 22 C -3.4806 3.2292 1.3667 C.ar 1 LIG1 -0.0592 23 C -4.2786 2.6059 0.3877 C.ar 1 LIG1 -0.0378 24 C 4.2718 5.7197 1.1697 C.3 1 LIG1 0.0625 25 C 6.1938 3.9849 0.9377 C.3 1 LIG1 -0.0352 26 C 7.3736 4.9497 1.1158 C.3 1 LIG1 -0.0635 27 H 0.7030 3.1120 1.5325 H 1 LIG1 0.0583 28 H 2.5922 1.2266 1.9002 H 1 LIG1 0.0450 29 H -0.6656 -1.1750 -1.6323 H 1 LIG1 0.0332 30 H -0.1553 0.4344 -2.0459 H 1 LIG1 0.0332 31 H -3.5034 -0.5880 -2.8498 H 1 LIG1 0.0810 32 H -5.2245 0.9610 -1.7876 H 1 LIG1 0.1653 33 H 2.1710 1.0366 -1.1376 H 1 LIG1 0.0437 34 H 3.3638 0.1571 -0.2171 H 1 LIG1 0.0437 35 H 3.7417 2.9041 2.6032 H 1 LIG1 0.1491 36 H -1.5208 3.3476 2.2533 H 1 LIG1 0.0624 37 H 1.0697 -2.1860 1.2223 H 1 LIG1 0.0391 38 H 2.7406 -1.6445 1.1469 H 1 LIG1 0.0391 39 H 1.5614 -0.7512 2.1183 H 1 LIG1 0.0391 40 HA 5.1627 4.5451 2.7393 H 1 LIG1 0.0521 41 H 4.7342 6.8040 2.7040 H 1 LIG1 0.2095 42 H -3.9057 3.9826 2.0137 H 1 LIG1 0.0618 43 H -5.3172 2.8837 0.2860 H 1 LIG1 0.0638 44 H1 4.3462 5.7949 0.0843 H 1 LIG1 0.0575 45 H2 3.2102 5.7563 1.4178 H 1 LIG1 0.0575 46 H 6.5044 3.0014 1.2928 H 1 LIG1 0.0281 47 H 5.9896 3.8692 -0.1272 H 1 LIG1 0.0281 48 H 8.2690 4.5564 0.6342 H 1 LIG1 0.0230 49 H 7.1657 5.9226 0.6708 H 1 LIG1 0.0230 50 H 7.6038 5.1022 2.1705 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1112 1.6251 0.2975 C.2 1 LIG1 -0.0254 2 C -2.4428 -0.1872 -0.3179 C.ar 1 LIG1 -0.0200 3 C 0.1228 0.2958 -0.4453 C.3 1 LIG1 0.0397 4 C 0.8931 2.2792 0.9082 C.2 1 LIG1 -0.0658 5 C -1.4934 2.1237 0.2840 C.ar 1 LIG1 -0.0112 6 C 2.3203 1.7745 0.8887 C.3 1 LIG1 0.0669 7 N 1.4414 -0.3001 -0.1504 N.3 1 LIG1 -0.2971 8 C -2.4965 1.1919 -0.0271 C.ar 1 LIG1 0.0103 9 C 3.3604 2.8925 0.7439 C.2 1 LIG1 0.2214 10 C -1.0350 -0.7322 -0.2179 C.3 1 LIG1 -0.0059 11 C -3.6960 -0.6756 -0.5814 C.ar 1 LIG1 0.0060 12 N -4.5460 0.4122 -0.4419 N.ar 1 LIG1 -0.3604 13 C 2.4991 0.7097 -0.2166 C.3 1 LIG1 0.0138 14 N 3.8869 3.3647 1.8873 N.am 1 LIG1 -0.3098 15 C -3.8362 1.5304 -0.1031 C.ar 1 LIG1 0.0473 16 H 0.1017 0.5664 -1.5025 H 1 LIG1 0.0515 17 O 3.6639 3.3228 -0.3691 O.2 1 LIG1 -0.2751 18 C -1.9072 3.4485 0.5580 C.ar 1 LIG1 -0.0536 19 C 1.7767 -1.3728 -1.0827 C.3 1 LIG1 -0.0121 20 CA 4.8878 4.4251 2.0278 C.3 1 LIG1 0.0459 21 O 4.9080 6.8634 2.1485 O.3 1 LIG1 -0.3932 22 C -3.2678 3.8042 0.4928 C.ar 1 LIG1 -0.0592 23 C -4.2267 2.8317 0.1541 C.ar 1 LIG1 -0.0378 24 C 4.3671 5.7622 1.4485 C.3 1 LIG1 0.0625 25 C 6.2531 3.9732 1.4575 C.3 1 LIG1 -0.0352 26 C 7.4231 4.9002 1.8126 C.3 1 LIG1 -0.0635 27 H 0.7137 3.1993 1.4442 H 1 LIG1 0.0583 28 H 2.4835 1.2903 1.8530 H 1 LIG1 0.0450 29 H -0.9092 -1.1829 0.7674 H 1 LIG1 0.0332 30 H -0.9453 -1.5527 -0.9283 H 1 LIG1 0.0332 31 H -4.0452 -1.6666 -0.8325 H 1 LIG1 0.0810 32 H -5.5475 0.3731 -0.5652 H 1 LIG1 0.1653 33 H 2.4949 1.1679 -1.2076 H 1 LIG1 0.0437 34 H 3.4722 0.2320 -0.0923 H 1 LIG1 0.0437 35 H 3.5635 2.9471 2.7478 H 1 LIG1 0.1491 36 H -1.1814 4.2088 0.8048 H 1 LIG1 0.0624 37 H 1.7506 -1.0233 -2.1158 H 1 LIG1 0.0391 38 H 2.7777 -1.7560 -0.8812 H 1 LIG1 0.0391 39 H 1.0969 -2.2179 -0.9861 H 1 LIG1 0.0391 40 HA 4.9965 4.5440 3.1070 H 1 LIG1 0.0521 41 H 4.5632 7.6586 1.7714 H 1 LIG1 0.2095 42 H -3.5733 4.8202 0.6959 H 1 LIG1 0.0618 43 H -5.2706 3.1031 0.0990 H 1 LIG1 0.0638 44 H1 4.5939 5.8493 0.3853 H 1 LIG1 0.0575 45 H2 3.2828 5.8267 1.5487 H 1 LIG1 0.0575 46 H 6.4834 2.9771 1.8376 H 1 LIG1 0.0281 47 H 6.1961 3.8753 0.3730 H 1 LIG1 0.0281 48 H 8.3659 4.4852 1.4558 H 1 LIG1 0.0230 49 H 7.3072 5.8834 1.3570 H 1 LIG1 0.0230 50 H 7.5066 5.0351 2.8912 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1634 1.6084 0.1904 C.2 1 LIG1 -0.0254 2 C -2.4841 -0.1425 -0.6145 C.ar 1 LIG1 -0.0200 3 C -0.2658 0.1697 0.7321 C.3 1 LIG1 0.0397 4 C 0.9956 2.2908 0.2131 C.2 1 LIG1 -0.0658 5 C -1.4108 2.1762 -0.3395 C.ar 1 LIG1 -0.0112 6 C 2.2682 1.7093 0.7912 C.3 1 LIG1 0.0669 7 N 1.0545 -0.4472 0.9710 N.3 1 LIG1 -0.2971 8 C -2.4272 1.2657 -0.6699 C.ar 1 LIG1 0.0103 9 C 3.1094 2.7323 1.5652 C.2 1 LIG1 0.2214 10 C -1.1737 -0.7442 -0.1563 C.3 1 LIG1 -0.0059 11 C -3.7105 -0.5942 -1.0274 C.ar 1 LIG1 0.0060 12 N -4.4259 0.5484 -1.3561 N.ar 1 LIG1 -0.3604 13 C 1.9468 0.4793 1.6696 C.3 1 LIG1 0.0138 14 N 4.0568 3.3743 0.8629 N.am 1 LIG1 -0.3098 15 C -3.6619 1.6635 -1.1520 C.ar 1 LIG1 0.0473 16 H -0.7698 0.2756 1.6945 H 1 LIG1 0.0515 17 O 2.8962 2.9451 2.7591 O.2 1 LIG1 -0.2751 18 C -1.6813 3.5486 -0.5510 C.ar 1 LIG1 -0.0536 19 C 0.9511 -1.6673 1.7666 C.3 1 LIG1 -0.0121 20 CA 4.9636 4.3930 1.3888 C.3 1 LIG1 0.0459 21 O 7.3687 4.8026 1.3648 O.3 1 LIG1 -0.3932 22 C -2.9301 3.9662 -1.0491 C.ar 1 LIG1 -0.0592 23 C -3.9188 3.0089 -1.3421 C.ar 1 LIG1 -0.0378 24 C 6.2837 4.3346 0.5910 C.3 1 LIG1 0.0625 25 C 4.2716 5.7746 1.3417 C.3 1 LIG1 -0.0352 26 C 5.0564 6.9016 2.0263 C.3 1 LIG1 -0.0635 27 H 1.0608 3.2910 -0.1887 H 1 LIG1 0.0583 28 H 2.8603 1.3697 -0.0603 H 1 LIG1 0.0450 29 H -1.4000 -1.6678 0.3744 H 1 LIG1 0.0332 30 H -0.6056 -1.0446 -1.0377 H 1 LIG1 0.0332 31 H -4.1160 -1.5907 -1.1255 H 1 LIG1 0.0810 32 H -5.3734 0.5474 -1.7057 H 1 LIG1 0.1653 33 H 2.8795 -0.0277 1.9220 H 1 LIG1 0.0437 34 H 1.4841 0.7800 2.6117 H 1 LIG1 0.0437 35 H 4.1554 3.1405 -0.1142 H 1 LIG1 0.1491 36 H -0.9377 4.2956 -0.3169 H 1 LIG1 0.0624 37 H 0.4058 -2.4479 1.2384 H 1 LIG1 0.0391 38 H 1.9418 -2.0709 1.9787 H 1 LIG1 0.0391 39 H 0.4522 -1.4793 2.7183 H 1 LIG1 0.0391 40 HA 5.1820 4.1380 2.4282 H 1 LIG1 0.0521 41 H 8.1589 4.7326 0.8510 H 1 LIG1 0.2095 42 H -3.1302 5.0170 -1.1998 H 1 LIG1 0.0618 43 H -4.8792 3.3270 -1.7200 H 1 LIG1 0.0638 44 H1 6.5175 3.3053 0.3152 H 1 LIG1 0.0575 45 H2 6.2122 4.9032 -0.3370 H 1 LIG1 0.0575 46 H 4.0679 6.0529 0.3070 H 1 LIG1 0.0281 47 H 3.2984 5.7036 1.8293 H 1 LIG1 0.0281 48 H 4.4752 7.8237 2.0384 H 1 LIG1 0.0230 49 H 5.2936 6.6451 3.0591 H 1 LIG1 0.0230 50 H 5.9908 7.1130 1.5071 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2000 1.8051 -0.5833 C.2 1 LIG1 -0.0254 2 C -2.3818 0.1542 0.6796 C.ar 1 LIG1 -0.0200 3 C 0.0907 0.3614 -0.1254 C.3 1 LIG1 0.0397 4 C 0.7854 2.6971 -0.7968 C.2 1 LIG1 -0.0658 5 C -1.6196 2.1206 -0.7903 C.ar 1 LIG1 -0.0112 6 C 2.2425 2.3649 -0.5570 C.3 1 LIG1 0.0669 7 N 1.4880 0.1527 0.3040 N.3 1 LIG1 -0.2971 8 C -2.5478 1.2769 -0.1589 C.ar 1 LIG1 0.0103 9 C 2.7899 2.9687 0.7466 C.2 1 LIG1 0.2214 10 C -0.9220 -0.1332 0.9583 C.3 1 LIG1 -0.0059 11 C -3.5983 -0.3610 1.0445 C.ar 1 LIG1 0.0060 12 N -4.5373 0.4576 0.4329 N.ar 1 LIG1 -0.3604 13 C 2.4221 0.8301 -0.5986 C.3 1 LIG1 0.0138 14 N 3.8673 3.7616 0.6299 N.am 1 LIG1 -0.3098 15 C -3.9160 1.4432 -0.2825 C.ar 1 LIG1 0.0473 16 H -0.0780 -0.2434 -1.0182 H 1 LIG1 0.0515 17 O 2.2428 2.7387 1.8258 O.2 1 LIG1 -0.2751 18 C -2.1371 3.1947 -1.5513 C.ar 1 LIG1 -0.0536 19 C 1.8372 -1.2634 0.3598 C.3 1 LIG1 -0.0121 20 CA 4.5348 4.4518 1.7315 C.3 1 LIG1 0.0459 21 O 5.6591 3.8402 3.8083 O.3 1 LIG1 -0.3932 22 C -3.5271 3.3792 -1.6793 C.ar 1 LIG1 -0.0592 23 C -4.4102 2.4889 -1.0407 C.ar 1 LIG1 -0.0378 24 C 5.4976 3.4798 2.4525 C.3 1 LIG1 0.0625 25 C 5.2330 5.7098 1.1738 C.3 1 LIG1 -0.0352 26 C 5.8171 6.6384 2.2470 C.3 1 LIG1 -0.0635 27 H 0.5676 3.7072 -1.1091 H 1 LIG1 0.0583 28 H 2.8022 2.7846 -1.3941 H 1 LIG1 0.0450 29 H -0.6552 0.3214 1.9133 H 1 LIG1 0.0332 30 H -0.8143 -1.2066 1.1056 H 1 LIG1 0.0332 31 H -3.8675 -1.1986 1.6714 H 1 LIG1 0.0810 32 H -5.5368 0.3409 0.5171 H 1 LIG1 0.1653 33 H 2.2819 0.4616 -1.6163 H 1 LIG1 0.0437 34 H 3.4474 0.5831 -0.3179 H 1 LIG1 0.0437 35 H 4.2512 3.9028 -0.2930 H 1 LIG1 0.1491 36 H -1.4712 3.8784 -2.0560 H 1 LIG1 0.0624 37 H 1.6861 -1.7473 -0.6061 H 1 LIG1 0.0391 38 H 2.8840 -1.3871 0.6395 H 1 LIG1 0.0391 39 H 1.2503 -1.7945 1.1075 H 1 LIG1 0.0391 40 HA 3.7604 4.7755 2.4304 H 1 LIG1 0.0521 41 H 4.8165 3.7897 4.2340 H 1 LIG1 0.2095 42 H -3.9136 4.1978 -2.2688 H 1 LIG1 0.0618 43 H -5.4767 2.6265 -1.1404 H 1 LIG1 0.0638 44 H1 5.1049 2.4622 2.4451 H 1 LIG1 0.0575 45 H2 6.4686 3.4446 1.9575 H 1 LIG1 0.0575 46 H 6.0228 5.4201 0.4794 H 1 LIG1 0.0281 47 H 4.5134 6.2837 0.5882 H 1 LIG1 0.0281 48 H 6.2197 7.5449 1.7947 H 1 LIG1 0.0230 49 H 5.0554 6.9371 2.9675 H 1 LIG1 0.0230 50 H 6.6294 6.1590 2.7931 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3914 1.5029 0.6070 C.2 1 LIG1 -0.0254 2 C -2.2921 0.1601 -1.2777 C.ar 1 LIG1 -0.0200 3 C -0.1754 0.0398 0.1929 C.3 1 LIG1 0.0397 4 C 0.6185 2.3014 0.9923 C.2 1 LIG1 -0.0658 5 C -1.7867 1.9422 0.5109 C.ar 1 LIG1 -0.0112 6 C 2.0637 1.8533 0.9218 C.3 1 LIG1 0.0669 7 N 1.2234 -0.4190 0.2311 N.3 1 LIG1 -0.2971 8 C -2.5833 1.2394 -0.4100 C.ar 1 LIG1 0.0103 9 C 3.0273 2.9753 0.5133 C.2 1 LIG1 0.2214 10 C -0.8388 -0.2681 -1.1788 C.3 1 LIG1 -0.0059 11 C -3.4080 -0.1977 -1.9886 C.ar 1 LIG1 0.0060 12 N -4.4043 0.6721 -1.5647 N.ar 1 LIG1 -0.3604 13 C 2.1874 0.6487 -0.0505 C.3 1 LIG1 0.0138 14 N 3.6459 3.6228 1.5139 N.am 1 LIG1 -0.3098 15 C -3.9160 1.5379 -0.6253 C.ar 1 LIG1 0.0473 16 H -0.7368 -0.5539 0.9170 H 1 LIG1 0.0515 17 O 3.1976 3.2537 -0.6740 O.2 1 LIG1 -0.2751 18 C -2.3879 3.0152 1.2060 C.ar 1 LIG1 -0.0536 19 C 1.5285 -1.0751 1.4990 C.3 1 LIG1 -0.0121 20 CA 4.5911 4.7267 1.3582 C.3 1 LIG1 0.0459 21 O 4.8558 6.9714 2.2813 O.3 1 LIG1 -0.3932 22 C -3.7445 3.3295 0.9947 C.ar 1 LIG1 -0.0592 23 C -4.5016 2.5770 0.0759 C.ar 1 LIG1 -0.0378 24 C 4.4792 5.6463 2.5930 C.3 1 LIG1 0.0625 25 C 6.0122 4.1625 1.1320 C.3 1 LIG1 -0.0352 26 C 7.0670 5.2206 0.7820 C.3 1 LIG1 -0.0635 27 H 0.4341 3.3246 1.2858 H 1 LIG1 0.0583 28 H 2.3462 1.5381 1.9268 H 1 LIG1 0.0450 29 H -0.7613 -1.3370 -1.3799 H 1 LIG1 0.0332 30 H -0.2689 0.2226 -1.9687 H 1 LIG1 0.0332 31 H -3.5724 -0.9611 -2.7351 H 1 LIG1 0.0810 32 H -5.3525 0.6650 -1.9123 H 1 LIG1 0.1653 33 H 2.0179 0.9787 -1.0767 H 1 LIG1 0.0437 34 H 3.1992 0.2413 -0.0258 H 1 LIG1 0.0437 35 H 3.4455 3.3278 2.4585 H 1 LIG1 0.1491 36 H -1.8142 3.5953 1.9135 H 1 LIG1 0.0624 37 H 0.9075 -1.9631 1.6216 H 1 LIG1 0.0391 38 H 2.5697 -1.3980 1.5269 H 1 LIG1 0.0391 39 H 1.3461 -0.4214 2.3522 H 1 LIG1 0.0391 40 HA 4.2908 5.2988 0.4777 H 1 LIG1 0.0521 41 H 4.2859 7.2953 1.6004 H 1 LIG1 0.2095 42 H -4.2024 4.1449 1.5354 H 1 LIG1 0.0618 43 H -5.5418 2.8179 -0.0863 H 1 LIG1 0.0638 44 H1 3.4478 5.6891 2.9461 H 1 LIG1 0.0575 45 H2 5.0818 5.2727 3.4216 H 1 LIG1 0.0575 46 H 6.3359 3.6074 2.0133 H 1 LIG1 0.0281 47 H 5.9836 3.4388 0.3164 H 1 LIG1 0.0281 48 H 8.0220 4.7498 0.5481 H 1 LIG1 0.0230 49 H 6.7647 5.8066 -0.0863 H 1 LIG1 0.0230 50 H 7.2377 5.9070 1.6111 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE METHYLERGONOVINE 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3102 1.6928 0.1982 C.2 1 LIG1 -0.0254 2 C -2.5764 -0.2492 -0.2406 C.ar 1 LIG1 -0.0200 3 C -0.0338 0.3207 -0.4458 C.3 1 LIG1 0.0397 4 C 0.6755 2.4296 0.7412 C.2 1 LIG1 -0.0658 5 C -1.7111 2.1355 0.1693 C.ar 1 LIG1 -0.0112 6 C 2.1211 1.9799 0.7370 C.3 1 LIG1 0.0669 7 N 1.3111 -0.1999 -0.1282 N.3 1 LIG1 -0.2971 8 C -2.6806 1.1449 -0.0541 C.ar 1 LIG1 0.0103 9 C 3.1150 3.1221 0.4915 C.2 1 LIG1 0.2214 10 C -1.1469 -0.7306 -0.1225 C.3 1 LIG1 -0.0059 11 C -3.8127 -0.8041 -0.4460 C.ar 1 LIG1 0.0060 12 N -4.7030 0.2578 -0.3754 N.ar 1 LIG1 -0.3604 13 C 2.3271 0.8418 -0.2877 C.3 1 LIG1 0.0138 14 N 3.6437 3.6952 1.5847 N.am 1 LIG1 -0.3098 15 C -4.0336 1.4249 -0.1337 C.ar 1 LIG1 0.0473 16 H -0.0796 0.5091 -1.5199 H 1 LIG1 0.0515 17 O 3.3872 3.4802 -0.6548 O.2 1 LIG1 -0.2751 18 C -2.1731 3.4605 0.3488 C.ar 1 LIG1 -0.0536 19 C 1.6761 -1.3266 -0.9823 C.3 1 LIG1 -0.0121 20 CA 4.5948 4.8053 1.5892 C.3 1 LIG1 0.0459 21 O 4.7836 6.9665 2.7057 O.3 1 LIG1 -0.3932 22 C -3.5475 3.7578 0.2789 C.ar 1 LIG1 -0.0592 23 C -4.4717 2.7262 0.0306 C.ar 1 LIG1 -0.0378 24 C 4.3902 5.6216 2.8832 C.3 1 LIG1 0.0625 25 C 6.0308 4.2576 1.4225 C.3 1 LIG1 -0.0352 26 C 7.1051 5.3379 1.2393 C.3 1 LIG1 -0.0635 27 H 0.4671 3.3804 1.2088 H 1 LIG1 0.0583 28 H 2.3158 1.5770 1.7323 H 1 LIG1 0.0450 29 H -0.9903 -1.0998 0.8918 H 1 LIG1 0.0332 30 H -1.0343 -1.5988 -0.7703 H 1 LIG1 0.0332 31 H -4.1258 -1.8240 -0.6157 H 1 LIG1 0.0810 32 H -5.7038 0.1710 -0.4790 H 1 LIG1 0.1653 33 H 2.2916 1.2231 -1.3102 H 1 LIG1 0.0437 34 H 3.3200 0.4128 -0.1436 H 1 LIG1 0.0437 35 H 3.3618 3.3362 2.4851 H 1 LIG1 0.1491 36 H -1.4747 4.2648 0.5254 H 1 LIG1 0.0624 37 H 1.6225 -1.0579 -2.0382 H 1 LIG1 0.0391 38 H 2.6941 -1.6548 -0.7688 H 1 LIG1 0.0391 39 H 1.0316 -2.1875 -0.8112 H 1 LIG1 0.0391 40 HA 4.3570 5.4488 0.7393 H 1 LIG1 0.0521 41 H 4.6264 7.4362 3.5106 H 1 LIG1 0.2095 42 H -3.8901 4.7739 0.4094 H 1 LIG1 0.0618 43 H -5.5261 2.9524 -0.0280 H 1 LIG1 0.0638 44 H1 3.3352 5.6386 3.1608 H 1 LIG1 0.0575 45 H2 4.9314 5.1801 3.7208 H 1 LIG1 0.0575 46 H 6.2905 3.6305 2.2762 H 1 LIG1 0.0281 47 H 6.0648 3.6039 0.5500 H 1 LIG1 0.0281 48 H 8.0759 4.8854 1.0363 H 1 LIG1 0.0230 49 H 6.8640 5.9954 0.4037 H 1 LIG1 0.0230 50 H 7.2132 5.9522 2.1329 H 1 LIG1 0.0230 @BOND 1 1 3 1 2 1 4 2 3 1 5 1 4 2 8 ar 5 2 11 ar 6 2 10 1 7 3 7 1 8 3 10 1 9 3 16 1 10 4 6 1 11 4 27 1 12 5 8 ar 13 5 18 ar 14 6 9 1 15 6 13 1 16 6 28 1 17 7 19 1 18 7 13 1 19 8 15 ar 20 9 14 am 21 9 17 2 22 10 29 1 23 10 30 1 24 11 12 ar 25 11 31 1 26 12 15 ar 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 23 ar 33 18 22 ar 34 18 36 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 24 1 39 20 25 1 40 20 40 1 41 21 24 1 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9402 2.3568 0.4553 S.3 1 LIG1 -0.1536 2 O 1.3204 1.0495 -4.0871 O.2 1 LIG1 -0.2528 3 O -6.2951 -0.8535 -1.6779 O.3 1 LIG1 -0.4806 4 O -6.8327 -1.3882 0.4944 O.2 1 LIG1 -0.2510 5 N 0.4493 0.2332 -2.1426 N.am 1 LIG1 -0.2937 6 N 2.5230 0.8294 -2.1600 N.am 1 LIG1 -0.2940 7 C 0.8594 -0.0402 -0.7741 C.3 1 LIG1 0.0555 8 C 2.3346 0.4005 -0.7852 C.3 1 LIG1 0.0529 9 C 0.0820 0.7756 0.2848 C.3 1 LIG1 0.0255 10 C 2.5393 1.5549 0.2091 C.3 1 LIG1 0.0143 11 C -1.4252 0.9660 0.0242 C.3 1 LIG1 -0.0394 12 C -2.2153 -0.3527 0.0242 C.3 1 LIG1 -0.0515 13 C 1.4212 0.7346 -2.9051 C.2 1 LIG1 0.3002 14 C -3.7186 -0.1372 -0.2019 C.3 1 LIG1 -0.0430 15 C -4.5067 -1.4579 -0.2036 C.3 1 LIG1 0.0448 16 C -6.0054 -1.2339 -0.4008 C.2 1 LIG1 0.3047 17 H 0.7635 -1.1108 -0.5882 H 1 LIG1 0.0528 18 H 3.0106 -0.4287 -0.5727 H 1 LIG1 0.0525 19 H 0.2054 0.2724 1.2447 H 1 LIG1 0.0431 20 H 3.2961 2.2694 -0.1164 H 1 LIG1 0.0395 21 H 2.8596 1.1540 1.1712 H 1 LIG1 0.0395 22 H -1.8332 1.6160 0.7993 H 1 LIG1 0.0276 23 H -1.5815 1.4943 -0.9170 H 1 LIG1 0.0276 24 H -0.4899 0.0664 -2.4723 H 1 LIG1 0.1506 25 H 3.4032 1.1826 -2.5056 H 1 LIG1 0.1506 26 H -1.8285 -1.0146 -0.7512 H 1 LIG1 0.0266 27 H -2.0614 -0.8672 0.9735 H 1 LIG1 0.0266 28 H -4.1101 0.5210 0.5753 H 1 LIG1 0.0270 29 H -3.8675 0.3824 -1.1497 H 1 LIG1 0.0270 30 H -4.1417 -2.1152 -0.9938 H 1 LIG1 0.0377 31 H -4.3528 -1.9860 0.7382 H 1 LIG1 0.0377 32 H -7.2207 -0.7150 -1.8072 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.0228 2.0406 1.1713 S.3 1 LIG1 -0.1536 2 O 2.0766 -0.8984 -3.7942 O.2 1 LIG1 -0.2528 3 O -6.4959 -0.1632 -1.2913 O.3 1 LIG1 -0.4806 4 O -6.6793 -1.7973 0.3179 O.2 1 LIG1 -0.2510 5 N 0.7278 -0.3562 -2.0223 N.am 1 LIG1 -0.2937 6 N 2.6969 0.5818 -2.1577 N.am 1 LIG1 -0.2940 7 C 0.7274 0.7254 -1.0640 C.3 1 LIG1 0.0555 8 C 2.2044 0.8565 -0.8284 C.3 1 LIG1 0.0529 9 C 0.1307 0.6650 0.3384 C.3 1 LIG1 0.0255 10 C 2.3377 2.1818 -0.1007 C.3 1 LIG1 0.0143 11 C -1.3941 0.8602 0.3962 C.3 1 LIG1 -0.0394 12 C -2.1883 -0.3189 -0.1876 C.3 1 LIG1 -0.0515 13 C 1.8547 -0.2822 -2.7562 C.2 1 LIG1 0.3002 14 C -3.7059 -0.1325 -0.0472 C.3 1 LIG1 -0.0430 15 C -4.4985 -1.3116 -0.6363 C.3 1 LIG1 0.0448 16 C -6.0068 -1.1334 -0.4672 C.2 1 LIG1 0.3047 17 H 0.3338 1.6065 -1.5798 H 1 LIG1 0.0528 18 H 2.5744 0.0589 -0.1775 H 1 LIG1 0.0525 19 H 0.4105 -0.2678 0.8305 H 1 LIG1 0.0431 20 H 2.1297 3.0261 -0.7592 H 1 LIG1 0.0395 21 H 3.3208 2.3196 0.3497 H 1 LIG1 0.0395 22 H -1.6874 0.9977 1.4376 H 1 LIG1 0.0276 23 H -1.6685 1.7814 -0.1194 H 1 LIG1 0.0276 24 H -0.0858 -0.9032 -2.2620 H 1 LIG1 0.1506 25 H 3.6310 0.7967 -2.4744 H 1 LIG1 0.1506 26 H -1.9416 -0.4427 -1.2420 H 1 LIG1 0.0266 27 H -1.8885 -1.2412 0.3115 H 1 LIG1 0.0266 28 H -3.9593 -0.0126 1.0073 H 1 LIG1 0.0270 29 H -4.0005 0.7941 -0.5423 H 1 LIG1 0.0270 30 H -4.2738 -1.4258 -1.6975 H 1 LIG1 0.0377 31 H -4.1997 -2.2419 -0.1517 H 1 LIG1 0.0377 32 H -7.4286 -0.0493 -1.1932 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.0688 1.9766 1.2783 S.3 1 LIG1 -0.1536 2 O 1.7005 -0.9655 -3.7601 O.2 1 LIG1 -0.2528 3 O -6.5945 -0.3908 0.0928 O.3 1 LIG1 -0.4806 4 O -6.3846 -0.9891 -2.1189 O.2 1 LIG1 -0.2510 5 N 0.7870 -0.7221 -1.6726 N.am 1 LIG1 -0.2937 6 N 2.1830 0.8035 -2.3842 N.am 1 LIG1 -0.2940 7 C 1.1260 0.0882 -0.5259 C.3 1 LIG1 0.0555 8 C 1.5466 1.3567 -1.2113 C.3 1 LIG1 0.0529 9 C 0.1855 0.5101 0.6044 C.3 1 LIG1 0.0255 10 C 2.2508 2.1370 -0.1170 C.3 1 LIG1 0.0143 11 C -1.2671 0.8514 0.2076 C.3 1 LIG1 -0.0394 12 C -2.1470 -0.3836 -0.0487 C.3 1 LIG1 -0.0515 13 C 1.5685 -0.3520 -2.7052 C.2 1 LIG1 0.3002 14 C -3.5996 -0.0108 -0.3781 C.3 1 LIG1 -0.0430 15 C -4.4787 -1.2464 -0.6345 C.3 1 LIG1 0.0448 16 C -5.9157 -0.8672 -0.9899 C.2 1 LIG1 0.3047 17 H 1.9915 -0.3963 -0.0635 H 1 LIG1 0.0528 18 H 0.6907 1.9374 -1.5615 H 1 LIG1 0.0525 19 H 0.1688 -0.2575 1.3789 H 1 LIG1 0.0431 20 H 2.4198 3.1804 -0.3834 H 1 LIG1 0.0395 21 H 3.2058 1.6830 0.1506 H 1 LIG1 0.0395 22 H -1.7179 1.4217 1.0207 H 1 LIG1 0.0276 23 H -1.2913 1.5083 -0.6611 H 1 LIG1 0.0276 24 H 0.2436 -1.5716 -1.6291 H 1 LIG1 0.1506 25 H 2.7982 1.3217 -2.9941 H 1 LIG1 0.1506 26 H -1.7378 -0.9715 -0.8692 H 1 LIG1 0.0266 27 H -2.1306 -1.0290 0.8304 H 1 LIG1 0.0266 28 H -4.0159 0.5739 0.4437 H 1 LIG1 0.0270 29 H -3.6152 0.6370 -1.2561 H 1 LIG1 0.0270 30 H -4.0616 -1.8391 -1.4497 H 1 LIG1 0.0377 31 H -4.4914 -1.8907 0.2455 H 1 LIG1 0.0377 32 H -7.4845 -0.1563 -0.1198 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.3106 0.6160 0.8628 S.3 1 LIG1 -0.1536 2 O 3.4528 0.2011 -3.3302 O.2 1 LIG1 -0.2528 3 O -6.7577 0.1314 -0.3807 O.3 1 LIG1 -0.4806 4 O -6.8435 -1.9466 0.6033 O.2 1 LIG1 -0.2510 5 N 1.3897 -0.1541 -2.4216 N.am 1 LIG1 -0.2937 6 N 2.2886 1.7929 -2.1819 N.am 1 LIG1 -0.2940 7 C 0.3767 0.5588 -1.6615 C.3 1 LIG1 0.0555 8 C 1.0304 1.9406 -1.4719 C.3 1 LIG1 0.0529 9 C 0.1114 -0.1003 -0.2887 C.3 1 LIG1 0.0255 10 C 1.2461 2.2132 0.0244 C.3 1 LIG1 0.0143 11 C -1.3207 0.1404 0.2288 C.3 1 LIG1 -0.0394 12 C -2.3879 -0.6982 -0.4950 C.3 1 LIG1 -0.0515 13 C 2.4684 0.5782 -2.7014 C.2 1 LIG1 0.3002 14 C -3.7970 -0.4685 0.0704 C.3 1 LIG1 -0.0430 15 C -4.8633 -1.3092 -0.6518 C.3 1 LIG1 0.0448 16 C -6.2584 -1.0977 -0.0649 C.2 1 LIG1 0.3047 17 H -0.5237 0.6262 -2.2720 H 1 LIG1 0.0528 18 H 0.4468 2.7357 -1.9378 H 1 LIG1 0.0525 19 H 0.2868 -1.1762 -0.3318 H 1 LIG1 0.0431 20 H 0.3943 2.7651 0.4226 H 1 LIG1 0.0395 21 H 2.1408 2.8033 0.2255 H 1 LIG1 0.0395 22 H -1.3570 -0.1074 1.2906 H 1 LIG1 0.0276 23 H -1.5707 1.1996 0.1578 H 1 LIG1 0.0276 24 H 1.2794 -1.1162 -2.7063 H 1 LIG1 0.1506 25 H 2.9650 2.5385 -2.2550 H 1 LIG1 0.1506 26 H -2.3899 -0.4655 -1.5597 H 1 LIG1 0.0266 27 H -2.1340 -1.7557 -0.4122 H 1 LIG1 0.0266 28 H -3.8027 -0.7078 1.1350 H 1 LIG1 0.0270 29 H -4.0467 0.5907 -0.0086 H 1 LIG1 0.0270 30 H -4.8862 -1.0604 -1.7135 H 1 LIG1 0.0377 31 H -4.6125 -2.3686 -0.5845 H 1 LIG1 0.0377 32 H -7.6212 0.2677 -0.0225 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6933 2.3663 0.1341 S.3 1 LIG1 -0.1536 2 O 3.2078 1.0380 -3.6414 O.2 1 LIG1 -0.2528 3 O -6.8423 -0.4494 0.5600 O.3 1 LIG1 -0.4806 4 O -6.3527 -2.6539 0.1190 O.2 1 LIG1 -0.2510 5 N 1.1261 0.7014 -2.7688 N.am 1 LIG1 -0.2937 6 N 2.8355 0.2933 -1.5167 N.am 1 LIG1 -0.2940 7 C 0.5014 0.2610 -1.5327 C.3 1 LIG1 0.0555 8 C 1.7228 -0.0075 -0.6333 C.3 1 LIG1 0.0529 9 C -0.3899 1.3599 -0.9103 C.3 1 LIG1 0.0255 10 C 1.6887 0.9292 0.5837 C.3 1 LIG1 0.0143 11 C -1.5491 0.7906 -0.0682 C.3 1 LIG1 -0.0394 12 C -2.6913 0.1978 -0.9108 C.3 1 LIG1 -0.0515 13 C 2.4589 0.7091 -2.7262 C.2 1 LIG1 0.3002 14 C -3.8489 -0.3221 -0.0462 C.3 1 LIG1 -0.0430 15 C -4.9921 -0.9119 -0.8892 C.3 1 LIG1 0.0448 16 C -6.1268 -1.4544 -0.0212 C.2 1 LIG1 0.3047 17 H -0.0503 -0.6565 -1.7370 H 1 LIG1 0.0528 18 H 1.7813 -1.0524 -0.3256 H 1 LIG1 0.0525 19 H -0.8091 2.0064 -1.6826 H 1 LIG1 0.0431 20 H 2.6822 1.2248 0.9221 H 1 LIG1 0.0395 21 H 1.1951 0.4288 1.4172 H 1 LIG1 0.0395 22 H -1.1723 0.0389 0.6264 H 1 LIG1 0.0276 23 H -1.9617 1.5906 0.5480 H 1 LIG1 0.0276 24 H 0.5924 0.9759 -3.5802 H 1 LIG1 0.1506 25 H 3.7993 0.2100 -1.2285 H 1 LIG1 0.1506 26 H -3.0670 0.9583 -1.5965 H 1 LIG1 0.0266 27 H -2.3168 -0.6164 -1.5309 H 1 LIG1 0.0266 28 H -3.4727 -1.0812 0.6414 H 1 LIG1 0.0270 29 H -4.2294 0.4924 0.5722 H 1 LIG1 0.0270 30 H -5.3947 -0.1547 -1.5631 H 1 LIG1 0.0377 31 H -4.6150 -1.7203 -1.5169 H 1 LIG1 0.0377 32 H -7.5469 -0.7780 1.0967 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.5813 2.5573 0.7727 S.3 1 LIG1 -0.1536 2 O 1.6659 -1.0411 -3.7352 O.2 1 LIG1 -0.2528 3 O -5.6978 0.0687 -1.8674 O.3 1 LIG1 -0.4806 4 O -6.6212 -0.9155 -0.0040 O.2 1 LIG1 -0.2510 5 N 0.2273 -0.0463 -2.2548 N.am 1 LIG1 -0.2937 6 N 2.3580 0.4254 -2.1148 N.am 1 LIG1 -0.2940 7 C 0.3372 1.0899 -1.3705 C.3 1 LIG1 0.0555 8 C 1.7555 0.9328 -0.9036 C.3 1 LIG1 0.0529 9 C -0.4964 1.3607 -0.1166 C.3 1 LIG1 0.0255 10 C 2.0690 2.2737 -0.2652 C.3 1 LIG1 0.0143 11 C -0.8442 0.1479 0.7788 C.3 1 LIG1 -0.0394 12 C -1.8676 -0.8476 0.1986 C.3 1 LIG1 -0.0515 13 C 1.4385 -0.2919 -2.7899 C.2 1 LIG1 0.3002 14 C -3.2607 -0.2470 -0.0517 C.3 1 LIG1 -0.0430 15 C -4.2776 -1.3045 -0.5129 C.3 1 LIG1 0.0448 16 C -5.6646 -0.7066 -0.7460 C.2 1 LIG1 0.3047 17 H 0.2473 1.9718 -2.0124 H 1 LIG1 0.0528 18 H 1.8542 0.1495 -0.1492 H 1 LIG1 0.0525 19 H -1.4118 1.8849 -0.3889 H 1 LIG1 0.0431 20 H 2.1567 3.0641 -1.0118 H 1 LIG1 0.0395 21 H 2.9795 2.2538 0.3338 H 1 LIG1 0.0395 22 H 0.0612 -0.3967 1.0435 H 1 LIG1 0.0276 23 H -1.2383 0.5218 1.7245 H 1 LIG1 0.0276 24 H -0.6463 -0.4221 -2.5931 H 1 LIG1 0.1506 25 H 3.3525 0.4002 -2.2863 H 1 LIG1 0.1506 26 H -1.4889 -1.2956 -0.7185 H 1 LIG1 0.0266 27 H -1.9686 -1.6733 0.9040 H 1 LIG1 0.0266 28 H -3.6190 0.2302 0.8618 H 1 LIG1 0.0270 29 H -3.1918 0.5374 -0.8057 H 1 LIG1 0.0270 30 H -3.9385 -1.7776 -1.4353 H 1 LIG1 0.0377 31 H -4.3588 -2.0963 0.2328 H 1 LIG1 0.0377 32 H -6.5534 0.4396 -2.0185 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7637 2.5216 0.7262 S.3 1 LIG1 -0.1536 2 O 1.3420 -1.2925 -3.6920 O.2 1 LIG1 -0.2528 3 O -6.2100 0.0034 -0.8672 O.3 1 LIG1 -0.4806 4 O -5.3654 -1.0464 -2.7322 O.2 1 LIG1 -0.2510 5 N 0.2230 -0.4837 -1.8627 N.am 1 LIG1 -0.2937 6 N 2.0683 0.5115 -2.4786 N.am 1 LIG1 -0.2940 7 C 0.5929 0.3922 -0.7744 C.3 1 LIG1 0.0555 8 C 1.4305 1.3874 -1.5241 C.3 1 LIG1 0.0529 9 C -0.3726 1.2524 0.0339 C.3 1 LIG1 0.0255 10 C 2.1432 2.1582 -0.4280 C.3 1 LIG1 0.0143 11 C -1.1285 0.5020 1.1469 C.3 1 LIG1 -0.0394 12 C -2.0699 -0.6150 0.6603 C.3 1 LIG1 -0.0515 13 C 1.2225 -0.4968 -2.7651 C.2 1 LIG1 0.3002 14 C -3.2228 -0.1203 -0.2282 C.3 1 LIG1 -0.0430 15 C -4.1863 -1.2534 -0.6183 C.3 1 LIG1 0.0448 16 C -5.3051 -0.7655 -1.5377 C.2 1 LIG1 0.3047 17 H 1.2061 -0.1967 -0.0856 H 1 LIG1 0.0528 18 H 0.8061 2.0822 -2.0935 H 1 LIG1 0.0525 19 H -1.0724 1.7615 -0.6296 H 1 LIG1 0.0431 20 H 2.6153 3.0710 -0.7915 H 1 LIG1 0.0395 21 H 2.8954 1.5464 0.0716 H 1 LIG1 0.0395 22 H -0.4051 0.0703 1.8396 H 1 LIG1 0.0276 23 H -1.7048 1.2207 1.7306 H 1 LIG1 0.0276 24 H -0.5315 -1.1531 -1.8219 H 1 LIG1 0.1506 25 H 2.8849 0.7566 -3.0191 H 1 LIG1 0.1506 26 H -1.4990 -1.3803 0.1346 H 1 LIG1 0.0266 27 H -2.4908 -1.1112 1.5356 H 1 LIG1 0.0266 28 H -3.7693 0.6653 0.2957 H 1 LIG1 0.0270 29 H -2.8206 0.3331 -1.1348 H 1 LIG1 0.0270 30 H -3.6400 -2.0498 -1.1253 H 1 LIG1 0.0377 31 H -4.6302 -1.6974 0.2735 H 1 LIG1 0.0377 32 H -6.9056 0.3071 -1.4297 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE BIOTIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.5845 0.0544 0.8846 S.3 1 LIG1 -0.1536 2 O 1.8224 -0.2336 -3.8427 O.2 1 LIG1 -0.2528 3 O -6.3859 -1.5474 0.5087 O.3 1 LIG1 -0.4806 4 O -6.5178 -1.5285 -1.7883 O.2 1 LIG1 -0.2510 5 N 0.4078 0.5861 -2.2509 N.am 1 LIG1 -0.2937 6 N 2.4708 1.2168 -2.2043 N.am 1 LIG1 -0.2940 7 C 0.4326 1.4717 -1.0973 C.3 1 LIG1 0.0555 8 C 1.9086 1.9078 -1.0571 C.3 1 LIG1 0.0529 9 C 0.0609 0.7746 0.2321 C.3 1 LIG1 0.0255 10 C 2.5507 1.4469 0.2615 C.3 1 LIG1 0.0143 11 C -1.0789 -0.2606 0.1614 C.3 1 LIG1 -0.0394 12 C -2.4310 0.3481 -0.2442 C.3 1 LIG1 -0.0515 13 C 1.5889 0.4581 -2.8560 C.2 1 LIG1 0.3002 14 C -3.5591 -0.6930 -0.2735 C.3 1 LIG1 -0.0430 15 C -4.9106 -0.0821 -0.6805 C.3 1 LIG1 0.0448 16 C -6.0222 -1.1292 -0.7373 C.2 1 LIG1 0.3047 17 H -0.2288 2.3170 -1.2919 H 1 LIG1 0.0528 18 H 2.0209 2.9838 -1.1964 H 1 LIG1 0.0525 19 H -0.2220 1.5514 0.9438 H 1 LIG1 0.0431 20 H 2.4867 2.2491 0.9972 H 1 LIG1 0.0395 21 H 3.6035 1.1837 0.1543 H 1 LIG1 0.0395 22 H -0.8135 -1.0679 -0.5219 H 1 LIG1 0.0276 23 H -1.1871 -0.7265 1.1416 H 1 LIG1 0.0276 24 H -0.4287 0.1079 -2.5514 H 1 LIG1 0.1506 25 H 3.4428 1.2941 -2.4653 H 1 LIG1 0.1506 26 H -2.6924 1.1462 0.4518 H 1 LIG1 0.0266 27 H -2.3466 0.8121 -1.2273 H 1 LIG1 0.0266 28 H -3.2949 -1.4914 -0.9686 H 1 LIG1 0.0270 29 H -3.6453 -1.1569 0.7103 H 1 LIG1 0.0270 30 H -5.1990 0.7004 0.0225 H 1 LIG1 0.0377 31 H -4.8267 0.3923 -1.6590 H 1 LIG1 0.0377 32 H -7.0743 -2.1938 0.4806 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 16 2 7 5 13 am 8 5 24 1 9 5 7 1 10 6 13 am 11 6 25 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 10 1 17 8 18 1 18 9 11 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 11 23 1 25 12 14 1 26 12 26 1 27 12 27 1 28 14 15 1 29 14 28 1 30 14 29 1 31 15 16 1 32 15 30 1 33 15 31 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6153 2.5178 -0.5418 O.3 1 LIG1 -0.4854 2 O 4.4838 2.7007 3.4703 O.3 1 LIG1 -0.5062 3 C 0.2991 1.2940 -1.2064 C.3 1 LIG1 0.1082 4 C -1.0347 1.6013 -1.9296 C.3 1 LIG1 -0.0132 5 C 0.1224 0.1821 -0.1533 C.3 1 LIG1 -0.0091 6 C -1.6338 0.4489 -2.7594 C.3 1 LIG1 -0.0492 7 C -3.6562 -0.2957 -4.2025 C.3 1 LIG1 -0.0439 8 C -2.9472 0.8539 -3.4520 C.3 1 LIG1 -0.0503 9 C 1.3771 0.0069 0.7036 C.3 1 LIG1 -0.0202 10 C -5.0842 0.1340 -4.6070 C.3 1 LIG1 -0.0505 11 C 1.4226 0.9884 -2.2226 C.3 1 LIG1 -0.0249 12 C 2.0013 1.3374 1.0975 C.ar 1 LIG1 0.0011 13 C -5.9800 -1.0155 -5.1024 C.3 1 LIG1 -0.0526 14 C 1.5786 2.5249 0.4483 C.ar 1 LIG1 0.1281 15 C -7.4214 -0.5544 -5.3832 C.3 1 LIG1 -0.0505 16 C -8.3923 -1.6908 -5.7750 C.3 1 LIG1 -0.0439 17 C -2.8382 -0.7694 -5.4202 C.3 1 LIG1 -0.0624 18 C -9.8500 -1.1792 -5.7452 C.3 1 LIG1 -0.0505 19 C 2.9958 1.3923 2.1046 C.ar 1 LIG1 -0.0021 20 C 2.1244 3.7719 0.8336 C.ar 1 LIG1 -0.0021 21 C -10.9160 -2.2854 -5.8387 C.3 1 LIG1 -0.0526 22 C 3.0914 3.8365 1.8677 C.ar 1 LIG1 -0.0024 23 C -8.0315 -2.3006 -7.1441 C.3 1 LIG1 -0.0624 24 C 3.5327 2.6437 2.4890 C.ar 1 LIG1 0.1234 25 C -12.3450 -1.7349 -5.6897 C.3 1 LIG1 -0.0507 26 C -13.4431 -2.8187 -5.6829 C.3 1 LIG1 -0.0467 27 C 3.4736 0.1101 2.7799 C.3 1 LIG1 -0.0359 28 C 1.6645 5.0439 0.1298 C.3 1 LIG1 -0.0359 29 C 3.6607 5.1841 2.3022 C.3 1 LIG1 -0.0359 30 C -14.7947 -2.2187 -5.2661 C.3 1 LIG1 -0.0627 31 C -13.5724 -3.5359 -7.0375 C.3 1 LIG1 -0.0627 32 H -1.7707 1.9197 -1.1900 H 1 LIG1 0.0304 33 H -0.8889 2.4619 -2.5842 H 1 LIG1 0.0304 34 H -0.7094 0.4506 0.4995 H 1 LIG1 0.0307 35 H -0.1400 -0.7709 -0.6122 H 1 LIG1 0.0307 36 H -0.9112 0.1283 -3.5079 H 1 LIG1 0.0267 37 H -1.8243 -0.4115 -2.1185 H 1 LIG1 0.0267 38 H -3.7487 -1.1333 -3.5097 H 1 LIG1 0.0298 39 H -3.6206 1.2441 -2.6877 H 1 LIG1 0.0268 40 H -2.7619 1.6815 -4.1380 H 1 LIG1 0.0268 41 H 1.1248 -0.5718 1.5926 H 1 LIG1 0.0316 42 H 2.1210 -0.5684 0.1517 H 1 LIG1 0.0316 43 H -5.5722 0.5901 -3.7446 H 1 LIG1 0.0268 44 H -5.0321 0.9139 -5.3679 H 1 LIG1 0.0268 45 H 1.2596 0.0360 -2.7265 H 1 LIG1 0.0268 46 H 1.4803 1.7637 -2.9870 H 1 LIG1 0.0268 47 H 2.4025 0.9356 -1.7488 H 1 LIG1 0.0268 48 H -5.5532 -1.4440 -6.0072 H 1 LIG1 0.0265 49 H -5.9937 -1.8105 -4.3560 H 1 LIG1 0.0265 50 H -7.7969 -0.0650 -4.4837 H 1 LIG1 0.0268 51 H -7.4179 0.2109 -6.1606 H 1 LIG1 0.0268 52 H -8.3032 -2.4741 -5.0209 H 1 LIG1 0.0298 53 H -3.3153 -1.6074 -5.9266 H 1 LIG1 0.0232 54 H -2.7135 0.0318 -6.1491 H 1 LIG1 0.0232 55 H -1.8458 -1.1130 -5.1315 H 1 LIG1 0.0232 56 H -10.0137 -0.6356 -4.8139 H 1 LIG1 0.0268 57 H -10.0017 -0.4536 -6.5455 H 1 LIG1 0.0268 58 H -10.8258 -2.7999 -6.7939 H 1 LIG1 0.0265 59 H -10.7332 -3.0308 -5.0638 H 1 LIG1 0.0265 60 H -8.1036 -1.5582 -7.9393 H 1 LIG1 0.0232 61 H -7.0185 -2.7006 -7.1543 H 1 LIG1 0.0232 62 H -8.6888 -3.1295 -7.4033 H 1 LIG1 0.0232 63 H -12.3998 -1.1759 -4.7545 H 1 LIG1 0.0268 64 H -12.5453 -1.0132 -6.4827 H 1 LIG1 0.0268 65 H -13.1773 -3.5650 -4.9330 H 1 LIG1 0.0295 66 H 4.4214 0.2352 3.3022 H 1 LIG1 0.0279 67 H 2.7336 -0.2282 3.5052 H 1 LIG1 0.0279 68 H 3.6264 -0.6835 2.0487 H 1 LIG1 0.0279 69 H 2.5105 5.6936 -0.0943 H 1 LIG1 0.0279 70 H 1.1684 4.8424 -0.8191 H 1 LIG1 0.0279 71 H 0.9666 5.5914 0.7634 H 1 LIG1 0.0279 72 H 4.0913 5.1571 3.3024 H 1 LIG1 0.0279 73 H 4.4377 5.5033 1.6074 H 1 LIG1 0.0279 74 H 2.8856 5.9499 2.3255 H 1 LIG1 0.0279 75 H -15.5682 -2.9858 -5.2179 H 1 LIG1 0.0232 76 H -14.7340 -1.7549 -4.2811 H 1 LIG1 0.0232 77 H -15.1251 -1.4570 -5.9730 H 1 LIG1 0.0232 78 H -14.3758 -4.2728 -7.0143 H 1 LIG1 0.0232 79 H -13.7931 -2.8312 -7.8398 H 1 LIG1 0.0232 80 H -12.6595 -4.0687 -7.3017 H 1 LIG1 0.0232 81 H 4.7854 3.5792 3.6408 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0583 2.5112 1.3613 O.3 1 LIG1 -0.4854 2 O 4.9797 2.9542 -1.2249 O.3 1 LIG1 -0.5062 3 C -0.7283 1.3267 1.2311 C.3 1 LIG1 0.1082 4 C -1.4069 1.3522 -0.1667 C.3 1 LIG1 -0.0132 5 C 0.1798 0.1058 1.4743 C.3 1 LIG1 -0.0091 6 C -2.3046 0.1433 -0.4916 C.3 1 LIG1 -0.0492 7 C -3.9388 -0.8794 -2.2260 C.3 1 LIG1 -0.0439 8 C -2.9407 0.2507 -1.8887 C.3 1 LIG1 -0.0503 9 C 1.3336 0.0570 0.4721 C.3 1 LIG1 -0.0202 10 C -4.7283 -0.5272 -3.5067 C.3 1 LIG1 -0.0505 11 C -1.7770 1.4344 2.3526 C.3 1 LIG1 -0.0249 12 C 1.9510 1.4294 0.2420 C.ar 1 LIG1 0.0011 13 C -5.9414 -1.4350 -3.7780 C.3 1 LIG1 -0.0526 14 C 1.2765 2.5853 0.7127 C.ar 1 LIG1 0.1281 15 C -6.7567 -0.9722 -4.9987 C.3 1 LIG1 -0.0505 16 C -8.0494 -1.7808 -5.2491 C.3 1 LIG1 -0.0439 17 C -3.2320 -2.2437 -2.3504 C.3 1 LIG1 -0.0624 18 C -8.9314 -1.0637 -6.2958 C.3 1 LIG1 -0.0505 19 C 3.1924 1.5536 -0.4284 C.ar 1 LIG1 -0.0021 20 C 1.8630 3.8616 0.5443 C.ar 1 LIG1 -0.0021 21 C -10.3609 -1.6214 -6.4146 C.3 1 LIG1 -0.0526 22 C 3.1034 3.9913 -0.1289 C.ar 1 LIG1 -0.0024 23 C -7.7407 -3.2329 -5.6646 C.3 1 LIG1 -0.0624 24 C 3.7671 2.8347 -0.6035 C.ar 1 LIG1 0.1234 25 C -11.2300 -0.8018 -7.3843 C.3 1 LIG1 -0.0507 26 C -12.6988 -1.2669 -7.4649 C.3 1 LIG1 -0.0467 27 C 3.9101 0.3111 -0.9475 C.3 1 LIG1 -0.0359 28 C 1.1479 5.0958 1.0831 C.3 1 LIG1 -0.0359 29 C 3.7237 5.3705 -0.3339 C.3 1 LIG1 -0.0359 30 C -13.5494 -0.2460 -8.2362 C.3 1 LIG1 -0.0627 31 C -12.8418 -2.6638 -8.0928 C.3 1 LIG1 -0.0627 32 H -2.0015 2.2631 -0.2471 H 1 LIG1 0.0304 33 H -0.6510 1.4375 -0.9474 H 1 LIG1 0.0304 34 H 0.6008 0.1843 2.4778 H 1 LIG1 0.0307 35 H -0.3809 -0.8288 1.4582 H 1 LIG1 0.0307 36 H -1.7142 -0.7692 -0.4296 H 1 LIG1 0.0267 37 H -3.0958 0.0563 0.2527 H 1 LIG1 0.0267 38 H -4.6546 -0.9421 -1.4051 H 1 LIG1 0.0298 39 H -3.4593 1.2086 -1.9463 H 1 LIG1 0.0268 40 H -2.1580 0.2884 -2.6477 H 1 LIG1 0.0268 41 H 2.0883 -0.6439 0.8294 H 1 LIG1 0.0316 42 H 0.9746 -0.3227 -0.4849 H 1 LIG1 0.0316 43 H -5.0900 0.4987 -3.4263 H 1 LIG1 0.0268 44 H -4.0584 -0.5414 -4.3675 H 1 LIG1 0.0268 45 H -2.4094 0.5483 2.4028 H 1 LIG1 0.0268 46 H -1.2994 1.5459 3.3265 H 1 LIG1 0.0268 47 H -2.4248 2.2994 2.2073 H 1 LIG1 0.0268 48 H -5.6021 -2.4572 -3.9345 H 1 LIG1 0.0265 49 H -6.5854 -1.4504 -2.8979 H 1 LIG1 0.0265 50 H -7.0205 0.0752 -4.8469 H 1 LIG1 0.0268 51 H -6.1292 -0.9961 -5.8907 H 1 LIG1 0.0268 52 H -8.6073 -1.8076 -4.3120 H 1 LIG1 0.0298 53 H -3.9386 -3.0488 -2.5473 H 1 LIG1 0.0232 54 H -2.5008 -2.2382 -3.1593 H 1 LIG1 0.0232 55 H -2.7102 -2.5139 -1.4333 H 1 LIG1 0.0232 56 H -9.0056 -0.0084 -6.0304 H 1 LIG1 0.0268 57 H -8.4428 -1.0931 -7.2707 H 1 LIG1 0.0268 58 H -10.3226 -2.6559 -6.7515 H 1 LIG1 0.0265 59 H -10.8289 -1.6306 -5.4296 H 1 LIG1 0.0265 60 H -7.1811 -3.2664 -6.5998 H 1 LIG1 0.0232 61 H -7.1551 -3.7540 -4.9085 H 1 LIG1 0.0232 62 H -8.6502 -3.8164 -5.8010 H 1 LIG1 0.0232 63 H -11.2104 0.2404 -7.0627 H 1 LIG1 0.0268 64 H -10.7841 -0.8170 -8.3798 H 1 LIG1 0.0268 65 H -13.0950 -1.3142 -6.4496 H 1 LIG1 0.0295 66 H 4.6771 0.5435 -1.6855 H 1 LIG1 0.0279 67 H 4.3882 -0.2164 -0.1221 H 1 LIG1 0.0279 68 H 3.2112 -0.3702 -1.4324 H 1 LIG1 0.0279 69 H 1.8483 5.7650 1.5828 H 1 LIG1 0.0279 70 H 0.6728 5.6397 0.2665 H 1 LIG1 0.0279 71 H 0.3779 4.8502 1.8137 H 1 LIG1 0.0279 72 H 4.4533 5.3891 -1.1425 H 1 LIG1 0.0279 73 H 2.9649 6.1090 -0.5921 H 1 LIG1 0.0279 74 H 4.2222 5.6958 0.5795 H 1 LIG1 0.0279 75 H -14.5975 -0.5458 -8.2621 H 1 LIG1 0.0232 76 H -13.5036 0.7387 -7.7701 H 1 LIG1 0.0232 77 H -13.2073 -0.1429 -9.2665 H 1 LIG1 0.0232 78 H -13.8904 -2.9535 -8.1669 H 1 LIG1 0.0232 79 H -12.4191 -2.6920 -9.0975 H 1 LIG1 0.0232 80 H -12.3420 -3.4276 -7.4978 H 1 LIG1 0.0232 81 H 5.2837 3.8470 -1.2715 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5576 2.5040 -0.3687 O.3 1 LIG1 -0.4854 2 O 5.5146 3.1824 2.0935 O.3 1 LIG1 -0.5062 3 C 0.2479 1.3090 -1.0868 C.3 1 LIG1 0.1082 4 C -1.2889 1.3724 -1.2618 C.3 1 LIG1 -0.0132 5 C 0.6667 0.0914 -0.2389 C.3 1 LIG1 -0.0091 6 C -1.9293 0.2027 -2.0348 C.3 1 LIG1 -0.0492 7 C -4.1379 -0.7250 -3.0284 C.3 1 LIG1 -0.0439 8 C -3.4551 0.3576 -2.1630 C.3 1 LIG1 -0.0503 9 C 2.1558 0.1262 0.1086 C.3 1 LIG1 -0.0202 10 C -5.5980 -0.3210 -3.3319 C.3 1 LIG1 -0.0505 11 C 0.9632 1.3647 -2.4555 C.3 1 LIG1 -0.0249 12 C 2.6303 1.5205 0.4903 C.ar 1 LIG1 0.0011 13 C -6.2857 -1.1781 -4.4095 C.3 1 LIG1 -0.0526 14 C 1.7956 2.6365 0.2296 C.ar 1 LIG1 0.1281 15 C -7.6915 -0.6584 -4.7593 C.3 1 LIG1 -0.0505 16 C -8.4756 -1.5501 -5.7479 C.3 1 LIG1 -0.0439 17 C -4.0586 -2.1154 -2.3678 C.3 1 LIG1 -0.0624 18 C -9.9543 -1.1061 -5.8074 C.3 1 LIG1 -0.0505 19 C 3.8944 1.7048 1.1022 C.ar 1 LIG1 -0.0021 20 C 2.2103 3.9328 0.6154 C.ar 1 LIG1 -0.0021 21 C -10.8868 -2.0910 -6.5349 C.3 1 LIG1 -0.0526 22 C 3.4573 4.1177 1.2631 C.ar 1 LIG1 -0.0024 23 C -7.8264 -1.5556 -7.1459 C.3 1 LIG1 -0.0624 24 C 4.2999 3.0035 1.4909 C.ar 1 LIG1 0.1234 25 C -12.3619 -1.6587 -6.4671 C.3 1 LIG1 -0.0507 26 C -13.3455 -2.6639 -7.1016 C.3 1 LIG1 -0.0467 27 C 4.8059 0.5071 1.3529 C.3 1 LIG1 -0.0359 28 C 1.3067 5.1275 0.3306 C.3 1 LIG1 -0.0359 29 C 3.8933 5.5123 1.7037 C.3 1 LIG1 -0.0359 30 C -14.7965 -2.2928 -6.7587 C.3 1 LIG1 -0.0627 31 C -13.1700 -2.7794 -8.6253 C.3 1 LIG1 -0.0627 32 H -1.7539 1.4363 -0.2770 H 1 LIG1 0.0304 33 H -1.5455 2.3053 -1.7660 H 1 LIG1 0.0304 34 H 0.0931 0.1003 0.6891 H 1 LIG1 0.0307 35 H 0.4326 -0.8487 -0.7379 H 1 LIG1 0.0307 36 H -1.4962 0.1352 -3.0325 H 1 LIG1 0.0267 37 H -1.7004 -0.7340 -1.5298 H 1 LIG1 0.0267 38 H -3.6049 -0.7707 -3.9792 H 1 LIG1 0.0298 39 H -3.9082 0.3749 -1.1708 H 1 LIG1 0.0268 40 H -3.6557 1.3366 -2.6003 H 1 LIG1 0.0268 41 H 2.3499 -0.5760 0.9198 H 1 LIG1 0.0316 42 H 2.7404 -0.2100 -0.7482 H 1 LIG1 0.0316 43 H -6.1843 -0.3443 -2.4123 H 1 LIG1 0.0268 44 H -5.6143 0.7158 -3.6706 H 1 LIG1 0.0268 45 H 0.8007 0.4530 -3.0300 H 1 LIG1 0.0268 46 H 0.6018 2.2027 -3.0520 H 1 LIG1 0.0268 47 H 2.0408 1.4895 -2.3517 H 1 LIG1 0.0268 48 H -5.6600 -1.1905 -5.3014 H 1 LIG1 0.0265 49 H -6.3666 -2.2102 -4.0697 H 1 LIG1 0.0265 50 H -8.2577 -0.5786 -3.8304 H 1 LIG1 0.0268 51 H -7.6219 0.3557 -5.1552 H 1 LIG1 0.0268 52 H -8.4537 -2.5695 -5.3600 H 1 LIG1 0.0298 53 H -4.5043 -2.8865 -2.9948 H 1 LIG1 0.0232 54 H -3.0281 -2.4220 -2.1935 H 1 LIG1 0.0232 55 H -4.5759 -2.1276 -1.4080 H 1 LIG1 0.0232 56 H -10.3265 -0.9834 -4.7895 H 1 LIG1 0.0268 57 H -10.0245 -0.1216 -6.2720 H 1 LIG1 0.0268 58 H -10.5843 -2.1783 -7.5770 H 1 LIG1 0.0265 59 H -10.7803 -3.0829 -6.0943 H 1 LIG1 0.0265 60 H -8.3517 -2.2175 -7.8331 H 1 LIG1 0.0232 61 H -7.8221 -0.5572 -7.5842 H 1 LIG1 0.0232 62 H -6.7961 -1.9073 -7.1114 H 1 LIG1 0.0232 63 H -12.6298 -1.5219 -5.4185 H 1 LIG1 0.0268 64 H -12.4804 -0.6814 -6.9370 H 1 LIG1 0.0268 65 H -13.1532 -3.6458 -6.6671 H 1 LIG1 0.0295 66 H 5.8394 0.7946 1.5428 H 1 LIG1 0.0279 67 H 4.4516 -0.0579 2.2151 H 1 LIG1 0.0279 68 H 4.8240 -0.1580 0.4897 H 1 LIG1 0.0279 69 H 1.8830 5.9709 -0.0497 H 1 LIG1 0.0279 70 H 0.5459 4.9090 -0.4182 H 1 LIG1 0.0279 71 H 0.7989 5.4393 1.2434 H 1 LIG1 0.0279 72 H 4.6538 5.4896 2.4832 H 1 LIG1 0.0279 73 H 4.2955 6.0642 0.8539 H 1 LIG1 0.0279 74 H 3.0551 6.0759 2.1130 H 1 LIG1 0.0279 75 H -15.4968 -3.0216 -7.1679 H 1 LIG1 0.0232 76 H -14.9519 -2.2619 -5.6798 H 1 LIG1 0.0232 77 H -15.0612 -1.3145 -7.1613 H 1 LIG1 0.0232 78 H -13.8977 -3.4708 -9.0512 H 1 LIG1 0.0232 79 H -13.3051 -1.8142 -9.1143 H 1 LIG1 0.0232 80 H -12.1819 -3.1539 -8.8912 H 1 LIG1 0.0232 81 H 5.6944 4.0864 2.2994 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6678 1.8523 1.4470 O.3 1 LIG1 -0.4854 2 O 4.2733 3.4301 -2.5047 O.3 1 LIG1 -0.5062 3 C -0.1728 0.7145 1.2535 C.3 1 LIG1 0.1082 4 C -1.3255 1.1262 0.2961 C.3 1 LIG1 -0.0132 5 C 0.6916 -0.4532 0.7402 C.3 1 LIG1 -0.0091 6 C -2.3409 0.0166 -0.0369 C.3 1 LIG1 -0.0492 7 C -4.4357 -0.5891 -1.4402 C.3 1 LIG1 -0.0439 8 C -3.4551 0.5110 -0.9762 C.3 1 LIG1 -0.0503 9 C 1.3793 -0.1036 -0.5799 C.3 1 LIG1 -0.0202 10 C -5.3228 -0.0609 -2.5896 C.3 1 LIG1 -0.0505 11 C -0.7133 0.3916 2.6581 C.3 1 LIG1 -0.0249 12 C 1.9392 1.3121 -0.5772 C.ar 1 LIG1 0.0011 13 C -6.1388 -1.1457 -3.3150 C.3 1 LIG1 -0.0526 14 C 1.5551 2.2118 0.4503 C.ar 1 LIG1 0.1281 15 C -6.9086 -0.5860 -4.5245 C.3 1 LIG1 -0.0505 16 C -7.8394 -1.6056 -5.2181 C.3 1 LIG1 -0.0439 17 C -5.2824 -1.1271 -0.2699 C.3 1 LIG1 -0.0624 18 C -8.7686 -0.8830 -6.2190 C.3 1 LIG1 -0.0505 19 C 2.8425 1.7275 -1.5859 C.ar 1 LIG1 -0.0021 20 C 2.1042 3.5150 0.4879 C.ar 1 LIG1 -0.0021 21 C -9.9232 -1.7479 -6.7555 C.3 1 LIG1 -0.0526 22 C 3.0059 3.9365 -0.5211 C.ar 1 LIG1 -0.0024 23 C -7.0396 -2.7348 -5.8973 C.3 1 LIG1 -0.0624 24 C 3.3784 3.0365 -1.5481 C.ar 1 LIG1 0.1234 25 C -10.8818 -0.9502 -7.6567 C.3 1 LIG1 -0.0507 26 C -12.1073 -1.7517 -8.1425 C.3 1 LIG1 -0.0467 27 C 3.2436 0.7640 -2.6989 C.3 1 LIG1 -0.0359 28 C 1.7125 4.4647 1.6145 C.3 1 LIG1 -0.0359 29 C 3.5781 5.3511 -0.4955 C.3 1 LIG1 -0.0359 30 C -13.1362 -0.8216 -8.8036 C.3 1 LIG1 -0.0627 31 C -11.7244 -2.8916 -9.1016 C.3 1 LIG1 -0.0627 32 H -1.8597 1.9689 0.7369 H 1 LIG1 0.0304 33 H -0.9150 1.5086 -0.6385 H 1 LIG1 0.0304 34 H 1.4625 -0.6635 1.4830 H 1 LIG1 0.0307 35 H 0.1149 -1.3727 0.6395 H 1 LIG1 0.0307 36 H -1.8294 -0.8229 -0.5073 H 1 LIG1 0.0267 37 H -2.7803 -0.3608 0.8848 H 1 LIG1 0.0267 38 H -3.8414 -1.4141 -1.8357 H 1 LIG1 0.0298 39 H -4.0091 1.3194 -0.4971 H 1 LIG1 0.0268 40 H -2.9805 0.9527 -1.8534 H 1 LIG1 0.0268 41 H 2.1733 -0.8257 -0.7718 H 1 LIG1 0.0316 42 H 0.6666 -0.1891 -1.4007 H 1 LIG1 0.0316 43 H -5.9922 0.7128 -2.2111 H 1 LIG1 0.0268 44 H -4.6879 0.4285 -3.3293 H 1 LIG1 0.0268 45 H -1.3255 -0.5100 2.6601 H 1 LIG1 0.0268 46 H 0.1019 0.2296 3.3640 H 1 LIG1 0.0268 47 H -1.3215 1.2093 3.0461 H 1 LIG1 0.0268 48 H -5.4634 -1.9378 -3.6367 H 1 LIG1 0.0265 49 H -6.8494 -1.6012 -2.6259 H 1 LIG1 0.0265 50 H -7.5058 0.2582 -4.1774 H 1 LIG1 0.0268 51 H -6.2059 -0.1764 -5.2515 H 1 LIG1 0.0268 52 H -8.4697 -2.0526 -4.4480 H 1 LIG1 0.0298 53 H -5.9458 -1.9305 -0.5872 H 1 LIG1 0.0232 54 H -4.6601 -1.5405 0.5228 H 1 LIG1 0.0232 55 H -5.8984 -0.3407 0.1672 H 1 LIG1 0.0232 56 H -9.2039 -0.0111 -5.7292 H 1 LIG1 0.0268 57 H -8.1812 -0.4955 -7.0525 H 1 LIG1 0.0268 58 H -9.5193 -2.5899 -7.3149 H 1 LIG1 0.0265 59 H -10.4805 -2.1679 -5.9174 H 1 LIG1 0.0265 60 H -7.6943 -3.4785 -6.3496 H 1 LIG1 0.0232 61 H -6.3899 -2.3436 -6.6807 H 1 LIG1 0.0232 62 H -6.4144 -3.2717 -5.1850 H 1 LIG1 0.0232 63 H -11.2315 -0.0809 -7.0982 H 1 LIG1 0.0268 64 H -10.3363 -0.5558 -8.5151 H 1 LIG1 0.0268 65 H -12.5888 -2.1957 -7.2702 H 1 LIG1 0.0295 66 H 3.6886 1.2693 -3.5553 H 1 LIG1 0.0279 67 H 3.9672 0.0402 -2.3238 H 1 LIG1 0.0279 68 H 2.3776 0.2207 -3.0766 H 1 LIG1 0.0279 69 H 2.5847 4.9922 2.0006 H 1 LIG1 0.0279 70 H 0.9959 5.2015 1.2512 H 1 LIG1 0.0279 71 H 1.2614 3.9489 2.4616 H 1 LIG1 0.0279 72 H 3.9500 5.6734 -1.4672 H 1 LIG1 0.0279 73 H 2.8195 6.0774 -0.2042 H 1 LIG1 0.0279 74 H 4.4004 5.4089 0.2179 H 1 LIG1 0.0279 75 H -14.0246 -1.3732 -9.1127 H 1 LIG1 0.0232 76 H -13.4607 -0.0397 -8.1164 H 1 LIG1 0.0232 77 H -12.7214 -0.3366 -9.6879 H 1 LIG1 0.0232 78 H -12.6107 -3.4201 -9.4541 H 1 LIG1 0.0232 79 H -11.1954 -2.5127 -9.9766 H 1 LIG1 0.0232 80 H -11.0854 -3.6296 -8.6177 H 1 LIG1 0.0232 81 H 4.5859 4.3120 -2.3766 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5696 2.5493 -0.3695 O.3 1 LIG1 -0.4854 2 O 5.1606 2.5454 2.7954 O.3 1 LIG1 -0.5062 3 C 0.3126 1.4949 -1.2978 C.3 1 LIG1 0.1082 4 C -1.1814 1.6785 -1.6597 C.3 1 LIG1 -0.0132 5 C 0.5584 0.1419 -0.6012 C.3 1 LIG1 -0.0091 6 C -1.7589 0.6722 -2.6743 C.3 1 LIG1 -0.0492 7 C -3.9074 -0.1028 -3.9027 C.3 1 LIG1 -0.0439 8 C -3.2422 0.9442 -2.9816 C.3 1 LIG1 -0.0503 9 C 1.9852 0.0319 -0.0613 C.3 1 LIG1 -0.0202 10 C -5.4398 0.0940 -3.9122 C.3 1 LIG1 -0.0505 11 C 1.2126 1.7074 -2.5361 C.3 1 LIG1 -0.0249 12 C 2.4600 1.3220 0.5906 C.ar 1 LIG1 0.0011 13 C -6.2260 -1.0554 -4.5677 C.3 1 LIG1 -0.0526 14 C 1.7169 2.5143 0.3989 C.ar 1 LIG1 0.1281 15 C -7.7484 -0.8674 -4.4420 C.3 1 LIG1 -0.0505 16 C -8.5877 -1.9295 -5.1866 C.3 1 LIG1 -0.0439 17 C -3.3204 -0.0621 -5.3274 C.3 1 LIG1 -0.0624 18 C -10.0693 -1.4948 -5.2412 C.3 1 LIG1 -0.0505 19 C 3.6335 1.3346 1.3837 C.ar 1 LIG1 -0.0021 20 C 2.1279 3.7109 1.0318 C.ar 1 LIG1 -0.0021 21 C -10.9436 -2.3299 -6.1933 C.3 1 LIG1 -0.0526 22 C 3.2795 3.7198 1.8579 C.ar 1 LIG1 -0.0024 23 C -8.4280 -3.3261 -4.5541 C.3 1 LIG1 -0.0624 24 C 4.0350 2.5337 2.0186 C.ar 1 LIG1 0.1234 25 C -12.3772 -1.7820 -6.3016 C.3 1 LIG1 -0.0507 26 C -13.3198 -2.6441 -7.1668 C.3 1 LIG1 -0.0467 27 C 4.4505 0.0584 1.5629 C.3 1 LIG1 -0.0359 28 C 1.3233 4.9886 0.8197 C.3 1 LIG1 -0.0359 29 C 3.7080 5.0039 2.5624 C.3 1 LIG1 -0.0359 30 C -14.7759 -2.1795 -7.0106 C.3 1 LIG1 -0.0627 31 C -12.9169 -2.6492 -8.6512 C.3 1 LIG1 -0.0627 32 H -1.7733 1.6318 -0.7444 H 1 LIG1 0.0304 33 H -1.3268 2.6872 -2.0492 H 1 LIG1 0.0304 34 H -0.1372 0.0495 0.2341 H 1 LIG1 0.0307 35 H 0.3559 -0.6975 -1.2662 H 1 LIG1 0.0307 36 H -1.1819 0.7165 -3.5963 H 1 LIG1 0.0267 37 H -1.6591 -0.3426 -2.2902 H 1 LIG1 0.0267 38 H -3.7049 -1.0883 -3.4809 H 1 LIG1 0.0298 39 H -3.7800 0.9714 -2.0330 H 1 LIG1 0.0268 40 H -3.3520 1.9387 -3.4161 H 1 LIG1 0.0268 41 H 2.0356 -0.7933 0.6495 H 1 LIG1 0.0316 42 H 2.6682 -0.2096 -0.8762 H 1 LIG1 0.0316 43 H -5.7895 0.1923 -2.8837 H 1 LIG1 0.0268 44 H -5.6861 1.0364 -4.4032 H 1 LIG1 0.0268 45 H 1.0953 0.9015 -3.2602 H 1 LIG1 0.0268 46 H 0.9715 2.6443 -3.0389 H 1 LIG1 0.0268 47 H 2.2694 1.7501 -2.2738 H 1 LIG1 0.0268 48 H -5.9667 -1.1302 -5.6234 H 1 LIG1 0.0265 49 H -5.9268 -1.9953 -4.1048 H 1 LIG1 0.0265 50 H -8.0318 -0.8474 -3.3888 H 1 LIG1 0.0268 51 H -7.9960 0.1187 -4.8372 H 1 LIG1 0.0268 52 H -8.2211 -1.9784 -6.2129 H 1 LIG1 0.0298 53 H -3.7599 -0.8261 -5.9673 H 1 LIG1 0.0232 54 H -3.4930 0.9058 -5.7991 H 1 LIG1 0.0232 55 H -2.2466 -0.2447 -5.3276 H 1 LIG1 0.0232 56 H -10.4952 -1.5141 -4.2371 H 1 LIG1 0.0268 57 H -10.1203 -0.4552 -5.5677 H 1 LIG1 0.0268 58 H -10.4779 -2.3467 -7.1785 H 1 LIG1 0.0265 59 H -10.9869 -3.3633 -5.8507 H 1 LIG1 0.0265 60 H -8.9857 -4.0840 -5.1027 H 1 LIG1 0.0232 61 H -7.3889 -3.6525 -4.5531 H 1 LIG1 0.0232 62 H -8.7804 -3.3359 -3.5223 H 1 LIG1 0.0232 63 H -12.7914 -1.7119 -5.2949 H 1 LIG1 0.0268 64 H -12.3537 -0.7623 -6.6883 H 1 LIG1 0.0268 65 H -13.2689 -3.6711 -6.8027 H 1 LIG1 0.0295 66 H 5.4587 0.2497 1.9285 H 1 LIG1 0.0279 67 H 3.9567 -0.6044 2.2736 H 1 LIG1 0.0279 68 H 4.5602 -0.4717 0.6171 H 1 LIG1 0.0279 69 H 1.9816 5.8413 0.6535 H 1 LIG1 0.0279 70 H 0.6655 4.9312 -0.0469 H 1 LIG1 0.0279 71 H 0.7072 5.1932 1.6954 H 1 LIG1 0.0279 72 H 4.3511 4.8188 3.4219 H 1 LIG1 0.0279 73 H 4.2473 5.6491 1.8686 H 1 LIG1 0.0279 74 H 2.8454 5.5521 2.9408 H 1 LIG1 0.0279 75 H -15.4544 -2.8099 -7.5861 H 1 LIG1 0.0232 76 H -15.0948 -2.2235 -5.9689 H 1 LIG1 0.0232 77 H -14.9034 -1.1526 -7.3547 H 1 LIG1 0.0232 78 H -13.6156 -3.2403 -9.2438 H 1 LIG1 0.0232 79 H -12.9059 -1.6394 -9.0626 H 1 LIG1 0.0232 80 H -11.9279 -3.0819 -8.7997 H 1 LIG1 0.0232 81 H 5.3478 3.3960 3.1605 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0825 2.1619 1.3923 O.3 1 LIG1 -0.4854 2 O 4.8869 3.1449 -0.9408 O.3 1 LIG1 -0.5062 3 C -0.8309 0.9959 1.0469 C.3 1 LIG1 0.1082 4 C -1.4750 1.2344 -0.3471 C.3 1 LIG1 -0.0132 5 C 0.1060 -0.2257 1.1134 C.3 1 LIG1 -0.0091 6 C -2.3290 0.0738 -0.8916 C.3 1 LIG1 -0.0492 7 C -3.8896 -0.6894 -2.8168 C.3 1 LIG1 -0.0439 8 C -2.9333 0.3940 -2.2702 C.3 1 LIG1 -0.0503 9 C 1.2853 -0.0806 0.1510 C.3 1 LIG1 -0.0202 10 C -4.6575 -0.1508 -4.0446 C.3 1 LIG1 -0.0505 11 C -1.9098 0.8919 2.1397 C.3 1 LIG1 -0.0249 12 C 1.8682 1.3258 0.1669 C.ar 1 LIG1 0.0011 13 C -5.8339 -1.0333 -4.4981 C.3 1 LIG1 -0.0526 14 C 1.1488 2.3715 0.8007 C.ar 1 LIG1 0.1281 15 C -6.6343 -0.3914 -5.6473 C.3 1 LIG1 -0.0505 16 C -7.8242 -1.2239 -6.1758 C.3 1 LIG1 -0.0439 17 C -3.1408 -1.9968 -3.1429 C.3 1 LIG1 -0.0624 18 C -8.9185 -1.4247 -5.1012 C.3 1 LIG1 -0.0505 19 C 3.1218 1.5890 -0.4374 C.ar 1 LIG1 -0.0021 20 C 1.7020 3.6721 0.8609 C.ar 1 LIG1 -0.0021 21 C -10.2475 -2.0195 -5.6064 C.3 1 LIG1 -0.0526 22 C 2.9546 3.9412 0.2548 C.ar 1 LIG1 -0.0024 23 C -7.3627 -2.5479 -6.8117 C.3 1 LIG1 -0.0624 24 C 3.6632 2.8951 -0.3832 C.ar 1 LIG1 0.1234 25 C -11.0125 -1.1074 -6.5840 C.3 1 LIG1 -0.0507 26 C -12.4287 -1.6089 -6.9337 C.3 1 LIG1 -0.0467 27 C 3.8879 0.4669 -1.1317 C.3 1 LIG1 -0.0359 28 C 0.9382 4.7829 1.5733 C.3 1 LIG1 -0.0359 29 C 3.5395 5.3502 0.2969 C.3 1 LIG1 -0.0359 30 C -13.2124 -0.5317 -7.6990 C.3 1 LIG1 -0.0627 31 C -12.4055 -2.9228 -7.7330 C.3 1 LIG1 -0.0627 32 H -2.0935 2.1313 -0.2945 H 1 LIG1 0.0304 33 H -0.7027 1.4654 -1.0809 H 1 LIG1 0.0304 34 H 0.4994 -0.3030 2.1280 H 1 LIG1 0.0307 35 H -0.4268 -1.1583 0.9280 H 1 LIG1 0.0307 36 H -1.7142 -0.8218 -0.9628 H 1 LIG1 0.0267 37 H -3.1355 -0.1538 -0.1950 H 1 LIG1 0.0267 38 H -4.6230 -0.9041 -2.0383 H 1 LIG1 0.0298 39 H -3.4779 1.3352 -2.1853 H 1 LIG1 0.0268 40 H -2.1335 0.5751 -2.9897 H 1 LIG1 0.0268 41 H 2.0509 -0.8120 0.4106 H 1 LIG1 0.0316 42 H 0.9614 -0.3064 -0.8654 H 1 LIG1 0.0316 43 H -5.0540 0.8372 -3.8070 H 1 LIG1 0.0268 44 H -3.9659 -0.0036 -4.8752 H 1 LIG1 0.0268 45 H -2.5172 -0.0058 2.0256 H 1 LIG1 0.0268 46 H -1.4599 0.8534 3.1323 H 1 LIG1 0.0268 47 H -2.5787 1.7527 2.1191 H 1 LIG1 0.0268 48 H -5.4610 -2.0049 -4.8181 H 1 LIG1 0.0265 49 H -6.4893 -1.2145 -3.6464 H 1 LIG1 0.0265 50 H -7.0035 0.5821 -5.3218 H 1 LIG1 0.0268 51 H -5.9560 -0.1840 -6.4760 H 1 LIG1 0.0268 52 H -8.2561 -0.6259 -6.9781 H 1 LIG1 0.0298 53 H -3.8191 -2.7753 -3.4895 H 1 LIG1 0.0232 54 H -2.3907 -1.8403 -3.9186 H 1 LIG1 0.0232 55 H -2.6340 -2.4016 -2.2680 H 1 LIG1 0.0232 56 H -8.5340 -2.0757 -4.3158 H 1 LIG1 0.0268 57 H -9.1283 -0.4700 -4.6174 H 1 LIG1 0.0268 58 H -10.0682 -2.9951 -6.0562 H 1 LIG1 0.0265 59 H -10.8821 -2.2079 -4.7397 H 1 LIG1 0.0265 60 H -8.1696 -3.0249 -7.3675 H 1 LIG1 0.0232 61 H -6.5462 -2.3819 -7.5149 H 1 LIG1 0.0232 62 H -7.0166 -3.2572 -6.0598 H 1 LIG1 0.0232 63 H -11.0912 -0.1158 -6.1364 H 1 LIG1 0.0268 64 H -10.4413 -0.9797 -7.5037 H 1 LIG1 0.0268 65 H -12.9631 -1.7939 -6.0009 H 1 LIG1 0.0295 66 H 4.6660 0.8362 -1.7987 H 1 LIG1 0.0279 67 H 4.3603 -0.1775 -0.3901 H 1 LIG1 0.0279 68 H 3.2214 -0.1422 -1.7420 H 1 LIG1 0.0279 69 H 1.6062 5.3776 2.1964 H 1 LIG1 0.0279 70 H 0.4682 5.4420 0.8433 H 1 LIG1 0.0279 71 H 0.1576 4.4016 2.2308 H 1 LIG1 0.0279 72 H 4.2883 5.5194 -0.4758 H 1 LIG1 0.0279 73 H 2.7663 6.1022 0.1408 H 1 LIG1 0.0279 74 H 4.0052 5.5328 1.2655 H 1 LIG1 0.0279 75 H -14.2290 -0.8622 -7.9140 H 1 LIG1 0.0232 76 H -13.2845 0.3898 -7.1206 H 1 LIG1 0.0232 77 H -12.7327 -0.2920 -8.6486 H 1 LIG1 0.0232 78 H -13.4158 -3.2410 -7.9918 H 1 LIG1 0.0232 79 H -11.8452 -2.8119 -8.6619 H 1 LIG1 0.0232 80 H -11.9518 -3.7335 -7.1637 H 1 LIG1 0.0232 81 H 5.1659 4.0405 -0.8315 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3786 2.4626 -0.2838 O.3 1 LIG1 -0.4854 2 O 5.5071 3.6915 1.5281 O.3 1 LIG1 -0.5062 3 C 0.1619 1.4159 -1.2309 C.3 1 LIG1 0.1082 4 C -1.3642 1.1656 -1.1604 C.3 1 LIG1 -0.0132 5 C 0.9560 0.1697 -0.7918 C.3 1 LIG1 -0.0091 6 C -1.9149 0.0803 -2.1063 C.3 1 LIG1 -0.0492 7 C -4.0643 -1.0828 -2.9749 C.3 1 LIG1 -0.0439 8 C -3.4381 -0.0916 -1.9685 C.3 1 LIG1 -0.0503 9 C 2.4516 0.4644 -0.6655 C.3 1 LIG1 -0.0202 10 C -5.6047 -0.9649 -2.9493 C.3 1 LIG1 -0.0505 11 C 0.5738 1.9313 -2.6284 C.3 1 LIG1 -0.0249 12 C 2.7246 1.8114 -0.0128 C.ar 1 LIG1 0.0011 13 C -6.3191 -1.6906 -4.1035 C.3 1 LIG1 -0.0526 14 C 1.6630 2.7381 0.1433 C.ar 1 LIG1 0.1281 15 C -7.8390 -1.4474 -4.0957 C.3 1 LIG1 -0.0505 16 C -8.5915 -2.0604 -5.2980 C.3 1 LIG1 -0.0439 17 C -3.5999 -2.5291 -2.7124 C.3 1 LIG1 -0.0624 18 C -10.0371 -1.5180 -5.3537 C.3 1 LIG1 -0.0505 19 C 4.0272 2.1390 0.4368 C.ar 1 LIG1 -0.0021 20 C 1.8974 3.9777 0.7835 C.ar 1 LIG1 -0.0021 21 C -10.7884 -1.8388 -6.6580 C.3 1 LIG1 -0.0526 22 C 3.1904 4.2942 1.2700 C.ar 1 LIG1 -0.0024 23 C -8.5639 -3.6012 -5.2613 C.3 1 LIG1 -0.0624 24 C 4.2528 3.3781 1.0816 C.ar 1 LIG1 0.1234 25 C -12.1752 -1.1749 -6.7118 C.3 1 LIG1 -0.0507 26 C -13.0076 -1.5492 -7.9556 C.3 1 LIG1 -0.0467 27 C 5.1760 1.1543 0.2391 C.3 1 LIG1 -0.0359 28 C 0.7502 4.9687 0.9467 C.3 1 LIG1 -0.0359 29 C 3.4378 5.6198 1.9844 C.3 1 LIG1 -0.0359 30 C -14.4571 -1.0627 -7.8049 C.3 1 LIG1 -0.0627 31 C -12.3954 -1.0085 -9.2588 C.3 1 LIG1 -0.0627 32 H -1.6320 0.9044 -0.1356 H 1 LIG1 0.0304 33 H -1.8825 2.1033 -1.3667 H 1 LIG1 0.0304 34 H 0.5828 -0.1557 0.1803 H 1 LIG1 0.0307 35 H 0.8076 -0.6661 -1.4753 H 1 LIG1 0.0307 36 H -1.6803 0.3342 -3.1397 H 1 LIG1 0.0267 37 H -1.4219 -0.8672 -1.8966 H 1 LIG1 0.0267 38 H -3.7290 -0.7948 -3.9722 H 1 LIG1 0.0298 39 H -3.6837 -0.3970 -0.9504 H 1 LIG1 0.0268 40 H -3.8981 0.8879 -2.1058 H 1 LIG1 0.0268 41 H 2.9267 -0.3358 -0.0974 H 1 LIG1 0.0316 42 H 2.9100 0.4660 -1.6548 H 1 LIG1 0.0316 43 H -5.9858 -1.3286 -1.9941 H 1 LIG1 0.0268 44 H -5.8779 0.0900 -2.9979 H 1 LIG1 0.0268 45 H 0.4743 1.1554 -3.3870 H 1 LIG1 0.0268 46 H -0.0458 2.7754 -2.9324 H 1 LIG1 0.0268 47 H 1.6088 2.2715 -2.6527 H 1 LIG1 0.0268 48 H -5.9040 -1.3540 -5.0542 H 1 LIG1 0.0265 49 H -6.1223 -2.7590 -4.0377 H 1 LIG1 0.0265 50 H -8.2666 -1.8215 -3.1645 H 1 LIG1 0.0268 51 H -8.0051 -0.3694 -4.0891 H 1 LIG1 0.0268 52 H -8.0823 -1.7338 -6.2059 H 1 LIG1 0.0298 53 H -4.0069 -3.2238 -3.4459 H 1 LIG1 0.0232 54 H -2.5165 -2.6230 -2.7724 H 1 LIG1 0.0232 55 H -3.9089 -2.8707 -1.7241 H 1 LIG1 0.0232 56 H -10.6035 -1.8931 -4.5002 H 1 LIG1 0.0268 57 H -10.0118 -0.4332 -5.2423 H 1 LIG1 0.0268 58 H -10.1862 -1.5080 -7.5040 H 1 LIG1 0.0265 59 H -10.9100 -2.9164 -6.7636 H 1 LIG1 0.0265 60 H -9.0591 -4.0347 -6.1292 H 1 LIG1 0.0232 61 H -7.5456 -3.9876 -5.2667 H 1 LIG1 0.0232 62 H -9.0602 -3.9848 -4.3695 H 1 LIG1 0.0232 63 H -12.7279 -1.4690 -5.8185 H 1 LIG1 0.0268 64 H -12.0673 -0.0909 -6.6547 H 1 LIG1 0.0268 65 H -13.0392 -2.6373 -8.0270 H 1 LIG1 0.0295 66 H 6.1551 1.6200 0.3451 H 1 LIG1 0.0279 67 H 5.1074 0.3487 0.9702 H 1 LIG1 0.0279 68 H 5.1485 0.7166 -0.7586 H 1 LIG1 0.0279 69 H 1.0748 5.9831 0.7152 H 1 LIG1 0.0279 70 H -0.0880 4.7528 0.2850 H 1 LIG1 0.0279 71 H 0.3813 4.9494 1.9723 H 1 LIG1 0.0279 72 H 4.3263 5.6000 2.6141 H 1 LIG1 0.0279 73 H 3.5574 6.4211 1.2549 H 1 LIG1 0.0279 74 H 2.6057 5.8747 2.6406 H 1 LIG1 0.0279 75 H -15.0635 -1.3597 -8.6611 H 1 LIG1 0.0232 76 H -14.9240 -1.4828 -6.9135 H 1 LIG1 0.0232 77 H -14.5043 0.0238 -7.7247 H 1 LIG1 0.0232 78 H -13.0181 -1.2611 -10.1175 H 1 LIG1 0.0232 79 H -12.2964 0.0770 -9.2299 H 1 LIG1 0.0232 80 H -11.4082 -1.4297 -9.4465 H 1 LIG1 0.0232 81 H 5.5529 4.5449 1.9298 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE ALPHA-TOCOPHEROL 81 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9654 1.4383 1.1708 O.3 1 LIG1 -0.4854 2 O 3.5223 4.3030 -2.8740 O.3 1 LIG1 -0.5062 3 C 0.2071 0.2674 0.8663 C.3 1 LIG1 0.1082 4 C -1.1504 0.7186 0.2593 C.3 1 LIG1 -0.0132 5 C 1.0468 -0.6349 -0.0584 C.3 1 LIG1 -0.0091 6 C -2.1101 -0.4183 -0.1403 C.3 1 LIG1 -0.0492 7 C -4.3872 -0.9803 -1.2467 C.3 1 LIG1 -0.0439 8 C -3.4338 0.1141 -0.7170 C.3 1 LIG1 -0.0503 9 C 1.4132 0.0813 -1.3587 C.3 1 LIG1 -0.0202 10 C -5.5361 -0.3387 -2.0565 C.3 1 LIG1 -0.0505 11 C -0.0007 -0.4216 2.2270 C.3 1 LIG1 -0.0249 12 C 1.8338 1.5247 -1.1192 C.ar 1 LIG1 0.0011 13 C -6.3805 -1.3381 -2.8672 C.3 1 LIG1 -0.0526 14 C 1.5922 2.1207 0.1454 C.ar 1 LIG1 0.1281 15 C -7.4356 -0.6378 -3.7420 C.3 1 LIG1 -0.0505 16 C -8.2362 -1.5865 -4.6621 C.3 1 LIG1 -0.0439 17 C -4.9219 -1.8690 -0.1063 C.3 1 LIG1 -0.0624 18 C -9.0450 -0.7696 -5.6945 C.3 1 LIG1 -0.0505 19 C 2.4689 2.2659 -2.1455 C.ar 1 LIG1 -0.0021 20 C 2.0195 3.4463 0.3933 C.ar 1 LIG1 -0.0021 21 C -9.6557 -1.6068 -6.8323 C.3 1 LIG1 -0.0526 22 C 2.6523 4.1932 -0.6316 C.ar 1 LIG1 -0.0024 23 C -9.1424 -2.5345 -3.8522 C.3 1 LIG1 -0.0624 24 C 2.8828 3.5953 -1.8937 C.ar 1 LIG1 0.1234 25 C -10.3456 -0.7336 -7.8946 C.3 1 LIG1 -0.0507 26 C -11.0603 -1.5333 -9.0036 C.3 1 LIG1 -0.0467 27 C 2.7150 1.6290 -3.5100 C.3 1 LIG1 -0.0359 28 C 1.7864 4.0681 1.7658 C.3 1 LIG1 -0.0359 29 C 3.0898 5.6322 -0.3728 C.3 1 LIG1 -0.0359 30 C -11.9334 -0.6068 -9.8637 C.3 1 LIG1 -0.0627 31 C -10.0784 -2.3174 -9.8905 C.3 1 LIG1 -0.0627 32 H -1.6546 1.3662 0.9777 H 1 LIG1 0.0304 33 H -0.9773 1.3460 -0.6151 H 1 LIG1 0.0304 34 H 1.9702 -0.8959 0.4609 H 1 LIG1 0.0307 35 H 0.5457 -1.5794 -0.2699 H 1 LIG1 0.0307 36 H -1.6344 -1.0593 -0.8823 H 1 LIG1 0.0267 37 H -2.3141 -1.0421 0.7280 H 1 LIG1 0.0267 38 H -3.8164 -1.6116 -1.9292 H 1 LIG1 0.0298 39 H -3.9466 0.7169 0.0338 H 1 LIG1 0.0268 40 H -3.1917 0.7959 -1.5334 H 1 LIG1 0.0268 41 H 2.2112 -0.4691 -1.8576 H 1 LIG1 0.0316 42 H 0.5567 0.0810 -2.0335 H 1 LIG1 0.0316 43 H -6.1826 0.2325 -1.3888 H 1 LIG1 0.0268 44 H -5.1133 0.3851 -2.7545 H 1 LIG1 0.0268 45 H -0.5169 -1.3759 2.1242 H 1 LIG1 0.0268 46 H 0.9539 -0.6220 2.7146 H 1 LIG1 0.0268 47 H -0.5856 0.2036 2.9023 H 1 LIG1 0.0268 48 H -5.7240 -1.9354 -3.5011 H 1 LIG1 0.0265 49 H -6.8740 -2.0310 -2.1882 H 1 LIG1 0.0265 50 H -8.1218 -0.0730 -3.1095 H 1 LIG1 0.0268 51 H -6.9218 0.1004 -4.3592 H 1 LIG1 0.0268 52 H -7.5172 -2.1939 -5.2137 H 1 LIG1 0.0298 53 H -5.5030 -1.2870 0.6096 H 1 LIG1 0.0232 54 H -5.5609 -2.6673 -0.4814 H 1 LIG1 0.0232 55 H -4.1147 -2.3559 0.4392 H 1 LIG1 0.0232 56 H -9.8311 -0.2099 -5.1857 H 1 LIG1 0.0268 57 H -8.3900 -0.0228 -6.1452 H 1 LIG1 0.0268 58 H -8.8689 -2.2017 -7.2957 H 1 LIG1 0.0265 59 H -10.3831 -2.3107 -6.4292 H 1 LIG1 0.0265 60 H -9.6771 -3.2308 -4.4968 H 1 LIG1 0.0232 61 H -8.5693 -3.1437 -3.1544 H 1 LIG1 0.0232 62 H -9.8832 -1.9785 -3.2770 H 1 LIG1 0.0232 63 H -11.0779 -0.1006 -7.3913 H 1 LIG1 0.0268 64 H -9.6187 -0.0542 -8.3420 H 1 LIG1 0.0268 65 H -11.7274 -2.2523 -8.5262 H 1 LIG1 0.0295 66 H 2.9268 2.3628 -4.2868 H 1 LIG1 0.0279 67 H 3.5618 0.9447 -3.4556 H 1 LIG1 0.0279 68 H 1.8414 1.0694 -3.8437 H 1 LIG1 0.0279 69 H 2.6694 4.6114 2.1026 H 1 LIG1 0.0279 70 H 0.9478 4.7633 1.7245 H 1 LIG1 0.0279 71 H 1.5677 3.3254 2.5323 H 1 LIG1 0.0279 72 H 3.2229 6.2042 -1.2901 H 1 LIG1 0.0279 73 H 2.3465 6.1698 0.2156 H 1 LIG1 0.0279 74 H 4.0333 5.6436 0.1733 H 1 LIG1 0.0279 75 H -12.4752 -1.1701 -10.6242 H 1 LIG1 0.0232 76 H -12.6730 -0.0848 -9.2560 H 1 LIG1 0.0232 77 H -11.3305 0.1455 -10.3734 H 1 LIG1 0.0232 78 H -10.6062 -2.8487 -10.6830 H 1 LIG1 0.0232 79 H -9.3538 -1.6535 -10.3629 H 1 LIG1 0.0232 80 H -9.5262 -3.0636 -9.3199 H 1 LIG1 0.0232 81 H 3.7752 5.1699 -2.5976 H 1 LIG1 0.2922 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 2 81 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 9 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 36 1 16 6 37 1 17 7 8 1 18 7 10 1 19 7 17 1 20 7 38 1 21 8 39 1 22 8 40 1 23 9 12 1 24 9 41 1 25 9 42 1 26 10 13 1 27 10 43 1 28 10 44 1 29 11 45 1 30 11 46 1 31 11 47 1 32 12 14 ar 33 12 19 ar 34 13 15 1 35 13 48 1 36 13 49 1 37 14 20 ar 38 15 16 1 39 15 50 1 40 15 51 1 41 16 18 1 42 16 23 1 43 16 52 1 44 17 53 1 45 17 54 1 46 17 55 1 47 18 21 1 48 18 56 1 49 18 57 1 50 19 24 ar 51 19 27 1 52 20 22 ar 53 20 28 1 54 21 25 1 55 21 58 1 56 21 59 1 57 22 24 ar 58 22 29 1 59 23 60 1 60 23 61 1 61 23 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 30 1 66 26 31 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 @MOLECULE LEVORPHANOL 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.3508 0.9767 -0.4449 O.3 1 LIG1 -0.5068 2 N 1.7167 -4.9537 1.6825 N.3 1 LIG1 -0.3018 3 C -0.1897 -2.8846 2.4680 C.3 1 LIG1 0.0015 4 C -0.5066 -4.4042 2.5027 C.3 1 LIG1 -0.0154 5 C 0.2816 -5.1084 1.3801 C.3 1 LIG1 0.0177 6 C 1.3306 -2.7479 2.7174 C.3 1 LIG1 -0.0302 7 C -0.9667 -2.2156 3.6374 C.3 1 LIG1 -0.0430 8 C -2.0262 -4.6969 2.4540 C.3 1 LIG1 -0.0480 9 C -0.5161 -2.2861 1.0834 C.ar 1 LIG1 -0.0342 10 C -0.1457 -4.5867 -0.0161 C.3 1 LIG1 -0.0115 11 C 2.1684 -3.5612 1.7097 C.3 1 LIG1 -0.0003 12 C -2.4818 -2.4714 3.5686 C.3 1 LIG1 -0.0522 13 C -2.7765 -3.9778 3.5840 C.3 1 LIG1 -0.0527 14 C -0.4776 -3.1000 -0.0820 C.ar 1 LIG1 -0.0419 15 C -0.7994 -0.9062 0.9357 C.ar 1 LIG1 -0.0162 16 C 2.5769 -5.7594 0.8249 C.3 1 LIG1 -0.0125 17 C -0.7542 -2.5396 -1.3463 C.ar 1 LIG1 -0.0548 18 C -1.0730 -0.3542 -0.3296 C.ar 1 LIG1 0.1172 19 C -1.0553 -1.1724 -1.4725 C.ar 1 LIG1 -0.0199 20 H -0.1558 -4.8069 3.4555 H 1 LIG1 0.0324 21 H 0.0742 -6.1785 1.4233 H 1 LIG1 0.0469 22 H 1.6275 -1.6992 2.6782 H 1 LIG1 0.0286 23 H 1.5730 -3.0909 3.7244 H 1 LIG1 0.0286 24 H -0.6047 -2.6223 4.5829 H 1 LIG1 0.0274 25 H -0.7631 -1.1482 3.7035 H 1 LIG1 0.0274 26 H -2.4519 -4.3850 1.5005 H 1 LIG1 0.0269 27 H -2.1991 -5.7710 2.5271 H 1 LIG1 0.0269 28 H 0.5885 -4.8273 -0.7834 H 1 LIG1 0.0328 29 H -1.0504 -5.1170 -0.3148 H 1 LIG1 0.0328 30 H 3.2180 -3.5268 2.0040 H 1 LIG1 0.0427 31 H 2.1130 -3.1235 0.7127 H 1 LIG1 0.0427 32 H -2.9769 -1.9910 4.4130 H 1 LIG1 0.0266 33 H -2.9006 -2.0196 2.6689 H 1 LIG1 0.0266 34 H -3.8489 -4.1500 3.4892 H 1 LIG1 0.0265 35 H -2.4793 -4.3987 4.5454 H 1 LIG1 0.0265 36 H -0.8055 -0.2442 1.7867 H 1 LIG1 0.0657 37 H 3.5991 -5.7487 1.2044 H 1 LIG1 0.0391 38 H 2.2428 -6.7973 0.8085 H 1 LIG1 0.0391 39 H 2.6013 -5.3872 -0.1990 H 1 LIG1 0.0391 40 H -0.7326 -3.1618 -2.2291 H 1 LIG1 0.0622 41 H -1.2637 -0.7562 -2.4472 H 1 LIG1 0.0654 42 H -1.5186 1.2457 -1.3349 H 1 LIG1 0.2921 @BOND 1 1 18 1 2 1 42 1 3 2 11 1 4 2 16 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 20 1 13 5 10 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 12 1 19 7 24 1 20 7 25 1 21 8 13 1 22 8 26 1 23 8 27 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 13 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 17 ar 37 15 18 ar 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 19 ar 43 17 40 1 44 18 19 ar 45 19 41 1 @MOLECULE LEVORPHANOL 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5353 1.3241 -0.5878 O.3 1 LIG1 -0.5068 2 N 1.2231 -4.9802 1.5591 N.3 1 LIG1 -0.3018 3 C -0.6760 -2.8277 2.1329 C.3 1 LIG1 0.0015 4 C -1.1070 -4.3089 1.9507 C.3 1 LIG1 -0.0154 5 C -0.1361 -5.0109 0.9823 C.3 1 LIG1 0.0177 6 C 0.7517 -2.8528 2.7350 C.3 1 LIG1 -0.0302 7 C -1.6857 -2.0955 3.0779 C.3 1 LIG1 -0.0430 8 C -1.3059 -5.0992 3.2734 C.3 1 LIG1 -0.0480 9 C -0.5797 -2.1165 0.7673 C.ar 1 LIG1 -0.0342 10 C -0.2690 -4.3755 -0.4226 C.3 1 LIG1 -0.0115 11 C 1.7394 -3.6405 1.8471 C.3 1 LIG1 -0.0003 12 C -2.5881 -3.0102 3.9306 C.3 1 LIG1 -0.0522 13 C -1.8438 -4.2462 4.4356 C.3 1 LIG1 -0.0527 14 C -0.3821 -2.8562 -0.4303 C.ar 1 LIG1 -0.0419 15 C -0.6087 -0.7026 0.6943 C.ar 1 LIG1 -0.0162 16 C 2.1912 -5.7548 0.7936 C.3 1 LIG1 -0.0125 17 C -0.2712 -2.1847 -1.6657 C.ar 1 LIG1 -0.0548 18 C -0.4941 -0.0389 -0.5415 C.ar 1 LIG1 0.1172 19 C -0.3324 -0.7811 -1.7247 C.ar 1 LIG1 -0.0199 20 H -2.0866 -4.2935 1.4685 H 1 LIG1 0.0324 21 H -0.4176 -6.0616 0.9003 H 1 LIG1 0.0469 22 H 1.1227 -1.8357 2.8657 H 1 LIG1 0.0286 23 H 0.7455 -3.2917 3.7317 H 1 LIG1 0.0286 24 H -1.1496 -1.3959 3.7203 H 1 LIG1 0.0274 25 H -2.3744 -1.4828 2.4955 H 1 LIG1 0.0274 26 H -1.9935 -5.9232 3.0798 H 1 LIG1 0.0269 27 H -0.3771 -5.5686 3.5983 H 1 LIG1 0.0269 28 H 0.5355 -4.6884 -1.0867 H 1 LIG1 0.0328 29 H -1.1841 -4.7524 -0.8805 H 1 LIG1 0.0328 30 H 2.6966 -3.7267 2.3626 H 1 LIG1 0.0427 31 H 1.9395 -3.1066 0.9178 H 1 LIG1 0.0427 32 H -2.9980 -2.4464 4.7690 H 1 LIG1 0.0266 33 H -3.4448 -3.3331 3.3373 H 1 LIG1 0.0266 34 H -2.4944 -4.8500 5.0689 H 1 LIG1 0.0265 35 H -1.0196 -3.9262 5.0736 H 1 LIG1 0.0265 36 H -0.7133 -0.1107 1.5915 H 1 LIG1 0.0657 37 H 3.1194 -5.8571 1.3566 H 1 LIG1 0.0391 38 H 1.8130 -6.7582 0.5955 H 1 LIG1 0.0391 39 H 2.4314 -5.2805 -0.1578 H 1 LIG1 0.0391 40 H -0.1295 -2.7486 -2.5762 H 1 LIG1 0.0622 41 H -0.2429 -0.2797 -2.6772 H 1 LIG1 0.0654 42 H -0.4486 1.6692 -1.4630 H 1 LIG1 0.2921 @BOND 1 1 18 1 2 1 42 1 3 2 11 1 4 2 16 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 20 1 13 5 10 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 12 1 19 7 24 1 20 7 25 1 21 8 13 1 22 8 26 1 23 8 27 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 13 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 17 ar 37 15 18 ar 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 19 ar 43 17 40 1 44 18 19 ar 45 19 41 1 @MOLECULE LEVORPHANOL 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -8.1678 -2.2858 1.2546 O.3 1 LIG1 -0.5068 2 N -2.3883 -2.9402 -2.6052 N.3 1 LIG1 -0.3018 3 C -4.6926 -4.4174 -1.5942 C.3 1 LIG1 0.0015 4 C -3.2296 -4.8912 -1.3680 C.3 1 LIG1 -0.0154 5 C -2.2992 -3.6642 -1.3225 C.3 1 LIG1 0.0177 6 C -4.7408 -3.6063 -2.9133 C.3 1 LIG1 -0.0302 7 C -5.6191 -5.6679 -1.6720 C.3 1 LIG1 -0.0430 8 C -2.7515 -5.9793 -2.3542 C.3 1 LIG1 -0.0480 9 C -5.1044 -3.4772 -0.4418 C.ar 1 LIG1 -0.0342 10 C -2.6396 -2.8172 -0.0717 C.3 1 LIG1 -0.0115 11 C -3.7281 -2.4446 -2.9221 C.3 1 LIG1 -0.0003 12 C -5.1302 -6.7653 -2.6366 C.3 1 LIG1 -0.0522 13 C -3.6899 -7.1905 -2.3322 C.3 1 LIG1 -0.0527 14 C -4.1255 -2.7192 0.2597 C.ar 1 LIG1 -0.0419 15 C -6.4675 -3.3054 -0.0965 C.ar 1 LIG1 -0.0162 16 C -1.4013 -1.8755 -2.7315 C.3 1 LIG1 -0.0125 17 C -4.5158 -1.8451 1.2955 C.ar 1 LIG1 -0.0548 18 C -6.8486 -2.4296 0.9373 C.ar 1 LIG1 0.1172 19 C -5.8715 -1.7013 1.6379 C.ar 1 LIG1 -0.0199 20 H -3.1886 -5.3615 -0.3832 H 1 LIG1 0.0324 21 H -1.2675 -4.0051 -1.2255 H 1 LIG1 0.0469 22 H -4.5347 -4.2457 -3.7705 H 1 LIG1 0.0286 23 H -5.7450 -3.2130 -3.0752 H 1 LIG1 0.0286 24 H -5.7053 -6.1075 -0.6771 H 1 LIG1 0.0274 25 H -6.6280 -5.3859 -1.9713 H 1 LIG1 0.0274 26 H -2.6867 -5.5849 -3.3683 H 1 LIG1 0.0269 27 H -1.7427 -6.2983 -2.0903 H 1 LIG1 0.0269 28 H -2.1675 -3.2879 0.7913 H 1 LIG1 0.0328 29 H -2.2097 -1.8181 -0.1252 H 1 LIG1 0.0328 30 H -4.0212 -1.6634 -2.2203 H 1 LIG1 0.0427 31 H -3.7192 -1.9834 -3.9103 H 1 LIG1 0.0427 32 H -5.7888 -7.6315 -2.5670 H 1 LIG1 0.0266 33 H -5.2009 -6.4190 -3.6676 H 1 LIG1 0.0266 34 H -3.3581 -7.9336 -3.0579 H 1 LIG1 0.0265 35 H -3.6478 -7.6712 -1.3540 H 1 LIG1 0.0265 36 H -7.2462 -3.8343 -0.6228 H 1 LIG1 0.0657 37 H -1.6168 -1.0363 -2.0706 H 1 LIG1 0.0391 38 H -0.4014 -2.2471 -2.5051 H 1 LIG1 0.0391 39 H -1.3879 -1.4964 -3.7538 H 1 LIG1 0.0391 40 H -3.7701 -1.2760 1.8312 H 1 LIG1 0.0622 41 H -6.1560 -1.0269 2.4322 H 1 LIG1 0.0654 42 H -8.3161 -1.6750 1.9600 H 1 LIG1 0.2921 @BOND 1 1 18 1 2 1 42 1 3 2 11 1 4 2 16 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 20 1 13 5 10 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 12 1 19 7 24 1 20 7 25 1 21 8 13 1 22 8 26 1 23 8 27 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 13 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 17 ar 37 15 18 ar 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 19 ar 43 17 40 1 44 18 19 ar 45 19 41 1 @MOLECULE LEVORPHANOL 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4921 -13.4947 9.0980 O.3 1 LIG1 -0.5068 2 N 1.2419 -11.9928 2.5744 N.3 1 LIG1 -0.3018 3 C 0.5103 -10.6448 5.0188 C.3 1 LIG1 0.0015 4 C -0.3816 -10.4781 3.7593 C.3 1 LIG1 -0.0154 5 C -0.1820 -11.7197 2.8546 C.3 1 LIG1 0.0177 6 C 1.9955 -10.7156 4.5523 C.3 1 LIG1 -0.0302 7 C 0.3068 -9.3841 5.9099 C.3 1 LIG1 -0.0430 8 C -1.8674 -10.1965 4.1006 C.3 1 LIG1 -0.0480 9 C 0.1699 -11.9694 5.7410 C.ar 1 LIG1 -0.0342 10 C -0.7397 -12.9775 3.5466 C.3 1 LIG1 -0.0115 11 C 2.1722 -10.9653 3.0380 C.3 1 LIG1 -0.0003 12 C -1.1646 -9.1387 6.2820 C.3 1 LIG1 -0.0522 13 C -2.0173 -8.9755 5.0171 C.3 1 LIG1 -0.0527 14 C -0.4002 -13.0651 5.0313 C.ar 1 LIG1 -0.0419 15 C 0.4771 -12.1409 7.1132 C.ar 1 LIG1 -0.0162 16 C 1.4565 -12.2729 1.1613 C.3 1 LIG1 -0.0125 17 C -0.6806 -14.2737 5.7017 C.ar 1 LIG1 -0.0548 18 C 0.1953 -13.3518 7.7739 C.ar 1 LIG1 0.1172 19 C -0.3884 -14.4179 7.0689 C.ar 1 LIG1 -0.0199 20 H -0.0492 -9.5957 3.2096 H 1 LIG1 0.0324 21 H -0.7141 -11.5601 1.9152 H 1 LIG1 0.0469 22 H 2.5148 -9.7853 4.7840 H 1 LIG1 0.0286 23 H 2.5342 -11.4804 5.1137 H 1 LIG1 0.0286 24 H 0.9235 -9.4158 6.8065 H 1 LIG1 0.0274 25 H 0.6576 -8.5059 5.3654 H 1 LIG1 0.0274 26 H -2.4344 -10.0377 3.1829 H 1 LIG1 0.0269 27 H -2.3267 -11.0503 4.5977 H 1 LIG1 0.0269 28 H -1.8258 -12.9919 3.4546 H 1 LIG1 0.0328 29 H -0.3931 -13.8805 3.0412 H 1 LIG1 0.0328 30 H 3.1985 -11.2744 2.8360 H 1 LIG1 0.0427 31 H 2.0102 -10.0436 2.4773 H 1 LIG1 0.0427 32 H -1.5448 -9.9639 6.8851 H 1 LIG1 0.0266 33 H -1.2459 -8.2431 6.8985 H 1 LIG1 0.0266 34 H -1.7136 -8.0748 4.4821 H 1 LIG1 0.0265 35 H -3.0646 -8.8372 5.2873 H 1 LIG1 0.0265 36 H 0.9426 -11.3497 7.6784 H 1 LIG1 0.0657 37 H 0.8177 -13.0929 0.8314 H 1 LIG1 0.0391 38 H 1.2356 -11.3973 0.5493 H 1 LIG1 0.0391 39 H 2.4914 -12.5652 0.9800 H 1 LIG1 0.0391 40 H -1.1220 -15.0999 5.1636 H 1 LIG1 0.0622 41 H -0.6057 -15.3486 7.5724 H 1 LIG1 0.0654 42 H 0.8826 -12.7224 9.4769 H 1 LIG1 0.2921 @BOND 1 1 18 1 2 1 42 1 3 2 11 1 4 2 16 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 20 1 13 5 10 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 12 1 19 7 24 1 20 7 25 1 21 8 13 1 22 8 26 1 23 8 27 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 13 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 17 ar 37 15 18 ar 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 19 ar 43 17 40 1 44 18 19 ar 45 19 41 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0240 1.5921 -0.3634 C.3 1 LIG1 0.0538 2 C -0.0472 0.0440 -0.2772 C.3 1 LIG1 0.1014 3 N 1.3883 2.1148 -0.1758 N.ar 1 LIG1 -0.3195 4 C -1.4108 -0.4845 0.2558 C.3 1 LIG1 0.1106 5 O 0.1719 -0.4432 -1.5867 O.3 1 LIG1 -0.3874 6 C 2.1142 2.4628 -1.3430 C.ar 1 LIG1 0.0694 7 C 1.9068 2.2409 1.1208 C.ar 1 LIG1 0.1705 8 C -1.4901 -2.0286 0.4328 C.3 1 LIG1 0.1065 9 O -1.6099 0.0937 1.5337 O.3 1 LIG1 -0.3865 10 C 3.4002 3.0368 -1.1419 C.ar 1 LIG1 0.0886 11 C 1.6582 2.2727 -2.6728 C.ar 1 LIG1 -0.0329 12 C 3.2883 2.8589 1.1846 C.ar 1 LIG1 0.1712 13 N 1.2614 1.8638 2.1889 N.ar 1 LIG1 -0.1733 14 C -2.8264 -2.5133 1.0397 C.3 1 LIG1 0.0726 15 O -1.3814 -2.6548 -0.8314 O.3 1 LIG1 -0.3869 16 N 3.9369 3.2242 0.1443 N.ar 1 LIG1 -0.2368 17 C 4.1830 3.4227 -2.2473 C.ar 1 LIG1 -0.0311 18 C 2.4474 2.6577 -3.7768 C.ar 1 LIG1 -0.0455 19 C 3.8557 3.0153 2.5739 C.ar 1 LIG1 0.2817 20 C 1.8237 2.0150 3.4632 C.ar 1 LIG1 0.3505 21 O -2.7088 -3.8493 1.4863 O.3 1 LIG1 -0.3924 22 C 3.7168 3.2407 -3.5635 C.ar 1 LIG1 -0.0454 23 C 1.9182 2.4359 -5.1832 C.3 1 LIG1 -0.0394 24 O 4.9645 3.5085 2.7769 O.2 1 LIG1 -0.2653 25 N 3.0573 2.5724 3.5703 N.ar 1 LIG1 -0.2717 26 O 1.2398 1.6611 4.4838 O.2 1 LIG1 -0.2446 27 C 4.5908 3.6680 -4.7296 C.3 1 LIG1 -0.0394 28 H -0.4727 1.9704 -1.2543 H 1 LIG1 0.0519 29 H -0.5825 2.0306 0.4289 H 1 LIG1 0.0519 30 H 0.7472 -0.3373 0.3661 H 1 LIG1 0.0638 31 H -2.2200 -0.1456 -0.3930 H 1 LIG1 0.0646 32 H -0.5076 -0.1067 -2.1516 H 1 LIG1 0.2100 33 H -0.6597 -2.3576 1.0597 H 1 LIG1 0.0643 34 H -0.8885 -0.1495 2.0948 H 1 LIG1 0.2100 35 H 0.7034 1.8225 -2.8863 H 1 LIG1 0.0641 36 H -3.1079 -1.9186 1.9084 H 1 LIG1 0.0584 37 H -3.6429 -2.4281 0.3214 H 1 LIG1 0.0584 38 H -0.5940 -2.3360 -1.2497 H 1 LIG1 0.2100 39 H 5.1571 3.8595 -2.0793 H 1 LIG1 0.0642 40 H -3.5444 -4.1270 1.8291 H 1 LIG1 0.2095 41 H 0.9307 1.9738 -5.1718 H 1 LIG1 0.0278 42 H 1.8366 3.3844 -5.7143 H 1 LIG1 0.0278 43 H 2.5861 1.7812 -5.7434 H 1 LIG1 0.0278 44 H 3.4217 2.6654 4.5068 H 1 LIG1 0.1735 45 H 4.0796 4.4153 -5.3367 H 1 LIG1 0.0278 46 H 5.5296 4.1028 -4.3852 H 1 LIG1 0.0278 47 H 4.8305 2.8123 -5.3610 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1724 1.7239 0.4561 C.3 1 LIG1 0.0538 2 C 0.0995 0.1811 0.3877 C.3 1 LIG1 0.1014 3 N 1.5466 2.2361 0.3386 N.ar 1 LIG1 -0.3195 4 C -1.2525 -0.3293 -0.1728 C.3 1 LIG1 0.1106 5 O 0.2912 -0.3559 1.6837 O.3 1 LIG1 -0.3874 6 C 2.0440 2.4069 -0.9774 C.ar 1 LIG1 0.0694 7 C 2.2975 2.5090 1.4887 C.ar 1 LIG1 0.1705 8 C -1.3664 -1.8713 -0.2902 C.3 1 LIG1 0.1065 9 O -2.2893 0.1683 0.6530 O.3 1 LIG1 -0.3865 10 C 3.3394 2.9803 -1.0969 C.ar 1 LIG1 0.0886 11 C 1.3524 2.0339 -2.1584 C.ar 1 LIG1 -0.0329 12 C 3.6624 3.1079 1.2138 C.ar 1 LIG1 0.1712 13 N 1.8668 2.2773 2.6966 N.ar 1 LIG1 -0.1733 14 C -2.6842 -2.3243 -0.9526 C.3 1 LIG1 0.0726 15 O -0.3069 -2.3446 -1.1013 O.3 1 LIG1 -0.3869 16 N 4.1022 3.3286 0.0323 N.ar 1 LIG1 -0.2368 17 C 3.9005 3.1942 -2.3710 C.ar 1 LIG1 -0.0311 18 C 1.9208 2.2459 -3.4316 C.ar 1 LIG1 -0.0455 19 C 4.4785 3.4288 2.4414 C.ar 1 LIG1 0.2817 20 C 2.6573 2.5794 3.8140 C.ar 1 LIG1 0.3505 21 O -2.8993 -3.7037 -0.7313 O.3 1 LIG1 -0.3924 22 C 3.2010 2.8349 -3.5397 C.ar 1 LIG1 -0.0454 23 C 1.1445 1.8331 -4.6702 C.3 1 LIG1 -0.0394 24 O 5.6016 3.9260 2.3698 O.2 1 LIG1 -0.2653 25 N 3.8844 3.1267 3.6171 N.ar 1 LIG1 -0.2717 26 O 2.2787 2.3669 4.9626 O.2 1 LIG1 -0.2446 27 C 3.8404 3.0794 -4.8953 C.3 1 LIG1 -0.0394 28 H -0.4486 2.1740 -0.3174 H 1 LIG1 0.0519 29 H -0.2978 2.0744 1.3761 H 1 LIG1 0.0519 30 H 0.9034 -0.1842 -0.2521 H 1 LIG1 0.0638 31 H -1.3989 0.0997 -1.1652 H 1 LIG1 0.0646 32 H 1.0755 0.0224 2.0531 H 1 LIG1 0.2100 33 H -1.2802 -2.3224 0.6996 H 1 LIG1 0.0643 34 H -2.1077 -0.1047 1.5404 H 1 LIG1 0.2100 35 H 0.3794 1.5712 -2.1190 H 1 LIG1 0.0641 36 H -3.5361 -1.7973 -0.5228 H 1 LIG1 0.0584 37 H -2.6861 -2.1104 -2.0223 H 1 LIG1 0.0584 38 H 0.5027 -2.2419 -0.6249 H 1 LIG1 0.2100 39 H 4.8848 3.6334 -2.4488 H 1 LIG1 0.0642 40 H -3.7035 -3.9555 -1.1587 H 1 LIG1 0.2095 41 H 0.1832 1.3886 -4.4109 H 1 LIG1 0.0278 42 H 0.9521 2.6977 -5.3057 H 1 LIG1 0.0278 43 H 1.7072 1.0980 -5.2460 H 1 LIG1 0.0278 44 H 4.4169 3.3312 4.4498 H 1 LIG1 0.1735 45 H 3.2157 3.7376 -5.4994 H 1 LIG1 0.0278 46 H 4.8199 3.5478 -4.7950 H 1 LIG1 0.0278 47 H 3.9727 2.1388 -5.4304 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0036 1.5970 -0.3286 C.3 1 LIG1 0.0538 2 C -0.0573 0.0507 -0.3069 C.3 1 LIG1 0.1014 3 N 1.3666 2.1205 -0.1411 N.ar 1 LIG1 -0.3195 4 C -1.3643 -0.4820 0.3323 C.3 1 LIG1 0.1106 5 O 0.0573 -0.4389 -1.6289 O.3 1 LIG1 -0.3874 6 C 2.0885 2.4679 -1.3106 C.ar 1 LIG1 0.0694 7 C 1.8946 2.2312 1.1527 C.ar 1 LIG1 0.1705 8 C -1.3935 -2.0092 0.6006 C.3 1 LIG1 0.1065 9 O -2.4976 -0.0633 -0.4096 O.3 1 LIG1 -0.3865 10 C 3.3815 3.0270 -1.1147 C.ar 1 LIG1 0.0886 11 C 1.6208 2.2898 -2.6379 C.ar 1 LIG1 -0.0329 12 C 3.2831 2.8341 1.2115 C.ar 1 LIG1 0.1712 13 N 1.2517 1.8533 2.2220 N.ar 1 LIG1 -0.1733 14 C -2.6322 -2.4500 1.4047 C.3 1 LIG1 0.0726 15 O -1.3580 -2.7285 -0.6181 O.3 1 LIG1 -0.3869 16 N 3.9286 3.2001 0.1693 N.ar 1 LIG1 -0.2368 17 C 4.1605 3.4113 -2.2234 C.ar 1 LIG1 -0.0311 18 C 2.4062 2.6729 -3.7451 C.ar 1 LIG1 -0.0455 19 C 3.8613 2.9743 2.5979 C.ar 1 LIG1 0.2817 20 C 1.8238 1.9907 3.4938 C.ar 1 LIG1 0.3505 21 O -2.4063 -3.7044 2.0150 O.3 1 LIG1 -0.3924 22 C 3.6831 3.2416 -3.5374 C.ar 1 LIG1 -0.0454 23 C 1.8648 2.4643 -5.1489 C.3 1 LIG1 -0.0394 24 O 4.9768 3.4538 2.7971 O.2 1 LIG1 -0.2653 25 N 3.0644 2.5333 3.5964 N.ar 1 LIG1 -0.2717 26 O 1.2421 1.6389 4.5164 O.2 1 LIG1 -0.2446 27 C 4.5532 3.6665 -4.7072 C.3 1 LIG1 -0.0394 28 H -0.5069 2.0129 -1.1951 H 1 LIG1 0.0519 29 H -0.5995 1.9783 0.4964 H 1 LIG1 0.0519 30 H 0.7818 -0.3399 0.2704 H 1 LIG1 0.0638 31 H -1.4514 -0.0013 1.3080 H 1 LIG1 0.0646 32 H -0.7338 -0.2123 -2.0955 H 1 LIG1 0.2100 33 H -0.4964 -2.2634 1.1672 H 1 LIG1 0.0643 34 H -2.5336 0.8809 -0.4023 H 1 LIG1 0.2100 35 H 0.6592 1.8508 -2.8455 H 1 LIG1 0.0641 36 H -3.5215 -2.4923 0.7744 H 1 LIG1 0.0584 37 H -2.8401 -1.7359 2.2021 H 1 LIG1 0.0584 38 H -0.6516 -2.3797 -1.1427 H 1 LIG1 0.2100 39 H 5.1403 3.8367 -2.0599 H 1 LIG1 0.0642 40 H -3.1910 -3.9616 2.4743 H 1 LIG1 0.2095 41 H 0.8736 2.0104 -5.1329 H 1 LIG1 0.0278 42 H 1.7873 3.4168 -5.6735 H 1 LIG1 0.0278 43 H 2.5229 1.8076 -5.7181 H 1 LIG1 0.0278 44 H 3.4358 2.6161 4.5312 H 1 LIG1 0.1735 45 H 4.0446 4.4209 -5.3078 H 1 LIG1 0.0278 46 H 5.4979 4.0915 -4.3670 H 1 LIG1 0.0278 47 H 4.7812 2.8115 -5.3439 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1665 1.6860 0.4593 C.3 1 LIG1 0.0538 2 C 0.1051 0.1448 0.3253 C.3 1 LIG1 0.1014 3 N 1.5350 2.2195 0.3530 N.ar 1 LIG1 -0.3195 4 C -1.3116 -0.3748 -0.0336 C.3 1 LIG1 0.1106 5 O 0.4602 -0.4033 1.5796 O.3 1 LIG1 -0.3874 6 C 2.0329 2.4212 -0.9591 C.ar 1 LIG1 0.0694 7 C 2.2793 2.4900 1.5090 C.ar 1 LIG1 0.1705 8 C -1.4401 -1.9214 -0.0881 C.3 1 LIG1 0.1065 9 O -1.7290 0.1660 -1.2751 O.3 1 LIG1 -0.3865 10 C 3.3271 2.9998 -1.0667 C.ar 1 LIG1 0.0886 11 C 1.3415 2.0775 -2.1487 C.ar 1 LIG1 -0.0329 12 C 3.6430 3.0973 1.2460 C.ar 1 LIG1 0.1712 13 N 1.8442 2.2489 2.7135 N.ar 1 LIG1 -0.1733 14 C -2.8591 -2.3965 -0.4591 C.3 1 LIG1 0.0726 15 O -0.5105 -2.4558 -1.0141 O.3 1 LIG1 -0.3869 16 N 4.0871 3.3312 0.0691 N.ar 1 LIG1 -0.2368 17 C 3.8888 3.2414 -2.3356 C.ar 1 LIG1 -0.0311 18 C 1.9095 2.3171 -3.4169 C.ar 1 LIG1 -0.0455 19 C 4.4527 3.4106 2.4798 C.ar 1 LIG1 0.2817 20 C 2.6274 2.5464 3.8371 C.ar 1 LIG1 0.3505 21 O -3.0565 -3.7360 -0.0539 O.3 1 LIG1 -0.3924 22 C 3.1901 2.9074 -3.5121 C.ar 1 LIG1 -0.0454 23 C 1.1325 1.9323 -4.6640 C.3 1 LIG1 -0.0394 24 O 5.5748 3.9114 2.4173 O.2 1 LIG1 -0.2653 25 N 3.8539 3.0982 3.6503 N.ar 1 LIG1 -0.2717 26 O 2.2432 2.3260 4.9823 O.2 1 LIG1 -0.2446 27 C 3.8297 3.1813 -4.8619 C.3 1 LIG1 -0.0394 28 H -0.4577 2.1733 -0.2878 H 1 LIG1 0.0519 29 H -0.3007 1.9884 1.3977 H 1 LIG1 0.0519 30 H 0.8208 -0.1957 -0.4239 H 1 LIG1 0.0638 31 H -2.0113 -0.0064 0.7183 H 1 LIG1 0.0646 32 H 1.2829 -0.0253 1.8524 H 1 LIG1 0.2100 33 H -1.1927 -2.3198 0.8968 H 1 LIG1 0.0643 34 H -1.8087 1.1032 -1.1863 H 1 LIG1 0.2100 35 H 0.3681 1.6164 -2.1206 H 1 LIG1 0.0641 36 H -3.6051 -1.7890 0.0540 H 1 LIG1 0.0584 37 H -3.0463 -2.2971 -1.5292 H 1 LIG1 0.0584 38 H 0.3611 -2.2582 -0.7086 H 1 LIG1 0.2100 39 H 4.8723 3.6839 -2.4035 H 1 LIG1 0.0642 40 H -3.9231 -4.0054 -0.3169 H 1 LIG1 0.2095 41 H 0.1729 1.4787 -4.4139 H 1 LIG1 0.0278 42 H 0.9365 2.8115 -5.2780 H 1 LIG1 0.0278 43 H 1.6961 1.2128 -5.2583 H 1 LIG1 0.0278 44 H 4.3817 3.2983 4.4870 H 1 LIG1 0.1735 45 H 3.2044 3.8514 -5.4524 H 1 LIG1 0.0278 46 H 4.8085 3.6488 -4.7513 H 1 LIG1 0.0278 47 H 3.9634 2.2524 -5.4167 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0228 1.6307 -0.3741 C.3 1 LIG1 0.0538 2 C -0.0743 0.0843 -0.3385 C.3 1 LIG1 0.1014 3 N 1.4016 2.1217 -0.2116 N.ar 1 LIG1 -0.3195 4 C -1.4290 -0.4261 0.2172 C.3 1 LIG1 0.1106 5 O 0.0629 -0.3820 -1.6668 O.3 1 LIG1 -0.3874 6 C 2.1056 2.4719 -1.3914 C.ar 1 LIG1 0.0694 7 C 1.9589 2.2046 1.0724 C.ar 1 LIG1 0.1705 8 C -1.5672 -1.9702 0.2439 C.3 1 LIG1 0.1065 9 O -1.6214 0.0554 1.5348 O.3 1 LIG1 -0.3865 10 C 3.4146 3.0002 -1.2153 C.ar 1 LIG1 0.0886 11 C 1.6065 2.3256 -2.7112 C.ar 1 LIG1 -0.0329 12 C 3.3612 2.7763 1.1094 C.ar 1 LIG1 0.1712 13 N 1.3311 1.8272 2.1507 N.ar 1 LIG1 -0.1733 14 C -2.9524 -2.4458 0.7203 C.3 1 LIG1 0.0726 15 O -0.5785 -2.5255 1.0919 O.3 1 LIG1 -0.3869 16 N 3.9926 3.1424 0.0588 N.ar 1 LIG1 -0.2368 17 C 4.1783 3.3850 -2.3343 C.ar 1 LIG1 -0.0311 18 C 2.3766 2.7093 -3.8290 C.ar 1 LIG1 -0.0455 19 C 3.9716 2.8852 2.4848 C.ar 1 LIG1 0.2817 20 C 1.9328 1.9338 3.4115 C.ar 1 LIG1 0.3505 21 O -3.1196 -3.8181 0.4275 O.3 1 LIG1 -0.3924 22 C 3.6698 3.2466 -3.6402 C.ar 1 LIG1 -0.0454 23 C 1.8011 2.5351 -5.2240 C.3 1 LIG1 -0.0394 24 O 5.1013 3.3379 2.6662 O.2 1 LIG1 -0.2653 25 N 3.1868 2.4480 3.4945 N.ar 1 LIG1 -0.2717 26 O 1.3659 1.5798 4.4416 O.2 1 LIG1 -0.2446 27 C 4.5242 3.6710 -4.8216 C.3 1 LIG1 -0.0394 28 H -0.4936 2.0500 -1.2351 H 1 LIG1 0.0519 29 H -0.5535 2.0439 0.4539 H 1 LIG1 0.0519 30 H 0.7366 -0.3321 0.2604 H 1 LIG1 0.0638 31 H -2.2314 -0.0130 -0.3958 H 1 LIG1 0.0646 32 H -0.6465 -0.0344 -2.1853 H 1 LIG1 0.2100 33 H -1.4012 -2.3545 -0.7634 H 1 LIG1 0.0643 34 H -0.9767 -0.3573 2.0911 H 1 LIG1 0.2100 35 H 0.6317 1.9111 -2.9061 H 1 LIG1 0.0641 36 H -3.0898 -2.2754 1.7889 H 1 LIG1 0.0584 37 H -3.7388 -1.8956 0.2027 H 1 LIG1 0.0584 38 H -0.6956 -3.4641 1.0954 H 1 LIG1 0.2100 39 H 5.1703 3.7866 -2.1853 H 1 LIG1 0.0642 40 H -3.9789 -4.0855 0.7169 H 1 LIG1 0.2095 41 H 0.8000 2.1043 -5.1938 H 1 LIG1 0.0278 42 H 1.7353 3.4972 -5.7325 H 1 LIG1 0.0278 43 H 2.4316 1.8721 -5.8168 H 1 LIG1 0.0278 44 H 3.5798 2.5097 4.4220 H 1 LIG1 0.1735 45 H 4.0206 4.4472 -5.3983 H 1 LIG1 0.0278 46 H 5.4858 4.0682 -4.4953 H 1 LIG1 0.0278 47 H 4.7182 2.8220 -5.4773 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1694 1.6929 0.4272 C.3 1 LIG1 0.0538 2 C 0.0856 0.1511 0.3515 C.3 1 LIG1 0.1014 3 N 1.5451 2.1977 0.2934 N.ar 1 LIG1 -0.3195 4 C -1.2782 -0.3397 -0.1966 C.3 1 LIG1 0.1106 5 O 0.3078 -0.3842 1.6436 O.3 1 LIG1 -0.3874 6 C 2.0244 2.3765 -1.0284 C.ar 1 LIG1 0.0694 7 C 2.3147 2.4566 1.4346 C.ar 1 LIG1 0.1705 8 C -1.3768 -1.8655 -0.4484 C.3 1 LIG1 0.1065 9 O -2.3412 0.1080 0.6240 O.3 1 LIG1 -0.3865 10 C 3.3230 2.9393 -1.1621 C.ar 1 LIG1 0.0886 11 C 1.3116 2.0220 -2.2024 C.ar 1 LIG1 -0.0329 12 C 3.6807 3.0458 1.1445 C.ar 1 LIG1 0.1712 13 N 1.8993 2.2204 2.6470 N.ar 1 LIG1 -0.1733 14 C -2.6554 -2.2623 -1.2118 C.3 1 LIG1 0.0726 15 O -1.3433 -2.5623 0.7837 O.3 1 LIG1 -0.3869 16 N 4.1054 3.2712 -0.0415 N.ar 1 LIG1 -0.2368 17 C 3.8670 3.1603 -2.4424 C.ar 1 LIG1 -0.0311 18 C 1.8625 2.2415 -3.4820 C.ar 1 LIG1 -0.0455 19 C 4.5170 3.3508 2.3624 C.ar 1 LIG1 0.2817 20 C 2.7081 2.5080 3.7551 C.ar 1 LIG1 0.3505 21 O -2.5018 -3.5352 -1.8061 O.3 1 LIG1 -0.3924 22 C 3.1467 2.8191 -3.6038 C.ar 1 LIG1 -0.0454 23 C 1.0634 1.8495 -4.7129 C.3 1 LIG1 -0.0394 24 O 5.6434 3.8386 2.2781 O.2 1 LIG1 -0.2653 25 N 3.9371 3.0458 3.5444 N.ar 1 LIG1 -0.2717 26 O 2.3440 2.2909 4.9074 O.2 1 LIG1 -0.2446 27 C 3.7679 3.0710 -4.9664 C.3 1 LIG1 -0.0394 28 H -0.4601 2.1531 -0.3331 H 1 LIG1 0.0519 29 H -0.2856 2.0399 1.3562 H 1 LIG1 0.0519 30 H 0.8690 -0.2234 -0.3088 H 1 LIG1 0.0638 31 H -1.4191 0.1476 -1.1621 H 1 LIG1 0.0646 32 H 1.0908 0.0091 2.0005 H 1 LIG1 0.2100 33 H -0.5067 -2.1654 -1.0345 H 1 LIG1 0.0643 34 H -2.2469 -0.3076 1.4684 H 1 LIG1 0.2100 35 H 0.3346 1.5689 -2.1532 H 1 LIG1 0.0641 36 H -3.5287 -2.2545 -0.5581 H 1 LIG1 0.0584 37 H -2.8527 -1.5526 -2.0157 H 1 LIG1 0.0584 38 H -0.6127 -2.2298 1.2864 H 1 LIG1 0.2100 39 H 4.8540 3.5912 -2.5308 H 1 LIG1 0.0642 40 H -3.3097 -3.7650 -2.2391 H 1 LIG1 0.2095 41 H 0.1005 1.4144 -4.4437 H 1 LIG1 0.0278 42 H 0.8723 2.7222 -5.3376 H 1 LIG1 0.0278 43 H 1.6087 1.1130 -5.3035 H 1 LIG1 0.0278 44 H 4.4832 3.2398 4.3707 H 1 LIG1 0.1735 45 H 3.1418 3.7430 -5.5537 H 1 LIG1 0.0278 46 H 4.7543 3.5269 -4.8763 H 1 LIG1 0.0278 47 H 3.8810 2.1349 -5.5137 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4339 2.3232 -0.3988 C.3 1 LIG1 0.0538 2 C -0.9541 0.9144 -0.7763 C.3 1 LIG1 0.1014 3 N 1.0202 2.3755 -0.1708 N.ar 1 LIG1 -0.3195 4 C -0.8588 -0.1499 0.3496 C.3 1 LIG1 0.1106 5 O -2.3002 1.0435 -1.1893 O.3 1 LIG1 -0.3874 6 C 1.8343 2.4529 -1.3294 C.ar 1 LIG1 0.0694 7 C 1.5361 2.3171 1.1312 C.ar 1 LIG1 0.1705 8 C -1.3217 -1.5670 -0.0717 C.3 1 LIG1 0.1065 9 O -1.6160 0.2950 1.4618 O.3 1 LIG1 -0.3865 10 C 3.2399 2.4909 -1.1178 C.ar 1 LIG1 0.0886 11 C 1.3469 2.4904 -2.6614 C.ar 1 LIG1 -0.0329 12 C 3.0490 2.3628 1.2070 C.ar 1 LIG1 0.1712 13 N 0.7877 2.2299 2.1946 N.ar 1 LIG1 -0.1733 14 C -1.1756 -2.6107 1.0532 C.3 1 LIG1 0.0726 15 O -0.5093 -2.0093 -1.1419 O.3 1 LIG1 -0.3869 16 N 3.7969 2.4457 0.1724 N.ar 1 LIG1 -0.2368 17 C 4.1175 2.5707 -2.2165 C.ar 1 LIG1 -0.0311 18 C 2.2300 2.5683 -3.7584 C.ar 1 LIG1 -0.0455 19 C 3.6222 2.3020 2.6013 C.ar 1 LIG1 0.2817 20 C 1.3552 2.1689 3.4744 C.ar 1 LIG1 0.3505 21 O -1.7830 -3.8275 0.6672 O.3 1 LIG1 -0.3924 22 C 3.6249 2.6105 -3.5353 C.ar 1 LIG1 -0.0454 23 C 1.6641 2.6039 -5.1676 C.3 1 LIG1 -0.0394 24 O 4.8337 2.3330 2.8135 O.2 1 LIG1 -0.2653 25 N 2.7072 2.2098 3.5915 N.ar 1 LIG1 -0.2717 26 O 0.6718 2.0788 4.4904 O.2 1 LIG1 -0.2446 27 C 4.6029 2.6954 -4.6939 C.3 1 LIG1 -0.0394 28 H -0.7083 3.0484 -1.1642 H 1 LIG1 0.0519 29 H -0.9733 2.6842 0.4770 H 1 LIG1 0.0519 30 H -0.3977 0.5601 -1.6435 H 1 LIG1 0.0638 31 H 0.1789 -0.2256 0.6755 H 1 LIG1 0.0646 32 H -2.8263 1.2194 -0.4234 H 1 LIG1 0.2100 33 H -2.3597 -1.5334 -0.4061 H 1 LIG1 0.0643 34 H -1.1990 1.0661 1.8183 H 1 LIG1 0.2100 35 H 0.2910 2.4542 -2.8771 H 1 LIG1 0.0641 36 H -0.1276 -2.7806 1.3039 H 1 LIG1 0.0584 37 H -1.6718 -2.2723 1.9630 H 1 LIG1 0.0584 38 H -0.7746 -2.8913 -1.3577 H 1 LIG1 0.2100 39 H 5.1834 2.5995 -2.0414 H 1 LIG1 0.0642 40 H -1.7057 -4.4423 1.3812 H 1 LIG1 0.2095 41 H 0.5747 2.5599 -5.1631 H 1 LIG1 0.0278 42 H 1.9590 3.5231 -5.6742 H 1 LIG1 0.0278 43 H 2.0296 1.7559 -5.7472 H 1 LIG1 0.0278 44 H 3.0721 2.1655 4.5314 H 1 LIG1 0.1735 45 H 4.4252 3.5979 -5.2789 H 1 LIG1 0.0278 46 H 5.6348 2.7226 -4.3427 H 1 LIG1 0.0278 47 H 4.4954 1.8304 -5.3487 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE RIBOFLAVIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1769 1.6999 0.4717 C.3 1 LIG1 0.0538 2 C 0.0963 0.1586 0.3121 C.3 1 LIG1 0.1014 3 N 1.5474 2.2241 0.3391 N.ar 1 LIG1 -0.3195 4 C -1.3355 -0.3641 -0.0073 C.3 1 LIG1 0.1106 5 O 0.5188 -0.3855 1.5469 O.3 1 LIG1 -0.3874 6 C 2.0198 2.4237 -0.9829 C.ar 1 LIG1 0.0694 7 C 2.3185 2.4854 1.4799 C.ar 1 LIG1 0.1705 8 C -1.4183 -1.8823 -0.3409 C.3 1 LIG1 0.1065 9 O -1.8009 0.3310 -1.1505 O.3 1 LIG1 -0.3865 10 C 3.3235 2.9751 -1.1168 C.ar 1 LIG1 0.0886 11 C 1.2935 2.1051 -2.1588 C.ar 1 LIG1 -0.0329 12 C 3.6887 3.0646 1.1887 C.ar 1 LIG1 0.1712 13 N 1.9021 2.2581 2.6937 N.ar 1 LIG1 -0.1733 14 C -2.8311 -2.3482 -0.7546 C.3 1 LIG1 0.0726 15 O -1.0849 -2.6564 0.7944 O.3 1 LIG1 -0.3869 16 N 4.1145 3.2871 0.0029 N.ar 1 LIG1 -0.2368 17 C 3.8620 3.2113 -2.3967 C.ar 1 LIG1 -0.0311 18 C 1.8380 2.3400 -3.4382 C.ar 1 LIG1 -0.0455 19 C 4.5288 3.3644 2.4055 C.ar 1 LIG1 0.2817 20 C 2.7123 2.5440 3.8010 C.ar 1 LIG1 0.3505 21 O -2.7866 -3.6836 -1.2183 O.3 1 LIG1 -0.3924 22 C 3.1296 2.9005 -3.5591 C.ar 1 LIG1 -0.0454 23 C 1.0236 1.9827 -4.6696 C.3 1 LIG1 -0.0394 24 O 5.6598 3.8412 2.3194 O.2 1 LIG1 -0.2653 25 N 3.9464 3.0689 3.5884 N.ar 1 LIG1 -0.2717 26 O 2.3454 2.3371 4.9544 O.2 1 LIG1 -0.2446 27 C 3.7448 3.1682 -4.9214 C.3 1 LIG1 -0.0394 28 H -0.4560 2.2161 -0.2477 H 1 LIG1 0.0519 29 H -0.2635 1.9881 1.4274 H 1 LIG1 0.0519 30 H 0.7782 -0.1754 -0.4709 H 1 LIG1 0.0638 31 H -2.0088 -0.1308 0.8191 H 1 LIG1 0.0646 32 H 1.3753 -0.0428 1.7514 H 1 LIG1 0.2100 33 H -0.7113 -2.1129 -1.1394 H 1 LIG1 0.0643 34 H -1.9094 1.2424 -0.9255 H 1 LIG1 0.2100 35 H 0.3098 1.6680 -2.1115 H 1 LIG1 0.0641 36 H -3.5339 -2.2666 0.0757 H 1 LIG1 0.0584 37 H -3.2264 -1.7401 -1.5682 H 1 LIG1 0.0584 38 H -1.2002 -3.5665 0.5650 H 1 LIG1 0.2100 39 H 4.8532 3.6326 -2.4843 H 1 LIG1 0.0642 40 H -3.6573 -3.9392 -1.4830 H 1 LIG1 0.2095 41 H 0.0580 1.5535 -4.4004 H 1 LIG1 0.0278 42 H 0.8376 2.8701 -5.2748 H 1 LIG1 0.0278 43 H 1.5547 1.2519 -5.2797 H 1 LIG1 0.0278 44 H 4.4942 3.2608 4.4141 H 1 LIG1 0.1735 45 H 3.1239 3.8589 -5.4922 H 1 LIG1 0.0278 46 H 4.7379 3.6090 -4.8302 H 1 LIG1 0.0278 47 H 3.8413 2.2405 -5.4858 H 1 LIG1 0.0278 @BOND 1 1 2 1 2 1 3 1 3 1 28 1 4 1 29 1 5 2 4 1 6 2 5 1 7 2 30 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 31 1 13 5 32 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 33 1 21 9 34 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 35 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 36 1 31 14 37 1 32 15 38 1 33 17 22 ar 34 17 39 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 40 1 42 22 27 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3727 1.6710 0.2212 C.3 1 LIG1 0.0242 2 C 0.0696 0.1141 0.1206 C.3 1 LIG1 -0.0138 3 C 1.9314 1.6959 0.1453 C.3 1 LIG1 -0.0222 4 C 1.5048 -0.4786 -0.0408 C.3 1 LIG1 -0.0339 5 C 2.2254 0.5880 -0.8618 C.3 1 LIG1 -0.0451 6 C 2.3308 -0.4112 1.2589 C.3 1 LIG1 -0.0493 7 C 2.5964 1.0940 1.4073 C.3 1 LIG1 -0.0483 8 N -0.1231 2.2361 1.4863 N.3 1 LIG1 -0.3130 9 C -0.2478 2.5174 -0.9265 C.3 1 LIG1 -0.0460 10 C -0.6852 -0.4894 1.3369 C.3 1 LIG1 -0.0579 11 C -0.7705 -0.2950 -1.1180 C.3 1 LIG1 -0.0579 12 H 2.3435 2.6674 -0.1300 H 1 LIG1 0.0319 13 C 0.2500 3.6148 1.7809 C.3 1 LIG1 -0.0153 14 H 1.5180 -1.4728 -0.4892 H 1 LIG1 0.0307 15 H 1.7998 0.7580 -1.8497 H 1 LIG1 0.0271 16 H 3.2922 0.3906 -0.9853 H 1 LIG1 0.0271 17 H 1.8435 -0.8508 2.1271 H 1 LIG1 0.0268 18 H 3.2743 -0.9437 1.1308 H 1 LIG1 0.0268 19 H 3.6698 1.2876 1.4017 H 1 LIG1 0.0269 20 H 2.2066 1.4930 2.3432 H 1 LIG1 0.0269 21 H -1.1266 2.1331 1.5345 H 1 LIG1 0.1222 22 H 0.0916 3.5523 -0.9015 H 1 LIG1 0.0248 23 H 0.0263 2.1567 -1.9161 H 1 LIG1 0.0248 24 H -1.3368 2.5301 -0.8716 H 1 LIG1 0.0248 25 H -0.7219 -1.5774 1.2751 H 1 LIG1 0.0236 26 H -0.2346 -0.2397 2.2967 H 1 LIG1 0.0236 27 H -1.7153 -0.1333 1.3736 H 1 LIG1 0.0236 28 H -0.9246 -1.3744 -1.1430 H 1 LIG1 0.0236 29 H -1.7592 0.1643 -1.1010 H 1 LIG1 0.0236 30 H -0.2996 -0.0361 -2.0649 H 1 LIG1 0.0236 31 H -0.0629 3.8608 2.7955 H 1 LIG1 0.0388 32 H 1.3274 3.7670 1.7232 H 1 LIG1 0.0388 33 H -0.2417 4.3198 1.1116 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4124 1.5950 0.7054 C.3 1 LIG1 0.0242 2 C 0.0899 0.1456 0.1342 C.3 1 LIG1 -0.0138 3 C 1.9680 1.6531 0.5579 C.3 1 LIG1 -0.0222 4 C 1.5148 -0.3724 -0.2354 C.3 1 LIG1 -0.0339 5 C 2.2126 0.8874 -0.7391 C.3 1 LIG1 -0.0451 6 C 2.3857 -0.6771 1.0024 C.3 1 LIG1 -0.0493 7 C 2.6833 0.7232 1.5614 C.3 1 LIG1 -0.0483 8 N -0.1941 2.6257 -0.1564 N.3 1 LIG1 -0.3130 9 C -0.0875 1.8576 2.1540 C.3 1 LIG1 -0.0460 10 C -0.6427 -0.8006 1.1215 C.3 1 LIG1 -0.0579 11 C -0.7893 0.1324 -1.1489 C.3 1 LIG1 -0.0579 12 H 2.3958 2.6542 0.5711 H 1 LIG1 0.0319 13 C 0.0272 4.0263 0.1874 C.3 1 LIG1 -0.0153 14 H 1.5067 -1.1955 -0.9510 H 1 LIG1 0.0307 15 H 1.7485 1.3431 -1.6134 H 1 LIG1 0.0271 16 H 3.2716 0.7371 -0.9585 H 1 LIG1 0.0271 17 H 1.9240 -1.3421 1.7294 H 1 LIG1 0.0268 18 H 3.3158 -1.1570 0.6947 H 1 LIG1 0.0268 19 H 3.7584 0.9077 1.5463 H 1 LIG1 0.0269 20 H 2.3601 0.8488 2.5931 H 1 LIG1 0.0269 21 H 0.1024 2.4651 -1.1083 H 1 LIG1 0.1222 22 H 0.3200 2.7823 2.5618 H 1 LIG1 0.0248 23 H -1.1752 1.9295 2.1892 H 1 LIG1 0.0248 24 H 0.2000 1.0815 2.8594 H 1 LIG1 0.0248 25 H -0.7357 -1.8035 0.7035 H 1 LIG1 0.0236 26 H -0.1490 -0.9110 2.0840 H 1 LIG1 0.0236 27 H -1.6526 -0.4435 1.3259 H 1 LIG1 0.0236 28 H -0.9284 -0.8844 -1.5179 H 1 LIG1 0.0236 29 H -1.7829 0.5380 -0.9536 H 1 LIG1 0.0236 30 H -0.3601 0.7008 -1.9733 H 1 LIG1 0.0236 31 H -0.4581 4.6535 -0.5604 H 1 LIG1 0.0388 32 H -0.4101 4.2858 1.1507 H 1 LIG1 0.0388 33 H 1.0829 4.2918 0.1955 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4454 1.6744 0.3558 C.3 1 LIG1 0.0242 2 C 0.0806 0.1316 0.2258 C.3 1 LIG1 -0.0138 3 C 1.9682 1.6118 0.7048 C.3 1 LIG1 -0.0222 4 C 1.4568 -0.5430 0.5201 C.3 1 LIG1 -0.0339 5 C 2.0593 0.3687 1.5848 C.3 1 LIG1 -0.0451 6 C 2.4847 -0.3368 -0.6133 C.3 1 LIG1 -0.0493 7 C 2.8241 1.1576 -0.4971 C.3 1 LIG1 -0.0483 8 N -0.2828 2.2757 1.4877 N.3 1 LIG1 -0.3130 9 C 0.1262 2.5321 -0.9013 C.3 1 LIG1 -0.0460 10 C -0.9554 -0.3818 1.2662 C.3 1 LIG1 -0.0579 11 C -0.5001 -0.2924 -1.1489 C.3 1 LIG1 -0.0579 12 H 2.3740 2.5109 1.1654 H 1 LIG1 0.0319 13 C -0.0698 3.6921 1.7651 C.3 1 LIG1 -0.0153 14 H 1.3738 -1.5879 0.8215 H 1 LIG1 0.0307 15 H 3.0838 0.1033 1.8531 H 1 LIG1 0.0271 16 H 1.4764 0.4386 2.5030 H 1 LIG1 0.0271 17 H 3.3770 -0.9339 -0.4200 H 1 LIG1 0.0268 18 H 2.1331 -0.6232 -1.6024 H 1 LIG1 0.0268 19 H 2.6332 1.7118 -1.4141 H 1 LIG1 0.0269 20 H 3.8845 1.2807 -0.2726 H 1 LIG1 0.0269 21 H -1.2713 2.1008 1.3772 H 1 LIG1 0.1222 22 H 0.5552 3.5314 -0.8290 H 1 LIG1 0.0248 23 H 0.5236 2.1142 -1.8233 H 1 LIG1 0.0248 24 H -0.9496 2.6421 -1.0430 H 1 LIG1 0.0248 25 H -1.1122 -1.4562 1.1648 H 1 LIG1 0.0236 26 H -0.6497 -0.2129 2.2983 H 1 LIG1 0.0236 27 H -1.9270 0.0947 1.1299 H 1 LIG1 0.0236 28 H -0.6236 -1.3746 -1.2022 H 1 LIG1 0.0236 29 H -1.4833 0.1507 -1.3104 H 1 LIG1 0.0236 30 H 0.1145 -0.0085 -1.9998 H 1 LIG1 0.0236 31 H -0.5858 3.9539 2.6888 H 1 LIG1 0.0388 32 H 0.9814 3.9404 1.8992 H 1 LIG1 0.0388 33 H -0.4822 4.3228 0.9779 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2767 1.5040 0.8086 C.3 1 LIG1 0.0242 2 C 0.0952 0.1578 -0.0167 C.3 1 LIG1 -0.0138 3 C 1.7408 1.3594 1.3303 C.3 1 LIG1 -0.0222 4 C 1.4702 -0.5445 0.2137 C.3 1 LIG1 -0.0339 5 C 1.8296 -0.1322 1.6391 C.3 1 LIG1 -0.0451 6 C 2.6243 0.1303 -0.5535 C.3 1 LIG1 -0.0493 7 C 2.7903 1.4601 0.1962 C.3 1 LIG1 -0.0483 8 N 0.1186 2.6865 -0.0528 N.3 1 LIG1 -0.3130 9 C -0.7167 1.6657 1.9943 C.3 1 LIG1 -0.0460 10 C -1.0250 -0.7731 0.5179 C.3 1 LIG1 -0.0579 11 C -0.2259 0.3477 -1.5250 C.3 1 LIG1 -0.0579 12 H 1.9706 2.0034 2.1800 H 1 LIG1 0.0319 13 C 0.4424 3.9768 0.5455 C.3 1 LIG1 -0.0153 14 H 1.4409 -1.6231 0.0542 H 1 LIG1 0.0307 15 H 2.8292 -0.4505 1.9419 H 1 LIG1 0.0271 16 H 1.1257 -0.4738 2.3967 H 1 LIG1 0.0271 17 H 3.5339 -0.4646 -0.4593 H 1 LIG1 0.0268 18 H 2.4465 0.2545 -1.6201 H 1 LIG1 0.0268 19 H 2.6577 2.3235 -0.4547 H 1 LIG1 0.0269 20 H 3.7954 1.5305 0.6142 H 1 LIG1 0.0269 21 H 0.6878 2.5547 -0.8765 H 1 LIG1 0.1222 22 H -0.4714 2.5217 2.6216 H 1 LIG1 0.0248 23 H -1.7397 1.8018 1.6419 H 1 LIG1 0.0248 24 H -0.7133 0.8136 2.6712 H 1 LIG1 0.0248 25 H -1.0871 -1.6865 -0.0748 H 1 LIG1 0.0236 26 H -0.8681 -1.0925 1.5469 H 1 LIG1 0.0236 27 H -2.0031 -0.2943 0.4630 H 1 LIG1 0.0236 28 H -0.1942 -0.6044 -2.0556 H 1 LIG1 0.0236 29 H -1.2267 0.7596 -1.6610 H 1 LIG1 0.0236 30 H 0.4599 1.0204 -2.0379 H 1 LIG1 0.0236 31 H 0.3694 4.7518 -0.2175 H 1 LIG1 0.0388 32 H -0.2519 4.2447 1.3407 H 1 LIG1 0.0388 33 H 1.4574 3.9991 0.9411 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE LEVALLORPHAN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6288 1.2273 -0.3542 O.3 1 LIG1 -0.5068 2 N 1.0852 -5.3614 1.3423 N.3 1 LIG1 -0.2952 3 C -0.0911 -2.8899 2.3851 C.3 1 LIG1 0.0015 4 C -0.7786 -4.2780 2.4788 C.3 1 LIG1 -0.0154 5 C -0.3693 -5.1257 1.2580 C.3 1 LIG1 0.0183 6 C 1.4315 -3.1554 2.4058 C.3 1 LIG1 -0.0302 7 C -0.4915 -2.0803 3.6513 C.3 1 LIG1 -0.0430 8 C -2.3129 -4.1713 2.6575 C.3 1 LIG1 -0.0480 9 C -0.4489 -2.1856 1.0595 C.ar 1 LIG1 -0.0342 10 C -0.8446 -4.4696 -0.0643 C.3 1 LIG1 -0.0114 11 C 1.8785 -4.1265 1.2941 C.3 1 LIG1 0.0003 12 C -2.0148 -1.9382 3.8096 C.3 1 LIG1 -0.0522 13 C -2.6814 -3.3192 3.8802 C.3 1 LIG1 -0.0527 14 C -0.7894 -2.9463 -0.0924 C.ar 1 LIG1 -0.0419 15 C 1.5472 -6.3742 0.3919 C.3 1 LIG1 0.0171 16 C -0.3864 -0.7752 0.9447 C.ar 1 LIG1 -0.0162 17 C -1.0920 -2.2956 -1.3065 C.ar 1 LIG1 -0.0548 18 C -0.6886 -0.1333 -0.2708 C.ar 1 LIG1 0.1172 19 C -1.0467 -0.8936 -1.3975 C.ar 1 LIG1 -0.0199 20 C 2.9759 -6.8101 0.6544 C.2 1 LIG1 -0.0772 21 C 3.9360 -6.8610 -0.2808 C.2 1 LIG1 -0.1014 22 H -0.4088 -4.7856 3.3724 H 1 LIG1 0.0324 23 H -0.8433 -6.1046 1.3416 H 1 LIG1 0.0469 24 H 1.9796 -2.2170 2.3138 H 1 LIG1 0.0286 25 H 1.7206 -3.5781 3.3691 H 1 LIG1 0.0286 26 H -0.1133 -2.5947 4.5361 H 1 LIG1 0.0274 27 H -0.0127 -1.1029 3.6782 H 1 LIG1 0.0274 28 H -2.7775 -3.7323 1.7748 H 1 LIG1 0.0269 29 H -2.7436 -5.1674 2.7640 H 1 LIG1 0.0269 30 H -0.3161 -4.8646 -0.9303 H 1 LIG1 0.0328 31 H -1.8885 -4.7417 -0.2224 H 1 LIG1 0.0328 32 H 2.9360 -4.3480 1.4364 H 1 LIG1 0.0427 33 H 1.7932 -3.6621 0.3114 H 1 LIG1 0.0427 34 H -2.2418 -1.3734 4.7141 H 1 LIG1 0.0266 35 H -2.4292 -1.3672 2.9782 H 1 LIG1 0.0266 36 H -3.7642 -3.2088 3.9461 H 1 LIG1 0.0265 37 H -2.3666 -3.8311 4.7904 H 1 LIG1 0.0265 38 H 0.9126 -7.2575 0.4715 H 1 LIG1 0.0470 39 H 1.4715 -6.0120 -0.6330 H 1 LIG1 0.0470 40 H -0.0995 -0.1599 1.7821 H 1 LIG1 0.0657 41 H -1.3585 -2.8756 -2.1780 H 1 LIG1 0.0622 42 H -1.2795 -0.4086 -2.3341 H 1 LIG1 0.0654 43 H 3.2088 -7.1030 1.6679 H 1 LIG1 0.0579 44 H -0.8483 1.5573 -1.2118 H 1 LIG1 0.2921 45 H 4.9359 -7.1853 -0.0323 H 1 LIG1 0.0532 46 H 3.7377 -6.5800 -1.3048 H 1 LIG1 0.0532 @BOND 1 1 18 1 2 1 44 1 3 2 11 1 4 2 15 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 22 1 13 5 10 1 14 5 23 1 15 6 11 1 16 6 24 1 17 6 25 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 13 1 22 8 28 1 23 8 29 1 24 9 14 ar 25 9 16 ar 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 36 1 35 13 37 1 36 14 17 ar 37 15 20 1 38 15 38 1 39 15 39 1 40 16 18 ar 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 21 2 47 20 43 1 48 21 45 1 49 21 46 1 @MOLECULE LEVALLORPHAN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1038 1.3682 -0.6383 O.3 1 LIG1 -0.5068 2 N 0.6957 -5.2451 1.2189 N.3 1 LIG1 -0.2952 3 C -0.5199 -2.7241 2.1044 C.3 1 LIG1 0.0015 4 C -1.3071 -4.0595 2.0183 C.3 1 LIG1 -0.0154 5 C -0.7134 -4.9345 0.8985 C.3 1 LIG1 0.0183 6 C 0.9448 -3.0979 2.4407 C.3 1 LIG1 -0.0302 7 C -1.1483 -1.8098 3.2078 C.3 1 LIG1 -0.0430 8 C -1.4456 -4.8248 3.3633 C.3 1 LIG1 -0.0480 9 C -0.5026 -2.0107 0.7370 C.ar 1 LIG1 -0.0342 10 C -0.9424 -4.2404 -0.4660 C.3 1 LIG1 -0.0114 11 C 1.5509 -4.0648 1.4006 C.3 1 LIG1 0.0003 12 C -2.0730 -2.5191 4.2179 C.3 1 LIG1 -0.0522 13 C -1.5583 -3.9085 4.5942 C.3 1 LIG1 -0.0527 14 C -0.6966 -2.7371 -0.4691 C.ar 1 LIG1 -0.0419 15 C 1.2732 -6.2348 0.3089 C.3 1 LIG1 0.0171 16 C -0.2136 -0.6268 0.6564 C.ar 1 LIG1 -0.0162 17 C -0.6510 -2.0702 -1.7112 C.ar 1 LIG1 -0.0548 18 C -0.1664 0.0318 -0.5865 C.ar 1 LIG1 0.1172 19 C -0.3927 -0.6894 -1.7722 C.ar 1 LIG1 -0.0199 20 C 2.6077 -6.7662 0.7953 C.2 1 LIG1 -0.0772 21 C 3.7182 -6.8251 0.0453 C.2 1 LIG1 -0.1014 22 H -2.3260 -3.8041 1.7201 H 1 LIG1 0.0324 23 H -1.2473 -5.8856 0.8798 H 1 LIG1 0.0469 24 H 1.5596 -2.1985 2.4917 H 1 LIG1 0.0286 25 H 1.0130 -3.5538 3.4275 H 1 LIG1 0.0286 26 H -0.3594 -1.2733 3.7366 H 1 LIG1 0.0274 27 H -1.7677 -1.0366 2.7522 H 1 LIG1 0.0274 28 H -2.3277 -5.4634 3.3045 H 1 LIG1 0.0269 29 H -0.6075 -5.5040 3.5209 H 1 LIG1 0.0269 30 H -0.3667 -4.7088 -1.2628 H 1 LIG1 0.0328 31 H -1.9871 -4.3793 -0.7459 H 1 LIG1 0.0328 32 H 2.5399 -4.3644 1.7464 H 1 LIG1 0.0427 33 H 1.7025 -3.5646 0.4439 H 1 LIG1 0.0427 34 H -2.1863 -1.9029 5.1103 H 1 LIG1 0.0266 35 H -3.0721 -2.6173 3.7910 H 1 LIG1 0.0266 36 H -2.2094 -4.3665 5.3394 H 1 LIG1 0.0265 37 H -0.5835 -3.8068 5.0717 H 1 LIG1 0.0265 38 H 0.5920 -7.0817 0.2195 H 1 LIG1 0.0470 39 H 1.4022 -5.8146 -0.6884 H 1 LIG1 0.0470 40 H -0.0180 -0.0559 1.5519 H 1 LIG1 0.0657 41 H -0.8071 -2.6221 -2.6266 H 1 LIG1 0.0622 42 H -0.3574 -0.1920 -2.7304 H 1 LIG1 0.0654 43 H 2.6382 -7.1237 1.8144 H 1 LIG1 0.0579 44 H 0.1135 1.7117 -1.5183 H 1 LIG1 0.2921 45 H 4.6394 -7.2195 0.4481 H 1 LIG1 0.0532 46 H 3.7228 -6.4809 -0.9786 H 1 LIG1 0.0532 @BOND 1 1 18 1 2 1 44 1 3 2 11 1 4 2 15 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 22 1 13 5 10 1 14 5 23 1 15 6 11 1 16 6 24 1 17 6 25 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 13 1 22 8 28 1 23 8 29 1 24 9 14 ar 25 9 16 ar 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 36 1 35 13 37 1 36 14 17 ar 37 15 20 1 38 15 38 1 39 15 39 1 40 16 18 ar 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 21 2 47 20 43 1 48 21 45 1 49 21 46 1 @MOLECULE LEVALLORPHAN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -5.2152 -2.2807 -8.3808 O.3 1 LIG1 -0.5068 2 N -1.2632 -2.0391 -2.7082 N.3 1 LIG1 -0.2952 3 C -2.0940 -0.3674 -5.0067 C.3 1 LIG1 0.0015 4 C -0.5943 -0.5780 -4.6685 C.3 1 LIG1 -0.0154 5 C -0.4228 -1.9217 -3.9235 C.3 1 LIG1 0.0183 6 C -2.8862 -0.4075 -3.6775 C.3 1 LIG1 -0.0302 7 C -2.2719 1.0011 -5.7313 C.3 1 LIG1 -0.0430 8 C 0.1055 0.6287 -4.0044 C.3 1 LIG1 -0.0480 9 C -2.5742 -1.5347 -5.8974 C.ar 1 LIG1 -0.0342 10 C -0.7563 -3.0701 -4.9010 C.3 1 LIG1 -0.0114 11 C -2.6835 -1.7400 -2.9242 C.3 1 LIG1 0.0003 12 C -1.5604 2.1857 -5.0536 C.3 1 LIG1 -0.0522 13 C -0.0713 1.8981 -4.8414 C.3 1 LIG1 -0.0527 14 C -1.9354 -2.8056 -5.8342 C.ar 1 LIG1 -0.0419 15 C -0.7955 -1.4269 -1.4591 C.3 1 LIG1 0.0171 16 C -3.6910 -1.3814 -6.7557 C.ar 1 LIG1 -0.0162 17 C -2.3925 -3.8687 -6.6402 C.ar 1 LIG1 -0.0548 18 C -4.1419 -2.4490 -7.5553 C.ar 1 LIG1 0.1172 19 C -3.4891 -3.6923 -7.5017 C.ar 1 LIG1 -0.0199 20 C 0.6706 -1.6635 -1.1433 C.2 1 LIG1 -0.0772 21 C 1.1118 -2.3230 -0.0619 C.2 1 LIG1 -0.1014 22 H -0.0717 -0.6864 -5.6214 H 1 LIG1 0.0324 23 H 0.6215 -2.0633 -3.6533 H 1 LIG1 0.0469 24 H -2.6001 0.4194 -3.0288 H 1 LIG1 0.0286 25 H -3.9496 -0.2709 -3.8767 H 1 LIG1 0.0286 26 H -1.8813 0.9167 -6.7466 H 1 LIG1 0.0274 27 H -3.3274 1.2533 -5.8294 H 1 LIG1 0.0274 28 H -0.2860 0.8228 -3.0106 H 1 LIG1 0.0269 29 H 1.1678 0.4177 -3.8788 H 1 LIG1 0.0269 30 H 0.1113 -3.2458 -5.5380 H 1 LIG1 0.0328 31 H -0.9199 -4.0012 -4.3563 H 1 LIG1 0.0328 32 H -3.1341 -2.5585 -3.4846 H 1 LIG1 0.0427 33 H -3.2170 -1.7211 -1.9731 H 1 LIG1 0.0427 34 H -1.6769 3.0805 -5.6657 H 1 LIG1 0.0266 35 H -2.0333 2.4107 -4.0974 H 1 LIG1 0.0266 36 H 0.4055 2.7431 -4.3438 H 1 LIG1 0.0265 37 H 0.4263 1.7822 -5.8050 H 1 LIG1 0.0265 38 H -0.9859 -0.3562 -1.4515 H 1 LIG1 0.0470 39 H -1.3890 -1.8358 -0.6403 H 1 LIG1 0.0470 40 H -4.2237 -0.4452 -6.8086 H 1 LIG1 0.0657 41 H -1.9027 -4.8304 -6.5946 H 1 LIG1 0.0622 42 H -3.8328 -4.5137 -8.1133 H 1 LIG1 0.0654 43 H 1.3943 -1.2530 -1.8313 H 1 LIG1 0.0579 44 H -5.5816 -1.4108 -8.3422 H 1 LIG1 0.2921 45 H 2.1692 -2.4521 0.1160 H 1 LIG1 0.0532 46 H 0.4252 -2.7427 0.6587 H 1 LIG1 0.0532 @BOND 1 1 18 1 2 1 44 1 3 2 11 1 4 2 15 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 22 1 13 5 10 1 14 5 23 1 15 6 11 1 16 6 24 1 17 6 25 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 13 1 22 8 28 1 23 8 29 1 24 9 14 ar 25 9 16 ar 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 36 1 35 13 37 1 36 14 17 ar 37 15 20 1 38 15 38 1 39 15 39 1 40 16 18 ar 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 21 2 47 20 43 1 48 21 45 1 49 21 46 1 @MOLECULE LEVALLORPHAN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3711 -8.9949 2.3218 O.3 1 LIG1 -0.5068 2 N -4.9093 -4.0889 0.2180 N.3 1 LIG1 -0.2952 3 C -4.5646 -6.9818 0.5491 C.3 1 LIG1 0.0015 4 C -5.0222 -6.3184 -0.7765 C.3 1 LIG1 -0.0154 5 C -4.3842 -4.9194 -0.8881 C.3 1 LIG1 0.0183 6 C -5.0805 -6.0735 1.6879 C.3 1 LIG1 -0.0302 7 C -5.2569 -8.3713 0.6445 C.3 1 LIG1 -0.0430 8 C -4.7484 -7.2092 -2.0133 C.3 1 LIG1 -0.0480 9 C -3.0244 -7.0479 0.6294 C.ar 1 LIG1 -0.0342 10 C -2.8382 -5.0102 -0.9372 C.3 1 LIG1 -0.0114 11 C -4.5901 -4.6187 1.5469 C.3 1 LIG1 0.0003 12 C -4.9517 -9.2725 -0.5637 C.3 1 LIG1 -0.0522 13 C -5.3943 -8.5942 -1.8675 C.3 1 LIG1 -0.0527 14 C -2.2236 -6.1011 -0.0673 C.ar 1 LIG1 -0.0419 15 C -4.5597 -2.6681 0.1583 C.3 1 LIG1 0.0171 16 C -2.3794 -8.0102 1.4444 C.ar 1 LIG1 -0.0162 17 C -0.8177 -6.1543 0.0309 C.ar 1 LIG1 -0.0548 18 C -0.9753 -8.0557 1.5379 C.ar 1 LIG1 0.1172 19 C -0.1931 -7.1299 0.8268 C.ar 1 LIG1 -0.0199 20 C -4.9203 -2.0168 -1.1630 C.2 1 LIG1 -0.0772 21 C -4.0704 -1.2917 -1.9051 C.2 1 LIG1 -0.1014 22 H -6.1054 -6.1848 -0.7390 H 1 LIG1 0.0324 23 H -4.7266 -4.4723 -1.8211 H 1 LIG1 0.0469 24 H -4.7735 -6.4704 2.6562 H 1 LIG1 0.0286 25 H -6.1715 -6.0717 1.6966 H 1 LIG1 0.0286 26 H -5.0149 -8.8845 1.5736 H 1 LIG1 0.0274 27 H -6.3377 -8.2274 0.6853 H 1 LIG1 0.0274 28 H -5.1287 -6.7224 -2.9118 H 1 LIG1 0.0269 29 H -3.6777 -7.3398 -2.1688 H 1 LIG1 0.0269 30 H -2.5421 -5.2306 -1.9632 H 1 LIG1 0.0328 31 H -2.3691 -4.0547 -0.7070 H 1 LIG1 0.0328 32 H -3.5183 -4.5503 1.7347 H 1 LIG1 0.0427 33 H -5.0745 -4.0056 2.3077 H 1 LIG1 0.0427 34 H -3.8861 -9.5001 -0.6058 H 1 LIG1 0.0266 35 H -5.4663 -10.2274 -0.4527 H 1 LIG1 0.0266 36 H -6.4804 -8.4937 -1.8773 H 1 LIG1 0.0265 37 H -5.1338 -9.2198 -2.7217 H 1 LIG1 0.0265 38 H -5.1059 -2.1419 0.9419 H 1 LIG1 0.0470 39 H -3.5000 -2.5195 0.3672 H 1 LIG1 0.0470 40 H -2.9498 -8.7240 2.0164 H 1 LIG1 0.0657 41 H -0.2113 -5.4393 -0.5057 H 1 LIG1 0.0622 42 H 0.8844 -7.1613 0.8965 H 1 LIG1 0.0654 43 H -5.9365 -2.1536 -1.5035 H 1 LIG1 0.0579 44 H -0.9844 -9.5675 2.7561 H 1 LIG1 0.2921 45 H -4.3872 -0.8480 -2.8374 H 1 LIG1 0.0532 46 H -3.0488 -1.1320 -1.5926 H 1 LIG1 0.0532 @BOND 1 1 18 1 2 1 44 1 3 2 11 1 4 2 15 1 5 2 5 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 22 1 13 5 10 1 14 5 23 1 15 6 11 1 16 6 24 1 17 6 25 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 13 1 22 8 28 1 23 8 29 1 24 9 14 ar 25 9 16 ar 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 34 1 33 12 35 1 34 13 36 1 35 13 37 1 36 14 17 ar 37 15 20 1 38 15 38 1 39 15 39 1 40 16 18 ar 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 21 2 47 20 43 1 48 21 45 1 49 21 46 1 @MOLECULE DEXTROMETHORPHAN 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2537 1.7094 1.0620 O.3 1 LIG1 -0.4951 2 N -1.5622 -4.9974 1.6640 N.3 1 LIG1 -0.3018 3 C -2.4535 -2.4031 0.5547 C.3 1 LIG1 0.0015 4 C -2.4025 -3.7004 -0.2924 C.3 1 LIG1 -0.0154 5 C -1.2905 -4.6181 0.2646 C.3 1 LIG1 0.0177 6 C -2.7926 -2.8402 1.9988 C.3 1 LIG1 -0.0302 7 C -3.6076 -1.5231 -0.0041 C.3 1 LIG1 -0.0430 8 C -2.2497 -3.4157 -1.8068 C.3 1 LIG1 -0.0480 9 C -1.0797 -1.6976 0.5566 C.ar 1 LIG1 -0.0342 10 C 0.0988 -3.9527 0.1463 C.3 1 LIG1 -0.0115 11 C -1.7717 -3.8545 2.5608 C.3 1 LIG1 -0.0003 12 C -3.4421 -1.2046 -1.4999 C.3 1 LIG1 -0.0522 13 C -3.3671 -2.4980 -2.3233 C.3 1 LIG1 -0.0527 14 C 0.1154 -2.4439 0.3716 C.ar 1 LIG1 -0.0419 15 C -0.9763 -0.3066 0.7998 C.ar 1 LIG1 -0.0160 16 C -2.6388 -5.9754 1.7863 C.3 1 LIG1 -0.0125 17 C 1.3635 -1.7911 0.3948 C.ar 1 LIG1 -0.0548 18 C 0.2691 0.3514 0.8256 C.ar 1 LIG1 0.1204 19 C 1.4454 -0.4053 0.6148 C.ar 1 LIG1 -0.0197 20 C 1.4959 2.3971 1.0933 C.3 1 LIG1 0.0788 21 H -3.3590 -4.2142 -0.1936 H 1 LIG1 0.0324 22 H -1.2571 -5.5442 -0.3109 H 1 LIG1 0.0469 23 H -2.8318 -1.9685 2.6531 H 1 LIG1 0.0286 24 H -3.7899 -3.2803 2.0326 H 1 LIG1 0.0286 25 H -4.5521 -2.0550 0.1196 H 1 LIG1 0.0274 26 H -3.7336 -0.6058 0.5688 H 1 LIG1 0.0274 27 H -1.2886 -2.9488 -2.0212 H 1 LIG1 0.0269 28 H -2.2621 -4.3536 -2.3627 H 1 LIG1 0.0269 29 H 0.8104 -4.4307 0.8213 H 1 LIG1 0.0328 30 H 0.4846 -4.1260 -0.8588 H 1 LIG1 0.0328 31 H -2.0875 -4.2057 3.5438 H 1 LIG1 0.0427 32 H -0.8144 -3.3601 2.7242 H 1 LIG1 0.0427 33 H -4.2799 -0.5975 -1.8439 H 1 LIG1 0.0266 34 H -2.5436 -0.6084 -1.6619 H 1 LIG1 0.0266 35 H -3.2013 -2.2627 -3.3750 H 1 LIG1 0.0265 36 H -4.3229 -3.0209 -2.2703 H 1 LIG1 0.0265 37 H -1.8565 0.2893 0.9793 H 1 LIG1 0.0657 38 H -2.7080 -6.3317 2.8145 H 1 LIG1 0.0391 39 H -3.6095 -5.5643 1.5115 H 1 LIG1 0.0391 40 H -2.4437 -6.8417 1.1535 H 1 LIG1 0.0391 41 H 2.2707 -2.3586 0.2464 H 1 LIG1 0.0622 42 H 2.4231 0.0515 0.6253 H 1 LIG1 0.0654 43 H 1.3168 3.4544 1.2879 H 1 LIG1 0.0660 44 H 2.1404 2.0203 1.8886 H 1 LIG1 0.0660 45 H 2.0176 2.3217 0.1382 H 1 LIG1 0.0660 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 ar 37 15 18 ar 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @MOLECULE DEXTROMETHORPHAN 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4379 1.8034 1.5233 O.3 1 LIG1 -0.4951 2 N -1.4245 -4.7379 1.3870 N.3 1 LIG1 -0.3018 3 C -2.1447 -2.1666 0.1072 C.3 1 LIG1 0.0015 4 C -1.9181 -3.4460 -0.7406 C.3 1 LIG1 -0.0154 5 C -0.9703 -4.4040 0.0187 C.3 1 LIG1 0.0177 6 C -2.7752 -2.6325 1.4429 C.3 1 LIG1 -0.0302 7 C -3.0779 -1.1644 -0.6518 C.3 1 LIG1 -0.0430 8 C -3.1830 -4.1219 -1.3388 C.3 1 LIG1 -0.0480 9 C -0.7863 -1.5069 0.4353 C.ar 1 LIG1 -0.0342 10 C 0.4270 -3.7514 0.0813 C.3 1 LIG1 -0.0115 11 C -1.8466 -3.6000 2.2104 C.3 1 LIG1 -0.0003 12 C -3.9072 -1.7523 -1.8092 C.3 1 LIG1 -0.0522 13 C -4.3781 -3.1734 -1.5139 C.3 1 LIG1 -0.0527 14 C 0.4179 -2.2623 0.4156 C.ar 1 LIG1 -0.0419 15 C -0.7271 -0.1501 0.8348 C.ar 1 LIG1 -0.0160 16 C -2.3896 -5.8274 1.4702 C.3 1 LIG1 -0.0125 17 C 1.6418 -1.6418 0.7347 C.ar 1 LIG1 -0.0548 18 C 0.4930 0.4751 1.1591 C.ar 1 LIG1 0.1204 19 C 1.6854 -0.2840 1.0973 C.ar 1 LIG1 -0.0197 20 C 1.6542 2.4565 1.8562 C.3 1 LIG1 0.0788 21 H -1.3724 -3.1110 -1.6255 H 1 LIG1 0.0324 22 H -0.8621 -5.3377 -0.5347 H 1 LIG1 0.0469 23 H -2.9806 -1.7698 2.0776 H 1 LIG1 0.0286 24 H -3.7390 -3.1105 1.2752 H 1 LIG1 0.0286 25 H -3.7360 -0.6636 0.0592 H 1 LIG1 0.0274 26 H -2.4888 -0.3679 -1.1072 H 1 LIG1 0.0274 27 H -2.9130 -4.5310 -2.3133 H 1 LIG1 0.0269 28 H -3.5098 -4.9828 -0.7657 H 1 LIG1 0.0269 29 H 1.0636 -4.2831 0.7902 H 1 LIG1 0.0328 30 H 0.9084 -3.8554 -0.8917 H 1 LIG1 0.0328 31 H -2.3347 -3.9535 3.1196 H 1 LIG1 0.0427 32 H -0.9578 -3.0710 2.5531 H 1 LIG1 0.0427 33 H -4.7601 -1.1055 -2.0173 H 1 LIG1 0.0266 34 H -3.3065 -1.7629 -2.7199 H 1 LIG1 0.0266 35 H -5.0218 -3.5351 -2.3162 H 1 LIG1 0.0265 36 H -4.9937 -3.1697 -0.6144 H 1 LIG1 0.0265 37 H -1.6323 0.4347 0.9027 H 1 LIG1 0.0657 38 H -2.4004 -6.2285 2.4840 H 1 LIG1 0.0391 39 H -3.4035 -5.4995 1.2479 H 1 LIG1 0.0391 40 H -2.1241 -6.6445 0.7988 H 1 LIG1 0.0391 41 H 2.5578 -2.2140 0.7124 H 1 LIG1 0.0622 42 H 2.6452 0.1479 1.3364 H 1 LIG1 0.0654 43 H 1.4453 3.4934 2.1192 H 1 LIG1 0.0660 44 H 2.1354 1.9891 2.7164 H 1 LIG1 0.0660 45 H 2.3468 2.4635 1.0135 H 1 LIG1 0.0660 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 ar 37 15 18 ar 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @MOLECULE DEXTROMETHORPHAN 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 8.5287 -10.3060 -15.9943 O.3 1 LIG1 -0.4951 2 N 3.4858 -13.3226 -12.1373 N.3 1 LIG1 -0.3018 3 C 3.9040 -11.7033 -14.5285 C.3 1 LIG1 0.0015 4 C 2.9541 -11.2674 -13.3775 C.3 1 LIG1 -0.0154 5 C 3.4664 -11.8499 -12.0469 C.3 1 LIG1 0.0177 6 C 3.9525 -13.2515 -14.5560 C.3 1 LIG1 -0.0302 7 C 3.3545 -11.1369 -15.8727 C.3 1 LIG1 -0.0430 8 C 1.4605 -11.5649 -13.6338 C.3 1 LIG1 -0.0480 9 C 5.3293 -11.1877 -14.2326 C.ar 1 LIG1 -0.0342 10 C 4.8288 -11.2000 -11.7031 C.3 1 LIG1 -0.0115 11 C 4.3533 -13.8474 -13.1924 C.3 1 LIG1 -0.0003 12 C 1.8581 -11.4099 -16.1175 C.3 1 LIG1 -0.0522 13 C 0.9925 -10.9307 -14.9476 C.3 1 LIG1 -0.0527 14 C 5.7531 -10.9657 -12.8937 C.ar 1 LIG1 -0.0419 15 C 6.2600 -10.9827 -15.2814 C.ar 1 LIG1 -0.0160 16 C 3.7730 -13.9705 -10.8638 C.3 1 LIG1 -0.0125 17 C 7.0628 -10.5165 -12.6348 C.ar 1 LIG1 -0.0548 18 C 7.5781 -10.5319 -15.0216 C.ar 1 LIG1 0.1204 19 C 7.9645 -10.2980 -13.6896 C.ar 1 LIG1 -0.0197 20 C 8.1690 -10.5270 -17.3502 C.3 1 LIG1 0.0788 21 H 3.0180 -10.1802 -13.2975 H 1 LIG1 0.0324 22 H 2.7633 -11.5933 -11.2534 H 1 LIG1 0.0469 23 H 2.9859 -13.6656 -14.8393 H 1 LIG1 0.0286 24 H 4.6527 -13.5912 -15.3199 H 1 LIG1 0.0286 25 H 3.5079 -10.0568 -15.8912 H 1 LIG1 0.0274 26 H 3.9069 -11.5403 -16.7206 H 1 LIG1 0.0274 27 H 1.2756 -12.6389 -13.6593 H 1 LIG1 0.0269 28 H 0.8607 -11.1758 -12.8105 H 1 LIG1 0.0269 29 H 5.3609 -11.7513 -10.9292 H 1 LIG1 0.0328 30 H 4.6332 -10.2169 -11.2734 H 1 LIG1 0.0328 31 H 4.2578 -14.9331 -13.2329 H 1 LIG1 0.0427 32 H 5.3989 -13.6386 -12.9650 H 1 LIG1 0.0427 33 H 1.6922 -12.4741 -16.2850 H 1 LIG1 0.0266 34 H 1.5416 -10.9109 -17.0339 H 1 LIG1 0.0266 35 H -0.0536 -11.1781 -15.1305 H 1 LIG1 0.0265 36 H 1.0461 -9.8439 -14.8718 H 1 LIG1 0.0265 37 H 5.9605 -11.1840 -16.2957 H 1 LIG1 0.0657 38 H 3.1198 -13.5868 -10.0796 H 1 LIG1 0.0391 39 H 4.8078 -13.8256 -10.5545 H 1 LIG1 0.0391 40 H 3.5983 -15.0440 -10.9418 H 1 LIG1 0.0391 41 H 7.3828 -10.3407 -11.6181 H 1 LIG1 0.0622 42 H 8.9657 -9.9550 -13.4740 H 1 LIG1 0.0654 43 H 9.0207 -10.2969 -17.9901 H 1 LIG1 0.0660 44 H 7.3443 -9.8812 -17.6548 H 1 LIG1 0.0660 45 H 7.8974 -11.5688 -17.5258 H 1 LIG1 0.0660 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 ar 37 15 18 ar 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @MOLECULE DEXTROMETHORPHAN 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -13.0820 -16.8037 -5.5582 O.3 1 LIG1 -0.4951 2 N -8.6569 -16.5765 -0.2232 N.3 1 LIG1 -0.3018 3 C -9.7374 -14.8567 -2.3310 C.3 1 LIG1 0.0015 4 C -9.7064 -14.4415 -0.8344 C.3 1 LIG1 -0.0154 5 C -9.8127 -15.6984 0.0496 C.3 1 LIG1 0.0177 6 C -8.5100 -15.7741 -2.5611 C.3 1 LIG1 -0.0302 7 C -9.6789 -13.5796 -3.2337 C.3 1 LIG1 -0.0430 8 C -8.5143 -13.5294 -0.4332 C.3 1 LIG1 -0.0480 9 C -10.9948 -15.6968 -2.6388 C.ar 1 LIG1 -0.0342 10 C -11.1997 -16.3518 -0.1600 C.3 1 LIG1 -0.0115 11 C -8.5190 -16.9975 -1.6189 C.3 1 LIG1 -0.0003 12 C -9.1964 -12.2899 -2.5395 C.3 1 LIG1 -0.0522 13 C -8.0703 -12.5589 -1.5415 C.3 1 LIG1 -0.0527 14 C -11.6722 -16.3999 -1.6075 C.ar 1 LIG1 -0.0419 15 C -11.4466 -15.8432 -3.9732 C.ar 1 LIG1 -0.0160 16 C -8.5804 -17.7226 0.6734 C.3 1 LIG1 -0.0125 17 C -12.8041 -17.1802 -1.9148 C.ar 1 LIG1 -0.0548 18 C -12.5834 -16.6294 -4.2848 C.ar 1 LIG1 0.1204 19 C -13.2581 -17.2878 -3.2404 C.ar 1 LIG1 -0.0197 20 C -12.4249 -16.1460 -6.6316 C.3 1 LIG1 0.0788 21 H -10.6041 -13.8461 -0.6553 H 1 LIG1 0.0324 22 H -9.7398 -15.4011 1.0966 H 1 LIG1 0.0469 23 H -8.4876 -16.1203 -3.5951 H 1 LIG1 0.0286 24 H -7.5810 -15.2241 -2.4172 H 1 LIG1 0.0286 25 H -9.0695 -13.7785 -4.1162 H 1 LIG1 0.0274 26 H -10.6716 -13.3399 -3.6160 H 1 LIG1 0.0274 27 H -7.6484 -14.1188 -0.1309 H 1 LIG1 0.0269 28 H -8.8007 -12.9617 0.4527 H 1 LIG1 0.0269 29 H -11.2483 -17.3483 0.2768 H 1 LIG1 0.0328 30 H -11.9387 -15.7621 0.3835 H 1 LIG1 0.0328 31 H -7.5862 -17.5500 -1.7377 H 1 LIG1 0.0427 32 H -9.3196 -17.6882 -1.8843 H 1 LIG1 0.0427 33 H -8.8735 -11.5662 -3.2885 H 1 LIG1 0.0266 34 H -10.0309 -11.8253 -2.0121 H 1 LIG1 0.0266 35 H -7.7224 -11.6249 -1.0992 H 1 LIG1 0.0265 36 H -7.2152 -12.9725 -2.0765 H 1 LIG1 0.0265 37 H -10.9003 -15.3469 -4.7596 H 1 LIG1 0.0657 38 H -8.6647 -17.4058 1.7133 H 1 LIG1 0.0391 39 H -9.3633 -18.4527 0.4686 H 1 LIG1 0.0391 40 H -7.6198 -18.2256 0.5584 H 1 LIG1 0.0391 41 H -13.3258 -17.7086 -1.1302 H 1 LIG1 0.0622 42 H -14.1258 -17.8924 -3.4601 H 1 LIG1 0.0654 43 H -12.4389 -15.0627 -6.5046 H 1 LIG1 0.0660 44 H -11.3933 -16.4852 -6.7352 H 1 LIG1 0.0660 45 H -12.9415 -16.3748 -7.5636 H 1 LIG1 0.0660 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 ar 25 9 15 ar 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 ar 37 15 18 ar 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 ar 43 17 41 1 44 18 19 ar 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8727 3.1782 -0.9003 C.3 1 LIG1 -0.0358 2 C -0.3678 2.4352 -0.4015 C.3 1 LIG1 -0.0358 3 C 0.1933 1.1448 0.2217 C.3 1 LIG1 0.0138 4 C 2.0432 2.2529 -0.5190 C.3 1 LIG1 0.0138 5 C 2.3952 1.2158 -1.6157 C.3 1 LIG1 0.0000 6 C 0.3190 -0.0221 -0.7898 C.3 1 LIG1 0.0000 7 C 1.1976 0.3247 -2.0194 C.3 1 LIG1 0.1059 8 N 1.5550 1.4902 0.6302 N.3 1 LIG1 -0.2992 9 H 1.5895 -0.5950 -2.4567 H 1 LIG1 0.0735 10 C 1.5857 2.2657 1.8673 C.3 1 LIG1 -0.0122 11 O 0.4395 1.0036 -3.0147 O.3 1 LIG1 -0.4608 12 C -0.2962 0.3259 -3.9169 C.2 1 LIG1 0.3171 13 O -0.3753 -0.9009 -4.0021 O.2 1 LIG1 -0.2501 14 C -1.0709 1.2690 -4.8504 C.3 1 LIG1 0.1044 15 C -1.7925 0.5235 -5.9949 C.3 1 LIG1 0.0612 16 O -2.1617 1.4343 -7.0099 O.3 1 LIG1 -0.3939 17 C -2.0108 2.1618 -4.0455 C.ar 1 LIG1 -0.0315 18 C -3.9537 2.4527 -2.5862 C.ar 1 LIG1 -0.0615 19 C -3.1102 1.6171 -3.3434 C.ar 1 LIG1 -0.0577 20 C -3.7045 3.8371 -2.5256 C.ar 1 LIG1 -0.0617 21 C -2.6121 4.3858 -3.2241 C.ar 1 LIG1 -0.0615 22 C -1.7687 3.5509 -3.9822 C.ar 1 LIG1 -0.0577 23 H 0.8370 3.3867 -1.9699 H 1 LIG1 0.0281 24 H 0.9628 4.1382 -0.3908 H 1 LIG1 0.0281 25 H -0.8845 3.0314 0.3513 H 1 LIG1 0.0281 26 H -1.0856 2.2324 -1.1955 H 1 LIG1 0.0281 27 H -0.4055 0.8195 1.0735 H 1 LIG1 0.0464 28 H 2.9370 2.8239 -0.2642 H 1 LIG1 0.0464 29 H 2.8089 1.7134 -2.4935 H 1 LIG1 0.0316 30 H 3.1927 0.5753 -1.2366 H 1 LIG1 0.0316 31 H 0.7675 -0.8723 -0.2743 H 1 LIG1 0.0316 32 H -0.6690 -0.3592 -1.1045 H 1 LIG1 0.0316 33 H 2.6137 2.5279 2.1188 H 1 LIG1 0.0391 34 H 1.0087 3.1884 1.8057 H 1 LIG1 0.0391 35 H 1.1855 1.6730 2.6902 H 1 LIG1 0.0391 36 H -0.3143 1.9096 -5.3052 H 1 LIG1 0.0485 37 H -1.1332 -0.2162 -6.4512 H 1 LIG1 0.0568 38 H -2.6741 -0.0105 -5.6390 H 1 LIG1 0.0568 39 H -2.6009 0.9580 -7.6981 H 1 LIG1 0.2094 40 H -4.7905 2.0309 -2.0493 H 1 LIG1 0.0618 41 H -3.3055 0.5552 -3.3755 H 1 LIG1 0.0621 42 H -4.3506 4.4776 -1.9435 H 1 LIG1 0.0618 43 H -2.4196 5.4475 -3.1772 H 1 LIG1 0.0618 44 H -0.9302 3.9805 -4.5105 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.8291 -0.0563 0.9769 C.3 1 LIG1 -0.0358 2 C 1.5809 1.4383 1.1948 C.3 1 LIG1 -0.0358 3 C 1.8986 2.0765 -0.1700 C.3 1 LIG1 0.0138 4 C 2.2674 -0.1553 -0.4960 C.3 1 LIG1 0.0138 5 C 1.0734 -0.3410 -1.4637 C.3 1 LIG1 0.0000 6 C 0.6636 2.1382 -1.1009 C.3 1 LIG1 0.0000 7 C 0.0026 0.7497 -1.2563 C.3 1 LIG1 0.1059 8 N 2.8470 1.1548 -0.7979 N.3 1 LIG1 -0.2992 9 H -0.5367 0.5109 -0.3385 H 1 LIG1 0.0735 10 C 4.1992 1.3008 -0.2662 C.3 1 LIG1 -0.0122 11 O -0.9015 0.7386 -2.3533 O.3 1 LIG1 -0.4608 12 C -2.1770 1.1448 -2.1973 C.2 1 LIG1 0.3171 13 O -2.6817 1.5322 -1.1416 O.2 1 LIG1 -0.2501 14 C -2.9671 1.0940 -3.5143 C.3 1 LIG1 0.1044 15 C -4.4821 1.3177 -3.3117 C.3 1 LIG1 0.0612 16 O -5.1937 0.8845 -4.4528 O.3 1 LIG1 -0.3939 17 C -2.3706 2.0526 -4.5406 C.ar 1 LIG1 -0.0315 18 C -1.7923 4.3177 -5.2654 C.ar 1 LIG1 -0.0615 19 C -2.3504 3.4471 -4.3094 C.ar 1 LIG1 -0.0577 20 C -1.2523 3.8012 -6.4586 C.ar 1 LIG1 -0.0617 21 C -1.2708 2.4134 -6.6954 C.ar 1 LIG1 -0.0615 22 C -1.8284 1.5421 -5.7395 C.ar 1 LIG1 -0.0577 23 H 2.6235 -0.4054 1.6375 H 1 LIG1 0.0281 24 H 0.9457 -0.6607 1.1862 H 1 LIG1 0.0281 25 H 0.5617 1.6484 1.5210 H 1 LIG1 0.0281 26 H 2.2523 1.8226 1.9635 H 1 LIG1 0.0281 27 H 2.3245 3.0750 -0.0623 H 1 LIG1 0.0464 28 H 2.9909 -0.9568 -0.6513 H 1 LIG1 0.0464 29 H 1.4400 -0.3091 -2.4910 H 1 LIG1 0.0316 30 H 0.6264 -1.3264 -1.3293 H 1 LIG1 0.0316 31 H -0.0628 2.8543 -0.7157 H 1 LIG1 0.0316 32 H 0.9716 2.5119 -2.0787 H 1 LIG1 0.0316 33 H 4.8665 0.5786 -0.7374 H 1 LIG1 0.0391 34 H 4.5824 2.2973 -0.4871 H 1 LIG1 0.0391 35 H 4.2502 1.1522 0.8124 H 1 LIG1 0.0391 36 H -2.8343 0.0792 -3.8914 H 1 LIG1 0.0485 37 H -4.8496 0.7376 -2.4641 H 1 LIG1 0.0568 38 H -4.7122 2.3639 -3.1078 H 1 LIG1 0.0568 39 H -6.1159 1.0331 -4.3081 H 1 LIG1 0.2094 40 H -1.7784 5.3821 -5.0828 H 1 LIG1 0.0618 41 H -2.7600 3.8538 -3.3963 H 1 LIG1 0.0621 42 H -0.8243 4.4689 -7.1918 H 1 LIG1 0.0618 43 H -0.8571 2.0164 -7.6107 H 1 LIG1 0.0618 44 H -1.8380 0.4789 -5.9303 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0834 0.2627 -2.3962 C.3 1 LIG1 -0.0358 2 C 1.9666 1.5103 -2.4522 C.3 1 LIG1 -0.0358 3 C 2.3953 1.7327 -0.9898 C.3 1 LIG1 0.0138 4 C 1.0766 -0.1254 -0.9071 C.3 1 LIG1 0.0138 5 C -0.0610 0.5504 -0.1010 C.3 1 LIG1 0.0000 6 C 1.4190 2.6305 -0.1880 C.3 1 LIG1 0.0000 7 C -0.0330 2.0986 -0.1814 C.3 1 LIG1 0.1059 8 N 2.3333 0.4050 -0.3783 N.3 1 LIG1 -0.2992 9 H -0.5450 2.5166 0.6868 H 1 LIG1 0.0735 10 C 3.4813 -0.4255 -0.7322 C.3 1 LIG1 -0.0122 11 O -0.6935 2.5620 -1.3542 O.3 1 LIG1 -0.4608 12 C -2.0295 2.7318 -1.3836 C.2 1 LIG1 0.3171 13 O -2.7977 2.5428 -0.4388 O.2 1 LIG1 -0.2501 14 C -2.5203 3.1818 -2.7683 C.3 1 LIG1 0.1044 15 C -4.0228 3.5405 -2.7866 C.3 1 LIG1 0.0612 16 O -4.3291 4.2864 -3.9468 O.3 1 LIG1 -0.3939 17 C -2.1498 2.1473 -3.8271 C.ar 1 LIG1 -0.0315 18 C -2.3507 -0.0953 -4.7859 C.ar 1 LIG1 -0.0615 19 C -2.7220 0.8548 -3.8150 C.ar 1 LIG1 -0.0577 20 C -1.4060 0.2397 -5.7746 C.ar 1 LIG1 -0.0617 21 C -0.8338 1.5259 -5.7929 C.ar 1 LIG1 -0.0615 22 C -1.2053 2.4768 -4.8229 C.ar 1 LIG1 -0.0577 23 H 0.0799 0.4386 -2.7820 H 1 LIG1 0.0281 24 H 1.5216 -0.5341 -2.9981 H 1 LIG1 0.0281 25 H 2.8373 1.3235 -3.0815 H 1 LIG1 0.0281 26 H 1.4494 2.3739 -2.8712 H 1 LIG1 0.0281 27 H 3.4011 2.1506 -0.9277 H 1 LIG1 0.0464 28 H 1.0167 -1.2068 -0.7764 H 1 LIG1 0.0464 29 H -1.0306 0.1652 -0.4177 H 1 LIG1 0.0316 30 H 0.0425 0.2575 0.9446 H 1 LIG1 0.0316 31 H 1.7736 2.6857 0.8421 H 1 LIG1 0.0316 32 H 1.4449 3.6540 -0.5639 H 1 LIG1 0.0316 33 H 3.3804 -1.4139 -0.2830 H 1 LIG1 0.0391 34 H 3.5972 -0.5554 -1.8081 H 1 LIG1 0.0391 35 H 4.3984 0.0202 -0.3463 H 1 LIG1 0.0391 36 H -1.9650 4.0943 -2.9883 H 1 LIG1 0.0485 37 H -4.6528 2.6517 -2.7417 H 1 LIG1 0.0568 38 H -4.2832 4.1607 -1.9278 H 1 LIG1 0.0568 39 H -5.2511 4.4943 -3.9376 H 1 LIG1 0.2094 40 H -2.7888 -1.0823 -4.7701 H 1 LIG1 0.0618 41 H -3.4410 0.5841 -3.0557 H 1 LIG1 0.0621 42 H -1.1201 -0.4896 -6.5182 H 1 LIG1 0.0618 43 H -0.1082 1.7833 -6.5504 H 1 LIG1 0.0618 44 H -0.7570 3.4593 -4.8422 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.6493 -0.0794 0.7549 C.3 1 LIG1 -0.0358 2 C 1.6922 1.2702 1.4758 C.3 1 LIG1 -0.0358 3 C 2.0529 2.2781 0.3689 C.3 1 LIG1 0.0138 4 C 1.9906 0.2628 -0.7071 C.3 1 LIG1 0.0138 5 C 0.7367 0.6062 -1.5470 C.3 1 LIG1 0.0000 6 C 0.8059 2.8453 -0.3523 C.3 1 LIG1 0.0000 7 C -0.1047 1.7171 -0.8788 C.3 1 LIG1 0.1059 8 N 2.7847 1.4899 -0.6244 N.3 1 LIG1 -0.2992 9 H -0.6322 1.2937 -0.0228 H 1 LIG1 0.0735 10 C 4.1651 1.2330 -0.2235 C.3 1 LIG1 -0.0122 11 O -1.0470 2.2595 -1.7946 O.3 1 LIG1 -0.4608 12 C -2.2515 1.6798 -1.9661 C.2 1 LIG1 0.3171 13 O -2.6576 0.6810 -1.3687 O.2 1 LIG1 -0.2501 14 C -3.0951 2.3989 -3.0303 C.3 1 LIG1 0.1044 15 C -4.5585 1.9055 -3.0669 C.3 1 LIG1 0.0612 16 O -5.3669 2.8345 -3.7596 O.3 1 LIG1 -0.3939 17 C -2.4219 2.3220 -4.3974 C.ar 1 LIG1 -0.0315 18 C -1.5845 1.0253 -6.2968 C.ar 1 LIG1 -0.0615 19 C -2.2111 1.0789 -5.0367 C.ar 1 LIG1 -0.0577 20 C -1.1659 2.2128 -6.9267 C.ar 1 LIG1 -0.0617 21 C -1.3744 3.4541 -6.2958 C.ar 1 LIG1 -0.0615 22 C -2.0006 3.5083 -5.0354 C.ar 1 LIG1 -0.0577 23 H 2.3960 -0.7540 1.1753 H 1 LIG1 0.0281 24 H 0.6803 -0.5711 0.8478 H 1 LIG1 0.0281 25 H 0.7473 1.5129 1.9632 H 1 LIG1 0.0281 26 H 2.4611 1.2587 2.2491 H 1 LIG1 0.0281 27 H 2.6592 3.1006 0.7507 H 1 LIG1 0.0464 28 H 2.5466 -0.5402 -1.1931 H 1 LIG1 0.0464 29 H 0.1259 -0.2851 -1.6934 H 1 LIG1 0.0316 30 H 1.0501 0.9281 -2.5414 H 1 LIG1 0.0316 31 H 0.2408 3.4917 0.3197 H 1 LIG1 0.0316 32 H 1.1310 3.4759 -1.1814 H 1 LIG1 0.0316 33 H 4.6650 0.6208 -0.9746 H 1 LIG1 0.0391 34 H 4.7131 2.1724 -0.1454 H 1 LIG1 0.0391 35 H 4.2408 0.7186 0.7345 H 1 LIG1 0.0391 36 H -3.1109 3.4463 -2.7265 H 1 LIG1 0.0485 37 H -4.6421 0.9232 -3.5330 H 1 LIG1 0.0568 38 H -4.9631 1.8169 -2.0577 H 1 LIG1 0.0568 39 H -6.2551 2.5116 -3.7721 H 1 LIG1 0.2094 40 H -1.4248 0.0727 -6.7800 H 1 LIG1 0.0618 41 H -2.5263 0.1615 -4.5613 H 1 LIG1 0.0621 42 H -0.6854 2.1717 -7.8931 H 1 LIG1 0.0618 43 H -1.0540 4.3656 -6.7785 H 1 LIG1 0.0618 44 H -2.1562 4.4654 -4.5594 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.8555 0.8211 -2.2368 C.3 1 LIG1 -0.0358 2 C 1.4962 2.2923 -2.0208 C.3 1 LIG1 -0.0358 3 C 1.4189 2.4381 -0.4915 C.3 1 LIG1 0.0138 4 C 1.9509 0.2445 -0.8132 C.3 1 LIG1 0.0138 5 C 0.6035 -0.3045 -0.2802 C.3 1 LIG1 0.0000 6 C 0.0070 2.1551 0.0779 C.3 1 LIG1 0.0000 7 C -0.5307 0.7468 -0.2863 C.3 1 LIG1 0.1059 8 N 2.2962 1.3895 0.0293 N.3 1 LIG1 -0.2992 9 H -1.2715 0.4439 0.4554 H 1 LIG1 0.0735 10 C 3.7088 1.7470 -0.0683 C.3 1 LIG1 -0.0122 11 O -1.1626 0.7413 -1.5639 O.3 1 LIG1 -0.4608 12 C -2.4492 1.1260 -1.6990 C.2 1 LIG1 0.3171 13 O -3.1780 1.5249 -0.7902 O.2 1 LIG1 -0.2501 14 C -2.9668 1.0202 -3.1383 C.3 1 LIG1 0.1044 15 C -3.0454 -0.4529 -3.5961 C.3 1 LIG1 0.0612 16 O -3.8404 -0.5607 -4.7589 O.3 1 LIG1 -0.3939 17 C -2.1825 1.9389 -4.0749 C.ar 1 LIG1 -0.0315 18 C -0.2737 2.4058 -5.5377 C.ar 1 LIG1 -0.0615 19 C -0.9776 1.5276 -4.6913 C.ar 1 LIG1 -0.0577 20 C -0.7681 3.7015 -5.7780 C.ar 1 LIG1 -0.0617 21 C -1.9674 4.1182 -5.1706 C.ar 1 LIG1 -0.0615 22 C -2.6706 3.2403 -4.3232 C.ar 1 LIG1 -0.0577 23 H 1.1250 0.2919 -2.8478 H 1 LIG1 0.0281 24 H 2.8163 0.7419 -2.7466 H 1 LIG1 0.0281 25 H 2.2790 2.9330 -2.4281 H 1 LIG1 0.0281 26 H 0.5639 2.5773 -2.5076 H 1 LIG1 0.0281 27 H 1.7464 3.4267 -0.1668 H 1 LIG1 0.0464 28 H 2.7087 -0.5376 -0.7488 H 1 LIG1 0.0464 29 H 0.3019 -1.1894 -0.8417 H 1 LIG1 0.0316 30 H 0.7561 -0.6440 0.7451 H 1 LIG1 0.0316 31 H 0.0570 2.2339 1.1646 H 1 LIG1 0.0316 32 H -0.6919 2.9298 -0.2388 H 1 LIG1 0.0316 33 H 4.3281 0.9283 0.2993 H 1 LIG1 0.0391 34 H 4.0210 1.9735 -1.0877 H 1 LIG1 0.0391 35 H 3.9168 2.6211 0.5493 H 1 LIG1 0.0391 36 H -3.9897 1.3982 -3.1119 H 1 LIG1 0.0485 37 H -2.0633 -0.8898 -3.7744 H 1 LIG1 0.0568 38 H -3.5173 -1.0616 -2.8234 H 1 LIG1 0.0568 39 H -3.8870 -1.4705 -5.0106 H 1 LIG1 0.2094 40 H 0.6480 2.0853 -6.0004 H 1 LIG1 0.0618 41 H -0.5738 0.5430 -4.5147 H 1 LIG1 0.0621 42 H -0.2277 4.3749 -6.4268 H 1 LIG1 0.0618 43 H -2.3481 5.1123 -5.3534 H 1 LIG1 0.0618 44 H -3.5880 3.5722 -3.8592 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.5346 0.2564 1.3341 C.3 1 LIG1 -0.0358 2 C 1.1315 1.7248 1.4894 C.3 1 LIG1 -0.0358 3 C 1.5197 2.3670 0.1448 C.3 1 LIG1 0.0138 4 C 2.1200 0.1740 -0.0877 C.3 1 LIG1 0.0138 5 C 1.0467 -0.1383 -1.1587 C.3 1 LIG1 0.0000 6 C 0.3796 2.2978 -0.8996 C.3 1 LIG1 0.0000 7 C -0.1337 0.8516 -1.0815 C.3 1 LIG1 0.1059 8 N 2.6041 1.5271 -0.3672 N.3 1 LIG1 -0.2992 9 H -0.7361 0.5789 -0.2137 H 1 LIG1 0.0735 10 C 3.8799 1.8074 0.2858 C.3 1 LIG1 -0.0122 11 O -0.9199 0.7386 -2.2599 O.3 1 LIG1 -0.4608 12 C -2.2402 1.0127 -2.2363 C.2 1 LIG1 0.3171 13 O -2.8849 1.3581 -1.2457 O.2 1 LIG1 -0.2501 14 C -2.9114 0.8711 -3.6083 C.3 1 LIG1 0.1044 15 C -2.7106 -0.5415 -4.1991 C.3 1 LIG1 0.0612 16 O -3.6451 -0.7791 -5.2319 O.3 1 LIG1 -0.3939 17 C -2.4856 1.9927 -4.5530 C.ar 1 LIG1 -0.0315 18 C -0.8221 3.0801 -5.9841 C.ar 1 LIG1 -0.0615 19 C -1.1894 2.0326 -5.1175 C.ar 1 LIG1 -0.0577 20 C -1.7466 4.0951 -6.2949 C.ar 1 LIG1 -0.0617 21 C -3.0388 4.0620 -5.7375 C.ar 1 LIG1 -0.0615 22 C -3.4062 3.0150 -4.8701 C.ar 1 LIG1 -0.0577 23 H 2.2902 -0.0062 2.0755 H 1 LIG1 0.0281 24 H 0.6939 -0.4240 1.4745 H 1 LIG1 0.0281 25 H 0.0707 1.8445 1.7126 H 1 LIG1 0.0281 26 H 1.6880 2.1827 2.3080 H 1 LIG1 0.0281 27 H 1.8405 3.4025 0.2668 H 1 LIG1 0.0464 28 H 2.9252 -0.5591 -0.1535 H 1 LIG1 0.0464 29 H 1.5063 -0.0898 -2.1472 H 1 LIG1 0.0316 30 H 0.6802 -1.1585 -1.0420 H 1 LIG1 0.0316 31 H -0.4431 2.9491 -0.6031 H 1 LIG1 0.0316 32 H 0.7451 2.6825 -1.8531 H 1 LIG1 0.0316 33 H 4.6525 1.1428 -0.1018 H 1 LIG1 0.0391 34 H 4.1902 2.8315 0.0766 H 1 LIG1 0.0391 35 H 3.8401 1.6823 1.3678 H 1 LIG1 0.0391 36 H -3.9791 0.9934 -3.4221 H 1 LIG1 0.0485 37 H -1.7000 -0.6867 -4.5812 H 1 LIG1 0.0568 38 H -2.8693 -1.3020 -3.4332 H 1 LIG1 0.0568 39 H -4.5174 -0.7051 -4.8757 H 1 LIG1 0.2094 40 H 0.1701 3.1047 -6.4102 H 1 LIG1 0.0618 41 H -0.4668 1.2640 -4.8866 H 1 LIG1 0.0621 42 H -1.4648 4.8983 -6.9597 H 1 LIG1 0.0618 43 H -3.7490 4.8404 -5.9748 H 1 LIG1 0.0618 44 H -4.4003 3.0010 -4.4476 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1379 3.0643 -1.2861 C.3 1 LIG1 -0.0358 2 C -0.1576 2.5577 -0.6497 C.3 1 LIG1 -0.0358 3 C 0.2895 1.3620 0.2097 C.3 1 LIG1 0.0138 4 C 2.2213 2.1181 -0.7361 C.3 1 LIG1 0.0138 5 C 2.4475 0.8599 -1.6125 C.3 1 LIG1 0.0000 6 C 0.2797 0.0159 -0.5574 C.3 1 LIG1 0.0000 7 C 1.1607 0.0310 -1.8332 C.3 1 LIG1 0.1059 8 N 1.6868 1.6427 0.5401 N.3 1 LIG1 -0.2992 9 H 1.4522 -0.9898 -2.0854 H 1 LIG1 0.0735 10 C 1.8192 2.6345 1.6038 C.3 1 LIG1 -0.0122 11 O 0.4505 0.5779 -2.9390 O.3 1 LIG1 -0.4608 12 C -0.3668 -0.1842 -3.6912 C.2 1 LIG1 0.3171 13 O -0.5661 -1.3905 -3.5373 O.2 1 LIG1 -0.2501 14 C -1.0667 0.6340 -4.7873 C.3 1 LIG1 0.1044 15 C -1.8818 -0.2422 -5.7642 C.3 1 LIG1 0.0612 16 O -2.1831 0.4887 -6.9352 O.3 1 LIG1 -0.3939 17 C -1.8982 1.7535 -4.1678 C.ar 1 LIG1 -0.0315 18 C -3.7716 2.5105 -2.7871 C.ar 1 LIG1 -0.0615 19 C -3.0296 1.4655 -3.3707 C.ar 1 LIG1 -0.0577 20 C -3.3884 3.8491 -2.9961 C.ar 1 LIG1 -0.0617 21 C -2.2635 4.1423 -3.7903 C.ar 1 LIG1 -0.0615 22 C -1.5215 3.0979 -4.3749 C.ar 1 LIG1 -0.0577 23 H 1.0993 3.0659 -2.3757 H 1 LIG1 0.0281 24 H 1.3316 4.0905 -0.9720 H 1 LIG1 0.0281 25 H -0.5977 3.3357 -0.0251 H 1 LIG1 0.0281 26 H -0.9087 2.2783 -1.3877 H 1 LIG1 0.0281 27 H -0.3193 1.2674 1.1099 H 1 LIG1 0.0464 28 H 3.1716 2.6359 -0.5989 H 1 LIG1 0.0464 29 H 2.8882 1.1361 -2.5710 H 1 LIG1 0.0316 30 H 3.1873 0.2283 -1.1188 H 1 LIG1 0.0316 31 H 0.6549 -0.7597 0.1115 H 1 LIG1 0.0316 32 H -0.7429 -0.2758 -0.7983 H 1 LIG1 0.0316 33 H 2.8730 2.8369 1.7973 H 1 LIG1 0.0391 34 H 1.3331 3.5807 1.3665 H 1 LIG1 0.0391 35 H 1.3815 2.2536 2.5269 H 1 LIG1 0.0391 36 H -0.2618 1.0971 -5.3593 H 1 LIG1 0.0485 37 H -1.3073 -1.1175 -6.0706 H 1 LIG1 0.0568 38 H -2.8029 -0.6078 -5.3095 H 1 LIG1 0.0568 39 H -2.6811 -0.0650 -7.5172 H 1 LIG1 0.2094 40 H -4.6334 2.2848 -2.1765 H 1 LIG1 0.0618 41 H -3.3273 0.4420 -3.1964 H 1 LIG1 0.0621 42 H -3.9567 4.6503 -2.5471 H 1 LIG1 0.0618 43 H -1.9683 5.1688 -3.9501 H 1 LIG1 0.0618 44 H -0.6571 3.3327 -4.9785 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE ATROPINE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.0769 0.5589 -0.2647 C.3 1 LIG1 -0.0358 2 C 2.1594 -0.2042 0.6938 C.3 1 LIG1 -0.0358 3 C 0.9532 0.7330 0.8880 C.3 1 LIG1 0.0138 4 C 2.3239 1.8731 -0.5419 C.3 1 LIG1 0.0138 5 C 1.3635 1.7659 -1.7509 C.3 1 LIG1 0.0000 6 C -0.1599 0.4999 -0.1624 C.3 1 LIG1 0.0000 7 C 0.3955 0.5709 -1.5997 C.3 1 LIG1 0.1059 8 N 1.4837 2.0748 0.6399 N.3 1 LIG1 -0.2992 9 H 0.9436 -0.3536 -1.7872 H 1 LIG1 0.0735 10 C 2.2392 2.5932 1.7771 C.3 1 LIG1 -0.0122 11 O -0.6852 0.6766 -2.5166 O.3 1 LIG1 -0.4608 12 C -0.5736 0.1957 -3.7715 C.2 1 LIG1 0.3171 13 O 0.4143 -0.3717 -4.2386 O.2 1 LIG1 -0.2501 14 C -1.8265 0.4346 -4.6238 C.3 1 LIG1 0.1044 15 C -3.0859 -0.1762 -3.9712 C.3 1 LIG1 0.0612 16 O -4.1198 -0.3052 -4.9255 O.3 1 LIG1 -0.3939 17 C -1.9811 1.9109 -4.9820 C.ar 1 LIG1 -0.0315 18 C -2.5061 4.2248 -4.3752 C.ar 1 LIG1 -0.0615 19 C -2.3735 2.8690 -4.0184 C.ar 1 LIG1 -0.0577 20 C -2.2492 4.6343 -5.6973 C.ar 1 LIG1 -0.0617 21 C -1.8588 3.6866 -6.6622 C.ar 1 LIG1 -0.0615 22 C -1.7253 2.3306 -6.3054 C.ar 1 LIG1 -0.0577 23 H 4.0362 0.7601 0.2135 H 1 LIG1 0.0281 24 H 3.2819 0.0005 -1.1788 H 1 LIG1 0.0281 25 H 1.8661 -1.1791 0.3029 H 1 LIG1 0.0281 26 H 2.6678 -0.3763 1.6432 H 1 LIG1 0.0281 27 H 0.5317 0.6499 1.8907 H 1 LIG1 0.0464 28 H 3.0081 2.7093 -0.6925 H 1 LIG1 0.0464 29 H 0.7948 2.6931 -1.8383 H 1 LIG1 0.0316 30 H 1.9320 1.6683 -2.6762 H 1 LIG1 0.0316 31 H -0.6384 -0.4662 0.0003 H 1 LIG1 0.0316 32 H -0.9382 1.2529 -0.0287 H 1 LIG1 0.0316 33 H 2.6401 3.5794 1.5415 H 1 LIG1 0.0391 34 H 1.5852 2.7010 2.6428 H 1 LIG1 0.0391 35 H 3.0721 1.9507 2.0625 H 1 LIG1 0.0391 36 H -1.6512 -0.1070 -5.5542 H 1 LIG1 0.0485 37 H -2.8706 -1.1738 -3.5856 H 1 LIG1 0.0568 38 H -3.4398 0.4169 -3.1279 H 1 LIG1 0.0568 39 H -3.8204 -0.8666 -5.6243 H 1 LIG1 0.2094 40 H -2.8047 4.9510 -3.6336 H 1 LIG1 0.0618 41 H -2.5708 2.5724 -2.9989 H 1 LIG1 0.0621 42 H -2.3512 5.6741 -5.9709 H 1 LIG1 0.0618 43 H -1.6611 3.9995 -7.6769 H 1 LIG1 0.0618 44 H -1.4240 1.6128 -7.0543 H 1 LIG1 0.0621 @BOND 1 1 2 1 2 1 4 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 6 1 9 3 8 1 10 3 27 1 11 4 5 1 12 4 8 1 13 4 28 1 14 5 7 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 31 1 19 6 32 1 20 7 9 1 21 7 11 1 22 8 10 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 12 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 17 19 ar 37 17 22 ar 38 18 19 ar 39 18 20 ar 40 18 40 1 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 1 @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -2.3014 0.9298 -4.5186 I 1 LIG1 -0.0367 2 O4* 0.0635 1.6835 0.3597 O.3 1 LIG1 -0.3483 3 O3* 3.4423 0.7135 -0.2556 O.3 1 LIG1 -0.3890 4 O5* 1.3091 4.4519 -0.0817 O.3 1 LIG1 -0.3924 5 O -1.5297 -2.0839 0.8461 O.2 1 LIG1 -0.2464 6 O -3.6005 -1.8724 -3.2034 O.2 1 LIG1 -0.2666 7 N -1.0101 -0.2566 -0.4884 N.ar 1 LIG1 -0.2730 8 N -2.5584 -1.9526 -1.1788 N.ar 1 LIG1 -0.2740 9 C3* 2.0437 0.7724 -0.4480 C.3 1 LIG1 0.0876 10 C1* -0.0514 0.3016 0.5402 C.3 1 LIG1 0.1422 11 C2* 1.3413 -0.3053 0.3518 C.3 1 LIG1 0.0214 12 C4* 1.4257 2.0459 0.1341 C.3 1 LIG1 0.1100 13 C5* 1.5074 3.2575 -0.8080 C.3 1 LIG1 0.0729 14 C -1.6871 -1.4636 -0.2043 C.ar 1 LIG1 0.3314 15 C -1.2169 0.3661 -1.7127 C.ar 1 LIG1 0.0302 16 C -2.0627 -0.1243 -2.6479 C.ar 1 LIG1 0.0939 17 C -2.8100 -1.3558 -2.4168 C.ar 1 LIG1 0.2671 18 H3* 1.8034 0.6730 -1.5076 H 1 LIG1 0.0621 19 H1* -0.4917 0.1018 1.5189 H 1 LIG1 0.0840 20 H2*1 1.3111 -1.2783 -0.1402 H 1 LIG1 0.0335 21 H2*2 1.7970 -0.4220 1.3364 H 1 LIG1 0.0335 22 H4* 1.8917 2.2654 1.0971 H 1 LIG1 0.0646 23 H5*1 2.4980 3.3118 -1.2605 H 1 LIG1 0.0584 24 H5*2 0.7850 3.1828 -1.6208 H 1 LIG1 0.0584 25 H3* 3.7598 -0.1105 -0.5928 H 1 LIG1 0.2099 26 H -0.6879 1.2762 -1.9495 H 1 LIG1 0.0823 27 H -3.0449 -2.8126 -0.9736 H 1 LIG1 0.1735 28 H5* 1.3792 5.1826 -0.6769 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -2.2520 1.0460 -4.4646 I 1 LIG1 -0.0367 2 O4* 0.0408 1.7402 0.4271 O.3 1 LIG1 -0.3483 3 O3* 2.0842 0.4942 -1.4660 O.3 1 LIG1 -0.3890 4 O5* 1.4264 4.4546 -0.0252 O.3 1 LIG1 -0.3924 5 O -1.4664 -2.1021 0.8198 O.2 1 LIG1 -0.2464 6 O -3.3744 -1.8989 -3.3099 O.2 1 LIG1 -0.2666 7 N -1.0090 -0.2074 -0.4388 N.ar 1 LIG1 -0.2730 8 N -2.4119 -1.9776 -1.2464 N.ar 1 LIG1 -0.2740 9 C3* 2.0998 0.7318 -0.0704 C.3 1 LIG1 0.0876 10 C1* -0.1422 0.3737 0.6586 C.3 1 LIG1 0.1422 11 C2* 1.2444 -0.2851 0.6584 C.3 1 LIG1 0.0214 12 C4* 1.4268 2.0572 0.3088 C.3 1 LIG1 0.1100 13 C5* 1.6578 3.2209 -0.6718 C.3 1 LIG1 0.0729 14 C -1.6175 -1.4636 -0.2206 C.ar 1 LIG1 0.3314 15 C -1.2236 0.4502 -1.6445 C.ar 1 LIG1 0.0302 16 C -1.9962 -0.0643 -2.6290 C.ar 1 LIG1 0.0939 17 C -2.6566 -1.3557 -2.4731 C.ar 1 LIG1 0.2671 18 H3* 3.1369 0.7011 0.2652 H 1 LIG1 0.0621 19 H1* -0.6995 0.2301 1.5866 H 1 LIG1 0.0840 20 H2*1 1.2441 -1.2798 0.2104 H 1 LIG1 0.0335 21 H2*2 1.5747 -0.3749 1.6940 H 1 LIG1 0.0335 22 H4* 1.7857 2.3329 1.3023 H 1 LIG1 0.0646 23 H5*1 2.6934 3.2224 -1.0133 H 1 LIG1 0.0584 24 H5*2 1.0248 3.1313 -1.5549 H 1 LIG1 0.0584 25 H3* 1.1843 0.4416 -1.7503 H 1 LIG1 0.2099 26 H -0.7643 1.4091 -1.8295 H 1 LIG1 0.0823 27 H -2.8456 -2.8752 -1.0892 H 1 LIG1 0.1735 28 H5* 1.5813 5.1529 -0.6430 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -3.4714 1.1480 -3.8927 I 1 LIG1 -0.0367 2 O4* 1.2396 0.8647 -1.1608 O.3 1 LIG1 -0.3483 3 O3* 0.7734 2.2753 2.0643 O.3 1 LIG1 -0.3890 4 O5* 1.5142 3.8303 -1.8853 O.3 1 LIG1 -0.3924 5 O -0.6139 -2.6420 0.0979 O.2 1 LIG1 -0.2464 6 O -4.2309 -1.8303 -2.5467 O.2 1 LIG1 -0.2666 7 N -0.6085 -0.6411 -1.0753 N.ar 1 LIG1 -0.2730 8 N -2.4125 -2.2148 -1.2294 N.ar 1 LIG1 -0.2740 9 C3* 1.3152 1.4620 1.0435 C.3 1 LIG1 0.0876 10 C1* 0.7412 -0.2619 -0.5004 C.3 1 LIG1 0.1422 11 C2* 0.6128 0.1179 0.9851 C.3 1 LIG1 0.0214 12 C4* 1.0497 2.0222 -0.3530 C.3 1 LIG1 0.1100 13 C5* 2.0313 3.1248 -0.7767 C.3 1 LIG1 0.0729 14 C -1.1721 -1.8767 -0.6869 C.ar 1 LIG1 0.3314 15 C -1.2939 0.1630 -1.9794 C.ar 1 LIG1 0.0302 16 C -2.4960 -0.1819 -2.4965 C.ar 1 LIG1 0.0939 17 C -3.1432 -1.4372 -2.1309 C.ar 1 LIG1 0.2671 18 H3* 2.3854 1.3197 1.2015 H 1 LIG1 0.0621 19 H1* 1.3965 -1.1140 -0.6920 H 1 LIG1 0.0840 20 H2*1 1.0702 -0.6370 1.6252 H 1 LIG1 0.0335 21 H2*2 -0.4412 0.2162 1.2521 H 1 LIG1 0.0335 22 H4* 0.0149 2.3640 -0.4229 H 1 LIG1 0.0646 23 H5*1 2.1632 3.8407 0.0352 H 1 LIG1 0.0584 24 H5*2 3.0139 2.7138 -1.0102 H 1 LIG1 0.0584 25 H3* 0.9273 1.8575 2.8981 H 1 LIG1 0.2099 26 H -0.8756 1.1044 -2.3016 H 1 LIG1 0.0823 27 H -2.8153 -3.0963 -0.9479 H 1 LIG1 0.1735 28 H5* 2.1258 4.5110 -2.1217 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -3.4588 1.1159 -3.9643 I 1 LIG1 -0.0367 2 O4* 1.1801 0.9005 -1.1096 O.3 1 LIG1 -0.3483 3 O3* 2.5306 1.5046 1.4306 O.3 1 LIG1 -0.3890 4 O5* 1.2172 3.9040 -1.8443 O.3 1 LIG1 -0.3924 5 O -0.7250 -2.5655 0.2094 O.2 1 LIG1 -0.2464 6 O -4.3065 -1.7759 -2.4886 O.2 1 LIG1 -0.2666 7 N -0.6735 -0.6032 -1.0272 N.ar 1 LIG1 -0.2730 8 N -2.5068 -2.1475 -1.1424 N.ar 1 LIG1 -0.2740 9 C3* 1.1539 1.5274 1.1008 C.3 1 LIG1 0.0876 10 C1* 0.6864 -0.2362 -0.4641 C.3 1 LIG1 0.1422 11 C2* 0.5907 0.1169 1.0339 C.3 1 LIG1 0.0214 12 C4* 0.9190 2.0544 -0.3178 C.3 1 LIG1 0.1100 13 C5* 1.8011 3.2407 -0.7428 C.3 1 LIG1 0.0729 14 C -1.2637 -1.8149 -0.6028 C.ar 1 LIG1 0.3314 15 C -1.3290 0.1719 -1.9782 C.ar 1 LIG1 0.0302 16 C -2.5331 -0.1684 -2.4936 C.ar 1 LIG1 0.0939 17 C -3.2130 -1.3911 -2.0805 C.ar 1 LIG1 0.2671 18 H3* 0.6352 2.1333 1.8445 H 1 LIG1 0.0621 19 H1* 1.3300 -1.0907 -0.6819 H 1 LIG1 0.0840 20 H2*1 1.1390 -0.6034 1.6424 H 1 LIG1 0.0335 21 H2*2 -0.4523 0.1160 1.3539 H 1 LIG1 0.0335 22 H4* -0.1354 2.3233 -0.4068 H 1 LIG1 0.0646 23 H5*1 1.8769 3.9619 0.0716 H 1 LIG1 0.0584 24 H5*2 2.8133 2.9176 -0.9881 H 1 LIG1 0.0584 25 H3* 2.9895 1.0016 0.7749 H 1 LIG1 0.2099 26 H -0.8839 1.0851 -2.3430 H 1 LIG1 0.0823 27 H -2.9296 -3.0096 -0.8319 H 1 LIG1 0.1735 28 H5* 1.7704 4.6310 -2.0865 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -2.8260 -0.1528 -4.7059 I 1 LIG1 -0.0367 2 O4* -0.2314 2.0076 -0.4029 O.3 1 LIG1 -0.3483 3 O3* 3.1420 0.8658 -0.9263 O.3 1 LIG1 -0.3890 4 O5* 2.1657 3.1553 0.8943 O.3 1 LIG1 -0.3924 5 O -1.4593 -1.6345 1.1583 O.2 1 LIG1 -0.2464 6 O -3.6696 -2.6905 -2.6792 O.2 1 LIG1 -0.2666 7 N -1.2145 -0.1572 -0.6148 N.ar 1 LIG1 -0.2730 8 N -2.5570 -2.1399 -0.7690 N.ar 1 LIG1 -0.2740 9 C3* 1.7305 0.8086 -0.9911 C.3 1 LIG1 0.0876 10 C1* -0.3087 0.7465 0.1995 C.3 1 LIG1 0.1422 11 C2* 1.1154 0.1801 0.2424 C.3 1 LIG1 0.0214 12 C4* 1.0261 2.1747 -1.0612 C.3 1 LIG1 0.1100 13 C5* 1.7432 3.3910 -0.4344 C.3 1 LIG1 0.0729 14 C -1.7249 -1.3236 -0.0019 C.ar 1 LIG1 0.3314 15 C -1.5574 0.1203 -1.9333 C.ar 1 LIG1 0.0302 16 C -2.3652 -0.6838 -2.6628 C.ar 1 LIG1 0.0939 17 C -2.9291 -1.9031 -2.0944 C.ar 1 LIG1 0.2671 18 H3* 1.4493 0.2176 -1.8640 H 1 LIG1 0.0621 19 H1* -0.7819 0.8371 1.1791 H 1 LIG1 0.0840 20 H2*1 1.1339 -0.9101 0.2414 H 1 LIG1 0.0335 21 H2*2 1.6004 0.5360 1.1519 H 1 LIG1 0.0335 22 H4* 0.8295 2.4158 -2.1064 H 1 LIG1 0.0646 23 H5*1 2.6227 3.6442 -1.0270 H 1 LIG1 0.0584 24 H5*2 1.0907 4.2643 -0.4519 H 1 LIG1 0.0584 25 H3* 3.4768 -0.0146 -0.8504 H 1 LIG1 0.2099 26 H -1.1761 1.0045 -2.4199 H 1 LIG1 0.0823 27 H -2.9202 -2.9725 -0.3292 H 1 LIG1 0.1735 28 H5* 2.6253 3.9206 1.2043 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -2.9455 0.2558 -4.5569 I 1 LIG1 -0.0367 2 O4* -0.2248 2.0447 -0.1726 O.3 1 LIG1 -0.3483 3 O3* 1.8190 0.0290 -1.7275 O.3 1 LIG1 -0.3890 4 O5* 2.2294 3.4270 0.8088 O.3 1 LIG1 -0.3924 5 O -1.2430 -1.8208 1.0301 O.2 1 LIG1 -0.2464 6 O -3.3774 -2.6332 -2.9064 O.2 1 LIG1 -0.2666 7 N -1.1613 -0.1262 -0.5549 N.ar 1 LIG1 -0.2730 8 N -2.2940 -2.2065 -0.9485 N.ar 1 LIG1 -0.2740 9 C3* 1.8221 0.8881 -0.6031 C.3 1 LIG1 0.0876 10 C1* -0.3549 0.7668 0.3745 C.3 1 LIG1 0.1422 11 C2* 1.0777 0.2446 0.5534 C.3 1 LIG1 0.0214 12 C4* 1.0053 2.1605 -0.8915 C.3 1 LIG1 0.1100 13 C5* 1.6837 3.4848 -0.4942 C.3 1 LIG1 0.0729 14 C -1.5434 -1.4048 -0.0878 C.ar 1 LIG1 0.3314 15 C -1.5972 0.2899 -1.8089 C.ar 1 LIG1 0.0302 16 C -2.3303 -0.4992 -2.6281 C.ar 1 LIG1 0.0939 17 C -2.7230 -1.8452 -2.2273 C.ar 1 LIG1 0.2671 18 H3* 2.8603 1.1008 -0.3461 H 1 LIG1 0.0621 19 H1* -0.9332 0.8078 1.2995 H 1 LIG1 0.0840 20 H2*1 1.1456 -0.8429 0.5840 H 1 LIG1 0.0335 21 H2*2 1.4578 0.6355 1.4979 H 1 LIG1 0.0335 22 H4* 0.7676 2.2213 -1.9544 H 1 LIG1 0.0646 23 H5*1 2.4965 3.7028 -1.1875 H 1 LIG1 0.0584 24 H5*2 0.9776 4.3130 -0.5601 H 1 LIG1 0.0584 25 H3* 0.9240 -0.2092 -1.9181 H 1 LIG1 0.2099 26 H -1.3636 1.2787 -2.1704 H 1 LIG1 0.0823 27 H -2.5552 -3.1228 -0.6158 H 1 LIG1 0.1735 28 H5* 2.6281 4.2611 1.0061 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -2.9209 1.3662 -4.1367 I 1 LIG1 -0.0367 2 O4* 1.5560 0.3687 -1.1508 O.3 1 LIG1 -0.3483 3 O3* 1.8410 2.4575 1.7688 O.3 1 LIG1 -0.3890 4 O5* 0.6096 3.2042 -0.9283 O.3 1 LIG1 -0.3924 5 O -1.0469 -2.4096 0.4129 O.2 1 LIG1 -0.2464 6 O -4.2278 -1.3578 -2.6724 O.2 1 LIG1 -0.2666 7 N -0.6086 -0.5818 -0.9479 N.ar 1 LIG1 -0.2730 8 N -2.6195 -1.8704 -1.1419 N.ar 1 LIG1 -0.2740 9 C3* 1.8721 1.2539 1.0269 C.3 1 LIG1 0.0876 10 C1* 0.7124 -0.3146 -0.2698 C.3 1 LIG1 0.1422 11 C2* 0.5213 0.5742 0.9588 C.3 1 LIG1 0.0214 12 C4* 2.2444 1.4109 -0.4585 C.3 1 LIG1 0.1100 13 C5* 1.9339 2.7594 -1.1469 C.3 1 LIG1 0.0729 14 C -1.3960 -1.6652 -0.5021 C.ar 1 LIG1 0.3314 15 C -1.0861 0.2365 -1.9630 C.ar 1 LIG1 0.0302 16 C -2.2771 0.0258 -2.5693 C.ar 1 LIG1 0.0939 17 C -3.1363 -1.0865 -2.1770 C.ar 1 LIG1 0.2671 18 H3* 2.5821 0.5742 1.5008 H 1 LIG1 0.0621 19 H1* 1.1661 -1.2820 -0.0441 H 1 LIG1 0.0840 20 H2*1 0.2725 -0.0150 1.8418 H 1 LIG1 0.0335 21 H2*2 -0.2765 1.2941 0.7698 H 1 LIG1 0.0335 22 H4* 3.3136 1.2271 -0.5707 H 1 LIG1 0.0646 23 H5*1 2.6086 3.5264 -0.7657 H 1 LIG1 0.0584 24 H5*2 2.1149 2.6871 -2.2196 H 1 LIG1 0.0584 25 H3* 1.5637 2.2623 2.6509 H 1 LIG1 0.2099 26 H -0.5004 1.0811 -2.2923 H 1 LIG1 0.0823 27 H -3.1809 -2.6477 -0.8271 H 1 LIG1 0.1735 28 H5* 0.5068 4.0531 -1.3305 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE IDOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I -3.7885 1.6613 -3.1392 I 1 LIG1 -0.0367 2 O4* 1.3208 0.6581 -1.2097 O.3 1 LIG1 -0.3483 3 O3* 2.6602 1.0048 1.7651 O.3 1 LIG1 -0.3890 4 O5* 0.7130 3.5761 -1.0061 O.3 1 LIG1 -0.3924 5 O -0.4668 -2.7524 -0.3149 O.2 1 LIG1 -0.2464 6 O -4.1981 -1.6390 -2.6715 O.2 1 LIG1 -0.2666 7 N -0.6906 -0.5145 -0.9081 N.ar 1 LIG1 -0.2730 8 N -2.3201 -2.1700 -1.4952 N.ar 1 LIG1 -0.2740 9 C3* 1.6684 1.6115 0.9578 C.3 1 LIG1 0.0876 10 C1* 0.6199 -0.1059 -0.2827 C.3 1 LIG1 0.1422 11 C2* 0.4045 0.7694 0.9501 C.3 1 LIG1 0.0214 12 C4* 2.1097 1.6254 -0.5205 C.3 1 LIG1 0.1100 13 C5* 1.9733 2.9796 -1.2408 C.3 1 LIG1 0.0729 14 C -1.1094 -1.8634 -0.8710 C.ar 1 LIG1 0.3314 15 C -1.4772 0.4260 -1.5579 C.ar 1 LIG1 0.0302 16 C -2.6480 0.1110 -2.1579 C.ar 1 LIG1 0.0939 17 C -3.1492 -1.2592 -2.1557 C.ar 1 LIG1 0.2671 18 H3* 1.4799 2.6104 1.3529 H 1 LIG1 0.0621 19 H1* 1.2046 -1.0013 -0.0666 H 1 LIG1 0.0840 20 H2*1 0.2480 0.1685 1.8467 H 1 LIG1 0.0335 21 H2*2 -0.4642 1.4113 0.8004 H 1 LIG1 0.0335 22 H4* 3.1494 1.3043 -0.6042 H 1 LIG1 0.0646 23 H5*1 2.7402 3.6656 -0.8801 H 1 LIG1 0.0584 24 H5*2 2.1294 2.8618 -2.3135 H 1 LIG1 0.0584 25 H3* 2.8529 0.1461 1.4210 H 1 LIG1 0.2099 26 H -1.1467 1.4542 -1.5905 H 1 LIG1 0.0823 27 H -2.6228 -3.1323 -1.4667 H 1 LIG1 0.1735 28 H5* 0.6797 4.4011 -1.4663 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE PENTAZOCINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2246 1.3420 -1.1620 O.3 1 LIG1 -0.5068 2 N -1.1145 -4.9899 1.7454 N.3 1 LIG1 -0.2952 3 C -0.1196 -2.2768 2.2452 C.3 1 LIG1 -0.0015 4 C 0.7173 -3.5610 2.5006 C.3 1 LIG1 -0.0185 5 C 0.2941 -4.6394 1.4811 C.3 1 LIG1 0.0181 6 C -1.5981 -2.6768 2.4595 C.3 1 LIG1 -0.0304 7 C 0.5924 -4.1811 0.0295 C.3 1 LIG1 -0.0114 8 C 0.0524 -1.7830 0.7959 C.ar 1 LIG1 -0.0344 9 C -2.0332 -3.8591 1.5717 C.3 1 LIG1 0.0003 10 C 0.3722 -2.6977 -0.2440 C.ar 1 LIG1 -0.0419 11 C 0.2474 -1.1943 3.2890 C.3 1 LIG1 -0.0552 12 C 2.2461 -3.3427 2.5022 C.3 1 LIG1 -0.0602 13 C -1.5455 -6.1875 1.0227 C.3 1 LIG1 0.0176 14 C -0.1550 -0.4222 0.4626 C.ar 1 LIG1 -0.0162 15 C 0.5027 -2.2412 -1.5721 C.ar 1 LIG1 -0.0548 16 C -0.0243 0.0253 -0.8654 C.ar 1 LIG1 0.1172 17 C 0.3082 -0.8844 -1.8844 C.ar 1 LIG1 -0.0199 18 C -2.8897 -6.7025 1.5145 C.2 1 LIG1 -0.0713 19 C -3.9266 -7.1375 0.7698 C.2 1 LIG1 -0.0784 20 C -3.9400 -7.2027 -0.7486 C.3 1 LIG1 -0.0440 21 C -5.2140 -7.6069 1.4194 C.3 1 LIG1 -0.0440 22 H 0.4757 -3.9367 3.4970 H 1 LIG1 0.0322 23 H 0.8712 -5.5445 1.6752 H 1 LIG1 0.0469 24 H -1.7576 -2.9493 3.5040 H 1 LIG1 0.0286 25 H -2.2512 -1.8241 2.2701 H 1 LIG1 0.0286 26 H 1.6453 -4.3755 -0.1765 H 1 LIG1 0.0328 27 H 0.0473 -4.7687 -0.7072 H 1 LIG1 0.0328 28 H -2.0769 -3.5658 0.5226 H 1 LIG1 0.0427 29 H -3.0469 -4.1453 1.8515 H 1 LIG1 0.0427 30 H 0.2401 -1.6047 4.2994 H 1 LIG1 0.0238 31 H 1.2394 -0.7789 3.1102 H 1 LIG1 0.0238 32 H -0.4603 -0.3656 3.2890 H 1 LIG1 0.0238 33 H 2.7730 -4.2916 2.6038 H 1 LIG1 0.0233 34 H 2.5968 -2.8679 1.5860 H 1 LIG1 0.0233 35 H 2.5598 -2.7169 3.3373 H 1 LIG1 0.0233 36 H -1.5789 -5.9828 -0.0438 H 1 LIG1 0.0470 37 H -0.8137 -6.9807 1.1786 H 1 LIG1 0.0470 38 H -0.4252 0.3002 1.2167 H 1 LIG1 0.0657 39 H 0.7527 -2.9367 -2.3599 H 1 LIG1 0.0622 40 H 0.4102 -0.5488 -2.9060 H 1 LIG1 0.0654 41 H -2.9924 -6.7171 2.5901 H 1 LIG1 0.0584 42 H -0.1138 1.5374 -2.0797 H 1 LIG1 0.2921 43 H -4.2373 -8.2002 -1.0733 H 1 LIG1 0.0274 44 H -4.6637 -6.4905 -1.1455 H 1 LIG1 0.0274 45 H -2.9751 -6.9923 -1.2041 H 1 LIG1 0.0274 46 H -5.4138 -8.6460 1.1565 H 1 LIG1 0.0274 47 H -5.1669 -7.5365 2.5066 H 1 LIG1 0.0274 48 H -6.0523 -6.9994 1.0776 H 1 LIG1 0.0274 @BOND 1 1 16 1 2 1 42 1 3 2 5 1 4 2 9 1 5 2 13 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 11 1 10 4 12 1 11 4 22 1 12 4 5 1 13 5 7 1 14 5 23 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 10 ar 22 8 14 ar 23 9 28 1 24 9 29 1 25 10 15 ar 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 16 ar 36 14 38 1 37 15 17 ar 38 15 39 1 39 16 17 ar 40 17 40 1 41 18 19 2 42 18 41 1 43 19 20 1 44 19 21 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 @MOLECULE PENTAZOCINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5445 1.4321 -1.3144 O.3 1 LIG1 -0.5068 2 N -0.8995 -4.9187 1.5699 N.3 1 LIG1 -0.2952 3 C 0.0893 -2.2033 2.0277 C.3 1 LIG1 -0.0015 4 C 1.0022 -3.4620 2.1339 C.3 1 LIG1 -0.0185 5 C 0.4726 -4.5438 1.1720 C.3 1 LIG1 0.0181 6 C -1.3489 -2.6313 2.3963 C.3 1 LIG1 -0.0304 7 C 0.6258 -4.0573 -0.2885 C.3 1 LIG1 -0.0114 8 C 0.0832 -1.6904 0.5701 C.ar 1 LIG1 -0.0344 9 C -1.8525 -3.8034 1.5311 C.3 1 LIG1 0.0003 10 C 0.3263 -2.5808 -0.5125 C.ar 1 LIG1 -0.0419 11 C 0.5763 -1.1105 3.0127 C.3 1 LIG1 -0.0552 12 C 1.2361 -4.0377 3.5498 C.3 1 LIG1 -0.0602 13 C -1.3858 -6.1048 0.8639 C.3 1 LIG1 0.0176 14 C -0.2221 -0.3386 0.2723 C.ar 1 LIG1 -0.0162 15 C 0.2955 -2.1092 -1.8414 C.ar 1 LIG1 -0.0548 16 C -0.2530 0.1243 -1.0566 C.ar 1 LIG1 0.1172 17 C 0.0109 -0.7607 -2.1159 C.ar 1 LIG1 -0.0199 18 C -2.6617 -6.6583 1.4799 C.2 1 LIG1 -0.0713 19 C -3.7647 -7.0926 0.8369 C.2 1 LIG1 -0.0784 20 C -3.9382 -7.1170 -0.6729 C.3 1 LIG1 -0.0440 21 C -4.9682 -7.6037 1.6050 C.3 1 LIG1 -0.0440 22 H 1.9941 -3.1733 1.7811 H 1 LIG1 0.0322 23 H 1.0844 -5.4401 1.2832 H 1 LIG1 0.0469 24 H -1.4018 -2.9158 3.4472 H 1 LIG1 0.0286 25 H -2.0301 -1.7865 2.2875 H 1 LIG1 0.0286 26 H 1.6657 -4.2029 -0.5832 H 1 LIG1 0.0328 27 H 0.0436 -4.6583 -0.9851 H 1 LIG1 0.0328 28 H -2.0165 -3.4866 0.5009 H 1 LIG1 0.0427 29 H -2.8239 -4.1187 1.9114 H 1 LIG1 0.0427 30 H 0.6011 -1.4684 4.0408 H 1 LIG1 0.0238 31 H 1.5790 -0.7654 2.7583 H 1 LIG1 0.0238 32 H -0.0826 -0.2441 3.0354 H 1 LIG1 0.0238 33 H 1.8417 -4.9428 3.4989 H 1 LIG1 0.0233 34 H 1.7776 -3.3421 4.1896 H 1 LIG1 0.0233 35 H 0.3057 -4.3033 4.0505 H 1 LIG1 0.0233 36 H -1.5350 -5.8712 -0.1868 H 1 LIG1 0.0470 37 H -0.6290 -6.8879 0.9187 H 1 LIG1 0.0470 38 H -0.4492 0.3698 1.0524 H 1 LIG1 0.0657 39 H 0.4880 -2.7876 -2.6597 H 1 LIG1 0.0622 40 H -0.0114 -0.4135 -3.1385 H 1 LIG1 0.0654 41 H -2.6492 -6.7037 2.5596 H 1 LIG1 0.0584 42 H -0.5406 1.6392 -2.2362 H 1 LIG1 0.2921 43 H -4.2519 -8.1109 -0.9931 H 1 LIG1 0.0274 44 H -4.7115 -6.4085 -0.9704 H 1 LIG1 0.0274 45 H -3.0306 -6.8756 -1.2214 H 1 LIG1 0.0274 46 H -5.1781 -8.6389 1.3349 H 1 LIG1 0.0274 47 H -4.8070 -7.5619 2.6827 H 1 LIG1 0.0274 48 H -5.8477 -7.0033 1.3715 H 1 LIG1 0.0274 @BOND 1 1 16 1 2 1 42 1 3 2 5 1 4 2 9 1 5 2 13 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 11 1 10 4 12 1 11 4 22 1 12 4 5 1 13 5 7 1 14 5 23 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 10 ar 22 8 14 ar 23 9 28 1 24 9 29 1 25 10 15 ar 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 16 ar 36 14 38 1 37 15 17 ar 38 15 39 1 39 16 17 ar 40 17 40 1 41 18 19 2 42 18 41 1 43 19 20 1 44 19 21 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 @MOLECULE PENTAZOCINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 4.9235 -9.6181 -4.3331 O.3 1 LIG1 -0.5068 2 N 3.5993 -2.7477 -3.7157 N.3 1 LIG1 -0.2952 3 C 3.5827 -5.2987 -2.2691 C.3 1 LIG1 -0.0015 4 C 2.3586 -4.3444 -2.3453 C.3 1 LIG1 -0.0185 5 C 2.3945 -3.5990 -3.6960 C.3 1 LIG1 0.0181 6 C 4.8367 -4.3980 -2.3595 C.3 1 LIG1 -0.0304 7 C 2.2752 -4.5906 -4.8829 C.3 1 LIG1 -0.0114 8 C 3.5943 -6.2804 -3.4565 C.ar 1 LIG1 -0.0344 9 C 4.8481 -3.5122 -3.6207 C.3 1 LIG1 0.0003 10 C 2.9870 -5.9250 -4.6915 C.ar 1 LIG1 -0.0419 11 C 3.6009 -6.0216 -0.9005 C.3 1 LIG1 -0.0552 12 C 0.9947 -5.0276 -2.1041 C.3 1 LIG1 -0.0602 13 C 3.6010 -1.7939 -4.8259 C.3 1 LIG1 0.0176 14 C 4.2527 -7.5305 -3.3591 C.ar 1 LIG1 -0.0162 15 C 3.0244 -6.8195 -5.7813 C.ar 1 LIG1 -0.0548 16 C 4.2868 -8.4172 -4.4517 C.ar 1 LIG1 0.1172 17 C 3.6692 -8.0632 -5.6640 C.ar 1 LIG1 -0.0199 18 C 4.6885 -0.7408 -4.6770 C.2 1 LIG1 -0.0713 19 C 5.5191 -0.2749 -5.6319 C.2 1 LIG1 -0.0784 20 C 5.5156 -0.7260 -7.0834 C.3 1 LIG1 -0.0440 21 C 6.5681 0.7728 -5.3136 C.3 1 LIG1 -0.0440 22 H 2.4544 -3.5979 -1.5543 H 1 LIG1 0.0322 23 H 1.5436 -2.9177 -3.7379 H 1 LIG1 0.0469 24 H 5.7413 -5.0070 -2.3384 H 1 LIG1 0.0286 25 H 4.8902 -3.7528 -1.4811 H 1 LIG1 0.0286 26 H 1.2196 -4.8260 -5.0216 H 1 LIG1 0.0328 27 H 2.5913 -4.1447 -5.8243 H 1 LIG1 0.0328 28 H 5.7033 -2.8393 -3.5614 H 1 LIG1 0.0427 29 H 4.9929 -4.1122 -4.5193 H 1 LIG1 0.0427 30 H 4.5479 -6.5279 -0.7148 H 1 LIG1 0.0238 31 H 3.4645 -5.3148 -0.0813 H 1 LIG1 0.0238 32 H 2.8096 -6.7678 -0.8259 H 1 LIG1 0.0238 33 H 0.8296 -5.8697 -2.7759 H 1 LIG1 0.0233 34 H 0.9088 -5.3998 -1.0836 H 1 LIG1 0.0233 35 H 0.1765 -4.3226 -2.2526 H 1 LIG1 0.0233 36 H 3.7061 -2.3246 -5.7681 H 1 LIG1 0.0470 37 H 2.6428 -1.2741 -4.8509 H 1 LIG1 0.0470 38 H 4.7491 -7.8283 -2.4490 H 1 LIG1 0.0657 39 H 2.5562 -6.5504 -6.7169 H 1 LIG1 0.0622 40 H 3.6912 -8.7379 -6.5072 H 1 LIG1 0.0654 41 H 4.7760 -0.3316 -3.6806 H 1 LIG1 0.0584 42 H 4.8892 -10.1367 -5.1221 H 1 LIG1 0.2921 43 H 5.4579 0.1423 -7.7403 H 1 LIG1 0.0274 44 H 6.4397 -1.2581 -7.3101 H 1 LIG1 0.0274 45 H 4.6813 -1.3756 -7.3376 H 1 LIG1 0.0274 46 H 6.4044 1.6675 -5.9147 H 1 LIG1 0.0274 47 H 6.5434 1.0628 -4.2626 H 1 LIG1 0.0274 48 H 7.5643 0.3888 -5.5346 H 1 LIG1 0.0274 @BOND 1 1 16 1 2 1 42 1 3 2 5 1 4 2 9 1 5 2 13 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 11 1 10 4 12 1 11 4 22 1 12 4 5 1 13 5 7 1 14 5 23 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 10 ar 22 8 14 ar 23 9 28 1 24 9 29 1 25 10 15 ar 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 16 ar 36 14 38 1 37 15 17 ar 38 15 39 1 39 16 17 ar 40 17 40 1 41 18 19 2 42 18 41 1 43 19 20 1 44 19 21 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 @MOLECULE PENTAZOCINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -5.0960 5.9583 -0.1468 O.3 1 LIG1 -0.5068 2 N 0.8266 2.2237 -0.7297 N.3 1 LIG1 -0.2952 3 C -2.0124 2.0561 -0.0143 C.3 1 LIG1 -0.0015 4 C -1.3303 1.1238 -1.0537 C.3 1 LIG1 -0.0185 5 C -0.1927 1.9027 -1.7469 C.3 1 LIG1 0.0181 6 C -0.9151 2.4386 1.0063 C.3 1 LIG1 -0.0304 7 C -0.7478 3.1247 -2.5245 C.3 1 LIG1 -0.0114 8 C -2.5341 3.3427 -0.6827 C.ar 1 LIG1 -0.0344 9 C 0.3188 3.0835 0.3453 C.3 1 LIG1 0.0003 10 C -1.9151 3.8451 -1.8595 C.ar 1 LIG1 -0.0419 11 C -3.1245 1.2825 0.7347 C.3 1 LIG1 -0.0552 12 C -2.2954 0.4872 -2.0776 C.3 1 LIG1 -0.0602 13 C 2.0727 2.7219 -1.3140 C.3 1 LIG1 0.0176 14 C -3.6027 4.0763 -0.1115 C.ar 1 LIG1 -0.0162 15 C -2.3824 5.0372 -2.4508 C.ar 1 LIG1 -0.0548 16 C -4.0624 5.2662 -0.7075 C.ar 1 LIG1 0.1172 17 C -3.4539 5.7458 -1.8800 C.ar 1 LIG1 -0.0199 18 C 3.2024 2.7769 -0.2969 C.2 1 LIG1 -0.0713 19 C 4.0992 3.7678 -0.1160 C.2 1 LIG1 -0.0784 20 C 4.1527 5.0516 -0.9279 C.3 1 LIG1 -0.0440 21 C 5.1618 3.6744 0.9619 C.3 1 LIG1 -0.0440 22 H -0.8779 0.2857 -0.5197 H 1 LIG1 0.0322 23 H 0.2946 1.2393 -2.4628 H 1 LIG1 0.0469 24 H -1.3185 3.1186 1.7576 H 1 LIG1 0.0286 25 H -0.5929 1.5493 1.5503 H 1 LIG1 0.0286 26 H 0.0308 3.8461 -2.7665 H 1 LIG1 0.0328 27 H -1.1167 2.7727 -3.4883 H 1 LIG1 0.0328 28 H 1.0822 3.2294 1.1093 H 1 LIG1 0.0427 29 H 0.0821 4.0741 -0.0435 H 1 LIG1 0.0427 30 H -3.4780 1.8186 1.6151 H 1 LIG1 0.0238 31 H -3.9878 1.0943 0.0959 H 1 LIG1 0.0238 32 H -2.7609 0.3171 1.0885 H 1 LIG1 0.0238 33 H -2.9887 -0.2033 -1.5980 H 1 LIG1 0.0233 34 H -1.7453 -0.0860 -2.8242 H 1 LIG1 0.0233 35 H -2.8880 1.2334 -2.6065 H 1 LIG1 0.0233 36 H 2.3848 2.0503 -2.1144 H 1 LIG1 0.0470 37 H 1.9070 3.6996 -1.7580 H 1 LIG1 0.0470 38 H -4.0805 3.7420 0.7957 H 1 LIG1 0.0657 39 H -1.9154 5.4140 -3.3491 H 1 LIG1 0.0622 40 H -3.8037 6.6584 -2.3399 H 1 LIG1 0.0654 41 H 3.2740 1.9025 0.3341 H 1 LIG1 0.0584 42 H -5.4336 5.5527 0.6368 H 1 LIG1 0.2921 43 H 3.9047 5.9034 -0.2944 H 1 LIG1 0.0274 44 H 5.1607 5.2028 -1.3149 H 1 LIG1 0.0274 45 H 3.4781 5.0581 -1.7810 H 1 LIG1 0.0274 46 H 5.0842 2.7445 1.5261 H 1 LIG1 0.0274 47 H 6.1566 3.7180 0.5178 H 1 LIG1 0.0274 48 H 5.0625 4.5039 1.6625 H 1 LIG1 0.0274 @BOND 1 1 16 1 2 1 42 1 3 2 5 1 4 2 9 1 5 2 13 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 11 1 10 4 12 1 11 4 22 1 12 4 5 1 13 5 7 1 14 5 23 1 15 6 9 1 16 6 24 1 17 6 25 1 18 7 10 1 19 7 26 1 20 7 27 1 21 8 10 ar 22 8 14 ar 23 9 28 1 24 9 29 1 25 10 15 ar 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 16 ar 36 14 38 1 37 15 17 ar 38 15 39 1 39 16 17 ar 40 17 40 1 41 18 19 2 42 18 41 1 43 19 20 1 44 19 21 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.2620 0.5946 -3.7957 F 1 LIG1 -0.1983 2 O4* 0.0735 1.6639 0.3659 O.3 1 LIG1 -0.3483 3 O3* 3.4512 0.7324 -0.3091 O.3 1 LIG1 -0.3890 4 O5* 1.2988 4.4512 -0.0011 O.3 1 LIG1 -0.3924 5 O -1.5010 -2.1147 0.8031 O.2 1 LIG1 -0.2464 6 O -3.6425 -1.8254 -3.2024 O.2 1 LIG1 -0.2646 7 N -1.0053 -0.2622 -0.5050 N.ar 1 LIG1 -0.2712 8 N -2.5646 -1.9434 -1.2002 N.ar 1 LIG1 -0.2725 9 C3* 2.0504 0.7886 -0.4849 C.3 1 LIG1 0.0876 10 C1* -0.0297 0.2778 0.5172 C.3 1 LIG1 0.1423 11 C2* 1.3626 -0.3167 0.2896 C.3 1 LIG1 0.0214 12 C4* 1.4316 2.0407 0.1412 C.3 1 LIG1 0.1100 13 C5* 1.4982 3.2804 -0.7647 C.3 1 LIG1 0.0729 14 C -1.6767 -1.4741 -0.2320 C.ar 1 LIG1 0.3315 15 C -1.2336 0.3832 -1.7142 C.ar 1 LIG1 0.0524 16 C -2.0953 -0.0846 -2.6481 C.ar 1 LIG1 0.2036 17 C -2.8373 -1.3220 -2.4218 C.ar 1 LIG1 0.2894 18 H3* 1.7993 0.7197 -1.5444 H 1 LIG1 0.0621 19 H1* -0.4494 0.0543 1.4999 H 1 LIG1 0.0840 20 H2*1 1.3291 -1.2735 -0.2330 H 1 LIG1 0.0335 21 H2*2 1.8325 -0.4635 1.2634 H 1 LIG1 0.0335 22 H4* 1.9047 2.2335 1.1064 H 1 LIG1 0.0646 23 H5*1 2.4846 3.3545 -1.2237 H 1 LIG1 0.0584 24 H5*2 0.7691 3.2251 -1.5731 H 1 LIG1 0.0584 25 H3* 3.7701 -0.0787 -0.6752 H 1 LIG1 0.2099 26 H -0.7069 1.2974 -1.9413 H 1 LIG1 0.0842 27 H -3.0481 -2.8073 -1.0039 H 1 LIG1 0.1735 28 H5* 1.3587 5.1998 -0.5749 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.1842 0.6290 -3.7867 F 1 LIG1 -0.1983 2 O4* 0.0513 1.7245 0.3975 O.3 1 LIG1 -0.3483 3 O3* 2.1158 0.5549 -1.4999 O.3 1 LIG1 -0.3890 4 O5* 1.4336 4.4597 0.0752 O.3 1 LIG1 -0.3924 5 O -1.4804 -2.1007 0.8088 O.2 1 LIG1 -0.2464 6 O -3.4422 -1.8780 -3.2925 O.2 1 LIG1 -0.2646 7 N -1.0139 -0.2159 -0.4607 N.ar 1 LIG1 -0.2712 8 N -2.4526 -1.9652 -1.2438 N.ar 1 LIG1 -0.2725 9 C3* 2.1184 0.7429 -0.0968 C.3 1 LIG1 0.0876 10 C1* -0.1244 0.3564 0.6223 C.3 1 LIG1 0.1423 11 C2* 1.2617 -0.3030 0.5889 C.3 1 LIG1 0.0214 12 C4* 1.4368 2.0519 0.3210 C.3 1 LIG1 0.1100 13 C5* 1.6799 3.2513 -0.6124 C.3 1 LIG1 0.0729 14 C -1.6369 -1.4619 -0.2305 C.ar 1 LIG1 0.3315 15 C -1.2312 0.4391 -1.6677 C.ar 1 LIG1 0.0524 16 C -2.0247 -0.0610 -2.6445 C.ar 1 LIG1 0.2036 17 C -2.7034 -1.3421 -2.4691 C.ar 1 LIG1 0.2894 18 H3* 3.1527 0.7047 0.2465 H 1 LIG1 0.0621 19 H1* -0.6603 0.2076 1.5620 H 1 LIG1 0.0840 20 H2*1 1.2580 -1.2768 0.0969 H 1 LIG1 0.0335 21 H2*2 1.5942 -0.4400 1.6186 H 1 LIG1 0.0335 22 H4* 1.7763 2.2913 1.3307 H 1 LIG1 0.0646 23 H5*1 2.7208 3.2682 -0.9371 H 1 LIG1 0.0584 24 H5*2 1.0607 3.1915 -1.5078 H 1 LIG1 0.0584 25 H3* 1.2192 0.5304 -1.7976 H 1 LIG1 0.2099 26 H -0.7548 1.3887 -1.8608 H 1 LIG1 0.0842 27 H -2.8985 -2.8556 -1.0790 H 1 LIG1 0.1735 28 H5* 1.5945 5.1806 -0.5144 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.3083 0.7997 -3.1178 F 1 LIG1 -0.1983 2 O4* 1.1826 0.9480 -1.2225 O.3 1 LIG1 -0.3483 3 O3* 0.9393 2.0662 2.1395 O.3 1 LIG1 -0.3890 4 O5* 1.3626 3.9697 -1.7028 O.3 1 LIG1 -0.3924 5 O -0.4898 -2.7063 -0.1471 O.2 1 LIG1 -0.2464 6 O -4.3092 -1.7787 -2.4426 O.2 1 LIG1 -0.2646 7 N -0.6199 -0.6119 -1.1346 N.ar 1 LIG1 -0.2712 8 N -2.3905 -2.2193 -1.2991 N.ar 1 LIG1 -0.2725 9 C3* 1.4159 1.3553 1.0150 C.3 1 LIG1 0.0876 10 C1* 0.7592 -0.2433 -0.6265 C.3 1 LIG1 0.1423 11 C2* 0.7311 0.0068 0.8912 C.3 1 LIG1 0.0214 12 C4* 1.0386 2.0273 -0.3043 C.3 1 LIG1 0.1100 13 C5* 1.9705 3.1819 -0.7010 C.3 1 LIG1 0.0729 14 C -1.1226 -1.8929 -0.8185 C.ar 1 LIG1 0.3315 15 C -1.3911 0.2469 -1.9112 C.ar 1 LIG1 0.0524 16 C -2.6207 -0.0829 -2.3731 C.ar 1 LIG1 0.2036 17 C -3.2039 -1.3877 -2.0730 C.ar 1 LIG1 0.2894 18 H3* 2.4969 1.2227 1.0816 H 1 LIG1 0.0621 19 H1* 1.4185 -1.0567 -0.9361 H 1 LIG1 0.0840 20 H2*1 1.2434 -0.7900 1.4311 H 1 LIG1 0.0335 21 H2*2 -0.3028 0.0608 1.2379 H 1 LIG1 0.0335 22 H4* -0.0033 2.3527 -0.2680 H 1 LIG1 0.0646 23 H5*1 2.1530 3.8277 0.1585 H 1 LIG1 0.0584 24 H5*2 2.9385 2.8123 -1.0409 H 1 LIG1 0.0584 25 H3* 1.1630 1.5830 2.9205 H 1 LIG1 0.2099 26 H -1.0195 1.2255 -2.1750 H 1 LIG1 0.0842 27 H -2.7506 -3.1339 -1.0700 H 1 LIG1 0.1735 28 H5* 1.9451 4.6806 -1.9227 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.2798 0.7723 -3.2111 F 1 LIG1 -0.1983 2 O4* 1.1351 0.9652 -1.1511 O.3 1 LIG1 -0.3483 3 O3* 2.6325 1.4011 1.3421 O.3 1 LIG1 -0.3890 4 O5* 1.0974 4.0150 -1.6606 O.3 1 LIG1 -0.3924 5 O -0.6215 -2.6301 0.0156 O.2 1 LIG1 -0.2464 6 O -4.3695 -1.7312 -2.4045 O.2 1 LIG1 -0.2646 7 N -0.6827 -0.5817 -1.0711 N.ar 1 LIG1 -0.2712 8 N -2.4872 -2.1559 -1.1966 N.ar 1 LIG1 -0.2725 9 C3* 1.2380 1.4279 1.0981 C.3 1 LIG1 0.0876 10 C1* 0.7008 -0.2248 -0.5616 C.3 1 LIG1 0.1423 11 C2* 0.6862 0.0182 0.9609 C.3 1 LIG1 0.0214 12 C4* 0.9114 2.0536 -0.2609 C.3 1 LIG1 0.1100 13 C5* 1.7538 3.2809 -0.6486 C.3 1 LIG1 0.0729 14 C -1.2219 -1.8349 -0.7056 C.ar 1 LIG1 0.3315 15 C -1.4101 0.2458 -1.9212 C.ar 1 LIG1 0.0524 16 C -2.6366 -0.0796 -2.3945 C.ar 1 LIG1 0.2036 17 C -3.2619 -1.3487 -2.0330 C.ar 1 LIG1 0.2894 18 H3* 0.7596 1.9699 1.9145 H 1 LIG1 0.0621 19 H1* 1.3468 -1.0466 -0.8768 H 1 LIG1 0.0840 20 H2*1 1.2747 -0.7364 1.4845 H 1 LIG1 0.0335 21 H2*2 -0.3371 -0.0198 1.3370 H 1 LIG1 0.0335 22 H4* -0.1492 2.3123 -0.2665 H 1 LIG1 0.0646 23 H5*1 1.8717 3.9411 0.2112 H 1 LIG1 0.0584 24 H5*2 2.7524 2.9917 -0.9775 H 1 LIG1 0.0584 25 H3* 3.0560 0.9553 0.6241 H 1 LIG1 0.2099 26 H -1.0047 1.1945 -2.2390 H 1 LIG1 0.0842 27 H -2.8743 -3.0486 -0.9286 H 1 LIG1 0.1735 28 H5* 1.6272 4.7662 -1.8804 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.6812 -0.3326 -3.9319 F 1 LIG1 -0.1983 2 O4* -0.2410 2.0014 -0.3964 O.3 1 LIG1 -0.3483 3 O3* 3.1379 0.8933 -0.9566 O.3 1 LIG1 -0.3890 4 O5* 2.1545 3.1484 0.9048 O.3 1 LIG1 -0.3924 5 O -1.4311 -1.6625 1.1404 O.2 1 LIG1 -0.2464 6 O -3.6761 -2.6902 -2.6824 O.2 1 LIG1 -0.2646 7 N -1.2118 -0.1673 -0.6205 N.ar 1 LIG1 -0.2712 8 N -2.5461 -2.1529 -0.7804 N.ar 1 LIG1 -0.2725 9 C3* 1.7265 0.8262 -1.0123 C.3 1 LIG1 0.0876 10 C1* -0.3032 0.7338 0.1936 C.3 1 LIG1 0.1423 11 C2* 1.1250 0.1763 0.2168 C.3 1 LIG1 0.0214 12 C4* 1.0117 2.1877 -1.0587 C.3 1 LIG1 0.1100 13 C5* 1.7231 3.4002 -0.4180 C.3 1 LIG1 0.0729 14 C -1.7100 -1.3414 -0.0136 C.ar 1 LIG1 0.3315 15 C -1.5697 0.1204 -1.9332 C.ar 1 LIG1 0.0524 16 C -2.3819 -0.6763 -2.6676 C.ar 1 LIG1 0.2036 17 C -2.9325 -1.9037 -2.0996 C.ar 1 LIG1 0.2894 18 H3* 1.4435 0.2450 -1.8911 H 1 LIG1 0.0621 19 H1* -0.7667 0.8117 1.1790 H 1 LIG1 0.0840 20 H2*1 1.1506 -0.9137 0.2002 H 1 LIG1 0.0335 21 H2*2 1.6149 0.5222 1.1275 H 1 LIG1 0.0335 22 H4* 0.8076 2.4426 -2.0992 H 1 LIG1 0.0646 23 H5*1 2.5975 3.6686 -1.0115 H 1 LIG1 0.0584 24 H5*2 1.0640 4.2688 -0.4193 H 1 LIG1 0.0584 25 H3* 3.4802 0.0144 -0.8957 H 1 LIG1 0.2099 26 H -1.1959 1.0113 -2.4139 H 1 LIG1 0.0842 27 H -2.9015 -2.9916 -0.3458 H 1 LIG1 0.1735 28 H5* 2.6104 3.9124 1.2234 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.7697 0.0202 -3.8033 F 1 LIG1 -0.1983 2 O4* -0.2263 2.0354 -0.1533 O.3 1 LIG1 -0.3483 3 O3* 1.8224 0.0515 -1.7503 O.3 1 LIG1 -0.3890 4 O5* 2.2272 3.4240 0.8178 O.3 1 LIG1 -0.3924 5 O -1.2095 -1.8537 1.0020 O.2 1 LIG1 -0.2464 6 O -3.4054 -2.6077 -2.9100 O.2 1 LIG1 -0.2646 7 N -1.1597 -0.1331 -0.5556 N.ar 1 LIG1 -0.2712 8 N -2.2903 -2.2094 -0.9656 N.ar 1 LIG1 -0.2725 9 C3* 1.8235 0.8959 -0.6149 C.3 1 LIG1 0.0876 10 C1* -0.3463 0.7499 0.3776 C.3 1 LIG1 0.1423 11 C2* 1.0901 0.2313 0.5367 C.3 1 LIG1 0.0214 12 C4* 0.9959 2.1659 -0.8829 C.3 1 LIG1 0.1100 13 C5* 1.6698 3.4905 -0.4798 C.3 1 LIG1 0.0729 14 C -1.5289 -1.4203 -0.1037 C.ar 1 LIG1 0.3315 15 C -1.6197 0.3019 -1.7951 C.ar 1 LIG1 0.0524 16 C -2.3654 -0.4714 -2.6197 C.ar 1 LIG1 0.2036 17 C -2.7427 -1.8267 -2.2303 C.ar 1 LIG1 0.2894 18 H3* 2.8613 1.1132 -0.3596 H 1 LIG1 0.0621 19 H1* -0.9157 0.7766 1.3087 H 1 LIG1 0.0840 20 H2*1 1.1635 -0.8561 0.5501 H 1 LIG1 0.0335 21 H2*2 1.4759 0.6093 1.4841 H 1 LIG1 0.0335 22 H4* 0.7467 2.2348 -1.9427 H 1 LIG1 0.0646 23 H5*1 2.4751 3.7197 -1.1782 H 1 LIG1 0.0584 24 H5*2 0.9582 4.3151 -0.5319 H 1 LIG1 0.0584 25 H3* 0.9284 -0.1865 -1.9445 H 1 LIG1 0.2099 26 H -1.3955 1.2983 -2.1420 H 1 LIG1 0.0842 27 H -2.5428 -3.1325 -0.6450 H 1 LIG1 0.1735 28 H5* 2.6230 4.2585 1.0192 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.8134 0.9912 -3.4169 F 1 LIG1 -0.1983 2 O4* 1.5284 0.4378 -1.2384 O.3 1 LIG1 -0.3483 3 O3* 1.9278 2.3414 1.7920 O.3 1 LIG1 -0.3890 4 O5* 0.5573 3.2345 -0.7920 O.3 1 LIG1 -0.3924 5 O -0.9613 -2.4667 0.2831 O.2 1 LIG1 -0.2464 6 O -4.2927 -1.2984 -2.5912 O.2 1 LIG1 -0.2646 7 N -0.6100 -0.5617 -0.9937 N.ar 1 LIG1 -0.2712 8 N -2.6099 -1.8669 -1.1665 N.ar 1 LIG1 -0.2725 9 C3* 1.9389 1.1876 0.9743 C.3 1 LIG1 0.0876 10 C1* 0.7386 -0.3140 -0.3638 C.3 1 LIG1 0.1423 11 C2* 0.5953 0.4922 0.9268 C.3 1 LIG1 0.0214 12 C4* 2.2371 1.4441 -0.5141 C.3 1 LIG1 0.1100 13 C5* 1.8765 2.8284 -1.0990 C.3 1 LIG1 0.0729 14 C -1.3616 -1.6790 -0.5725 C.ar 1 LIG1 0.3315 15 C -1.1451 0.3029 -1.9402 C.ar 1 LIG1 0.0524 16 C -2.3600 0.1122 -2.5067 C.ar 1 LIG1 0.2036 17 C -3.1827 -1.0354 -2.1330 C.ar 1 LIG1 0.2894 18 H3* 2.6797 0.4909 1.3697 H 1 LIG1 0.0621 19 H1* 1.2165 -1.2857 -0.2220 H 1 LIG1 0.0840 20 H2*1 0.3972 -0.1555 1.7813 H 1 LIG1 0.0335 21 H2*2 -0.2199 1.2096 0.8221 H 1 LIG1 0.0335 22 H4* 3.3018 1.2844 -0.6885 H 1 LIG1 0.0646 23 H5*1 2.5571 3.5810 -0.7001 H 1 LIG1 0.0584 24 H5*2 2.0084 2.8278 -2.1813 H 1 LIG1 0.0584 25 H3* 1.6975 2.0863 2.6724 H 1 LIG1 0.2099 26 H -0.5847 1.1727 -2.2483 H 1 LIG1 0.0842 27 H -3.1470 -2.6683 -0.8701 H 1 LIG1 0.1735 28 H5* 0.4219 4.1039 -1.1367 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE FLOXURIDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.5147 1.1736 -2.5035 F 1 LIG1 -0.1983 2 O4* 1.2621 0.7421 -1.2845 O.3 1 LIG1 -0.3483 3 O3* 2.7984 0.8852 1.6148 O.3 1 LIG1 -0.3890 4 O5* 0.6482 3.6265 -0.8197 O.3 1 LIG1 -0.3924 5 O -0.4092 -2.7621 -0.5126 O.2 1 LIG1 -0.2464 6 O -4.3042 -1.5637 -2.5353 O.2 1 LIG1 -0.2646 7 N -0.7035 -0.4949 -0.9383 N.ar 1 LIG1 -0.2712 8 N -2.3449 -2.1357 -1.5255 N.ar 1 LIG1 -0.2725 9 C3* 1.7471 1.5319 0.9220 C.3 1 LIG1 0.0876 10 C1* 0.6404 -0.1055 -0.3742 C.3 1 LIG1 0.1423 11 C2* 0.4969 0.6694 0.9337 C.3 1 LIG1 0.0214 12 C4* 2.0888 1.6635 -0.5770 C.3 1 LIG1 0.1100 13 C5* 1.8955 3.0669 -1.1806 C.3 1 LIG1 0.0729 14 C -1.0998 -1.8501 -0.9638 C.ar 1 LIG1 0.3315 15 C -1.5467 0.4722 -1.4681 C.ar 1 LIG1 0.0524 16 C -2.7526 0.1824 -2.0106 C.ar 1 LIG1 0.2036 17 C -3.2287 -1.1972 -2.0660 C.ar 1 LIG1 0.2894 18 H3* 1.5716 2.4949 1.4027 H 1 LIG1 0.0621 19 H1* 1.2540 -1.0015 -0.2686 H 1 LIG1 0.0840 20 H2*1 0.4095 -0.0006 1.7899 H 1 LIG1 0.0335 21 H2*2 -0.3885 1.3044 0.8911 H 1 LIG1 0.0335 22 H4* 3.1226 1.3617 -0.7534 H 1 LIG1 0.0646 23 H5*1 2.6787 3.7332 -0.8183 H 1 LIG1 0.0584 24 H5*2 1.9820 3.0333 -2.2670 H 1 LIG1 0.0584 25 H3* 2.9800 0.0584 1.1949 H 1 LIG1 0.2099 26 H -1.2327 1.5062 -1.4506 H 1 LIG1 0.0842 27 H -2.6325 -3.1030 -1.5424 H 1 LIG1 0.1735 28 H5* 0.5767 4.4828 -1.2135 H 1 LIG1 0.2095 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 25 1 5 3 9 1 6 4 13 1 7 4 28 1 8 5 14 2 9 6 17 2 10 7 14 ar 11 7 15 ar 12 7 10 1 13 8 14 ar 14 8 17 ar 15 8 27 1 16 9 11 1 17 9 12 1 18 9 18 1 19 10 11 1 20 10 19 1 21 11 20 1 22 11 21 1 23 12 13 1 24 12 22 1 25 13 23 1 26 13 24 1 27 15 16 ar 28 15 26 1 29 16 17 ar @MOLECULE BUTORPHANOL 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2580 1.4936 -0.1699 O.3 1 LIG1 -0.3861 2 O -2.8191 -4.9905 1.6789 O.3 1 LIG1 -0.5068 3 N 0.2619 -0.2495 -2.3879 N.3 1 LIG1 -0.2960 4 C -1.0521 -0.5651 0.2428 C.3 1 LIG1 0.0275 5 C 0.3556 0.0961 0.0827 C.3 1 LIG1 0.0914 6 C 1.0411 -0.5349 -1.1571 C.3 1 LIG1 0.0440 7 C -1.8609 -0.2759 -1.0479 C.3 1 LIG1 -0.0278 8 C -1.7549 0.0802 1.4735 C.3 1 LIG1 -0.0406 9 C 1.1958 -0.0135 1.3874 C.3 1 LIG1 -0.0217 10 C -0.9148 -2.1015 0.3693 C.ar 1 LIG1 -0.0317 11 C -1.1123 -0.7524 -2.3092 C.3 1 LIG1 0.0002 12 C 1.3269 -2.0345 -0.8979 C.3 1 LIG1 -0.0090 13 C -0.9357 -0.0698 2.7679 C.3 1 LIG1 -0.0521 14 C 0.4573 0.5572 2.6119 C.3 1 LIG1 -0.0504 15 C 0.2066 -2.7812 -0.1840 C.ar 1 LIG1 -0.0418 16 C 0.9043 -0.6380 -3.6469 C.3 1 LIG1 0.0021 17 C 2.2656 0.0041 -3.9100 C.3 1 LIG1 -0.0282 18 C 2.8987 -0.1338 -5.3033 C.3 1 LIG1 -0.0490 19 C 2.3619 1.5249 -4.1088 C.3 1 LIG1 -0.0490 20 C -1.9342 -2.8729 0.9804 C.ar 1 LIG1 -0.0161 21 C 3.4678 1.2773 -5.1370 C.3 1 LIG1 -0.0525 22 C 0.3082 -4.1840 -0.0811 C.ar 1 LIG1 -0.0548 23 C -1.8267 -4.2728 1.0774 C.ar 1 LIG1 0.1172 24 C -0.7013 -4.9299 0.5512 C.ar 1 LIG1 -0.0199 25 H 2.0094 -0.0468 -1.2620 H 1 LIG1 0.0494 26 H -2.8384 -0.7570 -0.9984 H 1 LIG1 0.0287 27 H -2.0618 0.7922 -1.1386 H 1 LIG1 0.0287 28 H -1.9045 1.1448 1.2893 H 1 LIG1 0.0275 29 H -2.7610 -0.3097 1.6166 H 1 LIG1 0.0275 30 H 1.4377 -1.0520 1.6092 H 1 LIG1 0.0294 31 H 2.1540 0.4931 1.2656 H 1 LIG1 0.0294 32 H -1.6706 -0.4221 -3.1859 H 1 LIG1 0.0427 33 H -1.1128 -1.8417 -2.3551 H 1 LIG1 0.0427 34 H 1.5826 -2.5604 -1.8162 H 1 LIG1 0.0329 35 H 2.2156 -2.1207 -0.2723 H 1 LIG1 0.0329 36 H -1.4620 0.4068 3.5953 H 1 LIG1 0.0266 37 H -0.8392 -1.1229 3.0336 H 1 LIG1 0.0266 38 H 1.0453 0.3841 3.5137 H 1 LIG1 0.0266 39 H 0.3604 1.6392 2.5154 H 1 LIG1 0.0266 40 H 0.2380 -0.3676 -4.4670 H 1 LIG1 0.0429 41 H 0.9887 -1.7225 -3.7068 H 1 LIG1 0.0429 42 H 3.0091 -0.3130 -3.1766 H 1 LIG1 0.0313 43 H 1.1166 1.8188 -0.3914 H 1 LIG1 0.2103 44 H 3.6480 -0.9214 -5.3884 H 1 LIG1 0.0268 45 H 2.1588 -0.1962 -6.1032 H 1 LIG1 0.0268 46 H 1.4607 1.9521 -4.5520 H 1 LIG1 0.0268 47 H 2.6742 2.0795 -3.2235 H 1 LIG1 0.0268 48 H -2.8214 -2.4082 1.3795 H 1 LIG1 0.0657 49 H 4.4660 1.2833 -4.6962 H 1 LIG1 0.0265 50 H 3.4122 1.9020 -6.0290 H 1 LIG1 0.0265 51 H 1.1656 -4.6952 -0.4942 H 1 LIG1 0.0622 52 H -0.6116 -6.0040 0.6212 H 1 LIG1 0.0654 53 H -2.6510 -5.9202 1.6908 H 1 LIG1 0.2921 @BOND 1 1 43 1 2 1 5 1 3 2 23 1 4 2 53 1 5 3 11 1 6 3 16 1 7 3 6 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 10 1 12 5 6 1 13 5 9 1 14 6 12 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 13 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 15 ar 26 10 20 ar 27 11 32 1 28 11 33 1 29 12 15 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 22 ar 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 19 1 43 17 42 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 23 ar 51 20 48 1 52 21 49 1 53 21 50 1 54 22 24 ar 55 22 51 1 56 23 24 ar 57 24 52 1 @MOLECULE BUTORPHANOL 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4907 -0.8697 1.3795 O.3 1 LIG1 -0.3861 2 O -3.0732 -5.2338 1.3482 O.3 1 LIG1 -0.5068 3 N 0.3630 -0.3090 -2.1212 N.3 1 LIG1 -0.2960 4 C -0.8065 -0.8872 0.5442 C.3 1 LIG1 0.0275 5 C 0.6494 -0.3528 0.3543 C.3 1 LIG1 0.0914 6 C 1.1771 -0.8606 -1.0125 C.3 1 LIG1 0.0440 7 C -1.6552 -0.3189 -0.6292 C.3 1 LIG1 -0.0278 8 C -1.3884 -0.4112 1.9170 C.3 1 LIG1 -0.0406 9 C 0.7644 1.1981 0.4896 C.3 1 LIG1 -0.0217 10 C -0.8605 -2.4249 0.4040 C.ar 1 LIG1 -0.0317 11 C -1.0519 -0.6686 -2.0054 C.3 1 LIG1 0.0002 12 C 1.2992 -2.4076 -0.9930 C.3 1 LIG1 -0.0090 13 C -0.7318 0.8418 2.5367 C.3 1 LIG1 -0.0521 14 C -0.2252 1.8351 1.4878 C.3 1 LIG1 -0.0504 15 C 0.1305 -3.1295 -0.3334 C.ar 1 LIG1 -0.0418 16 C 0.8756 -0.5680 -3.4695 C.3 1 LIG1 0.0021 17 C 2.2810 -0.0352 -3.7434 C.3 1 LIG1 -0.0282 18 C 2.8024 -0.0110 -5.1887 C.3 1 LIG1 -0.0490 19 C 2.5368 1.4798 -3.7143 C.3 1 LIG1 -0.0490 20 C -1.9443 -3.1543 0.9506 C.ar 1 LIG1 -0.0161 21 C 3.5382 1.2892 -4.8556 C.3 1 LIG1 -0.0525 22 C 0.0465 -4.5305 -0.4723 C.ar 1 LIG1 -0.0548 23 C -2.0232 -4.5521 0.8057 C.ar 1 LIG1 0.1172 24 C -1.0233 -5.2425 0.0981 C.ar 1 LIG1 -0.0199 25 H 2.1875 -0.4682 -1.1215 H 1 LIG1 0.0494 26 H -2.6751 -0.7019 -0.5776 H 1 LIG1 0.0287 27 H -1.7508 0.7625 -0.5599 H 1 LIG1 0.0287 28 H -2.4653 -0.2616 1.8305 H 1 LIG1 0.0275 29 H -1.2652 -1.1985 2.6617 H 1 LIG1 0.0275 30 H 1.7852 1.4692 0.7637 H 1 LIG1 0.0294 31 H 0.6056 1.6858 -0.4720 H 1 LIG1 0.0294 32 H -1.6230 -0.1469 -2.7741 H 1 LIG1 0.0427 33 H -1.1845 -1.7304 -2.2144 H 1 LIG1 0.0427 34 H 1.4597 -2.8114 -1.9912 H 1 LIG1 0.0329 35 H 2.1924 -2.6829 -0.4314 H 1 LIG1 0.0329 36 H -1.4362 1.3316 3.2095 H 1 LIG1 0.0266 37 H 0.1080 0.5386 3.1630 H 1 LIG1 0.0266 38 H 0.2464 2.6874 1.9778 H 1 LIG1 0.0266 39 H -1.0802 2.2466 0.9519 H 1 LIG1 0.0266 40 H 0.1935 -0.1110 -4.1875 H 1 LIG1 0.0429 41 H 0.8339 -1.6344 -3.6890 H 1 LIG1 0.0429 42 H 3.0294 -0.5401 -3.1301 H 1 LIG1 0.0313 43 H 2.3665 -0.5429 1.2432 H 1 LIG1 0.2103 44 H 3.4499 -0.8471 -5.4545 H 1 LIG1 0.0268 45 H 2.0098 0.1323 -5.9252 H 1 LIG1 0.0268 46 H 1.6632 2.0627 -4.0114 H 1 LIG1 0.0268 47 H 2.9668 1.8495 -2.7829 H 1 LIG1 0.0268 48 H -2.7341 -2.6462 1.4834 H 1 LIG1 0.0657 49 H 4.5571 1.1218 -4.5024 H 1 LIG1 0.0265 50 H 3.4965 2.0517 -5.6338 H 1 LIG1 0.0265 51 H 0.8053 -5.0648 -1.0253 H 1 LIG1 0.0622 52 H -1.0766 -6.3150 -0.0180 H 1 LIG1 0.0654 53 H -3.0305 -6.1651 1.1953 H 1 LIG1 0.2921 @BOND 1 1 43 1 2 1 5 1 3 2 23 1 4 2 53 1 5 3 11 1 6 3 16 1 7 3 6 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 10 1 12 5 6 1 13 5 9 1 14 6 12 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 13 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 15 ar 26 10 20 ar 27 11 32 1 28 11 33 1 29 12 15 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 22 ar 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 19 1 43 17 42 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 23 ar 51 20 48 1 52 21 49 1 53 21 50 1 54 22 24 ar 55 22 51 1 56 23 24 ar 57 24 52 1 @MOLECULE BUTORPHANOL 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6833 1.1875 -0.2101 O.3 1 LIG1 -0.3861 2 O -3.3543 -4.8160 1.4411 O.3 1 LIG1 -0.5068 3 N 0.5709 -1.0443 -2.2979 N.3 1 LIG1 -0.2960 4 C -0.9237 -0.6760 0.1410 C.3 1 LIG1 0.0275 5 C 0.5608 -0.1914 0.1131 C.3 1 LIG1 0.0914 6 C 1.2877 -1.0022 -1.0015 C.3 1 LIG1 0.0440 7 C -1.5984 -0.3583 -1.2310 C.3 1 LIG1 -0.0278 8 C -1.6733 0.0894 1.2744 C.3 1 LIG1 -0.0406 9 C 1.2352 -0.2913 1.5166 C.3 1 LIG1 -0.0217 10 C -0.9626 -2.2150 0.3424 C.ar 1 LIG1 -0.0317 11 C -0.6125 -0.1957 -2.4087 C.3 1 LIG1 0.0002 12 C 1.4577 -2.4543 -0.5256 C.3 1 LIG1 -0.0090 13 C -1.0120 -0.0707 2.6527 C.3 1 LIG1 -0.0521 14 C 0.4371 0.4298 2.6154 C.3 1 LIG1 -0.0504 15 C 0.1592 -3.0380 0.0243 C.ar 1 LIG1 -0.0418 16 C 1.4440 -1.0011 -3.4705 C.3 1 LIG1 0.0021 17 C 2.0982 0.3541 -3.7573 C.3 1 LIG1 -0.0282 18 C 3.3271 0.4000 -4.6790 C.3 1 LIG1 -0.0490 19 C 1.4336 1.3308 -4.7423 C.3 1 LIG1 -0.0490 20 C -2.1445 -2.8444 0.8056 C.ar 1 LIG1 -0.0161 21 C 2.8302 1.7470 -5.2074 C.3 1 LIG1 -0.0525 22 C 0.0911 -4.4341 0.2117 C.ar 1 LIG1 -0.0548 23 C -2.2047 -4.2388 0.9864 C.ar 1 LIG1 0.1172 24 C -1.0838 -5.0349 0.6952 C.ar 1 LIG1 -0.0199 25 H 2.2827 -0.5797 -1.1447 H 1 LIG1 0.0494 26 H -2.1624 0.5728 -1.1672 H 1 LIG1 0.0287 27 H -2.3432 -1.1181 -1.4711 H 1 LIG1 0.0287 28 H -1.6922 1.1544 1.0391 H 1 LIG1 0.0275 29 H -2.7229 -0.1940 1.3286 H 1 LIG1 0.0275 30 H 1.3315 -1.3256 1.8412 H 1 LIG1 0.0294 31 H 2.2518 0.1025 1.4774 H 1 LIG1 0.0294 32 H -0.3110 0.8480 -2.4896 H 1 LIG1 0.0427 33 H -1.1361 -0.4151 -3.3399 H 1 LIG1 0.0427 34 H 1.8097 -3.0814 -1.3460 H 1 LIG1 0.0329 35 H 2.2319 -2.5251 0.2380 H 1 LIG1 0.0329 36 H -1.5748 0.4889 3.4002 H 1 LIG1 0.0266 37 H -1.0384 -1.1148 2.9662 H 1 LIG1 0.0266 38 H 0.9106 0.2693 3.5843 H 1 LIG1 0.0266 39 H 0.4510 1.5068 2.4436 H 1 LIG1 0.0266 40 H 0.8747 -1.3214 -4.3437 H 1 LIG1 0.0429 41 H 2.2215 -1.7566 -3.3526 H 1 LIG1 0.0429 42 H 2.3503 0.8883 -2.8392 H 1 LIG1 0.0313 43 H 0.3411 1.3157 -1.0810 H 1 LIG1 0.2103 44 H 4.2853 0.4380 -4.1599 H 1 LIG1 0.0268 45 H 3.3152 -0.3807 -5.4417 H 1 LIG1 0.0268 46 H 0.8629 0.8264 -5.5240 H 1 LIG1 0.0268 47 H 0.8542 2.1272 -4.2746 H 1 LIG1 0.0268 48 H -3.0304 -2.2694 1.0226 H 1 LIG1 0.0657 49 H 3.2285 2.5954 -4.6484 H 1 LIG1 0.0265 50 H 2.9332 1.8833 -6.2843 H 1 LIG1 0.0265 51 H 0.9453 -5.0525 -0.0222 H 1 LIG1 0.0622 52 H -1.1223 -6.1058 0.8313 H 1 LIG1 0.0654 53 H -3.2908 -5.7548 1.5255 H 1 LIG1 0.2921 @BOND 1 1 43 1 2 1 5 1 3 2 23 1 4 2 53 1 5 3 11 1 6 3 16 1 7 3 6 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 10 1 12 5 6 1 13 5 9 1 14 6 12 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 13 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 15 ar 26 10 20 ar 27 11 32 1 28 11 33 1 29 12 15 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 22 ar 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 19 1 43 17 42 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 23 ar 51 20 48 1 52 21 49 1 53 21 50 1 54 22 24 ar 55 22 51 1 56 23 24 ar 57 24 52 1 @MOLECULE BUTORPHANOL 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0128 -2.4713 -0.0516 O.3 1 LIG1 -0.3861 2 O 1.6641 2.4446 3.3541 O.3 1 LIG1 -0.5068 3 N 0.8329 -4.4265 3.0417 N.3 1 LIG1 -0.2960 4 C -0.5365 -1.8853 2.2677 C.3 1 LIG1 0.0275 5 C -0.3054 -3.0266 1.2261 C.3 1 LIG1 0.0914 6 C 0.9401 -3.8441 1.6847 C.3 1 LIG1 0.0440 7 C -0.7367 -2.5498 3.6597 C.3 1 LIG1 -0.0278 8 C -1.8053 -1.0658 1.8748 C.3 1 LIG1 -0.0406 9 C -1.5780 -3.8698 0.9392 C.3 1 LIG1 -0.0217 10 C 0.7247 -0.9923 2.3595 C.ar 1 LIG1 -0.0317 11 C 0.4613 -3.4361 4.0599 C.3 1 LIG1 0.0002 12 C 2.2030 -2.9550 1.5760 C.3 1 LIG1 -0.0090 13 C -3.0532 -1.9205 1.5798 C.3 1 LIG1 -0.0521 14 C -2.7784 -3.0010 0.5284 C.3 1 LIG1 -0.0504 15 C 2.0118 -1.5136 2.0420 C.ar 1 LIG1 -0.0418 16 C 0.0947 -5.6873 3.1362 C.3 1 LIG1 0.0021 17 C 0.5836 -6.6012 4.2575 C.3 1 LIG1 -0.0282 18 C -0.1408 -7.9346 4.4992 C.3 1 LIG1 -0.0490 19 C 1.8616 -7.4301 4.0528 C.3 1 LIG1 -0.0490 20 C 0.6335 0.3470 2.8125 C.ar 1 LIG1 -0.0161 21 C 1.2107 -8.5550 4.8605 C.3 1 LIG1 -0.0525 22 C 3.1551 -0.6954 2.1505 C.ar 1 LIG1 -0.0548 23 C 1.7801 1.1563 2.9200 C.ar 1 LIG1 0.1172 24 C 3.0424 0.6367 2.5847 C.ar 1 LIG1 -0.0199 25 H 1.0956 -4.6653 0.9837 H 1 LIG1 0.0494 26 H -1.6404 -3.1561 3.6828 H 1 LIG1 0.0287 27 H -0.8816 -1.7819 4.4204 H 1 LIG1 0.0287 28 H -1.5863 -0.4627 0.9926 H 1 LIG1 0.0275 29 H -2.0701 -0.3624 2.6633 H 1 LIG1 0.0275 30 H -1.3748 -4.6108 0.1646 H 1 LIG1 0.0294 31 H -1.8870 -4.4346 1.8110 H 1 LIG1 0.0294 32 H 0.2471 -3.9244 5.0098 H 1 LIG1 0.0427 33 H 1.3226 -2.8018 4.2674 H 1 LIG1 0.0427 34 H 3.0299 -3.4070 2.1255 H 1 LIG1 0.0329 35 H 2.5289 -2.9164 0.5359 H 1 LIG1 0.0329 36 H -3.4134 -2.3862 2.4970 H 1 LIG1 0.0266 37 H -3.8635 -1.2763 1.2370 H 1 LIG1 0.0266 38 H -2.6015 -2.5364 -0.4420 H 1 LIG1 0.0266 39 H -3.6619 -3.6279 0.4046 H 1 LIG1 0.0266 40 H 0.1610 -6.2265 2.1906 H 1 LIG1 0.0429 41 H -0.9624 -5.4897 3.2979 H 1 LIG1 0.0429 42 H 0.6482 -6.0766 5.2122 H 1 LIG1 0.0313 43 H -0.7332 -1.9147 -0.3043 H 1 LIG1 0.2103 44 H -0.8679 -7.9181 5.3118 H 1 LIG1 0.0268 45 H -0.5672 -8.3578 3.5880 H 1 LIG1 0.0268 46 H 2.0290 -7.7027 3.0093 H 1 LIG1 0.0268 47 H 2.7575 -7.0018 4.5032 H 1 LIG1 0.0268 48 H -0.3142 0.7772 3.0944 H 1 LIG1 0.0657 49 H 1.4337 -8.4953 5.9271 H 1 LIG1 0.0265 50 H 1.3753 -9.5576 4.4649 H 1 LIG1 0.0265 51 H 4.1284 -1.0924 1.9017 H 1 LIG1 0.0622 52 H 3.9267 1.2517 2.6648 H 1 LIG1 0.0654 53 H 2.4909 2.9004 3.3907 H 1 LIG1 0.2921 @BOND 1 1 43 1 2 1 5 1 3 2 23 1 4 2 53 1 5 3 11 1 6 3 16 1 7 3 6 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 10 1 12 5 6 1 13 5 9 1 14 6 12 1 15 6 25 1 16 7 11 1 17 7 26 1 18 7 27 1 19 8 13 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 15 ar 26 10 20 ar 27 11 32 1 28 11 33 1 29 12 15 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 22 ar 38 16 17 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 19 1 43 17 42 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 23 ar 51 20 48 1 52 21 49 1 53 21 50 1 54 22 24 ar 55 22 51 1 56 23 24 ar 57 24 52 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3639 1.3738 1.5762 O.3 1 LIG1 -0.3889 2 O -1.0898 0.2129 2.6133 O.3 1 LIG1 -0.3889 3 O 2.8235 -3.3927 2.6665 O.3 1 LIG1 -0.4891 4 O 5.7736 -3.7739 2.6909 O.3 1 LIG1 -0.3872 5 N 5.8357 -2.8983 5.6677 N.3 1 LIG1 -0.3088 6 C 0.8650 0.1154 1.1670 C.3 1 LIG1 0.0854 7 C -0.6683 0.0744 1.2675 C.3 1 LIG1 0.0853 8 C 1.5307 -1.0267 1.9485 C.3 1 LIG1 0.0046 9 C -1.2144 -1.2545 0.7197 C.3 1 LIG1 0.0013 10 C 0.8770 -2.3863 1.7156 C.ar 1 LIG1 0.0001 11 C -0.4187 -2.4852 1.1421 C.ar 1 LIG1 -0.0381 12 C 1.5761 -3.5566 2.1001 C.ar 1 LIG1 0.1241 13 C 5.8189 -1.8382 6.6893 C.3 1 LIG1 0.0108 14 C -0.9989 -3.7537 0.9441 C.ar 1 LIG1 -0.0580 15 C 4.8757 -4.1152 3.7283 C.3 1 LIG1 0.1015 16 C 4.7245 -2.9389 4.7101 C.3 1 LIG1 0.0256 17 C 3.5414 -4.5438 3.0933 C.3 1 LIG1 0.1166 18 C 0.9727 -4.8222 1.8930 C.ar 1 LIG1 -0.0196 19 C -0.3062 -4.9176 1.3170 C.ar 1 LIG1 -0.0580 20 C 7.0775 -2.0096 7.5574 C.3 1 LIG1 -0.0473 21 C 5.8484 -0.4436 6.0319 C.3 1 LIG1 -0.0473 22 C 4.5739 -1.9642 7.5910 C.3 1 LIG1 -0.0473 23 H 1.1287 0.0022 0.1144 H 1 LIG1 0.0622 24 H -1.1043 0.9011 0.7051 H 1 LIG1 0.0622 25 H 2.5880 -1.0743 1.6848 H 1 LIG1 0.0340 26 H 1.4853 -0.8216 3.0190 H 1 LIG1 0.0340 27 H -2.2639 -1.3786 0.9909 H 1 LIG1 0.0339 28 H -1.1856 -1.2218 -0.3700 H 1 LIG1 0.0339 29 H -1.9820 -3.8375 0.5041 H 1 LIG1 0.0620 30 H 5.2897 -4.9807 4.2476 H 1 LIG1 0.0640 31 H 4.6375 -2.0039 4.1567 H 1 LIG1 0.0451 32 H 3.7873 -3.0694 5.2505 H 1 LIG1 0.0451 33 H 5.9321 -3.8034 6.1163 H 1 LIG1 0.1225 34 H 2.9505 -5.0715 3.8438 H 1 LIG1 0.0723 35 H 3.7161 -5.2314 2.2640 H 1 LIG1 0.0723 36 H 1.4699 -5.7393 2.1690 H 1 LIG1 0.0654 37 H -0.7577 -5.8865 1.1630 H 1 LIG1 0.0619 38 H 2.3022 1.3767 1.4652 H 1 LIG1 0.2099 39 H -2.0341 0.2311 2.6340 H 1 LIG1 0.2099 40 H 7.1302 -1.2493 8.3376 H 1 LIG1 0.0247 41 H 7.0946 -2.9832 8.0487 H 1 LIG1 0.0247 42 H 7.9863 -1.9272 6.9597 H 1 LIG1 0.0247 43 H 5.9535 0.3412 6.7818 H 1 LIG1 0.0247 44 H 6.6862 -0.3484 5.3401 H 1 LIG1 0.0247 45 H 4.9342 -0.2299 5.4782 H 1 LIG1 0.0247 46 H 4.6159 -1.2536 8.4173 H 1 LIG1 0.0247 47 H 3.6506 -1.7606 7.0485 H 1 LIG1 0.0247 48 H 4.4933 -2.9622 8.0234 H 1 LIG1 0.0247 49 H 5.8770 -4.5215 2.1226 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1022 0.6672 3.8630 O.3 1 LIG1 -0.3889 2 O -1.8407 0.8681 1.5874 O.3 1 LIG1 -0.3889 3 O 2.3931 -3.6777 3.2905 O.3 1 LIG1 -0.4891 4 O 4.9171 -5.6967 4.9138 O.3 1 LIG1 -0.3872 5 N 5.3185 -2.8289 6.0452 N.3 1 LIG1 -0.3088 6 C -0.4408 -0.4470 3.0587 C.3 1 LIG1 0.0854 7 C -0.7147 0.0114 1.6166 C.3 1 LIG1 0.0853 8 C 0.7272 -1.4466 3.1311 C.3 1 LIG1 0.0046 9 C -1.0156 -1.1834 0.6979 C.3 1 LIG1 0.0013 10 C 0.7463 -2.4967 2.0250 C.ar 1 LIG1 0.0001 11 C -0.0666 -2.3583 0.8718 C.ar 1 LIG1 -0.0381 12 C 1.6160 -3.6076 2.1525 C.ar 1 LIG1 0.1241 13 C 6.1378 -1.6129 6.1783 C.3 1 LIG1 0.0108 14 C -0.0176 -3.3366 -0.1409 C.ar 1 LIG1 -0.0580 15 C 4.1142 -4.5489 4.7239 C.3 1 LIG1 0.1015 16 C 5.0264 -3.3088 4.6896 C.3 1 LIG1 0.0256 17 C 3.3369 -4.7335 3.4114 C.3 1 LIG1 0.1166 18 C 1.6511 -4.5805 1.1223 C.ar 1 LIG1 -0.0196 19 C 0.8377 -4.4440 -0.0162 C.ar 1 LIG1 -0.0580 20 C 6.3071 -1.3294 7.6810 C.3 1 LIG1 -0.0473 21 C 7.5292 -1.8175 5.5460 C.3 1 LIG1 -0.0473 22 C 5.4376 -0.4050 5.5224 C.3 1 LIG1 -0.0473 23 H -1.3409 -0.9161 3.4592 H 1 LIG1 0.0622 24 H 0.1555 0.5506 1.2387 H 1 LIG1 0.0622 25 H 1.6742 -0.9090 3.0588 H 1 LIG1 0.0340 26 H 0.7232 -1.9355 4.1061 H 1 LIG1 0.0340 27 H -2.0194 -1.5601 0.9011 H 1 LIG1 0.0339 28 H -1.0106 -0.8605 -0.3441 H 1 LIG1 0.0339 29 H -0.6398 -3.2406 -1.0189 H 1 LIG1 0.0620 30 H 3.4016 -4.4796 5.5474 H 1 LIG1 0.0640 31 H 5.9390 -3.5310 4.1365 H 1 LIG1 0.0451 32 H 4.5136 -2.5238 4.1352 H 1 LIG1 0.0451 33 H 4.4506 -2.7126 6.5582 H 1 LIG1 0.1225 34 H 2.8097 -5.6890 3.4263 H 1 LIG1 0.0723 35 H 4.0261 -4.7373 2.5648 H 1 LIG1 0.0723 36 H 2.2952 -5.4444 1.1802 H 1 LIG1 0.0654 37 H 0.8706 -5.1908 -0.7958 H 1 LIG1 0.0619 38 H -0.0231 0.3793 4.7594 H 1 LIG1 0.2099 39 H -1.9425 1.2031 0.7099 H 1 LIG1 0.2099 40 H 6.9110 -0.4377 7.8528 H 1 LIG1 0.0247 41 H 5.3444 -1.1707 8.1686 H 1 LIG1 0.0247 42 H 6.7996 -2.1598 8.1887 H 1 LIG1 0.0247 43 H 8.1782 -0.9632 5.7415 H 1 LIG1 0.0247 44 H 8.0229 -2.7020 5.9504 H 1 LIG1 0.0247 45 H 7.4763 -1.9322 4.4633 H 1 LIG1 0.0247 46 H 5.9825 0.5185 5.7215 H 1 LIG1 0.0247 47 H 5.3738 -0.5040 4.4387 H 1 LIG1 0.0247 48 H 4.4246 -0.2744 5.9049 H 1 LIG1 0.0247 49 H 4.3524 -6.4495 4.9985 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1296 1.2945 2.1163 O.3 1 LIG1 -0.3889 2 O -1.4403 1.0189 0.8666 O.3 1 LIG1 -0.3889 3 O 2.8763 -3.4001 2.6864 O.3 1 LIG1 -0.4891 4 O 5.8396 -3.6474 2.6416 O.3 1 LIG1 -0.3872 5 N 5.9223 -2.9076 5.6542 N.3 1 LIG1 -0.3088 6 C 0.7276 0.1141 1.4470 C.3 1 LIG1 0.0854 7 C -0.7989 -0.0476 1.5405 C.3 1 LIG1 0.0853 8 C 1.4701 -1.0665 2.0972 C.3 1 LIG1 0.0046 9 C -1.2639 -1.3580 0.8855 C.3 1 LIG1 0.0013 10 C 0.8733 -2.4401 1.8086 C.ar 1 LIG1 0.0001 11 C -0.4238 -2.5711 1.2516 C.ar 1 LIG1 -0.0381 12 C 1.6280 -3.5944 2.1320 C.ar 1 LIG1 0.1241 13 C 5.8784 -1.8979 6.7249 C.3 1 LIG1 0.0108 14 C -0.9548 -3.8531 1.0080 C.ar 1 LIG1 -0.0580 15 C 4.9788 -4.0768 3.6777 C.3 1 LIG1 0.1015 16 C 4.7948 -2.9553 4.7163 C.3 1 LIG1 0.0256 17 C 3.6525 -4.5359 3.0472 C.3 1 LIG1 0.1166 18 C 1.0755 -4.8752 1.8806 C.ar 1 LIG1 -0.0196 19 C -0.2081 -5.0011 1.3210 C.ar 1 LIG1 -0.0580 20 C 7.1613 -2.0507 7.5604 C.3 1 LIG1 -0.0473 21 C 5.8309 -0.4744 6.1337 C.3 1 LIG1 -0.0473 22 C 4.6594 -2.1232 7.6425 C.3 1 LIG1 -0.0473 23 H 1.0138 0.1843 0.3963 H 1 LIG1 0.0622 24 H -1.0980 -0.0396 2.5899 H 1 LIG1 0.0622 25 H 2.5172 -1.0459 1.7921 H 1 LIG1 0.0340 26 H 1.4623 -0.9513 3.1824 H 1 LIG1 0.0340 27 H -2.3085 -1.5475 1.1361 H 1 LIG1 0.0339 28 H -1.2177 -1.2628 -0.2005 H 1 LIG1 0.0339 29 H -1.9398 -3.9597 0.5772 H 1 LIG1 0.0620 30 H 5.4414 -4.9456 4.1483 H 1 LIG1 0.0640 31 H 4.6544 -2.0008 4.2091 H 1 LIG1 0.0451 32 H 3.8757 -3.1535 5.2670 H 1 LIG1 0.0451 33 H 6.0692 -3.8271 6.0576 H 1 LIG1 0.1225 34 H 3.1004 -5.1230 3.7829 H 1 LIG1 0.0723 35 H 3.8411 -5.1768 2.1841 H 1 LIG1 0.0723 36 H 1.6159 -5.7807 2.1096 H 1 LIG1 0.0654 37 H -0.6208 -5.9812 1.1323 H 1 LIG1 0.0619 38 H 2.0567 1.4169 1.9809 H 1 LIG1 0.2099 39 H -2.3720 0.9469 1.0055 H 1 LIG1 0.2099 40 H 7.1955 -1.3258 8.3745 H 1 LIG1 0.0247 41 H 7.2328 -3.0443 8.0048 H 1 LIG1 0.0247 42 H 8.0528 -1.8987 6.9505 H 1 LIG1 0.0247 43 H 5.9157 0.2787 6.9178 H 1 LIG1 0.0247 44 H 6.6491 -0.3086 5.4317 H 1 LIG1 0.0247 45 H 4.8967 -0.2780 5.6076 H 1 LIG1 0.0247 46 H 4.6861 -1.4506 8.5005 H 1 LIG1 0.0247 47 H 3.7167 -1.9379 7.1275 H 1 LIG1 0.0247 48 H 4.6333 -3.1429 8.0287 H 1 LIG1 0.0247 49 H 5.9654 -4.3626 2.0373 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9790 1.4037 2.2597 O.3 1 LIG1 -0.3889 2 O 0.0557 0.1681 -0.2027 O.3 1 LIG1 -0.3889 3 O 2.7911 -3.3455 2.7158 O.3 1 LIG1 -0.4891 4 O 5.7524 -3.5984 2.5817 O.3 1 LIG1 -0.3872 5 N 5.9224 -2.9101 5.6037 N.3 1 LIG1 -0.3088 6 C 0.3445 0.1408 2.2135 C.3 1 LIG1 0.0854 7 C -0.6339 0.0618 1.0306 C.3 1 LIG1 0.0853 8 C 1.3745 -0.9982 2.1942 C.3 1 LIG1 0.0046 9 C -1.4017 -1.2703 1.0468 C.3 1 LIG1 0.0013 10 C 0.7614 -2.3689 1.9196 C.ar 1 LIG1 0.0001 11 C -0.5445 -2.4887 1.3738 C.ar 1 LIG1 -0.0381 12 C 1.5238 -3.5289 2.2019 C.ar 1 LIG1 0.1241 13 C 5.9119 -1.9186 6.6921 C.3 1 LIG1 0.0108 14 C -1.0830 -3.7671 1.1275 C.ar 1 LIG1 -0.0580 15 C 4.9203 -4.0427 3.6347 C.3 1 LIG1 0.1015 16 C 4.7694 -2.9381 4.6964 C.3 1 LIG1 0.0256 17 C 3.5751 -4.4884 3.0354 C.3 1 LIG1 0.1166 18 C 0.9625 -4.8047 1.9450 C.ar 1 LIG1 -0.0196 19 C -0.3334 -4.9205 1.4125 C.ar 1 LIG1 -0.0580 20 C 7.2166 -2.0900 7.4892 C.3 1 LIG1 -0.0473 21 C 5.8537 -0.4852 6.1264 C.3 1 LIG1 -0.0473 22 C 4.7177 -2.1553 7.6390 C.3 1 LIG1 -0.0473 23 H -0.2398 0.0512 3.1304 H 1 LIG1 0.0622 24 H -1.3457 0.8872 1.0755 H 1 LIG1 0.0622 25 H 2.1204 -0.8129 1.4199 H 1 LIG1 0.0340 26 H 1.9094 -1.0154 3.1446 H 1 LIG1 0.0340 27 H -2.1763 -1.2180 1.8127 H 1 LIG1 0.0339 28 H -1.9222 -1.4245 0.1004 H 1 LIG1 0.0339 29 H -2.0772 -3.8666 0.7168 H 1 LIG1 0.0620 30 H 5.3936 -4.9204 4.0774 H 1 LIG1 0.0640 31 H 4.6190 -1.9747 4.2092 H 1 LIG1 0.0451 32 H 3.8649 -3.1422 5.2689 H 1 LIG1 0.0451 33 H 6.0770 -3.8369 5.9872 H 1 LIG1 0.1225 34 H 3.0434 -5.0863 3.7774 H 1 LIG1 0.0723 35 H 3.7366 -5.1155 2.1569 H 1 LIG1 0.0723 36 H 1.5069 -5.7145 2.1459 H 1 LIG1 0.0654 37 H -0.7524 -5.8971 1.2201 H 1 LIG1 0.0619 38 H 1.5452 1.4295 3.0157 H 1 LIG1 0.2099 39 H -0.5769 0.1630 -0.9043 H 1 LIG1 0.2099 40 H 7.2760 -1.3791 8.3142 H 1 LIG1 0.0247 41 H 7.2964 -3.0911 7.9146 H 1 LIG1 0.0247 42 H 8.0916 -1.9306 6.8576 H 1 LIG1 0.0247 43 H 5.9628 0.2543 6.9204 H 1 LIG1 0.0247 44 H 6.6529 -0.3103 5.4052 H 1 LIG1 0.0247 45 H 4.9062 -0.2767 5.6294 H 1 LIG1 0.0247 46 H 4.7705 -1.4973 8.5071 H 1 LIG1 0.0247 47 H 3.7619 -1.9581 7.1533 H 1 LIG1 0.0247 48 H 4.6983 -3.1812 8.0086 H 1 LIG1 0.0247 49 H 5.8536 -4.3017 1.9590 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1802 1.5700 1.9115 O.3 1 LIG1 -0.3889 2 O -1.2252 0.1554 2.7213 O.3 1 LIG1 -0.3889 3 O 2.9003 -3.2000 2.5006 O.3 1 LIG1 -0.4891 4 O 5.7479 -5.0418 3.7681 O.3 1 LIG1 -0.3872 5 N 5.7862 -2.5139 5.4357 N.3 1 LIG1 -0.3088 6 C 0.7721 0.3410 1.3434 C.3 1 LIG1 0.0854 7 C -0.7579 0.1995 1.3842 C.3 1 LIG1 0.0853 8 C 1.4848 -0.8438 2.0119 C.3 1 LIG1 0.0046 9 C -1.2049 -1.0860 0.6688 C.3 1 LIG1 0.0013 10 C 0.9231 -2.2029 1.6024 C.ar 1 LIG1 0.0001 11 C -0.3473 -2.3093 0.9760 C.ar 1 LIG1 -0.0381 12 C 1.6812 -3.3678 1.8763 C.ar 1 LIG1 0.1241 13 C 5.6735 -1.8717 6.7557 C.3 1 LIG1 0.0108 14 C -0.8430 -3.5776 0.6149 C.ar 1 LIG1 -0.0580 15 C 4.9320 -3.9028 3.5773 C.3 1 LIG1 0.1015 16 C 4.6340 -3.2809 4.9520 C.3 1 LIG1 0.0256 17 C 3.6534 -4.3524 2.8537 C.3 1 LIG1 0.1166 18 C 1.1623 -4.6334 1.5051 C.ar 1 LIG1 -0.0196 19 C -0.0914 -4.7350 0.8772 C.ar 1 LIG1 -0.0580 20 C 6.9935 -1.1284 7.0246 C.3 1 LIG1 -0.0473 21 C 4.5127 -0.8566 6.7751 C.3 1 LIG1 -0.0473 22 C 5.4648 -2.9262 7.8617 C.3 1 LIG1 -0.0473 23 H 1.0721 0.3668 0.2948 H 1 LIG1 0.0622 24 H -1.2281 1.0593 0.9052 H 1 LIG1 0.0622 25 H 2.5499 -0.7989 1.7817 H 1 LIG1 0.0340 26 H 1.3967 -0.7675 3.0966 H 1 LIG1 0.0340 27 H -2.2521 -1.3014 0.8861 H 1 LIG1 0.0339 28 H -1.1465 -0.9252 -0.4083 H 1 LIG1 0.0339 29 H -1.8063 -3.6663 0.1338 H 1 LIG1 0.0620 30 H 5.4651 -3.1913 2.9446 H 1 LIG1 0.0640 31 H 3.7719 -2.6211 4.8592 H 1 LIG1 0.0451 32 H 4.3525 -4.0660 5.6536 H 1 LIG1 0.0451 33 H 6.6072 -3.1112 5.4173 H 1 LIG1 0.1225 34 H 3.0709 -5.0138 3.4977 H 1 LIG1 0.0723 35 H 3.9171 -4.9029 1.9489 H 1 LIG1 0.0723 36 H 1.7073 -5.5461 1.6910 H 1 LIG1 0.0654 37 H -0.4780 -5.7040 0.5979 H 1 LIG1 0.0619 38 H 2.1193 1.6406 1.8354 H 1 LIG1 0.2099 39 H -2.1690 0.1158 2.7105 H 1 LIG1 0.2099 40 H 6.9774 -0.6247 7.9918 H 1 LIG1 0.0247 41 H 7.8435 -1.8119 7.0265 H 1 LIG1 0.0247 42 H 7.1838 -0.3695 6.2645 H 1 LIG1 0.0247 43 H 4.4973 -0.2966 7.7108 H 1 LIG1 0.0247 44 H 4.6034 -0.1337 5.9634 H 1 LIG1 0.0247 45 H 3.5407 -1.3411 6.6816 H 1 LIG1 0.0247 46 H 5.4970 -2.4676 8.8506 H 1 LIG1 0.0247 47 H 4.4994 -3.4253 7.7782 H 1 LIG1 0.0247 48 H 6.2396 -3.6933 7.8329 H 1 LIG1 0.0247 49 H 5.9708 -5.3976 2.9215 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1075 1.4317 2.2472 O.3 1 LIG1 -0.3889 2 O -1.5202 1.1801 1.1197 O.3 1 LIG1 -0.3889 3 O 2.9227 -3.2653 2.5292 O.3 1 LIG1 -0.4891 4 O 5.8489 -5.0863 3.6256 O.3 1 LIG1 -0.3872 5 N 5.8375 -2.5449 5.3714 N.3 1 LIG1 -0.3088 6 C 0.4000 0.2062 2.2238 C.3 1 LIG1 0.0854 7 C -0.5393 0.1661 1.0069 C.3 1 LIG1 0.0853 8 C 1.4368 -0.9302 2.1842 C.3 1 LIG1 0.0046 9 C -1.2725 -1.1813 0.9096 C.3 1 LIG1 0.0013 10 C 0.8896 -2.2847 1.7461 C.ar 1 LIG1 0.0001 11 C -0.3834 -2.3944 1.1317 C.ar 1 LIG1 -0.0381 12 C 1.6862 -3.4396 1.9421 C.ar 1 LIG1 0.1241 13 C 5.7093 -1.9084 6.6930 C.3 1 LIG1 0.0108 14 C -0.8593 -3.6574 0.7279 C.ar 1 LIG1 -0.0580 15 C 5.0050 -3.9582 3.5112 C.3 1 LIG1 0.1015 16 C 4.7331 -3.3986 4.9190 C.3 1 LIG1 0.0256 17 C 3.7158 -4.4113 2.8089 C.3 1 LIG1 0.1166 18 C 1.1900 -4.7009 1.5274 C.ar 1 LIG1 -0.0196 19 C -0.0758 -4.8067 0.9250 C.ar 1 LIG1 -0.0580 20 C 6.9829 -1.0797 6.9344 C.3 1 LIG1 -0.0473 21 C 4.4856 -0.9706 6.7353 C.3 1 LIG1 -0.0473 22 C 5.5919 -2.9717 7.8040 C.3 1 LIG1 -0.0473 23 H -0.1942 0.1196 3.1349 H 1 LIG1 0.0622 24 H 0.0422 0.3299 0.0982 H 1 LIG1 0.0622 25 H 2.2304 -0.6776 1.4790 H 1 LIG1 0.0340 26 H 1.9100 -1.0204 3.1630 H 1 LIG1 0.0340 27 H -2.0576 -1.2279 1.6660 H 1 LIG1 0.0339 28 H -1.7692 -1.2643 -0.0581 H 1 LIG1 0.0339 29 H -1.8314 -3.7487 0.2654 H 1 LIG1 0.0620 30 H 5.4990 -3.2103 2.8888 H 1 LIG1 0.0640 31 H 3.8154 -2.8125 4.8864 H 1 LIG1 0.0451 32 H 4.5508 -4.2196 5.6125 H 1 LIG1 0.0451 33 H 6.7067 -3.0668 5.3353 H 1 LIG1 0.1225 34 H 3.1714 -5.1147 3.4415 H 1 LIG1 0.0723 35 H 3.9648 -4.9161 1.8737 H 1 LIG1 0.0723 36 H 1.7636 -5.6059 1.6565 H 1 LIG1 0.0654 37 H -0.4458 -5.7721 0.6124 H 1 LIG1 0.0619 38 H 1.6194 1.4692 3.0405 H 1 LIG1 0.2099 39 H -2.0337 1.1929 0.3267 H 1 LIG1 0.2099 40 H 6.9534 -0.5760 7.9014 H 1 LIG1 0.0247 41 H 7.8760 -1.7058 6.9199 H 1 LIG1 0.0247 42 H 7.1078 -0.3115 6.1701 H 1 LIG1 0.0247 43 H 4.4563 -0.4067 7.6682 H 1 LIG1 0.0247 44 H 4.5100 -0.2485 5.9182 H 1 LIG1 0.0247 45 H 3.5448 -1.5169 6.6685 H 1 LIG1 0.0247 46 H 5.6104 -2.5094 8.7916 H 1 LIG1 0.0247 47 H 4.6608 -3.5347 7.7381 H 1 LIG1 0.0247 48 H 6.4159 -3.6850 7.7629 H 1 LIG1 0.0247 49 H 6.6760 -4.8079 3.9868 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9396 1.4226 2.4404 O.3 1 LIG1 -0.3889 2 O -1.5708 1.1539 1.0741 O.3 1 LIG1 -0.3889 3 O 2.9444 -3.2043 2.5273 O.3 1 LIG1 -0.4891 4 O 5.8926 -4.9684 3.6692 O.3 1 LIG1 -0.3872 5 N 5.8450 -2.5164 5.4472 N.3 1 LIG1 -0.3088 6 C 0.6286 0.3088 1.6245 C.3 1 LIG1 0.0854 7 C -0.8877 0.0528 1.6430 C.3 1 LIG1 0.0853 8 C 1.4205 -0.8972 2.1599 C.3 1 LIG1 0.0046 9 C -1.2542 -1.1951 0.8242 C.3 1 LIG1 0.0013 10 C 0.9147 -2.2585 1.6938 C.ar 1 LIG1 0.0001 11 C -0.3555 -2.3946 1.0789 C.ar 1 LIG1 -0.0381 12 C 1.7256 -3.3997 1.9104 C.ar 1 LIG1 0.1241 13 C 5.7266 -1.9397 6.7966 C.3 1 LIG1 0.0108 14 C -0.8034 -3.6667 0.6712 C.ar 1 LIG1 -0.0580 15 C 5.0232 -3.8605 3.5419 C.3 1 LIG1 0.1015 16 C 4.7210 -3.3144 4.9476 C.3 1 LIG1 0.0256 17 C 3.7539 -4.3357 2.8181 C.3 1 LIG1 0.1166 18 C 1.2564 -4.6708 1.4939 C.ar 1 LIG1 -0.0196 19 C -0.0004 -4.8008 0.8775 C.ar 1 LIG1 -0.0580 20 C 7.0154 -1.1479 7.0779 C.3 1 LIG1 -0.0473 21 C 4.5206 -0.9821 6.8805 C.3 1 LIG1 -0.0473 22 C 5.5869 -3.0511 7.8569 C.3 1 LIG1 -0.0473 23 H 0.9411 0.5182 0.6002 H 1 LIG1 0.0622 24 H -1.2179 -0.0793 2.6746 H 1 LIG1 0.0622 25 H 2.4729 -0.7829 1.8966 H 1 LIG1 0.0340 26 H 1.3745 -0.9107 3.2502 H 1 LIG1 0.0340 27 H -2.2929 -1.4700 1.0121 H 1 LIG1 0.0339 28 H -1.1805 -0.9707 -0.2412 H 1 LIG1 0.0339 29 H -1.7672 -3.7761 0.1957 H 1 LIG1 0.0620 30 H 5.5130 -3.0982 2.9339 H 1 LIG1 0.0640 31 H 3.8280 -2.6921 4.8978 H 1 LIG1 0.0451 32 H 4.4883 -4.1419 5.6176 H 1 LIG1 0.0451 33 H 6.6924 -3.0730 5.3887 H 1 LIG1 0.1225 34 H 3.2123 -5.0502 3.4408 H 1 LIG1 0.0723 35 H 4.0268 -4.8339 1.8861 H 1 LIG1 0.0723 36 H 1.8424 -5.5658 1.6357 H 1 LIG1 0.0654 37 H -0.3492 -5.7733 0.5627 H 1 LIG1 0.0619 38 H 1.8613 1.6116 2.3543 H 1 LIG1 0.2099 39 H -2.5004 1.0146 1.1697 H 1 LIG1 0.2099 40 H 6.9936 -0.6891 8.0671 H 1 LIG1 0.0247 41 H 7.8961 -1.7901 7.0352 H 1 LIG1 0.0247 42 H 7.1568 -0.3477 6.3501 H 1 LIG1 0.0247 43 H 4.4962 -0.4659 7.8408 H 1 LIG1 0.0247 44 H 4.5632 -0.2202 6.1012 H 1 LIG1 0.0247 45 H 3.5706 -1.5072 6.7806 H 1 LIG1 0.0247 46 H 5.6157 -2.6360 8.8649 H 1 LIG1 0.0247 47 H 4.6443 -3.5907 7.7662 H 1 LIG1 0.0247 48 H 6.3956 -3.7789 7.7809 H 1 LIG1 0.0247 49 H 6.1174 -5.2755 2.8042 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8406 1.4742 2.6319 O.3 1 LIG1 -0.3889 2 O 0.0234 0.5182 0.0123 O.3 1 LIG1 -0.3889 3 O 2.8467 -3.2185 2.5453 O.3 1 LIG1 -0.4891 4 O 5.8032 -5.0464 3.5444 O.3 1 LIG1 -0.3872 5 N 5.8211 -2.5380 5.3360 N.3 1 LIG1 -0.3088 6 C 0.2624 0.2023 2.4133 C.3 1 LIG1 0.0854 7 C -0.6867 0.2318 1.2046 C.3 1 LIG1 0.0853 8 C 1.3410 -0.8827 2.2800 C.3 1 LIG1 0.0046 9 C -1.3964 -1.1219 1.0362 C.3 1 LIG1 0.0013 10 C 0.7934 -2.2324 1.8235 C.ar 1 LIG1 0.0001 11 C -0.4948 -2.3362 1.2340 C.ar 1 LIG1 -0.0381 12 C 1.5984 -3.3872 1.9821 C.ar 1 LIG1 0.1241 13 C 5.7194 -1.9256 6.6713 C.3 1 LIG1 0.0108 14 C -0.9732 -3.5950 0.8203 C.ar 1 LIG1 -0.0580 15 C 4.9527 -3.9200 3.4686 C.3 1 LIG1 0.1015 16 C 4.7096 -3.3868 4.8918 C.3 1 LIG1 0.0256 17 C 3.6502 -4.3659 2.7867 C.3 1 LIG1 0.1166 18 C 1.0975 -4.6431 1.5572 C.ar 1 LIG1 -0.0196 19 C -0.1812 -4.7440 0.9817 C.ar 1 LIG1 -0.0580 20 C 6.9957 -1.0976 6.9004 C.3 1 LIG1 -0.0473 21 C 4.4945 -0.9922 6.7562 C.3 1 LIG1 -0.0473 22 C 5.6283 -3.0089 7.7652 C.3 1 LIG1 -0.0473 23 H -0.3365 -0.0243 3.2966 H 1 LIG1 0.0622 24 H -1.4343 1.0158 1.3323 H 1 LIG1 0.0622 25 H 2.0935 -0.5726 1.5536 H 1 LIG1 0.0340 26 H 1.8567 -0.9960 3.2345 H 1 LIG1 0.0340 27 H -2.1890 -1.1961 1.7817 H 1 LIG1 0.0339 28 H -1.8891 -1.1785 0.0645 H 1 LIG1 0.0339 29 H -1.9537 -3.6828 0.3753 H 1 LIG1 0.0620 30 H 5.4301 -3.1591 2.8491 H 1 LIG1 0.0640 31 H 3.7898 -2.8029 4.8894 H 1 LIG1 0.0451 32 H 4.5443 -4.2207 5.5741 H 1 LIG1 0.0451 33 H 6.6907 -3.0565 5.2720 H 1 LIG1 0.1225 34 H 3.1226 -5.0829 3.4184 H 1 LIG1 0.0723 35 H 3.8804 -4.8527 1.8373 H 1 LIG1 0.0723 36 H 1.6770 -5.5478 1.6581 H 1 LIG1 0.0654 37 H -0.5540 -5.7055 0.6607 H 1 LIG1 0.0619 38 H 1.3868 1.4292 3.4016 H 1 LIG1 0.2099 39 H -0.5935 0.5744 -0.7009 H 1 LIG1 0.2099 40 H 6.9855 -0.6114 7.8766 H 1 LIG1 0.0247 41 H 7.8899 -1.7208 6.8558 H 1 LIG1 0.0247 42 H 7.1024 -0.3155 6.1476 H 1 LIG1 0.0247 43 H 4.4836 -0.4452 7.6995 H 1 LIG1 0.0247 44 H 4.4996 -0.2557 5.9518 H 1 LIG1 0.0247 45 H 3.5539 -1.5401 6.6996 H 1 LIG1 0.0247 46 H 5.6666 -2.5643 8.7603 H 1 LIG1 0.0247 47 H 4.6975 -3.5734 7.7089 H 1 LIG1 0.0247 48 H 6.4531 -3.7190 7.6938 H 1 LIG1 0.0247 49 H 6.6374 -4.7707 3.8912 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 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C.ar 1 LIG1 -0.0196 19 C 0.0707 -4.7476 0.7004 C.ar 1 LIG1 -0.0580 20 C 6.7684 -1.1552 7.2753 C.3 1 LIG1 -0.0473 21 C 4.2929 -0.9508 6.9282 C.3 1 LIG1 -0.0473 22 C 5.2648 -3.0289 7.9808 C.3 1 LIG1 -0.0473 23 H 1.0958 0.4047 0.3486 H 1 LIG1 0.0622 24 H -1.2492 1.0050 0.8813 H 1 LIG1 0.0622 25 H 2.5448 -0.7692 1.8573 H 1 LIG1 0.0340 26 H 1.3359 -0.8203 3.1206 H 1 LIG1 0.0340 27 H -2.1962 -1.3832 0.7346 H 1 LIG1 0.0339 28 H -1.0486 -0.9271 -0.4960 H 1 LIG1 0.0339 29 H -1.6438 -3.7048 -0.0797 H 1 LIG1 0.0620 30 H 5.4817 -3.1124 3.0622 H 1 LIG1 0.0640 31 H 3.6912 -2.6652 4.9202 H 1 LIG1 0.0451 32 H 4.2840 -4.1198 5.6875 H 1 LIG1 0.0451 33 H 6.5148 -3.0882 5.5833 H 1 LIG1 0.1225 34 H 3.1258 -5.0262 3.4456 H 1 LIG1 0.0723 35 H 4.0331 -4.8330 1.9400 H 1 LIG1 0.0723 36 H 1.8576 -5.5332 1.5637 H 1 LIG1 0.0654 37 H -0.2727 -5.7170 0.3707 H 1 LIG1 0.0619 38 H 2.0352 1.6526 1.9775 H 1 LIG1 0.2099 39 H -2.2362 -0.0314 2.6095 H 1 LIG1 0.2099 40 H 6.6953 -0.6883 8.2583 H 1 LIG1 0.0247 41 H 7.6393 -1.8118 7.2898 H 1 LIG1 0.0247 42 H 6.9661 -0.3631 6.5518 H 1 LIG1 0.0247 43 H 4.2199 -0.4265 7.8817 H 1 LIG1 0.0247 44 H 4.3944 -0.1959 6.1475 H 1 LIG1 0.0247 45 H 3.3419 -1.4612 6.7755 H 1 LIG1 0.0247 46 H 5.2403 -2.6064 8.9859 H 1 LIG1 0.0247 47 H 4.3204 -3.5539 7.8378 H 1 LIG1 0.0247 48 H 6.0644 -3.7703 7.9583 H 1 LIG1 0.0247 49 H 6.0586 -5.2999 2.9829 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9684 1.4284 2.2874 O.3 1 LIG1 -0.3889 2 O -1.5826 1.0991 1.0133 O.3 1 LIG1 -0.3889 3 O 2.9623 -3.1965 2.5568 O.3 1 LIG1 -0.4891 4 O 5.9187 -4.9153 3.7448 O.3 1 LIG1 -0.3872 5 N 5.7437 -2.5174 5.5898 N.3 1 LIG1 -0.3088 6 C 0.3151 0.1762 2.1970 C.3 1 LIG1 0.0854 7 C -0.5554 0.1292 0.9302 C.3 1 LIG1 0.0853 8 C 1.3994 -0.9158 2.1875 C.3 1 LIG1 0.0046 9 C -1.2250 -1.2440 0.7617 C.3 1 LIG1 0.0013 10 C 0.9341 -2.2797 1.6879 C.ar 1 LIG1 0.0001 11 C -0.2984 -2.4251 1.0026 C.ar 1 LIG1 -0.0381 12 C 1.7674 -3.4057 1.8990 C.ar 1 LIG1 0.1241 13 C 5.5650 -1.9843 6.9504 C.3 1 LIG1 0.0108 14 C -0.6983 -3.6954 0.5431 C.ar 1 LIG1 -0.0580 15 C 5.0237 -3.8278 3.6208 C.3 1 LIG1 0.1015 16 C 4.6607 -3.3324 5.0309 C.3 1 LIG1 0.0256 17 C 3.7922 -4.3146 2.8416 C.3 1 LIG1 0.1166 18 C 1.3478 -4.6748 1.4276 C.ar 1 LIG1 -0.0196 19 C 0.1215 -4.8165 0.7548 C.ar 1 LIG1 -0.0580 20 C 6.8200 -1.1643 7.2964 C.3 1 LIG1 -0.0473 21 C 4.3290 -1.0647 7.0218 C.3 1 LIG1 -0.0473 22 C 5.4244 -3.1299 7.9734 C.3 1 LIG1 -0.0473 23 H -0.3228 0.0423 3.0722 H 1 LIG1 0.0622 24 H 0.0664 0.3398 0.0586 H 1 LIG1 0.0622 25 H 2.2185 -0.6128 1.5332 H 1 LIG1 0.0340 26 H 1.8225 -1.0121 3.1883 H 1 LIG1 0.0340 27 H -2.0463 -1.3422 1.4734 H 1 LIG1 0.0339 28 H -1.6658 -1.3221 -0.2331 H 1 LIG1 0.0339 29 H -1.6395 -3.8142 0.0263 H 1 LIG1 0.0620 30 H 5.5117 -3.0347 3.0519 H 1 LIG1 0.0640 31 H 3.7516 -2.7349 4.9697 H 1 LIG1 0.0451 32 H 4.4314 -4.1857 5.6689 H 1 LIG1 0.0451 33 H 6.6088 -3.0471 5.5432 H 1 LIG1 0.1225 34 H 3.2504 -5.0612 3.4252 H 1 LIG1 0.0723 35 H 4.1085 -4.7776 1.9052 H 1 LIG1 0.0723 36 H 1.9509 -5.5589 1.5660 H 1 LIG1 0.0654 37 H -0.1902 -5.7876 0.3994 H 1 LIG1 0.0619 38 H 1.4347 1.4667 3.1083 H 1 LIG1 0.2099 39 H -2.0532 1.1114 0.1941 H 1 LIG1 0.2099 40 H 6.7528 -0.7357 8.2970 H 1 LIG1 0.0247 41 H 7.7203 -1.7793 7.2645 H 1 LIG1 0.0247 42 H 6.9608 -0.3393 6.5968 H 1 LIG1 0.0247 43 H 4.2585 -0.5778 7.9950 H 1 LIG1 0.0247 44 H 4.3740 -0.2793 6.2663 H 1 LIG1 0.0247 45 H 3.3987 -1.6138 6.8758 H 1 LIG1 0.0247 46 H 5.4085 -2.7441 8.9933 H 1 LIG1 0.0247 47 H 4.5017 -3.6936 7.8364 H 1 LIG1 0.0247 48 H 6.2565 -3.8316 7.9034 H 1 LIG1 0.0247 49 H 6.1803 -5.1900 2.8791 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8488 1.3779 2.5150 O.3 1 LIG1 -0.3889 2 O -1.5948 1.0854 1.0371 O.3 1 LIG1 -0.3889 3 O 2.9839 -3.1910 2.5334 O.3 1 LIG1 -0.4891 4 O 5.9306 -4.9099 3.7461 O.3 1 LIG1 -0.3872 5 N 5.7365 -2.5172 5.5947 N.3 1 LIG1 -0.3088 6 C 0.6043 0.2843 1.6506 C.3 1 LIG1 0.0854 7 C -0.9032 -0.0148 1.5975 C.3 1 LIG1 0.0853 8 C 1.4092 -0.9165 2.1785 C.3 1 LIG1 0.0046 9 C -1.1990 -1.2439 0.7234 C.3 1 LIG1 0.0013 10 C 0.9629 -2.2749 1.6474 C.ar 1 LIG1 0.0001 11 C -0.2766 -2.4257 0.9760 C.ar 1 LIG1 -0.0381 12 C 1.7975 -3.3996 1.8603 C.ar 1 LIG1 0.1241 13 C 5.5438 -1.9866 6.9544 C.3 1 LIG1 0.0108 14 C -0.6699 -3.6953 0.5088 C.ar 1 LIG1 -0.0580 15 C 5.0360 -3.8226 3.6154 C.3 1 LIG1 0.1015 16 C 4.6588 -3.3303 5.0228 C.3 1 LIG1 0.0256 17 C 3.8128 -4.3087 2.8229 C.3 1 LIG1 0.1166 18 C 1.3833 -4.6685 1.3834 C.ar 1 LIG1 -0.0196 19 C 0.1570 -4.8128 0.7112 C.ar 1 LIG1 -0.0580 20 C 6.7957 -1.1684 7.3153 C.3 1 LIG1 -0.0473 21 C 4.3079 -1.0659 7.0143 C.3 1 LIG1 -0.0473 22 C 5.3913 -3.1340 7.9736 C.3 1 LIG1 -0.0473 23 H 0.9519 0.5373 0.6477 H 1 LIG1 0.0622 24 H -1.2710 -0.1913 2.6095 H 1 LIG1 0.0622 25 H 2.4675 -0.7638 1.9629 H 1 LIG1 0.0340 26 H 1.3195 -0.9683 3.2649 H 1 LIG1 0.0340 27 H -2.2361 -1.5541 0.8585 H 1 LIG1 0.0339 28 H -1.0884 -0.9814 -0.3300 H 1 LIG1 0.0339 29 H -1.6100 -3.8156 -0.0098 H 1 LIG1 0.0620 30 H 5.5291 -3.0280 3.0531 H 1 LIG1 0.0640 31 H 3.7507 -2.7321 4.9537 H 1 LIG1 0.0451 32 H 4.4224 -4.1849 5.6565 H 1 LIG1 0.0451 33 H 6.6016 -3.0477 5.5564 H 1 LIG1 0.1225 34 H 3.2662 -5.0578 3.3989 H 1 LIG1 0.0723 35 H 4.1390 -4.7684 1.8883 H 1 LIG1 0.0723 36 H 1.9891 -5.5510 1.5202 H 1 LIG1 0.0654 37 H -0.1500 -5.7835 0.3507 H 1 LIG1 0.0619 38 H 1.7673 1.5956 2.4736 H 1 LIG1 0.2099 39 H -2.5230 0.9167 1.0893 H 1 LIG1 0.2099 40 H 6.7183 -0.7416 8.3160 H 1 LIG1 0.0247 41 H 7.6958 -1.7842 7.2918 H 1 LIG1 0.0247 42 H 6.9448 -0.3422 6.6188 H 1 LIG1 0.0247 43 H 4.2275 -0.5807 7.9876 H 1 LIG1 0.0247 44 H 4.3616 -0.2792 6.2608 H 1 LIG1 0.0247 45 H 3.3787 -1.6138 6.8575 H 1 LIG1 0.0247 46 H 5.3647 -2.7500 8.9940 H 1 LIG1 0.0247 47 H 4.4695 -3.6966 7.8257 H 1 LIG1 0.0247 48 H 6.2234 -3.8363 7.9113 H 1 LIG1 0.0247 49 H 6.2007 -5.1828 2.8825 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6646 1.4479 2.6652 O.3 1 LIG1 -0.3889 2 O 0.0415 0.5323 -0.0213 O.3 1 LIG1 -0.3889 3 O 2.8883 -3.1459 2.5692 O.3 1 LIG1 -0.4891 4 O 5.8875 -4.8568 3.6569 O.3 1 LIG1 -0.3872 5 N 5.7268 -2.5032 5.5584 N.3 1 LIG1 -0.3088 6 C 0.1592 0.1583 2.3804 C.3 1 LIG1 0.0854 7 C -0.7207 0.1802 1.1202 C.3 1 LIG1 0.0853 8 C 1.2926 -0.8733 2.2811 C.3 1 LIG1 0.0046 9 C -1.3564 -1.1983 0.8758 C.3 1 LIG1 0.0013 10 C 0.8349 -2.2321 1.7576 C.ar 1 LIG1 0.0001 11 C -0.4118 -2.3761 1.0922 C.ar 1 LIG1 -0.0381 12 C 1.6829 -3.3537 1.9306 C.ar 1 LIG1 0.1241 13 C 5.5716 -2.0027 6.9342 C.3 1 LIG1 0.0108 14 C -0.8070 -3.6423 0.6175 C.ar 1 LIG1 -0.0580 15 C 4.9783 -3.7769 3.5759 C.3 1 LIG1 0.1015 16 C 4.6402 -3.3166 5.0039 C.3 1 LIG1 0.0256 17 C 3.7358 -4.2606 2.8125 C.3 1 LIG1 0.1166 18 C 1.2656 -4.6176 1.4435 C.ar 1 LIG1 -0.0196 19 C 0.0274 -4.7588 0.7929 C.ar 1 LIG1 -0.0580 20 C 6.8256 -1.1778 7.2723 C.3 1 LIG1 -0.0473 21 C 4.3285 -1.0976 7.0521 C.3 1 LIG1 -0.0473 22 C 5.4640 -3.1723 7.9337 C.3 1 LIG1 -0.0473 23 H -0.4775 -0.1203 3.2214 H 1 LIG1 0.0622 24 H -1.5096 0.9261 1.2251 H 1 LIG1 0.0622 25 H 2.0699 -0.5087 1.6082 H 1 LIG1 0.0340 26 H 1.7578 -0.9914 3.2605 H 1 LIG1 0.0340 27 H -2.1849 -1.3296 1.5727 H 1 LIG1 0.0339 28 H -1.7910 -1.2485 -0.1236 H 1 LIG1 0.0339 29 H -1.7557 -3.7608 0.1146 H 1 LIG1 0.0620 30 H 5.4455 -2.9662 3.0144 H 1 LIG1 0.0640 31 H 3.7242 -2.7271 4.9749 H 1 LIG1 0.0451 32 H 4.4326 -4.1861 5.6273 H 1 LIG1 0.0451 33 H 6.5959 -3.0228 5.4816 H 1 LIG1 0.1225 34 H 3.2144 -5.0252 3.3912 H 1 LIG1 0.0723 35 H 4.0369 -4.7000 1.8599 H 1 LIG1 0.0723 36 H 1.8796 -5.4982 1.5531 H 1 LIG1 0.0654 37 H -0.2816 -5.7261 0.4250 H 1 LIG1 0.0619 38 H 1.1677 1.4052 3.4639 H 1 LIG1 0.2099 39 H -0.5363 0.5826 -0.7670 H 1 LIG1 0.2099 40 H 6.7754 -0.7724 8.2836 H 1 LIG1 0.0247 41 H 7.7310 -1.7827 7.2077 H 1 LIG1 0.0247 42 H 6.9435 -0.3360 6.5887 H 1 LIG1 0.0247 43 H 4.2737 -0.6335 8.0374 H 1 LIG1 0.0247 44 H 4.3498 -0.2951 6.3138 H 1 LIG1 0.0247 45 H 3.4007 -1.6528 6.9132 H 1 LIG1 0.0247 46 H 5.4658 -2.8096 8.9622 H 1 LIG1 0.0247 47 H 4.5440 -3.7423 7.8034 H 1 LIG1 0.0247 48 H 6.3012 -3.8637 7.8304 H 1 LIG1 0.0247 49 H 6.1334 -5.1095 2.7801 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9850 1.3960 2.1261 O.3 1 LIG1 -0.3889 2 O -1.3846 -0.1704 2.7395 O.3 1 LIG1 -0.3889 3 O 2.9121 -3.3059 2.5912 O.3 1 LIG1 -0.4891 4 O 5.8894 -3.3943 2.8357 O.3 1 LIG1 -0.3872 5 N 5.6807 -2.9027 5.8215 N.3 1 LIG1 -0.3088 6 C 0.6697 0.1772 1.4819 C.3 1 LIG1 0.0854 7 C -0.8512 -0.0400 1.4331 C.3 1 LIG1 0.0853 8 C 1.4058 -1.0023 2.1341 C.3 1 LIG1 0.0046 9 C -1.1946 -1.3100 0.6371 C.3 1 LIG1 0.0013 10 C 0.9364 -2.3655 1.6328 C.ar 1 LIG1 0.0001 11 C -0.2923 -2.5033 0.9337 C.ar 1 LIG1 -0.0381 12 C 1.7387 -3.5035 1.8928 C.ar 1 LIG1 0.1241 13 C 5.4972 -1.9870 6.9599 C.3 1 LIG1 0.0108 14 C -0.7019 -3.7753 0.4873 C.ar 1 LIG1 -0.0580 15 C 4.9497 -3.9774 3.7144 C.3 1 LIG1 0.1015 16 C 4.5995 -2.9816 4.8328 C.3 1 LIG1 0.0256 17 C 3.7267 -4.4306 2.8988 C.3 1 LIG1 0.1166 18 C 1.3065 -4.7735 1.4356 C.ar 1 LIG1 -0.0196 19 C 0.0942 -4.9057 0.7360 C.ar 1 LIG1 -0.0580 20 C 6.7521 -2.0882 7.8443 C.3 1 LIG1 -0.0473 21 C 5.3424 -0.5317 6.4735 C.3 1 LIG1 -0.0473 22 C 4.2666 -2.3916 7.7969 C.3 1 LIG1 -0.0473 23 H 1.0222 0.2673 0.4533 H 1 LIG1 0.0622 24 H -1.3390 0.8179 0.9685 H 1 LIG1 0.0622 25 H 2.4780 -0.8948 1.9649 H 1 LIG1 0.0340 26 H 1.2572 -0.9826 3.2146 H 1 LIG1 0.0340 27 H -2.2391 -1.5864 0.7880 H 1 LIG1 0.0339 28 H -1.0894 -1.0949 -0.4269 H 1 LIG1 0.0339 29 H -1.6328 -3.8876 -0.0493 H 1 LIG1 0.0620 30 H 5.4136 -4.8665 4.1438 H 1 LIG1 0.0640 31 H 4.3804 -2.0048 4.4016 H 1 LIG1 0.0451 32 H 3.6850 -3.3226 5.3175 H 1 LIG1 0.0451 33 H 5.8908 -3.8335 6.1679 H 1 LIG1 0.1225 34 H 3.1469 -5.1330 3.4998 H 1 LIG1 0.0723 35 H 4.0438 -4.9502 1.9929 H 1 LIG1 0.0723 36 H 1.8873 -5.6662 1.6093 H 1 LIG1 0.0654 37 H -0.2266 -5.8777 0.3913 H 1 LIG1 0.0619 38 H 1.9218 1.5164 2.1015 H 1 LIG1 0.2099 39 H -2.3233 -0.2554 2.6756 H 1 LIG1 0.2099 40 H 6.6834 -1.4289 8.7104 H 1 LIG1 0.0247 41 H 6.8973 -3.1028 8.2174 H 1 LIG1 0.0247 42 H 7.6507 -1.8092 7.2925 H 1 LIG1 0.0247 43 H 5.3245 0.1625 7.3143 H 1 LIG1 0.0247 44 H 6.1698 -0.2389 5.8261 H 1 LIG1 0.0247 45 H 4.4163 -0.3786 5.9194 H 1 LIG1 0.0247 46 H 4.1926 -1.7868 8.7014 H 1 LIG1 0.0247 47 H 3.3338 -2.2541 7.2499 H 1 LIG1 0.0247 48 H 4.3202 -3.4359 8.1069 H 1 LIG1 0.0247 49 H 6.6096 -3.0684 3.3545 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8449 1.2575 2.4081 O.3 1 LIG1 -0.3889 2 O -1.6839 0.8858 1.1019 O.3 1 LIG1 -0.3889 3 O 2.9443 -3.3216 2.6367 O.3 1 LIG1 -0.4891 4 O 5.9284 -3.2782 2.8013 O.3 1 LIG1 -0.3872 5 N 5.7795 -2.9027 5.8076 N.3 1 LIG1 -0.3088 6 C 0.2224 -0.0085 2.2939 C.3 1 LIG1 0.0854 7 C -0.6333 -0.0586 1.0171 C.3 1 LIG1 0.0853 8 C 1.3321 -1.0745 2.2818 C.3 1 LIG1 0.0046 9 C -1.2685 -1.4447 0.8230 C.3 1 LIG1 0.0013 10 C 0.9047 -2.4418 1.7583 C.ar 1 LIG1 0.0001 11 C -0.3165 -2.6067 1.0572 C.ar 1 LIG1 -0.0381 12 C 1.7629 -3.5503 1.9617 C.ar 1 LIG1 0.1241 13 C 5.5852 -2.0380 6.9835 C.3 1 LIG1 0.0108 14 C -0.6803 -3.8794 0.5747 C.ar 1 LIG1 -0.0580 15 C 5.0412 -3.9354 3.6822 C.3 1 LIG1 0.1015 16 C 4.6764 -2.9972 4.8448 C.3 1 LIG1 0.0256 17 C 3.8184 -4.4166 2.8825 C.3 1 LIG1 0.1166 18 C 1.3794 -4.8221 1.4675 C.ar 1 LIG1 -0.0196 19 C 0.1641 -4.9833 0.7792 C.ar 1 LIG1 -0.0580 20 C 6.8674 -2.1112 7.8308 C.3 1 LIG1 -0.0473 21 C 5.3497 -0.5752 6.5554 C.3 1 LIG1 -0.0473 22 C 4.3983 -2.5301 7.8366 C.3 1 LIG1 -0.0473 23 H -0.4214 -0.1691 3.1601 H 1 LIG1 0.0622 24 H -0.0075 0.1783 0.1552 H 1 LIG1 0.0622 25 H 2.1512 -0.7436 1.6412 H 1 LIG1 0.0340 26 H 1.7463 -1.1750 3.2860 H 1 LIG1 0.0340 27 H -2.0943 -1.5721 1.5248 H 1 LIG1 0.0339 28 H -1.6974 -1.5193 -0.1772 H 1 LIG1 0.0339 29 H -1.6128 -4.0131 0.0458 H 1 LIG1 0.0620 30 H 5.5573 -4.8163 4.0667 H 1 LIG1 0.0640 31 H 4.4011 -2.0172 4.4554 H 1 LIG1 0.0451 32 H 3.7922 -3.3977 5.3401 H 1 LIG1 0.0451 33 H 6.0423 -3.8343 6.1137 H 1 LIG1 0.1225 34 H 3.2884 -5.1661 3.4724 H 1 LIG1 0.0723 35 H 4.1342 -4.8887 1.9505 H 1 LIG1 0.0723 36 H 2.0018 -5.6934 1.6009 H 1 LIG1 0.0654 37 H -0.1200 -5.9563 0.4064 H 1 LIG1 0.0619 38 H 1.3033 1.2948 3.2334 H 1 LIG1 0.2099 39 H -2.1456 0.8984 0.2776 H 1 LIG1 0.2099 40 H 6.7922 -1.4872 8.7221 H 1 LIG1 0.0247 41 H 7.0698 -3.1305 8.1622 H 1 LIG1 0.0247 42 H 7.7366 -1.7704 7.2665 H 1 LIG1 0.0247 43 H 5.3228 0.0869 7.4215 H 1 LIG1 0.0247 44 H 6.1446 -0.2206 5.8982 H 1 LIG1 0.0247 45 H 4.4027 -0.4465 6.0314 H 1 LIG1 0.0247 46 H 4.3214 -1.9621 8.7645 H 1 LIG1 0.0247 47 H 3.4454 -2.4175 7.3195 H 1 LIG1 0.0247 48 H 4.5090 -3.5810 8.1064 H 1 LIG1 0.0247 49 H 6.6471 -2.9374 3.3125 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7354 1.2048 2.6229 O.3 1 LIG1 -0.3889 2 O -1.6873 0.8782 1.1177 O.3 1 LIG1 -0.3889 3 O 2.9635 -3.3174 2.6142 O.3 1 LIG1 -0.4891 4 O 5.9449 -3.2716 2.8067 O.3 1 LIG1 -0.3872 5 N 5.7688 -2.9056 5.8122 N.3 1 LIG1 -0.3088 6 C 0.5219 0.1157 1.7447 C.3 1 LIG1 0.0854 7 C -0.9785 -0.2138 1.6730 C.3 1 LIG1 0.0853 8 C 1.3456 -1.0739 2.2685 C.3 1 LIG1 0.0046 9 C -1.2403 -1.4390 0.7827 C.3 1 LIG1 0.0013 10 C 0.9335 -2.4349 1.7170 C.ar 1 LIG1 0.0001 11 C -0.2953 -2.6038 1.0306 C.ar 1 LIG1 -0.0381 12 C 1.7903 -3.5437 1.9245 C.ar 1 LIG1 0.1241 13 C 5.5630 -2.0446 6.9889 C.3 1 LIG1 0.0108 14 C -0.6558 -3.8756 0.5432 C.ar 1 LIG1 -0.0580 15 C 5.0507 -3.9328 3.6773 C.3 1 LIG1 0.1015 16 C 4.6742 -2.9990 4.8397 C.3 1 LIG1 0.0256 17 C 3.8358 -4.4127 2.8648 C.3 1 LIG1 0.1166 18 C 1.4091 -4.8151 1.4274 C.ar 1 LIG1 -0.0196 19 C 0.1932 -4.9774 0.7404 C.ar 1 LIG1 -0.0580 20 C 6.8378 -2.1182 7.8470 C.3 1 LIG1 -0.0473 21 C 5.3287 -0.5810 6.5630 C.3 1 LIG1 -0.0473 22 C 4.3695 -2.5411 7.8302 C.3 1 LIG1 -0.0473 23 H 0.8744 0.3862 0.7481 H 1 LIG1 0.0622 24 H -1.3526 -0.4090 2.6792 H 1 LIG1 0.0622 25 H 2.4029 -0.8971 2.0666 H 1 LIG1 0.0340 26 H 1.2450 -1.1400 3.3532 H 1 LIG1 0.0340 27 H -2.2717 -1.7726 0.9047 H 1 LIG1 0.0339 28 H -1.1258 -1.1623 -0.2666 H 1 LIG1 0.0339 29 H -1.5875 -4.0096 0.0130 H 1 LIG1 0.0620 30 H 5.5643 -4.8144 4.0635 H 1 LIG1 0.0640 31 H 4.4004 -2.0182 4.4510 H 1 LIG1 0.0451 32 H 3.7864 -3.4025 5.3261 H 1 LIG1 0.0451 33 H 6.0303 -3.8376 6.1179 H 1 LIG1 0.1225 34 H 3.3007 -5.1643 3.4475 H 1 LIG1 0.0723 35 H 4.1606 -4.8818 1.9344 H 1 LIG1 0.0723 36 H 2.0321 -5.6860 1.5609 H 1 LIG1 0.0654 37 H -0.0887 -5.9499 0.3645 H 1 LIG1 0.0619 38 H 1.6492 1.4430 2.5909 H 1 LIG1 0.2099 39 H -2.6122 0.6894 1.1579 H 1 LIG1 0.2099 40 H 6.7539 -1.4970 8.7395 H 1 LIG1 0.0247 41 H 7.0390 -3.1382 8.1771 H 1 LIG1 0.0247 42 H 7.7113 -1.7744 7.2913 H 1 LIG1 0.0247 43 H 5.2934 0.0786 7.4308 H 1 LIG1 0.0247 44 H 6.1287 -0.2232 5.9137 H 1 LIG1 0.0247 45 H 4.3860 -0.4521 6.0313 H 1 LIG1 0.0247 46 H 4.2836 -1.9759 8.7590 H 1 LIG1 0.0247 47 H 3.4209 -2.4284 7.3051 H 1 LIG1 0.0247 48 H 4.4794 -3.5926 8.0978 H 1 LIG1 0.0247 49 H 6.6589 -2.9323 3.3255 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE NADOLOL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1986 1.1103 3.0624 O.3 1 LIG1 -0.3889 2 O -0.2718 0.3992 0.2846 O.3 1 LIG1 -0.3889 3 O 3.0179 -3.1142 2.5603 O.3 1 LIG1 -0.4891 4 O 5.9611 -2.7065 2.7092 O.3 1 LIG1 -0.3872 5 N 5.7941 -2.8146 5.8067 N.3 1 LIG1 -0.3088 6 C -0.1267 -0.1992 2.6390 C.3 1 LIG1 0.0854 7 C -0.9901 -0.1656 1.3677 C.3 1 LIG1 0.0853 8 C 1.1356 -1.0560 2.4632 C.3 1 LIG1 0.0046 9 C -1.4327 -1.5841 0.9723 C.3 1 LIG1 0.0013 10 C 0.8691 -2.4029 1.7961 C.ar 1 LIG1 0.0001 11 C -0.3405 -2.6420 1.0909 C.ar 1 LIG1 -0.0381 12 C 1.8585 -3.4136 1.8749 C.ar 1 LIG1 0.1241 13 C 5.4941 -2.1677 7.0948 C.3 1 LIG1 0.0108 14 C -0.5572 -3.8938 0.4820 C.ar 1 LIG1 -0.0580 15 C 5.1932 -3.5731 3.5204 C.3 1 LIG1 0.1015 16 C 4.7324 -2.8413 4.7941 C.3 1 LIG1 0.0256 17 C 4.0226 -4.1136 2.6808 C.3 1 LIG1 0.1166 18 C 1.6197 -4.6649 1.2537 C.ar 1 LIG1 -0.0196 19 C 0.4181 -4.9016 0.5635 C.ar 1 LIG1 -0.0580 20 C 6.7553 -2.2683 7.9702 C.3 1 LIG1 -0.0473 21 C 5.1414 -0.6803 6.8916 C.3 1 LIG1 -0.0473 22 C 4.3336 -2.8862 7.8131 C.3 1 LIG1 -0.0473 23 H -0.7280 -0.6438 3.4334 H 1 LIG1 0.0622 24 H -1.8730 0.4544 1.5288 H 1 LIG1 0.0622 25 H 1.8635 -0.5251 1.8481 H 1 LIG1 0.0340 26 H 1.6034 -1.2108 3.4362 H 1 LIG1 0.0340 27 H -2.2424 -1.8947 1.6337 H 1 LIG1 0.0339 28 H -1.8478 -1.5890 -0.0367 H 1 LIG1 0.0339 29 H -1.4765 -4.0849 -0.0522 H 1 LIG1 0.0620 30 H 5.8283 -4.4189 3.7879 H 1 LIG1 0.0640 31 H 4.3937 -1.8366 4.5415 H 1 LIG1 0.0451 32 H 3.8673 -3.3707 5.1925 H 1 LIG1 0.0451 33 H 6.1346 -3.7568 5.9686 H 1 LIG1 0.1225 34 H 3.5997 -4.9815 3.1896 H 1 LIG1 0.0723 35 H 4.3740 -4.4414 1.7008 H 1 LIG1 0.0723 36 H 2.3448 -5.4633 1.2897 H 1 LIG1 0.0654 37 H 0.2453 -5.8585 0.0934 H 1 LIG1 0.0619 38 H 0.6985 1.0535 3.8621 H 1 LIG1 0.2099 39 H -0.8442 0.4477 -0.4653 H 1 LIG1 0.2099 40 H 6.6027 -1.8024 8.9444 H 1 LIG1 0.0247 41 H 7.0380 -3.3071 8.1458 H 1 LIG1 0.0247 42 H 7.6053 -1.7715 7.5005 H 1 LIG1 0.0247 43 H 5.0322 -0.1689 7.8486 H 1 LIG1 0.0247 44 H 5.9193 -0.1609 6.3306 H 1 LIG1 0.0247 45 H 4.2015 -0.5495 6.3553 H 1 LIG1 0.0247 46 H 4.1842 -2.4828 8.8152 H 1 LIG1 0.0247 47 H 3.3876 -2.7707 7.2839 H 1 LIG1 0.0247 48 H 4.5288 -3.9541 7.9176 H 1 LIG1 0.0247 49 H 6.2564 -3.1852 1.9502 H 1 LIG1 0.2100 @BOND 1 1 38 1 2 1 6 1 3 2 39 1 4 2 7 1 5 3 12 1 6 3 17 1 7 4 49 1 8 4 15 1 9 5 13 1 10 5 16 1 11 5 33 1 12 6 7 1 13 6 8 1 14 6 23 1 15 7 9 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 11 ar 24 10 12 ar 25 11 14 ar 26 12 18 ar 27 13 20 1 28 13 21 1 29 13 22 1 30 14 19 ar 31 14 29 1 32 15 16 1 33 15 17 1 34 15 30 1 35 16 31 1 36 16 32 1 37 17 34 1 38 17 35 1 39 18 19 ar 40 18 36 1 41 19 37 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.1991 -2.2594 1.2583 F 1 LIG1 -0.1656 2 F -5.4413 -1.6665 -0.3981 F 1 LIG1 -0.1656 3 F -4.3857 -3.5498 -0.4576 F 1 LIG1 -0.1656 4 O4* 0.1790 1.4820 0.0330 O.3 1 LIG1 -0.3483 5 O3* 3.6465 0.7364 -0.0856 O.3 1 LIG1 -0.3890 6 O5* 1.2800 4.3257 0.3422 O.3 1 LIG1 -0.3924 7 O -0.0493 0.3000 -2.6384 O.2 1 LIG1 -0.2464 8 O -4.0133 -1.8788 -2.9501 O.2 1 LIG1 -0.2671 9 N -0.9636 -0.4679 -0.6428 N.ar 1 LIG1 -0.2734 10 N -2.0287 -0.8015 -2.7557 N.ar 1 LIG1 -0.2744 11 C1* 0.1458 0.1017 0.2159 C.3 1 LIG1 0.1422 12 C3* 2.3070 0.8034 -0.5312 C.3 1 LIG1 0.0876 13 C2* 1.5385 -0.4487 -0.1349 C.3 1 LIG1 0.0214 14 C4* 1.5239 1.9272 0.1548 C.3 1 LIG1 0.1100 15 C5* 1.6854 3.2924 -0.5307 C.3 1 LIG1 0.0729 16 C -2.0543 -1.0927 -0.0519 C.ar 1 LIG1 0.0288 17 C -0.9512 -0.2852 -2.0422 C.ar 1 LIG1 0.3313 18 C -3.1117 -1.5945 -0.7446 C.ar 1 LIG1 0.1352 19 C -3.1280 -1.4626 -2.2055 C.ar 1 LIG1 0.2657 20 C -4.3012 -2.2764 -0.0714 C.3 1 LIG1 0.4237 21 H1* -0.1202 -0.1113 1.2522 H 1 LIG1 0.0840 22 H3* 2.2856 0.9300 -1.6140 H 1 LIG1 0.0621 23 H2*1 1.9544 -0.9121 0.7610 H 1 LIG1 0.0335 24 H2*2 1.5064 -1.1996 -0.9249 H 1 LIG1 0.0335 25 H4* 1.7941 1.9766 1.2120 H 1 LIG1 0.0646 26 H5*1 2.7333 3.4650 -0.7778 H 1 LIG1 0.0584 27 H5*2 1.1209 3.3358 -1.4629 H 1 LIG1 0.0584 28 H -2.0588 -1.1881 1.0236 H 1 LIG1 0.0819 29 H3* 4.0770 0.0214 -0.5295 H 1 LIG1 0.2099 30 H -2.0176 -0.6809 -3.7577 H 1 LIG1 0.1734 31 H5* 1.3921 5.1540 -0.0988 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.8621 -3.3475 -2.9772 F 1 LIG1 -0.1656 2 F -2.1598 -4.2239 -1.9909 F 1 LIG1 -0.1656 3 F -4.0225 -4.0115 -0.9283 F 1 LIG1 -0.1656 4 O4* 0.7435 0.8857 -1.2385 O.3 1 LIG1 -0.3483 5 O3* 1.9122 2.1825 1.8764 O.3 1 LIG1 -0.3890 6 O5* 2.0601 3.4591 -2.2486 O.3 1 LIG1 -0.3924 7 O -1.8312 1.7253 -0.1297 O.2 1 LIG1 -0.2464 8 O -5.0581 -1.2088 -1.3601 O.2 1 LIG1 -0.2671 9 N -1.1237 -0.4388 -0.6140 N.ar 1 LIG1 -0.2734 10 N -3.4164 0.2263 -0.7418 N.ar 1 LIG1 -0.2744 11 C1* 0.3459 -0.1461 -0.3842 C.3 1 LIG1 0.1422 12 C3* 1.7981 1.2660 0.8068 C.3 1 LIG1 0.0876 13 C2* 0.6735 0.2814 1.0514 C.3 1 LIG1 0.0214 14 C4* 1.3631 1.9397 -0.4991 C.3 1 LIG1 0.1100 15 C5* 2.5349 2.5229 -1.3041 C.3 1 LIG1 0.0729 16 C -1.5189 -1.6948 -1.0572 C.ar 1 LIG1 0.0288 17 C -2.0965 0.5749 -0.4714 C.ar 1 LIG1 0.3313 18 C -2.8069 -2.0383 -1.3269 C.ar 1 LIG1 0.1352 19 C -3.8583 -1.0294 -1.1609 C.ar 1 LIG1 0.2657 20 C -3.2148 -3.4274 -1.8140 C.3 1 LIG1 0.4237 21 H1* 0.8942 -1.0439 -0.6721 H 1 LIG1 0.0840 22 H3* 2.7384 0.7301 0.6680 H 1 LIG1 0.0621 23 H2*1 -0.1787 0.7690 1.5234 H 1 LIG1 0.0335 24 H2*2 0.9649 -0.5754 1.6595 H 1 LIG1 0.0335 25 H4* 0.6193 2.7081 -0.2811 H 1 LIG1 0.0646 26 H5*1 3.2194 3.0498 -0.6385 H 1 LIG1 0.0584 27 H5*2 3.1054 1.7368 -1.7997 H 1 LIG1 0.0584 28 H -0.7547 -2.4457 -1.1905 H 1 LIG1 0.0819 29 H3* 2.1312 1.7056 2.6625 H 1 LIG1 0.2099 30 H -4.1139 0.9474 -0.6320 H 1 LIG1 0.1734 31 H5* 2.7984 3.8132 -2.7203 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.3752 -3.5368 -0.4097 F 1 LIG1 -0.1656 2 F -4.3937 -2.0426 1.1430 F 1 LIG1 -0.1656 3 F -5.4285 -1.6754 -0.7098 F 1 LIG1 -0.1656 4 O4* 0.1325 1.5723 -0.0398 O.3 1 LIG1 -0.3483 5 O3* 2.7788 0.8712 -1.3510 O.3 1 LIG1 -0.3890 6 O5* 1.1788 4.4573 0.2676 O.3 1 LIG1 -0.3924 7 O 0.1958 0.0736 -2.5199 O.2 1 LIG1 -0.2464 8 O -3.7026 -2.1870 -3.0273 O.2 1 LIG1 -0.2671 9 N -0.9545 -0.4512 -0.5683 N.ar 1 LIG1 -0.2734 10 N -1.7553 -1.0648 -2.7344 N.ar 1 LIG1 -0.2744 11 C1* 0.0451 0.2356 0.3372 C.3 1 LIG1 0.1422 12 C3* 2.3379 0.8580 -0.0065 C.3 1 LIG1 0.0876 13 C2* 1.4611 -0.3613 0.2554 C.3 1 LIG1 0.0214 14 C4* 1.4218 2.0501 0.3173 C.3 1 LIG1 0.1100 15 C5* 1.7518 3.3624 -0.4158 C.3 1 LIG1 0.0729 16 C -2.1084 -1.0131 -0.0380 C.ar 1 LIG1 0.0288 17 C -0.7720 -0.4466 -1.9678 C.ar 1 LIG1 0.3313 18 C -3.0744 -1.6139 -0.7835 C.ar 1 LIG1 0.1352 19 C -2.9135 -1.6674 -2.2407 C.ar 1 LIG1 0.2657 20 C -4.3362 -2.2245 -0.1769 C.3 1 LIG1 0.4237 21 H1* -0.3580 0.1822 1.3498 H 1 LIG1 0.0840 22 H3* 3.2211 0.8600 0.6331 H 1 LIG1 0.0621 23 H2*1 1.6988 -0.8195 1.2160 H 1 LIG1 0.0335 24 H2*2 1.5468 -1.1307 -0.5130 H 1 LIG1 0.0335 25 H4* 1.4426 2.2094 1.3975 H 1 LIG1 0.0646 26 H5*1 2.8306 3.5202 -0.4362 H 1 LIG1 0.0584 27 H5*2 1.4059 3.3371 -1.4498 H 1 LIG1 0.0584 28 H -2.2420 -0.9732 1.0328 H 1 LIG1 0.0819 29 H3* 2.0196 0.7971 -1.9129 H 1 LIG1 0.2099 30 H -1.6230 -1.0715 -3.7349 H 1 LIG1 0.1734 31 H5* 1.3914 5.2498 -0.2014 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.7026 -3.4720 -2.8939 F 1 LIG1 -0.1656 2 F -2.0689 -4.2584 -1.7316 F 1 LIG1 -0.1656 3 F -4.0058 -4.0025 -0.8224 F 1 LIG1 -0.1656 4 O4* 0.7392 0.9032 -1.1314 O.3 1 LIG1 -0.3483 5 O3* 2.8633 0.9558 1.0461 O.3 1 LIG1 -0.3890 6 O5* 1.9747 3.4958 -2.2514 O.3 1 LIG1 -0.3924 7 O -1.9309 1.8035 -0.2493 O.2 1 LIG1 -0.2464 8 O -5.0314 -1.2475 -1.5172 O.2 1 LIG1 -0.2671 9 N -1.1696 -0.3776 -0.5356 N.ar 1 LIG1 -0.2734 10 N -3.4523 0.2468 -0.8770 N.ar 1 LIG1 -0.2744 11 C1* 0.2781 -0.0522 -0.2215 C.3 1 LIG1 0.1422 12 C3* 1.5746 1.5385 0.9651 C.3 1 LIG1 0.0876 13 C2* 0.4991 0.4944 1.1966 C.3 1 LIG1 0.0214 14 C4* 1.2568 2.0461 -0.4494 C.3 1 LIG1 0.1100 15 C5* 2.4433 2.6599 -1.2143 C.3 1 LIG1 0.0729 16 C -1.5209 -1.6653 -0.9217 C.ar 1 LIG1 0.0288 17 C -2.1591 0.6300 -0.5336 C.ar 1 LIG1 0.3313 18 C -2.7822 -2.0431 -1.2621 C.ar 1 LIG1 0.1352 19 C -3.8513 -1.0395 -1.2423 C.ar 1 LIG1 0.2657 20 C -3.1410 -3.4666 -1.6843 C.3 1 LIG1 0.4237 21 H1* 0.8469 -0.9672 -0.3897 H 1 LIG1 0.0840 22 H3* 1.5195 2.3419 1.7006 H 1 LIG1 0.0621 23 H2*1 -0.4035 0.9652 1.5831 H 1 LIG1 0.0335 24 H2*2 0.7885 -0.3001 1.8854 H 1 LIG1 0.0335 25 H4* 0.4589 2.7847 -0.3624 H 1 LIG1 0.0646 26 H5*1 3.0414 3.2784 -0.5442 H 1 LIG1 0.0584 27 H5*2 3.0990 1.8876 -1.6174 H 1 LIG1 0.0584 28 H -0.7431 -2.4137 -0.9484 H 1 LIG1 0.0819 29 H3* 2.9361 0.2839 0.3856 H 1 LIG1 0.2099 30 H -4.1622 0.9641 -0.8672 H 1 LIG1 0.1734 31 H5* 2.7192 3.8652 -2.7012 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.9243 -3.9181 -1.9512 F 1 LIG1 -0.1656 2 F -1.3708 -3.7317 -0.4740 F 1 LIG1 -0.1656 3 F -3.4384 -3.6942 0.1344 F 1 LIG1 -0.1656 4 O4* 0.4431 1.2192 -1.5983 O.3 1 LIG1 -0.3483 5 O3* 2.7992 0.3197 0.9697 O.3 1 LIG1 -0.3890 6 O5* 2.2087 3.1866 -0.1706 O.3 1 LIG1 -0.3924 7 O -2.7615 2.2152 -1.6893 O.2 1 LIG1 -0.2464 8 O -4.8500 -1.8019 -1.9023 O.2 1 LIG1 -0.2671 9 N -1.6092 0.4088 -0.7846 N.ar 1 LIG1 -0.2734 10 N -3.7769 0.1894 -1.7712 N.ar 1 LIG1 -0.2744 11 C1* -0.3896 1.2568 -0.4763 C.3 1 LIG1 0.1422 12 C3* 1.6693 0.2065 0.1269 C.3 1 LIG1 0.0876 13 C2* 0.4111 0.7841 0.7524 C.3 1 LIG1 0.0214 14 C4* 1.7864 0.9724 -1.1986 C.3 1 LIG1 0.1100 15 C5* 2.5781 2.3014 -1.2094 C.3 1 LIG1 0.0729 16 C -1.5999 -0.9737 -0.6358 C.ar 1 LIG1 0.0288 17 C -2.7093 1.0141 -1.4294 C.ar 1 LIG1 0.3313 18 C -2.6361 -1.7865 -0.9755 C.ar 1 LIG1 0.1352 19 C -3.8355 -1.1905 -1.5733 C.ar 1 LIG1 0.2657 20 C -2.5876 -3.3053 -0.8152 C.3 1 LIG1 0.4237 21 H1* -0.7474 2.2744 -0.3110 H 1 LIG1 0.0840 22 H3* 1.5119 -0.8496 -0.0916 H 1 LIG1 0.0621 23 H2*1 0.6473 1.6596 1.3585 H 1 LIG1 0.0335 24 H2*2 -0.1414 0.0892 1.3845 H 1 LIG1 0.0335 25 H4* 2.2394 0.3224 -1.9480 H 1 LIG1 0.0646 26 H5*1 3.6424 2.0908 -1.1014 H 1 LIG1 0.0584 27 H5*2 2.4550 2.8052 -2.1684 H 1 LIG1 0.0584 28 H -0.7142 -1.4379 -0.2356 H 1 LIG1 0.0819 29 H3* 2.6325 -0.1615 1.7658 H 1 LIG1 0.2099 30 H -4.5743 0.6266 -2.2089 H 1 LIG1 0.1734 31 H5* 2.7567 3.9549 -0.2209 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.8353 -3.6366 -2.3737 F 1 LIG1 -0.1656 2 F -2.5216 -4.2445 -0.7790 F 1 LIG1 -0.1656 3 F -4.4516 -3.4050 -0.3168 F 1 LIG1 -0.1656 4 O4* 1.1746 0.3888 -1.2892 O.3 1 LIG1 -0.3483 5 O3* 2.4480 2.2389 1.5068 O.3 1 LIG1 -0.3890 6 O5* 1.3519 3.3705 -1.0285 O.3 1 LIG1 -0.3924 7 O -1.3257 1.8665 -1.2050 O.2 1 LIG1 -0.2464 8 O -4.8311 -0.9035 -1.9591 O.2 1 LIG1 -0.2671 9 N -0.9920 -0.3781 -0.6902 N.ar 1 LIG1 -0.2734 10 N -3.0584 0.4510 -1.5586 N.ar 1 LIG1 -0.2744 11 C1* 0.4466 -0.1937 -0.2544 C.3 1 LIG1 0.1422 12 C3* 2.0928 1.0606 0.8098 C.3 1 LIG1 0.0876 13 C2* 0.6255 0.7111 0.9662 C.3 1 LIG1 0.0214 14 C4* 2.2765 1.1046 -0.7249 C.3 1 LIG1 0.1100 15 C5* 2.3845 2.4843 -1.4099 C.3 1 LIG1 0.0729 16 C -1.5508 -1.6496 -0.7199 C.ar 1 LIG1 0.0288 17 C -1.7555 0.7172 -1.1479 C.ar 1 LIG1 0.3313 18 C -2.8216 -1.9151 -1.1252 C.ar 1 LIG1 0.1352 19 C -3.6667 -0.8049 -1.5773 C.ar 1 LIG1 0.2657 20 C -3.4125 -3.3234 -1.1482 C.3 1 LIG1 0.4237 21 H1* 0.8493 -1.1920 -0.0748 H 1 LIG1 0.0840 22 H3* 2.6896 0.2398 1.2108 H 1 LIG1 0.0621 23 H2*1 0.0037 1.6022 0.8932 H 1 LIG1 0.0335 24 H2*2 0.3910 0.1825 1.8904 H 1 LIG1 0.0335 25 H4* 3.1798 0.5461 -0.9735 H 1 LIG1 0.0646 26 H5*1 3.3356 2.9490 -1.1489 H 1 LIG1 0.0584 27 H5*2 2.3763 2.3697 -2.4941 H 1 LIG1 0.0584 28 H -0.9382 -2.4773 -0.3950 H 1 LIG1 0.0819 29 H3* 2.2541 2.1190 2.4238 H 1 LIG1 0.2099 30 H -3.6081 1.2346 -1.8784 H 1 LIG1 0.1734 31 H5* 1.4746 4.1908 -1.4807 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.0393 -3.5625 -2.6200 F 1 LIG1 -0.1656 2 F -0.7562 -3.4375 -0.8981 F 1 LIG1 -0.1656 3 F -2.8549 -3.8596 -0.6422 F 1 LIG1 -0.1656 4 O4* 0.0838 2.0562 -0.7150 O.3 1 LIG1 -0.3483 5 O3* 1.9064 -0.5568 0.7928 O.3 1 LIG1 -0.3890 6 O5* 2.9492 2.9587 -0.6464 O.3 1 LIG1 -0.3924 7 O -3.0722 2.3306 -1.2164 O.2 1 LIG1 -0.2464 8 O -4.2845 -1.8217 -2.5692 O.2 1 LIG1 -0.2671 9 N -1.7435 0.5796 -0.4626 N.ar 1 LIG1 -0.2734 10 N -3.6494 0.2370 -1.8690 N.ar 1 LIG1 -0.2744 11 C1* -0.7979 1.5496 0.2352 C.3 1 LIG1 0.1422 12 C3* 1.4408 0.7759 0.7100 C.3 1 LIG1 0.0876 13 C2* 0.0598 0.9233 1.3498 C.3 1 LIG1 0.0214 14 C4* 1.2288 1.2161 -0.7498 C.3 1 LIG1 0.1100 15 C5* 2.4054 1.9261 -1.4435 C.3 1 LIG1 0.0729 16 C -1.4979 -0.7869 -0.5640 C.ar 1 LIG1 0.0288 17 C -2.8288 1.1253 -1.1810 C.ar 1 LIG1 0.3313 18 C -2.2921 -1.6598 -1.2402 C.ar 1 LIG1 0.1352 19 C -3.4718 -1.1445 -1.9428 C.ar 1 LIG1 0.2657 20 C -1.9772 -3.1512 -1.3525 C.3 1 LIG1 0.4237 21 H1* -1.4316 2.3416 0.6386 H 1 LIG1 0.0840 22 H3* 2.1431 1.4270 1.2305 H 1 LIG1 0.0621 23 H2*1 0.1191 1.6351 2.1741 H 1 LIG1 0.0335 24 H2*2 -0.3766 0.0094 1.7521 H 1 LIG1 0.0335 25 H4* 0.9560 0.3505 -1.3559 H 1 LIG1 0.0646 26 H5*1 3.1988 1.2062 -1.6461 H 1 LIG1 0.0584 27 H5*2 2.0914 2.3341 -2.4046 H 1 LIG1 0.0584 28 H -0.6196 -1.1907 -0.0918 H 1 LIG1 0.0819 29 H3* 1.3072 -1.1202 0.3283 H 1 LIG1 0.2099 30 H -4.4379 0.6274 -2.3635 H 1 LIG1 0.1734 31 H5* 3.6617 3.3613 -1.1193 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE TRIFLURIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.9689 -3.2426 -2.7235 F 1 LIG1 -0.1656 2 F -2.4468 -4.1760 -1.5193 F 1 LIG1 -0.1656 3 F -4.3176 -3.5948 -0.6214 F 1 LIG1 -0.1656 4 O4* 1.0463 0.5404 -1.2819 O.3 1 LIG1 -0.3483 5 O3* 2.5913 1.9274 1.6157 O.3 1 LIG1 -0.3890 6 O5* 1.4315 3.5175 -1.6302 O.3 1 LIG1 -0.3924 7 O -1.4379 1.8865 -0.4340 O.2 1 LIG1 -0.2464 8 O -4.9542 -0.7700 -1.4970 O.2 1 LIG1 -0.2671 9 N -1.0021 -0.3936 -0.5714 N.ar 1 LIG1 -0.2734 10 N -3.1741 0.5251 -0.9572 N.ar 1 LIG1 -0.2744 11 C1* 0.4763 -0.2442 -0.2800 C.3 1 LIG1 0.1422 12 C3* 1.5441 1.6780 0.6988 C.3 1 LIG1 0.0876 13 C2* 0.7729 0.4211 1.0793 C.3 1 LIG1 0.0214 14 C4* 2.0669 1.3388 -0.7015 C.3 1 LIG1 0.1100 15 C5* 2.4320 2.5198 -1.6195 C.3 1 LIG1 0.0729 16 C -1.5327 -1.6414 -0.8728 C.ar 1 LIG1 0.0288 17 C -1.8368 0.7423 -0.6389 C.ar 1 LIG1 0.3313 18 C -2.8378 -1.8579 -1.1887 C.ar 1 LIG1 0.1352 19 C -3.7541 -0.7134 -1.2361 C.ar 1 LIG1 0.2657 20 C -3.3972 -3.2404 -1.5186 C.3 1 LIG1 0.4237 21 H1* 0.9049 -1.2458 -0.3336 H 1 LIG1 0.0840 22 H3* 0.8659 2.5306 0.6775 H 1 LIG1 0.0621 23 H2*1 -0.1338 0.6332 1.6468 H 1 LIG1 0.0335 24 H2*2 1.3848 -0.2666 1.6648 H 1 LIG1 0.0335 25 H4* 2.9404 0.6900 -0.6095 H 1 LIG1 0.0646 26 H5*1 3.3571 2.9801 -1.2718 H 1 LIG1 0.0584 27 H5*2 2.6115 2.1715 -2.6369 H 1 LIG1 0.0584 28 H -0.8670 -2.4911 -0.8509 H 1 LIG1 0.0819 29 H3* 3.1649 1.1768 1.6346 H 1 LIG1 0.2099 30 H -3.7747 1.3352 -0.9964 H 1 LIG1 0.1734 31 H5* 1.7043 4.2132 -2.2086 H 1 LIG1 0.2095 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 29 1 7 5 12 1 8 6 15 1 9 6 31 1 10 7 17 2 11 8 19 2 12 9 16 ar 13 9 17 ar 14 9 11 1 15 10 17 ar 16 10 19 ar 17 10 30 1 18 11 13 1 19 11 21 1 20 12 13 1 21 12 14 1 22 12 22 1 23 13 23 1 24 13 24 1 25 14 15 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 18 ar 30 16 28 1 31 18 19 ar 32 18 20 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.2938 0.9367 -0.1888 N.am 1 ALA1 -0.2867 2 C 0.1739 0.7751 0.5627 C.2 1 ALA1 0.2330 3 CA 2.0576 2.1949 -0.2368 C.3 1 ALA1 0.1228 4 N -1.0894 -0.8739 -0.8359 N.3 1 ALA1 -0.2937 5 CA -0.6308 -0.5427 0.5354 C.3 1 ALA1 0.0827 6 C 1.3872 3.2212 -1.1758 C.2 1 ALA1 0.3255 7 C -3.0671 -2.3659 -0.1344 C.2 0 UNK0 0.3243 8 C -1.8619 -2.1164 -1.0845 C.3 0 UNK0 0.1067 9 HA -1.5140 -0.3201 1.1324 H 1 ALA1 0.0554 10 O -0.2416 1.6760 1.2923 O.2 1 ALA1 -0.2739 11 O 1.8210 3.4526 -2.3032 O.2 1 ALA1 -0.2489 12 O -3.6018 -1.4965 0.5552 O.2 0 UNK0 -0.2491 13 C -0.9084 -3.3372 -1.2166 C.3 0 UNK0 -0.0232 14 CD 1.9703 -0.0978 -0.9839 C.3 1 ALA1 0.0156 15 OXT 0.2764 3.8676 -0.7220 O.3 1 ALA1 -0.4793 16 O -3.4960 -3.6374 -0.2081 O.3 0 UNK0 -0.4638 17 C -1.3211 -4.3559 -2.2969 C.3 0 UNK0 -0.0258 18 CB 3.4507 1.7678 -0.7291 C.3 1 ALA1 -0.0225 19 C -0.3958 -5.5567 -2.3260 C.ar 0 UNK0 -0.0473 20 CG 3.1747 0.5809 -1.6368 C.3 1 ALA1 -0.0349 21 CB 0.1017 -1.6795 1.2788 C.3 1 ALA1 -0.0411 22 C -4.5967 -4.0639 0.5761 C.3 0 UNK0 0.0897 23 C -0.6778 -6.6845 -1.5267 C.ar 0 UNK0 -0.0586 24 C 0.7531 -5.5493 -3.1447 C.ar 0 UNK0 -0.0586 25 C -4.8196 -5.5608 0.3472 C.3 0 UNK0 -0.0306 26 C 1.6133 -6.6646 -3.1656 C.ar 0 UNK0 -0.0615 27 C 0.1828 -7.7994 -1.5481 C.ar 0 UNK0 -0.0615 28 C 1.3281 -7.7898 -2.3678 C.ar 0 UNK0 -0.0617 29 HA 2.1392 2.6385 0.7565 H 1 ALA1 0.0616 30 H -1.5762 -0.0819 -1.2317 H 1 ALA1 0.1234 31 H -2.2915 -1.9708 -2.0761 H 0 UNK0 0.0576 32 H 0.0975 -2.9929 -1.4621 H 0 UNK0 0.0289 33 H -0.8175 -3.8509 -0.2588 H 0 UNK0 0.0289 34 HD1 2.3270 -0.8867 -0.3235 H 1 ALA1 0.0465 35 HD2 1.3271 -0.5437 -1.7415 H 1 ALA1 0.0465 36 HXT -0.0695 4.4722 -1.3598 H 1 ALA1 0.2951 37 H -2.3395 -4.7110 -2.1447 H 0 UNK0 0.0314 38 H -1.3140 -3.8785 -3.2776 H 0 UNK0 0.0314 39 HB1 4.0140 2.5598 -1.2246 H 1 ALA1 0.0289 40 HB2 4.0464 1.4392 0.1236 H 1 ALA1 0.0289 41 HG1 4.0320 -0.0851 -1.7382 H 1 ALA1 0.0281 42 HG2 2.9069 0.9314 -2.6344 H 1 ALA1 0.0281 43 HB1 0.8513 -2.1731 0.6639 H 1 ALA1 0.0249 44 HB2 0.6023 -1.3103 2.1748 H 1 ALA1 0.0249 45 HB3 -0.6019 -2.4425 1.6109 H 1 ALA1 0.0249 46 H -4.3990 -3.8719 1.6317 H 0 UNK0 0.0694 47 H -5.4897 -3.5023 0.2985 H 0 UNK0 0.0694 48 H -1.5536 -6.6959 -0.8940 H 0 UNK0 0.0620 49 H 0.9785 -4.6882 -3.7568 H 0 UNK0 0.0620 50 H -5.6610 -5.9226 0.9380 H 0 UNK0 0.0262 51 H -5.0323 -5.7695 -0.7016 H 0 UNK0 0.0262 52 H -3.9382 -6.1361 0.6321 H 0 UNK0 0.0262 53 H 2.4923 -6.6566 -3.7932 H 0 UNK0 0.0618 54 H -0.0354 -8.6615 -0.9352 H 0 UNK0 0.0618 55 H 1.9880 -8.6447 -2.3839 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.1234 1.0400 -0.7600 N.am 1 ALA1 -0.2867 2 C 0.0069 0.8843 0.0059 C.2 1 ALA1 0.2330 3 CA 1.8889 2.2984 -0.9187 C.3 1 ALA1 0.1228 4 N -1.2733 -0.9275 -1.1608 N.3 1 ALA1 -0.2937 5 CA -0.7022 -0.4832 0.1338 C.3 1 ALA1 0.0827 6 C 2.1839 3.0692 0.3830 C.2 1 ALA1 0.3255 7 C -3.0852 -2.4605 -0.1670 C.2 0 UNK0 0.3243 8 C -1.9952 -2.2210 -1.2498 C.3 0 UNK0 0.1067 9 HA -1.5353 -0.2801 0.8053 H 1 ALA1 0.0554 10 O -0.5014 1.8274 0.6129 O.2 1 ALA1 -0.2739 11 O 3.0081 2.6599 1.1988 O.2 1 ALA1 -0.2489 12 O -3.6216 -1.5655 0.4879 O.2 0 UNK0 -0.2491 13 C -0.9926 -3.3995 -1.4019 C.3 0 UNK0 -0.0232 14 CD 1.7286 -0.0054 -1.5970 C.3 1 ALA1 0.0156 15 OXT 1.4774 4.2114 0.6153 O.3 1 ALA1 -0.4793 16 O -3.4172 -3.7599 -0.0792 O.3 0 UNK0 -0.4638 17 C -1.4591 -4.5146 -2.3580 C.3 0 UNK0 -0.0258 18 CB 3.1888 1.9007 -1.6363 C.3 1 ALA1 -0.0225 19 C -0.4784 -5.6701 -2.4017 C.ar 0 UNK0 -0.0473 20 CG 2.8118 0.6718 -2.4334 C.3 1 ALA1 -0.0349 21 CB 0.1674 -1.5262 0.8676 C.3 1 ALA1 -0.0411 22 C -4.4050 -4.1813 0.8454 C.3 0 UNK0 0.0897 23 C -0.6122 -6.7438 -1.4964 C.ar 0 UNK0 -0.0586 24 C 0.5746 -5.6738 -3.3404 C.ar 0 UNK0 -0.0586 25 C -4.5313 -5.7051 0.7772 C.3 0 UNK0 -0.0306 26 C 1.4869 -6.7466 -3.3750 C.ar 0 UNK0 -0.0615 27 C 0.3003 -7.8162 -1.5315 C.ar 0 UNK0 -0.0615 28 C 1.3497 -7.8180 -2.4710 C.ar 0 UNK0 -0.0617 29 HA 1.3046 2.9451 -1.5748 H 1 ALA1 0.0616 30 H -1.8430 -0.1895 -1.5507 H 1 ALA1 0.1234 31 H -2.5284 -2.1656 -2.1993 H 0 UNK0 0.0576 32 H -0.0400 -3.0248 -1.7797 H 0 UNK0 0.0289 33 H -0.7710 -3.8352 -0.4270 H 0 UNK0 0.0289 34 HD1 2.1996 -0.7488 -0.9557 H 1 ALA1 0.0465 35 HD2 1.0156 -0.5103 -2.2468 H 1 ALA1 0.0465 36 HXT 1.7043 4.6070 1.4424 H 1 ALA1 0.2951 37 H -2.4357 -4.9040 -2.0731 H 0 UNK0 0.0314 38 H -1.5796 -4.1125 -3.3646 H 0 UNK0 0.0314 39 HB1 3.5778 2.7006 -2.2672 H 1 ALA1 0.0289 40 HB2 3.9744 1.6271 -0.9300 H 1 ALA1 0.0289 41 HG1 3.6604 0.0186 -2.6392 H 1 ALA1 0.0281 42 HG2 2.3903 0.9803 -3.3911 H 1 ALA1 0.0281 43 HB1 -0.4545 -2.2931 1.3289 H 1 ALA1 0.0249 44 HB2 0.8699 -2.0320 0.2087 H 1 ALA1 0.0249 45 HB3 0.7427 -1.0684 1.6735 H 1 ALA1 0.0249 46 H -4.1267 -3.8733 1.8543 H 0 UNK0 0.0694 47 H -5.3605 -3.7122 0.6071 H 0 UNK0 0.0694 48 H -1.4138 -6.7460 -0.7719 H 0 UNK0 0.0620 49 H 0.6866 -4.8537 -4.0345 H 0 UNK0 0.0620 50 H -5.2847 -6.0638 1.4785 H 0 UNK0 0.0262 51 H -4.8224 -6.0300 -0.2221 H 0 UNK0 0.0262 52 H -3.5858 -6.1881 1.0252 H 0 UNK0 0.0262 53 H 2.2923 -6.7472 -4.0945 H 0 UNK0 0.0618 54 H 0.1957 -8.6369 -0.8373 H 0 UNK0 0.0618 55 H 2.0495 -8.6402 -2.4976 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.3130 -0.0173 -0.4968 N.am 1 ALA1 -0.2867 2 C 0.4593 -0.1333 0.5480 C.2 1 ALA1 0.2330 3 CA 1.2174 1.0606 -1.4923 C.3 1 ALA1 0.1228 4 N -0.7014 -2.0397 1.7488 N.3 1 ALA1 -0.2937 5 CA 0.5777 -1.3291 1.5201 C.3 1 ALA1 0.0827 6 C 0.1255 0.7958 -2.5470 C.2 1 ALA1 0.3255 7 C -2.8260 -3.0745 0.9903 C.2 0 UNK0 0.3243 8 C -1.4837 -2.4548 0.5597 C.3 0 UNK0 0.1067 9 HA 1.2867 -2.0608 1.1417 H 1 ALA1 0.0554 10 O -0.4384 0.6883 0.7438 O.2 1 ALA1 -0.2739 11 O -0.4640 -0.2820 -2.6172 O.2 1 ALA1 -0.2489 12 O -3.0113 -3.6520 2.0632 O.2 0 UNK0 -0.2491 13 C -0.6938 -3.4456 -0.3352 C.3 0 UNK0 -0.0232 14 CD 2.4776 -0.8678 -0.7675 C.3 1 ALA1 0.0156 15 OXT -0.1639 1.8047 -3.4163 O.3 1 ALA1 -0.4793 16 O -3.7586 -2.9046 0.0308 O.3 0 UNK0 -0.4638 17 C -1.3381 -3.7542 -1.6993 C.3 0 UNK0 -0.0258 18 CB 2.6071 1.0982 -2.1431 C.3 1 ALA1 -0.0225 19 C -0.3821 -4.4816 -2.6252 C.ar 0 UNK0 -0.0473 20 CG 3.0952 -0.3391 -2.0632 C.3 1 ALA1 -0.0349 21 CB 1.1411 -0.8487 2.8662 C.3 1 ALA1 -0.0411 22 C -5.0693 -3.4283 0.1940 C.3 0 UNK0 0.0897 23 C -0.4483 -5.8845 -2.7582 C.ar 0 UNK0 -0.0586 24 C 0.5860 -3.7555 -3.3510 C.ar 0 UNK0 -0.0586 25 C -5.1319 -4.8903 -0.2672 C.3 0 UNK0 -0.0306 26 C 1.4813 -4.4277 -4.2054 C.ar 0 UNK0 -0.0615 27 C 0.4468 -6.5561 -3.6139 C.ar 0 UNK0 -0.0615 28 C 1.4113 -5.8281 -4.3376 C.ar 0 UNK0 -0.0617 29 HA 1.0075 2.0163 -1.0097 H 1 ALA1 0.0616 30 H -1.2852 -1.5095 2.3802 H 1 ALA1 0.1234 31 H -1.7170 -1.5682 -0.0305 H 0 UNK0 0.0576 32 H 0.2836 -3.0239 -0.5503 H 0 UNK0 0.0289 33 H -0.5023 -4.3750 0.2032 H 0 UNK0 0.0289 34 HD1 3.1863 -0.7787 0.0573 H 1 ALA1 0.0465 35 HD2 2.2147 -1.9186 -0.8817 H 1 ALA1 0.0465 36 HXT -0.8416 1.5623 -4.0282 H 1 ALA1 0.2951 37 H -2.2386 -4.3558 -1.5745 H 0 UNK0 0.0314 38 H -1.6493 -2.8280 -2.1840 H 0 UNK0 0.0314 39 HB1 2.6100 1.4854 -3.1632 H 1 ALA1 0.0289 40 HB2 3.2640 1.7384 -1.5528 H 1 ALA1 0.0289 41 HG1 4.1823 -0.4217 -2.0789 H 1 ALA1 0.0281 42 HG2 2.7061 -0.9039 -2.9118 H 1 ALA1 0.0281 43 HB1 0.4707 -0.1394 3.3537 H 1 ALA1 0.0249 44 HB2 1.2897 -1.6858 3.5491 H 1 ALA1 0.0249 45 HB3 2.1073 -0.3587 2.7384 H 1 ALA1 0.0249 46 H -5.4026 -3.3336 1.2285 H 0 UNK0 0.0694 47 H -5.7514 -2.8282 -0.4084 H 0 UNK0 0.0694 48 H -1.1833 -6.4493 -2.2035 H 0 UNK0 0.0620 49 H 0.6471 -2.6817 -3.2507 H 0 UNK0 0.0620 50 H -6.1450 -5.2814 -0.1748 H 0 UNK0 0.0262 51 H -4.8315 -4.9847 -1.3110 H 0 UNK0 0.0262 52 H -4.4756 -5.5240 0.3298 H 0 UNK0 0.0262 53 H 2.2217 -3.8688 -4.7585 H 0 UNK0 0.0618 54 H 0.3941 -7.6302 -3.7141 H 0 UNK0 0.0618 55 H 2.0977 -6.3438 -4.9928 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.2693 0.9965 -1.0486 N.am 1 ALA1 -0.2867 2 C 0.0193 0.9922 -1.5922 C.2 1 ALA1 0.2330 3 CA 2.0249 2.2059 -0.6484 C.3 1 ALA1 0.1228 4 N -0.7372 -1.2806 -0.8019 N.3 1 ALA1 -0.2937 5 CA -0.7239 -0.3225 -1.9244 C.3 1 ALA1 0.0827 6 C 1.2311 3.2444 0.1679 C.2 1 ALA1 0.3255 7 C -2.4725 -2.6869 0.2645 C.2 0 UNK0 0.3243 8 C -1.6236 -2.4416 -0.9961 C.3 0 UNK0 0.1067 9 HA -1.7606 -0.0184 -2.0824 H 1 ALA1 0.0554 10 O -0.5698 2.0374 -1.8686 O.2 1 ALA1 -0.2739 11 O 0.9036 3.0302 1.3337 O.2 1 ALA1 -0.2489 12 O -2.1502 -2.3208 1.3964 O.2 0 UNK0 -0.2491 13 C -0.7770 -3.6923 -1.3397 C.3 0 UNK0 -0.0232 14 CD 2.1040 -0.1928 -0.8281 C.3 1 ALA1 0.0156 15 OXT 0.8771 4.4030 -0.4567 O.3 1 ALA1 -0.4793 16 O -3.6031 -3.3533 -0.0432 O.3 0 UNK0 -0.4638 17 C -1.5782 -4.9037 -1.8509 C.3 0 UNK0 -0.0258 18 CB 3.2379 1.6889 0.1419 C.3 1 ALA1 -0.0225 19 C -0.6735 -6.0322 -2.3070 C.ar 0 UNK0 -0.0473 20 CG 3.4884 0.3082 -0.4231 C.3 1 ALA1 -0.0349 21 CB -0.2427 -0.9240 -3.2627 C.3 1 ALA1 -0.0411 22 C -4.5241 -3.7246 0.9731 C.3 0 UNK0 0.0897 23 C -0.2631 -7.0247 -1.3923 C.ar 0 UNK0 -0.0586 24 C -0.2332 -6.0907 -3.6461 C.ar 0 UNK0 -0.0586 25 C -4.1253 -5.0653 1.6037 C.3 0 UNK0 -0.0306 26 C 0.6104 -7.1368 -4.0681 C.ar 0 UNK0 -0.0615 27 C 0.5805 -8.0706 -1.8150 C.ar 0 UNK0 -0.0615 28 C 1.0170 -8.1271 -3.1528 C.ar 0 UNK0 -0.0617 29 HA 2.3739 2.6825 -1.5655 H 1 ALA1 0.0616 30 H -0.9750 -0.8111 0.0617 H 1 ALA1 0.1234 31 H -2.3089 -2.2392 -1.8211 H 0 UNK0 0.0576 32 H -0.0504 -3.4290 -2.1079 H 0 UNK0 0.0289 33 H -0.1844 -3.9883 -0.4723 H 0 UNK0 0.0289 34 HD1 1.6906 -0.7797 -0.0080 H 1 ALA1 0.0465 35 HD2 2.1773 -0.8324 -1.7049 H 1 ALA1 0.0465 36 HXT 0.3767 4.9718 0.1074 H 1 ALA1 0.2951 37 H -2.2392 -5.2886 -1.0746 H 0 UNK0 0.0314 38 H -2.2185 -4.6048 -2.6817 H 0 UNK0 0.0314 39 HB1 4.1069 2.3404 0.0443 H 1 ALA1 0.0289 40 HB2 3.0169 1.5923 1.2061 H 1 ALA1 0.0289 41 HG1 3.9922 -0.3563 0.2795 H 1 ALA1 0.0281 42 HG2 4.1175 0.3920 -1.3104 H 1 ALA1 0.0281 43 HB1 0.7089 -1.4439 -3.1740 H 1 ALA1 0.0249 44 HB2 -0.9639 -1.6396 -3.6573 H 1 ALA1 0.0249 45 HB3 -0.1240 -0.1509 -4.0230 H 1 ALA1 0.0249 46 H -4.6026 -2.9463 1.7337 H 0 UNK0 0.0694 47 H -5.5109 -3.8162 0.5191 H 0 UNK0 0.0694 48 H -0.5927 -6.9855 -0.3642 H 0 UNK0 0.0620 49 H -0.5396 -5.3326 -4.3521 H 0 UNK0 0.0620 50 H -4.8515 -5.3686 2.3577 H 0 UNK0 0.0262 51 H -4.0764 -5.8527 0.8512 H 0 UNK0 0.0262 52 H -3.1505 -5.0026 2.0880 H 0 UNK0 0.0262 53 H 0.9461 -7.1791 -5.0938 H 0 UNK0 0.0618 54 H 0.8932 -8.8292 -1.1126 H 0 UNK0 0.0618 55 H 1.6641 -8.9290 -3.4766 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.1926 0.2300 -1.1396 N.am 1 ALA1 -0.2867 2 C -0.1611 0.2200 -1.0099 C.2 1 ALA1 0.2330 3 CA 2.1486 0.9901 -0.3036 C.3 1 ALA1 0.1228 4 N -2.1894 -1.2475 -1.4259 N.3 1 ALA1 -0.2937 5 CA -1.0296 -0.5565 -2.0290 C.3 1 ALA1 0.0827 6 C 1.7464 2.4389 0.0346 C.2 1 ALA1 0.3255 7 C -3.2211 -2.8233 0.2136 C.2 0 UNK0 0.3243 8 C -1.9179 -2.2121 -0.3344 C.3 0 UNK0 0.1067 9 HA -0.4445 -1.3160 -2.5401 H 1 ALA1 0.0554 10 O -0.7437 0.8176 -0.1037 O.2 1 ALA1 -0.2739 11 O 1.8417 3.3426 -0.7938 O.2 1 ALA1 -0.2489 12 O -4.3269 -2.6952 -0.3155 O.2 0 UNK0 -0.2491 13 C -0.9259 -3.3289 -0.7554 C.3 0 UNK0 -0.0232 14 CD 1.9291 -0.5478 -2.1442 C.3 1 ALA1 0.0156 15 OXT 1.2513 2.6830 1.2809 O.3 1 ALA1 -0.4793 16 O -2.9777 -3.5233 1.3403 O.3 0 UNK0 -0.4638 17 C -1.3898 -4.2047 -1.9354 C.3 0 UNK0 -0.0258 18 CB 3.4842 0.9325 -1.0627 C.3 1 ALA1 -0.0225 19 C -0.3356 -5.2195 -2.3316 C.ar 0 UNK0 -0.0473 20 CG 3.4149 -0.3637 -1.8417 C.3 1 ALA1 -0.0349 21 CB -1.5258 0.4084 -3.1164 C.3 1 ALA1 -0.0411 22 C -4.0241 -4.2261 1.9959 C.3 0 UNK0 0.0897 23 C -0.3779 -6.5289 -1.8085 C.ar 0 UNK0 -0.0586 24 C 0.6984 -4.8533 -3.2188 C.ar 0 UNK0 -0.0586 25 C -4.2107 -5.6185 1.3785 C.3 0 UNK0 -0.0306 26 C 1.6831 -5.7924 -3.5828 C.ar 0 UNK0 -0.0615 27 C 0.6070 -7.4676 -2.1734 C.ar 0 UNK0 -0.0615 28 C 1.6372 -7.0997 -3.0607 C.ar 0 UNK0 -0.0617 29 HA 2.2519 0.4409 0.6333 H 1 ALA1 0.0616 30 H -2.8889 -0.5776 -1.1379 H 1 ALA1 0.1234 31 H -1.4652 -1.6686 0.4952 H 0 UNK0 0.0576 32 H 0.0420 -2.8881 -0.9886 H 0 UNK0 0.0289 33 H -0.7252 -3.9770 0.0989 H 0 UNK0 0.0289 34 HD1 1.6794 -1.6086 -2.1176 H 1 ALA1 0.0465 35 HD2 1.6953 -0.1638 -3.1383 H 1 ALA1 0.0465 36 HXT 1.0103 3.5890 1.3961 H 1 ALA1 0.2951 37 H -2.3122 -4.7302 -1.6857 H 0 UNK0 0.0314 38 H -1.6176 -3.5848 -2.8032 H 0 UNK0 0.0314 39 HB1 3.5815 1.7565 -1.7713 H 1 ALA1 0.0289 40 HB2 4.3453 0.9693 -0.3947 H 1 ALA1 0.0289 41 HG1 3.7603 -1.1820 -1.2083 H 1 ALA1 0.0281 42 HG2 4.0331 -0.3558 -2.7399 H 1 ALA1 0.0281 43 HB1 -2.0979 -0.1220 -3.8784 H 1 ALA1 0.0249 44 HB2 -2.1688 1.1858 -2.7011 H 1 ALA1 0.0249 45 HB3 -0.6931 0.9009 -3.6204 H 1 ALA1 0.0249 46 H -3.7570 -4.3279 3.0478 H 0 UNK0 0.0694 47 H -4.9559 -3.6596 1.9645 H 0 UNK0 0.0694 48 H -1.1637 -6.8162 -1.1251 H 0 UNK0 0.0620 49 H 0.7397 -3.8509 -3.6196 H 0 UNK0 0.0620 50 H -4.9855 -6.1745 1.9063 H 0 UNK0 0.0262 51 H -4.5048 -5.5529 0.3307 H 0 UNK0 0.0262 52 H -3.2883 -6.1973 1.4324 H 0 UNK0 0.0262 53 H 2.4738 -5.5096 -4.2621 H 0 UNK0 0.0618 54 H 0.5727 -8.4696 -1.7718 H 0 UNK0 0.0618 55 H 2.3924 -7.8197 -3.3399 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.8354 0.4111 -1.4983 N.am 1 ALA1 -0.2867 2 C -0.5175 0.4338 -1.4563 C.2 1 ALA1 0.2330 3 CA 1.6793 1.2029 -0.5920 C.3 1 ALA1 0.1228 4 N -2.4431 -1.1848 -1.7523 N.3 1 ALA1 -0.2937 5 CA -1.3329 -0.4649 -2.4125 C.3 1 ALA1 0.0827 6 C 1.8194 0.5537 0.7983 C.2 1 ALA1 0.3255 7 C -3.3743 -2.6735 0.0248 C.2 0 UNK0 0.3243 8 C -2.1201 -1.9883 -0.5488 C.3 0 UNK0 0.1067 9 HA -0.6920 -1.2205 -2.8598 H 1 ALA1 0.0554 10 O -1.1296 1.1519 -0.6634 O.2 1 ALA1 -0.2739 11 O 1.4235 -0.5893 1.0252 O.2 1 ALA1 -0.2489 12 O -4.4633 -2.7270 -0.5500 O.2 0 UNK0 -0.2491 13 C -0.9973 -3.0291 -0.8039 C.3 0 UNK0 -0.0232 14 CD 1.6606 -0.3247 -2.4630 C.3 1 ALA1 0.0156 15 OXT 2.4141 1.2917 1.7776 O.3 1 ALA1 -0.4793 16 O -3.1079 -3.2128 1.2318 O.3 0 UNK0 -0.4638 17 C -1.3146 -4.0836 -1.8814 C.3 0 UNK0 -0.0258 18 CB 3.0382 1.2674 -1.3030 C.3 1 ALA1 -0.0225 19 C -0.1361 -5.0037 -2.1311 C.ar 0 UNK0 -0.0473 20 CG 3.1138 -0.0359 -2.0824 C.3 1 ALA1 -0.0349 21 CB -1.8871 0.3772 -3.5713 C.3 1 ALA1 -0.0411 22 C -4.1018 -3.9490 1.9308 C.3 0 UNK0 0.0897 23 C -0.0347 -6.2309 -1.4429 C.ar 0 UNK0 -0.0586 24 C 0.8703 -4.6291 -3.0461 C.ar 0 UNK0 -0.0586 25 C -4.1129 -5.4135 1.4726 C.3 0 UNK0 -0.0306 26 C 1.9707 -5.4784 -3.2734 C.ar 0 UNK0 -0.0615 27 C 1.0658 -7.0800 -1.6713 C.ar 0 UNK0 -0.0615 28 C 2.0683 -6.7042 -2.5865 C.ar 0 UNK0 -0.0617 29 HA 1.2767 2.2091 -0.4663 H 1 ALA1 0.0616 30 H -3.2076 -0.5535 -1.5578 H 1 ALA1 0.1234 31 H -1.7649 -1.3092 0.2268 H 0 UNK0 0.0576 32 H -0.0738 -2.5134 -1.0617 H 0 UNK0 0.0289 33 H -0.7620 -3.5449 0.1282 H 0 UNK0 0.0289 34 HD1 1.4736 -1.3982 -2.4382 H 1 ALA1 0.0465 35 HD2 1.4493 0.0387 -3.4697 H 1 ALA1 0.0465 36 HXT 2.4618 0.8220 2.5958 H 1 ALA1 0.2951 37 H -2.1778 -4.6834 -1.5907 H 0 UNK0 0.0314 38 H -1.5823 -3.5996 -2.8211 H 0 UNK0 0.0314 39 HB1 3.0412 2.1076 -1.9986 H 1 ALA1 0.0289 40 HB2 3.8858 1.4026 -0.6293 H 1 ALA1 0.0289 41 HG1 3.4870 -0.8283 -1.4319 H 1 ALA1 0.0281 42 HG2 3.7746 0.0229 -2.9478 H 1 ALA1 0.0281 43 HB1 -2.4174 -0.2483 -4.2901 H 1 ALA1 0.0249 44 HB2 -2.5838 1.1387 -3.2179 H 1 ALA1 0.0249 45 HB3 -1.0862 0.8842 -4.1109 H 1 ALA1 0.0249 46 H -3.8718 -3.9031 2.9953 H 0 UNK0 0.0694 47 H -5.0861 -3.4955 1.8049 H 0 UNK0 0.0694 48 H -0.7987 -6.5229 -0.7371 H 0 UNK0 0.0620 49 H 0.8015 -3.6887 -3.5734 H 0 UNK0 0.0620 50 H -4.8469 -5.9892 2.0364 H 0 UNK0 0.0262 51 H -4.3661 -5.4976 0.4155 H 0 UNK0 0.0262 52 H -3.1377 -5.8776 1.6219 H 0 UNK0 0.0262 53 H 2.7401 -5.1892 -3.9741 H 0 UNK0 0.0618 54 H 1.1414 -8.0192 -1.1433 H 0 UNK0 0.0618 55 H 2.9122 -7.3553 -2.7608 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9001 0.7203 -0.5625 N.am 1 ALA1 -0.2867 2 C -0.4257 0.4808 -0.3572 C.2 1 ALA1 0.2330 3 CA 1.6252 1.9482 -0.1612 C.3 1 ALA1 0.1228 4 N -0.5683 -2.0080 -0.1212 N.3 1 ALA1 -0.2937 5 CA -1.0963 -0.8254 -0.8399 C.3 1 ALA1 0.0827 6 C 0.9212 3.2783 -0.4938 C.2 1 ALA1 0.3255 7 C -2.7548 -3.3125 -0.3999 C.2 0 UNK0 0.3243 8 C -1.2105 -3.3272 -0.3360 C.3 0 UNK0 0.1067 9 HA -2.1413 -0.7030 -0.5519 H 1 ALA1 0.0554 10 O -1.1454 1.2791 0.2433 O.2 1 ALA1 -0.2739 11 O 0.8455 3.6936 -1.6487 O.2 1 ALA1 -0.2489 12 O -3.4221 -3.6347 -1.3845 O.2 0 UNK0 -0.2491 13 C -0.5711 -4.0720 -1.5344 C.3 0 UNK0 -0.0232 14 CD 1.8447 -0.2234 -1.1759 C.3 1 ALA1 0.0156 15 OXT 0.3570 3.9698 0.5365 O.3 1 ALA1 -0.4793 16 O -3.2616 -2.8826 0.7690 O.3 0 UNK0 -0.4638 17 C -0.7860 -5.5966 -1.5117 C.3 0 UNK0 -0.0258 18 CB 2.9974 1.8576 -0.8483 C.3 1 ALA1 -0.0225 19 C -0.1203 -6.2821 -2.6894 C.ar 0 UNK0 -0.0473 20 CG 3.2396 0.3721 -0.9993 C.3 1 ALA1 -0.0349 21 CB -1.0933 -0.9541 -2.3778 C.3 1 ALA1 -0.0411 22 C -4.6655 -2.7628 0.9248 C.3 0 UNK0 0.0897 23 C 1.1971 -6.7735 -2.5735 C.ar 0 UNK0 -0.0586 24 C -0.8148 -6.4248 -3.9091 C.ar 0 UNK0 -0.0586 25 C -4.9714 -2.1889 2.3102 C.3 0 UNK0 -0.0306 26 C -0.1964 -7.0574 -5.0053 C.ar 0 UNK0 -0.0615 27 C 1.8148 -7.4061 -3.6702 C.ar 0 UNK0 -0.0615 28 C 1.1182 -7.5484 -4.8859 C.ar 0 UNK0 -0.0617 29 HA 1.7651 1.8957 0.9194 H 1 ALA1 0.0616 30 H -0.5299 -1.8091 0.8687 H 1 ALA1 0.1234 31 H -0.9417 -3.9148 0.5428 H 0 UNK0 0.0576 32 H -0.9470 -3.6788 -2.4784 H 0 UNK0 0.0289 33 H 0.5031 -3.8800 -1.5391 H 0 UNK0 0.0289 34 HD1 1.8049 -1.2222 -0.7439 H 1 ALA1 0.0465 35 HD2 1.6317 -0.2981 -2.2414 H 1 ALA1 0.0465 36 HXT -0.0702 4.7591 0.2422 H 1 ALA1 0.2951 37 H -0.3898 -6.0163 -0.5862 H 0 UNK0 0.0314 38 H -1.8489 -5.8388 -1.5248 H 0 UNK0 0.0314 39 HB1 2.9838 2.3084 -1.8419 H 1 ALA1 0.0289 40 HB2 3.7837 2.3494 -0.2747 H 1 ALA1 0.0289 41 HG1 3.6851 -0.0143 -0.0816 H 1 ALA1 0.0281 42 HG2 3.9125 0.1301 -1.8225 H 1 ALA1 0.0281 43 HB1 -0.1874 -1.4261 -2.7546 H 1 ALA1 0.0249 44 HB2 -1.9354 -1.5560 -2.7188 H 1 ALA1 0.0249 45 HB3 -1.1898 0.0180 -2.8631 H 1 ALA1 0.0249 46 H -5.0707 -2.1079 0.1521 H 0 UNK0 0.0694 47 H -5.1354 -3.7405 0.8095 H 0 UNK0 0.0694 48 H 1.7377 -6.6653 -1.6446 H 0 UNK0 0.0620 49 H -1.8224 -6.0476 -4.0069 H 0 UNK0 0.0620 50 H -6.0464 -2.0847 2.4577 H 0 UNK0 0.0262 51 H -4.5870 -2.8379 3.0974 H 0 UNK0 0.0262 52 H -4.5198 -1.2044 2.4347 H 0 UNK0 0.0262 53 H -0.7305 -7.1651 -5.9378 H 0 UNK0 0.0618 54 H 2.8234 -7.7814 -3.5788 H 0 UNK0 0.0618 55 H 1.5922 -8.0332 -5.7267 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE ENALAPRIL 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5084 0.9748 -1.0259 N.am 1 ALA1 -0.2867 2 C -0.8103 0.6882 -0.8739 C.2 1 ALA1 0.2330 3 CA 1.0962 2.2792 -0.6773 C.3 1 ALA1 0.1228 4 N -0.7106 -1.7603 -0.3709 N.3 1 ALA1 -0.2937 5 CA -1.3705 -0.7160 -1.1884 C.3 1 ALA1 0.0827 6 C 1.3365 2.3963 0.8436 C.2 1 ALA1 0.3255 7 C -2.7648 -3.2885 -0.4428 C.2 0 UNK0 0.3243 8 C -1.2255 -3.1496 -0.4254 C.3 0 UNK0 0.1067 9 HA -2.4139 -0.6582 -0.8758 H 1 ALA1 0.0554 10 O -1.6074 1.5374 -0.4737 O.2 1 ALA1 -0.2739 11 O 2.4574 2.2804 1.3363 O.2 1 ALA1 -0.2489 12 O -3.4177 -3.7756 -1.3674 O.2 0 UNK0 -0.2491 13 C -0.5408 -3.9547 -1.5581 C.3 0 UNK0 -0.0232 14 CD 1.5278 0.1033 -1.6266 C.3 1 ALA1 0.0156 15 OXT 0.2559 2.6234 1.6426 O.3 1 ALA1 -0.4793 16 O -3.2869 -2.7865 0.6902 O.3 0 UNK0 -0.4638 17 C -0.6073 -5.4817 -1.3705 C.3 0 UNK0 -0.0258 18 CB 2.4034 2.3281 -1.4861 C.3 1 ALA1 -0.0225 19 C 0.0991 -6.2231 -2.4891 C.ar 0 UNK0 -0.0473 20 CG 2.8454 0.8764 -1.5634 C.3 1 ALA1 -0.0349 21 CB -1.3859 -1.0065 -2.7036 C.3 1 ALA1 -0.0411 22 C -4.6922 -2.7847 0.8760 C.3 0 UNK0 0.0897 23 C 1.4601 -6.5723 -2.3614 C.ar 0 UNK0 -0.0586 24 C -0.6015 -6.5605 -3.6662 C.ar 0 UNK0 -0.0586 25 C -5.0240 -2.0989 2.2033 C.3 0 UNK0 -0.0306 26 C 0.0542 -7.2453 -4.7080 C.ar 0 UNK0 -0.0615 27 C 2.1152 -7.2572 -3.4036 C.ar 0 UNK0 -0.0615 28 C 1.4124 -7.5941 -4.5767 C.ar 0 UNK0 -0.0617 29 HA 0.4419 3.0957 -0.9867 H 1 ALA1 0.0616 30 H -0.6652 -1.4550 0.5912 H 1 ALA1 0.1234 31 H -0.8824 -3.6111 0.5015 H 0 UNK0 0.0576 32 H -0.9707 -3.7009 -2.5266 H 0 UNK0 0.0289 33 H 0.5096 -3.6645 -1.6142 H 0 UNK0 0.0289 34 HD1 1.6220 -0.8566 -1.1203 H 1 ALA1 0.0465 35 HD2 1.2770 -0.0783 -2.6708 H 1 ALA1 0.0465 36 HXT 0.4930 2.6778 2.5552 H 1 ALA1 0.2951 37 H -0.1550 -5.7613 -0.4182 H 0 UNK0 0.0314 38 H -1.6419 -5.8227 -1.3275 H 0 UNK0 0.0314 39 HB1 2.1891 2.6941 -2.4911 H 1 ALA1 0.0289 40 HB2 3.1676 2.9832 -1.0652 H 1 ALA1 0.0289 41 HG1 3.3907 0.6060 -0.6583 H 1 ALA1 0.0281 42 HG2 3.4954 0.6747 -2.4152 H 1 ALA1 0.0281 43 HB1 -2.1626 -1.7290 -2.9533 H 1 ALA1 0.0249 44 HB2 -1.6009 -0.1079 -3.2832 H 1 ALA1 0.0249 45 HB3 -0.4403 -1.4132 -3.0585 H 1 ALA1 0.0249 46 H -5.1754 -2.2569 0.0525 H 0 UNK0 0.0694 47 H -5.0666 -3.8093 0.8771 H 0 UNK0 0.0694 48 H 2.0054 -6.3146 -1.4652 H 0 UNK0 0.0620 49 H -1.6427 -6.2930 -3.7733 H 0 UNK0 0.0620 50 H -6.1006 -2.0822 2.3724 H 0 UNK0 0.0262 51 H -4.5618 -2.6213 3.0412 H 0 UNK0 0.0262 52 H -4.6682 -1.0683 2.2113 H 0 UNK0 0.0262 53 H -0.4848 -7.5022 -5.6080 H 0 UNK0 0.0618 54 H 3.1571 -7.5234 -3.3032 H 0 UNK0 0.0618 55 H 1.9151 -8.1189 -5.3757 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 14 1 4 2 5 1 5 2 10 2 6 3 6 1 7 3 18 1 8 3 29 1 9 4 5 1 10 4 8 1 11 4 30 1 12 5 9 1 13 5 21 1 14 6 11 2 15 6 15 1 16 7 8 1 17 7 12 2 18 7 16 1 19 8 13 1 20 8 31 1 21 13 17 1 22 13 32 1 23 13 33 1 24 14 20 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 22 1 29 17 19 1 30 17 37 1 31 17 38 1 32 18 20 1 33 18 39 1 34 18 40 1 35 19 23 ar 36 19 24 ar 37 20 41 1 38 20 42 1 39 21 43 1 40 21 44 1 41 21 45 1 42 22 25 1 43 22 46 1 44 22 47 1 45 23 27 ar 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 50 1 50 25 51 1 51 25 52 1 52 26 28 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 55 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3355 1.6039 0.0053 O.3 1 LIG1 -0.5068 2 N 0.9019 -4.9135 3.5827 N.3 1 LIG1 -0.3262 3 C 0.3400 -2.5737 2.6771 C.3 1 LIG1 0.0087 4 C 0.6422 -4.0818 2.4184 C.3 1 LIG1 0.0174 5 C -0.2736 -4.7680 1.3895 C.3 1 LIG1 -0.0210 6 C -1.0066 -2.2463 3.4019 C.3 1 LIG1 -0.0422 7 C -0.0146 -4.0995 0.0304 C.3 1 LIG1 -0.0231 8 C 0.2769 -1.8601 1.3080 C.ar 1 LIG1 -0.0334 9 C -1.7941 -4.8139 1.6888 C.3 1 LIG1 -0.0485 10 C 0.1004 -2.5778 0.0872 C.ar 1 LIG1 -0.0431 11 C -1.5198 -3.1816 4.5169 C.3 1 LIG1 -0.0522 12 C 1.5141 -2.0098 3.5217 C.3 1 LIG1 -0.0541 13 C -2.2112 -5.2923 3.0948 C.3 1 LIG1 -0.0527 14 C -2.6182 -4.1698 4.0706 C.3 1 LIG1 -0.0530 15 C 0.3408 -0.4455 1.2526 C.ar 1 LIG1 -0.0162 16 C 0.0303 -1.8789 -1.1366 C.ar 1 LIG1 -0.0548 17 C 0.2663 0.2413 0.0270 C.ar 1 LIG1 0.1172 18 C 0.1160 -0.4766 -1.1712 C.ar 1 LIG1 -0.0199 19 H 0.0450 -5.8077 1.2975 H 1 LIG1 0.0319 20 H -1.8069 -2.1313 2.6720 H 1 LIG1 0.0274 21 H -0.9230 -1.2437 3.8234 H 1 LIG1 0.0274 22 H 0.9283 -4.4710 -0.3731 H 1 LIG1 0.0316 23 H -0.7819 -4.3867 -0.6900 H 1 LIG1 0.0316 24 H -2.2706 -3.8634 1.4555 H 1 LIG1 0.0269 25 H -2.2316 -5.5067 0.9688 H 1 LIG1 0.0269 26 H -0.7146 -3.6780 5.0528 H 1 LIG1 0.0266 27 H -1.9796 -2.5446 5.2734 H 1 LIG1 0.0266 28 H 1.5893 -2.5087 4.4878 H 1 LIG1 0.0239 29 H 2.4687 -2.1390 3.0104 H 1 LIG1 0.0239 30 H 1.4088 -0.9493 3.7449 H 1 LIG1 0.0239 31 H -3.0896 -5.9270 2.9723 H 1 LIG1 0.0265 32 H -1.4638 -5.9499 3.5352 H 1 LIG1 0.0265 33 H -3.0232 -4.6415 4.9666 H 1 LIG1 0.0265 34 H -3.4501 -3.6098 3.6418 H 1 LIG1 0.0265 35 H 1.2430 -5.8174 3.2887 H 1 LIG1 0.1185 36 H 1.6315 -4.4959 4.1422 H 1 LIG1 0.1185 37 H 0.4357 0.1368 2.1560 H 1 LIG1 0.0657 38 H -0.0941 -2.4228 -2.0616 H 1 LIG1 0.0622 39 H 0.0581 0.0420 -2.1169 H 1 LIG1 0.0654 40 H 0.2737 1.9655 -0.8654 H 1 LIG1 0.2921 41 H 1.6260 -4.0866 1.9454 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4192 1.4624 -0.2617 O.3 1 LIG1 -0.5068 2 N 1.0426 -4.6273 3.5934 N.3 1 LIG1 -0.3262 3 C 0.2242 -2.3765 2.7043 C.3 1 LIG1 0.0087 4 C 0.6766 -3.8471 2.4217 C.3 1 LIG1 0.0174 5 C -0.2057 -4.6292 1.4089 C.3 1 LIG1 -0.0210 6 C -1.2363 -2.1852 3.2181 C.3 1 LIG1 -0.0422 7 C -0.8881 -3.7184 0.3598 C.3 1 LIG1 -0.0231 8 C 0.2845 -1.6719 1.3366 C.ar 1 LIG1 -0.0334 9 C -1.1622 -5.7380 1.9391 C.3 1 LIG1 -0.0485 10 C -0.2478 -2.3446 0.2061 C.ar 1 LIG1 -0.0431 11 C -1.8044 -3.1830 4.2397 C.3 1 LIG1 -0.0522 12 C 1.1957 -1.7370 3.7329 C.3 1 LIG1 -0.0541 13 C -1.8461 -5.6139 3.3204 C.3 1 LIG1 -0.0527 14 C -2.6307 -4.3289 3.6185 C.3 1 LIG1 -0.0530 15 C 0.8415 -0.3808 1.1615 C.ar 1 LIG1 -0.0162 16 C -0.2121 -1.7372 -1.0660 C.ar 1 LIG1 -0.0548 17 C 0.8760 0.2197 -0.1117 C.ar 1 LIG1 0.1172 18 C 0.3510 -0.4587 -1.2266 C.ar 1 LIG1 -0.0199 19 H 0.5299 -5.1817 0.8214 H 1 LIG1 0.0319 20 H -1.3103 -1.1843 3.6455 H 1 LIG1 0.0274 21 H -1.9376 -2.1416 2.3864 H 1 LIG1 0.0274 22 H -0.9105 -4.2271 -0.6049 H 1 LIG1 0.0316 23 H -1.9320 -3.5569 0.6273 H 1 LIG1 0.0316 24 H -1.9342 -5.9176 1.1897 H 1 LIG1 0.0269 25 H -0.5959 -6.6698 1.9661 H 1 LIG1 0.0269 26 H -1.0396 -3.5506 4.9230 H 1 LIG1 0.0266 27 H -2.4895 -2.6181 4.8731 H 1 LIG1 0.0266 28 H 2.2282 -1.7715 3.3834 H 1 LIG1 0.0239 29 H 1.1573 -2.2468 4.6955 H 1 LIG1 0.0239 30 H 0.9496 -0.6965 3.9443 H 1 LIG1 0.0239 31 H -2.5536 -6.4418 3.3806 H 1 LIG1 0.0265 32 H -1.1464 -5.8161 4.1296 H 1 LIG1 0.0265 33 H -3.3919 -4.5953 4.3530 H 1 LIG1 0.0265 34 H -3.1904 -4.0006 2.7425 H 1 LIG1 0.0265 35 H 1.4645 -5.4983 3.3050 H 1 LIG1 0.1185 36 H 1.7399 -4.1294 4.1280 H 1 LIG1 0.1185 37 H 1.2519 0.1744 1.9899 H 1 LIG1 0.0657 38 H -0.6218 -2.2489 -1.9246 H 1 LIG1 0.0622 39 H 0.3734 -0.0018 -2.2051 H 1 LIG1 0.0654 40 H 1.3925 1.7748 -1.1529 H 1 LIG1 0.2921 41 H 1.6409 -3.7339 1.9224 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8006 1.5717 0.0479 O.3 1 LIG1 -0.5068 2 N 1.8055 -4.3952 2.2971 N.3 1 LIG1 -0.3262 3 C 0.2029 -2.5346 2.7626 C.3 1 LIG1 0.0087 4 C 0.4171 -4.0719 2.6030 C.3 1 LIG1 0.0174 5 C -0.4459 -4.7320 1.5067 C.3 1 LIG1 -0.0210 6 C -1.1881 -2.1926 3.3751 C.3 1 LIG1 -0.0422 7 C -0.2441 -4.0440 0.1407 C.3 1 LIG1 -0.0231 8 C 0.2754 -1.8351 1.3931 C.ar 1 LIG1 -0.0334 9 C -1.9534 -4.8774 1.8286 C.3 1 LIG1 -0.0485 10 C 0.0444 -2.5467 0.1819 C.ar 1 LIG1 -0.0431 11 C -1.6749 -3.0679 4.5522 C.3 1 LIG1 -0.0522 12 C 1.2786 -1.9855 3.7428 C.3 1 LIG1 -0.0541 13 C -2.3038 -5.2805 3.2757 C.3 1 LIG1 -0.0527 14 C -2.7481 -4.1110 4.1783 C.3 1 LIG1 -0.0530 15 C 0.5182 -0.4410 1.3232 C.ar 1 LIG1 -0.0162 16 C 0.0907 -1.8653 -1.0529 C.ar 1 LIG1 -0.0548 17 C 0.5603 0.2291 0.0867 C.ar 1 LIG1 0.1172 18 C 0.3500 -0.4849 -1.1049 C.ar 1 LIG1 -0.0199 19 H -0.1020 -5.7629 1.4009 H 1 LIG1 0.0319 20 H -1.1726 -1.1536 3.7072 H 1 LIG1 0.0274 21 H -1.9535 -2.1872 2.6012 H 1 LIG1 0.0274 22 H 0.6142 -4.5039 -0.3509 H 1 LIG1 0.0316 23 H -1.0935 -4.2345 -0.5167 H 1 LIG1 0.0316 24 H -2.5057 -3.9833 1.5437 H 1 LIG1 0.0269 25 H -2.3464 -5.6486 1.1645 H 1 LIG1 0.0269 26 H -0.8479 -3.5308 5.0891 H 1 LIG1 0.0266 27 H -2.1319 -2.3997 5.2831 H 1 LIG1 0.0266 28 H 1.3128 -2.5725 4.6609 H 1 LIG1 0.0239 29 H 2.2774 -2.0045 3.3058 H 1 LIG1 0.0239 30 H 1.0889 -0.9563 4.0457 H 1 LIG1 0.0239 31 H -3.1456 -5.9722 3.2252 H 1 LIG1 0.0265 32 H -1.5017 -5.8559 3.7375 H 1 LIG1 0.0265 33 H -3.1327 -4.5366 5.1057 H 1 LIG1 0.0265 34 H -3.5993 -3.6052 3.7207 H 1 LIG1 0.0265 35 H 1.9332 -5.3970 2.2994 H 1 LIG1 0.1185 36 H 2.4071 -4.0241 3.0183 H 1 LIG1 0.1185 37 H 0.6656 0.1399 2.2201 H 1 LIG1 0.0657 38 H -0.0754 -2.4064 -1.9730 H 1 LIG1 0.0622 39 H 0.3804 0.0205 -2.0591 H 1 LIG1 0.0654 40 H 0.8077 1.9225 -0.8293 H 1 LIG1 0.2921 41 H 0.2499 -4.5690 3.5551 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6385 1.5669 -0.0492 O.3 1 LIG1 -0.5068 2 N 1.8813 -4.2002 2.5717 N.3 1 LIG1 -0.3262 3 C 0.1018 -2.4592 2.7951 C.3 1 LIG1 0.0087 4 C 0.4490 -3.9792 2.7312 C.3 1 LIG1 0.0174 5 C -0.2504 -4.7522 1.5929 C.3 1 LIG1 -0.0210 6 C -1.3640 -2.2072 3.2584 C.3 1 LIG1 -0.0422 7 C 0.0282 -4.1069 0.2198 C.3 1 LIG1 -0.0231 8 C 0.2517 -1.8132 1.4058 C.ar 1 LIG1 -0.0334 9 C -1.7661 -5.0071 1.7802 C.3 1 LIG1 -0.0485 10 C 0.1945 -2.5905 0.2145 C.ar 1 LIG1 -0.0431 11 C -1.8928 -3.0702 4.4265 C.3 1 LIG1 -0.0522 12 C 1.0321 -1.7842 3.8430 C.3 1 LIG1 -0.0541 13 C -2.2223 -5.3775 3.2064 C.3 1 LIG1 -0.0527 14 C -2.8408 -4.2121 4.0057 C.3 1 LIG1 -0.0530 15 C 0.3913 -0.4079 1.2909 C.ar 1 LIG1 -0.0162 16 C 0.3067 -1.9590 -1.0424 C.ar 1 LIG1 -0.0548 17 C 0.5004 0.2119 0.0325 C.ar 1 LIG1 0.1172 18 C 0.4620 -0.5653 -1.1373 C.ar 1 LIG1 -0.0199 19 H 0.1809 -5.7550 1.5700 H 1 LIG1 0.0319 20 H -1.4613 -1.1577 3.5395 H 1 LIG1 0.0274 21 H -2.0493 -2.2964 2.4174 H 1 LIG1 0.0274 22 H 0.9630 -4.5148 -0.1671 H 1 LIG1 0.0316 23 H -0.7365 -4.3930 -0.5037 H 1 LIG1 0.0316 24 H -2.3560 -4.1736 1.4020 H 1 LIG1 0.0269 25 H -2.0323 -5.8345 1.1208 H 1 LIG1 0.0269 26 H -1.0880 -3.4415 5.0597 H 1 LIG1 0.0266 27 H -2.4686 -2.4121 5.0783 H 1 LIG1 0.0266 28 H 2.0669 -1.7393 3.5022 H 1 LIG1 0.0239 29 H 0.7350 -0.7623 4.0765 H 1 LIG1 0.0239 30 H 1.0230 -2.3281 4.7878 H 1 LIG1 0.0239 31 H -2.9990 -6.1373 3.1117 H 1 LIG1 0.0265 32 H -1.4262 -5.8659 3.7682 H 1 LIG1 0.0265 33 H -3.2790 -4.6292 4.9131 H 1 LIG1 0.0265 34 H -3.6805 -3.7969 3.4470 H 1 LIG1 0.0265 35 H 2.0854 -5.1871 2.6346 H 1 LIG1 0.1185 36 H 2.3799 -3.7517 3.3267 H 1 LIG1 0.1185 37 H 0.4060 0.2195 2.1683 H 1 LIG1 0.0657 38 H 0.2726 -2.5493 -1.9465 H 1 LIG1 0.0622 39 H 0.5451 -0.0989 -2.1080 H 1 LIG1 0.0654 40 H 0.7030 1.8808 -0.9380 H 1 LIG1 0.2921 41 H 0.2297 -4.4487 3.6867 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7537 1.7647 -0.0309 O.3 1 LIG1 -0.5068 2 N 0.8503 -4.7476 3.4952 N.3 1 LIG1 -0.3262 3 C 0.3702 -2.3721 2.7005 C.3 1 LIG1 0.0087 4 C 0.5157 -3.8746 2.3799 C.3 1 LIG1 0.0174 5 C -0.7123 -4.2568 1.5314 C.3 1 LIG1 -0.0210 6 C -0.9404 -2.0448 3.5152 C.3 1 LIG1 -0.0422 7 C -0.3838 -3.8451 0.1021 C.3 1 LIG1 -0.0231 8 C 0.3053 -1.6481 1.3216 C.ar 1 LIG1 -0.0334 9 C -1.4460 -5.5561 1.8720 C.3 1 LIG1 -0.0485 10 C -0.0172 -2.3508 0.1084 C.ar 1 LIG1 -0.0431 11 C -1.5764 -3.1266 4.4502 C.3 1 LIG1 -0.0522 12 C 1.6155 -1.9134 3.5024 C.3 1 LIG1 -0.0541 13 C -2.0657 -5.5172 3.3032 C.3 1 LIG1 -0.0527 14 C -2.5964 -4.1492 3.8417 C.3 1 LIG1 -0.0530 15 C 0.5449 -0.2551 1.2458 C.ar 1 LIG1 -0.0162 16 C -0.0425 -1.6591 -1.1199 C.ar 1 LIG1 -0.0548 17 C 0.5109 0.4227 0.0128 C.ar 1 LIG1 0.1172 18 C 0.2256 -0.2801 -1.1711 C.ar 1 LIG1 -0.0199 19 H -1.5268 -3.5608 1.6866 H 1 LIG1 0.0319 20 H -0.7476 -1.1525 4.1121 H 1 LIG1 0.0274 21 H -1.7260 -1.7157 2.8336 H 1 LIG1 0.0274 22 H 0.4417 -4.4322 -0.3020 H 1 LIG1 0.0316 23 H -1.2449 -4.0065 -0.5478 H 1 LIG1 0.0316 24 H -2.2523 -5.6923 1.1502 H 1 LIG1 0.0269 25 H -0.7893 -6.4189 1.7587 H 1 LIG1 0.0269 26 H -0.8272 -3.6255 5.0622 H 1 LIG1 0.0266 27 H -2.1535 -2.5564 5.1792 H 1 LIG1 0.0266 28 H 1.6908 -2.4318 4.4584 H 1 LIG1 0.0239 29 H 2.5354 -2.1058 2.9492 H 1 LIG1 0.0239 30 H 1.5944 -0.8517 3.7432 H 1 LIG1 0.0239 31 H -2.8969 -6.2232 3.3054 H 1 LIG1 0.0265 32 H -1.3688 -5.9326 4.0298 H 1 LIG1 0.0265 33 H -3.2772 -4.4047 4.6547 H 1 LIG1 0.0265 34 H -3.2367 -3.6644 3.1043 H 1 LIG1 0.0265 35 H 0.9999 -5.6876 3.1580 H 1 LIG1 0.1185 36 H 1.7192 -4.4469 3.9129 H 1 LIG1 0.1185 37 H 0.7542 0.3164 2.1366 H 1 LIG1 0.0657 38 H -0.2813 -2.1871 -2.0316 H 1 LIG1 0.0622 39 H 0.1981 0.2360 -2.1196 H 1 LIG1 0.0654 40 H 0.7061 2.1230 -0.9037 H 1 LIG1 0.2921 41 H 1.4032 -3.9866 1.7542 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4723 1.6752 -0.2933 O.3 1 LIG1 -0.5068 2 N 0.8941 -4.5715 3.6632 N.3 1 LIG1 -0.3262 3 C 0.2661 -2.3021 2.6832 C.3 1 LIG1 0.0087 4 C 0.5594 -3.8026 2.4737 C.3 1 LIG1 0.0174 5 C -0.5740 -4.3445 1.5818 C.3 1 LIG1 -0.0210 6 C -1.1176 -2.0430 3.3951 C.3 1 LIG1 -0.0422 7 C -0.1898 -3.9946 0.1500 C.3 1 LIG1 -0.0231 8 C 0.2293 -1.6736 1.2572 C.ar 1 LIG1 -0.0334 9 C -1.2150 -5.6805 1.9652 C.3 1 LIG1 -0.0485 10 C 0.0471 -2.4760 0.0772 C.ar 1 LIG1 -0.0431 11 C -1.7185 -3.1172 4.3615 C.3 1 LIG1 -0.0522 12 C 1.4133 -1.6854 3.5246 C.3 1 LIG1 -0.0541 13 C -1.9272 -5.6084 3.3513 C.3 1 LIG1 -0.0527 14 C -2.6061 -4.2624 3.7642 C.3 1 LIG1 -0.0530 15 C 0.3539 -0.2722 1.1020 C.ar 1 LIG1 -0.0162 16 C 0.0426 -1.8668 -1.1943 C.ar 1 LIG1 -0.0548 17 C 0.3423 0.3222 -0.1738 C.ar 1 LIG1 0.1172 18 C 0.1952 -0.4752 -1.3223 C.ar 1 LIG1 -0.0199 19 H -1.4531 -3.7157 1.6413 H 1 LIG1 0.0319 20 H -1.8825 -1.8282 2.6475 H 1 LIG1 0.0274 21 H -1.0405 -1.1019 3.9408 H 1 LIG1 0.0274 22 H 0.7071 -4.5296 -0.1642 H 1 LIG1 0.0316 23 H -0.9901 -4.2720 -0.5374 H 1 LIG1 0.0316 24 H -1.9583 -5.9324 1.2078 H 1 LIG1 0.0269 25 H -0.4812 -6.4867 1.9493 H 1 LIG1 0.0269 26 H -0.9707 -3.5084 5.0491 H 1 LIG1 0.0266 27 H -2.3880 -2.5566 5.0150 H 1 LIG1 0.0266 28 H 2.3802 -1.8289 3.0410 H 1 LIG1 0.0239 29 H 1.2864 -0.6169 3.6916 H 1 LIG1 0.0239 30 H 1.4703 -2.1348 4.5161 H 1 LIG1 0.0239 31 H -2.6936 -6.3841 3.3519 H 1 LIG1 0.0265 32 H -1.2459 -5.9141 4.1443 H 1 LIG1 0.0265 33 H -3.3140 -4.5267 4.5508 H 1 LIG1 0.0265 34 H -3.2362 -3.8832 2.9591 H 1 LIG1 0.0265 35 H 1.1448 -5.5135 3.3995 H 1 LIG1 0.1185 36 H 1.7054 -4.1692 4.1103 H 1 LIG1 0.1185 37 H 0.4557 0.3698 1.9631 H 1 LIG1 0.0657 38 H -0.0908 -2.4695 -2.0808 H 1 LIG1 0.0622 39 H 0.1854 -0.0235 -2.3034 H 1 LIG1 0.0654 40 H 0.4510 1.9731 -1.1896 H 1 LIG1 0.2921 41 H 1.4920 -3.8736 1.9106 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0219 1.6617 -0.0120 O.3 1 LIG1 -0.5068 2 N 1.5678 -4.3849 2.1159 N.3 1 LIG1 -0.3262 3 C 0.2119 -2.3676 2.7753 C.3 1 LIG1 0.0087 4 C 0.2766 -3.8952 2.5844 C.3 1 LIG1 0.0174 5 C -0.8451 -4.2661 1.6002 C.3 1 LIG1 -0.0210 6 C -1.1364 -1.9965 3.4986 C.3 1 LIG1 -0.0422 7 C -0.4743 -3.8596 0.1745 C.3 1 LIG1 -0.0231 8 C 0.2736 -1.6798 1.3830 C.ar 1 LIG1 -0.0334 9 C -1.5738 -5.5574 1.9560 C.3 1 LIG1 -0.0485 10 C -0.0321 -2.3891 0.1730 C.ar 1 LIG1 -0.0431 11 C -1.7635 -3.0407 4.4843 C.3 1 LIG1 -0.0522 12 C 1.3835 -1.9301 3.6924 C.3 1 LIG1 -0.0541 13 C -2.1132 -5.4986 3.4174 C.3 1 LIG1 -0.0527 14 C -2.7216 -4.1451 3.9151 C.3 1 LIG1 -0.0530 15 C 0.6138 -0.3092 1.2929 C.ar 1 LIG1 -0.0162 16 C 0.0475 -1.7260 -1.0690 C.ar 1 LIG1 -0.0548 17 C 0.6852 0.3408 0.0466 C.ar 1 LIG1 0.1172 18 C 0.4083 -0.3688 -1.1352 C.ar 1 LIG1 -0.0199 19 H -1.6774 -3.5829 1.7131 H 1 LIG1 0.0319 20 H -0.9896 -1.0596 4.0373 H 1 LIG1 0.0274 21 H -1.9009 -1.7360 2.7657 H 1 LIG1 0.0274 22 H 0.3206 -4.4868 -0.2298 H 1 LIG1 0.0316 23 H -1.3347 -3.9783 -0.4854 H 1 LIG1 0.0316 24 H -2.4095 -5.6941 1.2684 H 1 LIG1 0.0269 25 H -0.9199 -6.4200 1.8254 H 1 LIG1 0.0269 26 H -1.0038 -3.4785 5.1320 H 1 LIG1 0.0266 27 H -2.3778 -2.4528 5.1673 H 1 LIG1 0.0266 28 H 1.3890 -2.5037 4.6197 H 1 LIG1 0.0239 29 H 2.3516 -2.0724 3.2115 H 1 LIG1 0.0239 30 H 1.3221 -0.8805 3.9779 H 1 LIG1 0.0239 31 H -2.8840 -6.2657 3.5005 H 1 LIG1 0.0265 32 H -1.3400 -5.8187 4.1159 H 1 LIG1 0.0265 33 H -3.3837 -4.4115 4.7399 H 1 LIG1 0.0265 34 H -3.3902 -3.7239 3.1638 H 1 LIG1 0.0265 35 H 1.5534 -5.3936 2.0703 H 1 LIG1 0.1185 36 H 2.2871 -4.1342 2.7789 H 1 LIG1 0.1185 37 H 0.8216 0.2650 2.1825 H 1 LIG1 0.0657 38 H -0.1777 -2.2601 -1.9805 H 1 LIG1 0.0622 39 H 0.4618 0.1250 -2.0943 H 1 LIG1 0.0654 40 H 1.0423 2.0011 -0.8935 H 1 LIG1 0.2921 41 H 0.1604 -4.3827 3.5470 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE DEZOCINE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6937 1.6660 -0.0863 O.3 1 LIG1 -0.5068 2 N 1.6834 -4.1933 2.3790 N.3 1 LIG1 -0.3262 3 C 0.0304 -2.3356 2.7786 C.3 1 LIG1 0.0087 4 C 0.2966 -3.8494 2.6703 C.3 1 LIG1 0.0174 5 C -0.6465 -4.3877 1.5815 C.3 1 LIG1 -0.0210 6 C -1.4296 -2.1078 3.3219 C.3 1 LIG1 -0.0422 7 C -0.1561 -3.9872 0.1907 C.3 1 LIG1 -0.0231 8 C 0.1791 -1.6929 1.3715 C.ar 1 LIG1 -0.0334 9 C -1.2564 -5.7455 1.9120 C.3 1 LIG1 -0.0485 10 C 0.1074 -2.4746 0.1697 C.ar 1 LIG1 -0.0431 11 C -2.0445 -3.1869 4.2773 C.3 1 LIG1 -0.0522 12 C 1.0230 -1.7274 3.8034 C.3 1 LIG1 -0.0541 13 C -1.9719 -5.7038 3.2964 C.3 1 LIG1 -0.0527 14 C -2.7905 -4.4186 3.6544 C.3 1 LIG1 -0.0530 15 C 0.3646 -0.2948 1.2557 C.ar 1 LIG1 -0.0162 16 C 0.2584 -1.8492 -1.0850 C.ar 1 LIG1 -0.0548 17 C 0.5095 0.3165 -0.0037 C.ar 1 LIG1 0.1172 18 C 0.4629 -0.4611 -1.1741 C.ar 1 LIG1 -0.0199 19 H -1.5607 -3.8079 1.5641 H 1 LIG1 0.0319 20 H -1.4600 -1.1423 3.8283 H 1 LIG1 0.0274 21 H -2.1250 -1.9676 2.4935 H 1 LIG1 0.0274 22 H 0.7499 -4.5260 -0.0880 H 1 LIG1 0.0316 23 H -0.9104 -4.2325 -0.5583 H 1 LIG1 0.0316 24 H -1.9809 -6.0064 1.1395 H 1 LIG1 0.0269 25 H -0.4949 -6.5257 1.8998 H 1 LIG1 0.0269 26 H -1.3228 -3.5064 5.0290 H 1 LIG1 0.0266 27 H -2.8017 -2.6557 4.8553 H 1 LIG1 0.0266 28 H 2.0522 -1.7666 3.4457 H 1 LIG1 0.0239 29 H 0.9835 -2.2644 4.7517 H 1 LIG1 0.0239 30 H 0.8049 -0.6842 4.0291 H 1 LIG1 0.0239 31 H -2.6517 -6.5560 3.3263 H 1 LIG1 0.0265 32 H -1.2567 -5.9032 4.0945 H 1 LIG1 0.0265 33 H -3.5117 -4.7359 4.4086 H 1 LIG1 0.0265 34 H -3.4081 -4.1079 2.8112 H 1 LIG1 0.0265 35 H 1.7930 -5.1971 2.3806 H 1 LIG1 0.1185 36 H 2.2828 -3.8343 3.1081 H 1 LIG1 0.1185 37 H 0.3944 0.3302 2.1347 H 1 LIG1 0.0657 38 H 0.2094 -2.4373 -1.9898 H 1 LIG1 0.0622 39 H 0.5738 0.0028 -2.1432 H 1 LIG1 0.0654 40 H 0.7806 1.9754 -0.9747 H 1 LIG1 0.2921 41 H 0.1227 -4.3146 3.6352 H 1 LIG1 0.0470 @BOND 1 1 17 1 2 1 40 1 3 2 4 1 4 2 35 1 5 2 36 1 6 3 4 1 7 3 6 1 8 3 8 1 9 3 12 1 10 4 5 1 11 4 41 1 12 5 19 1 13 5 7 1 14 5 9 1 15 6 11 1 16 6 20 1 17 6 21 1 18 7 10 1 19 7 22 1 20 7 23 1 21 8 10 ar 22 8 15 ar 23 9 13 1 24 9 24 1 25 9 25 1 26 10 16 ar 27 11 14 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 14 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 17 ar 39 15 37 1 40 16 18 ar 41 16 38 1 42 17 18 ar 43 18 39 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2415 1.2097 0.0593 N.4 1 LIG1 0.2473 2 C 0.4178 0.0835 1.0428 C.3 1 LIG1 -0.0152 3 C 1.5794 1.1231 -0.6216 C.3 1 LIG1 -0.0152 4 C 4.9753 -0.0654 1.7971 C.2 1 LIG1 0.3171 5 C 5.6951 -1.4083 1.6003 C.3 1 LIG1 0.1044 6 C 2.7837 0.9491 1.6918 C.3 1 LIG1 0.1133 7 C 1.3897 0.4783 2.1971 C.3 1 LIG1 0.0278 8 C 2.7327 1.6352 0.2940 C.3 1 LIG1 0.0278 9 O 3.6424 -0.1843 1.6400 O.3 1 LIG1 -0.4605 10 O 5.5779 0.9807 2.0435 O.2 1 LIG1 -0.2501 11 C 1.0759 -1.0787 0.2544 C.3 1 LIG1 -0.0044 12 C 1.7912 -0.3759 -0.9081 C.3 1 LIG1 -0.0044 13 C -0.9591 1.0538 -0.8823 C.3 1 LIG1 -0.0246 14 C 5.3899 -1.9734 0.2157 C.ar 1 LIG1 -0.0315 15 H 5.2564 -2.0817 2.3376 H 1 LIG1 0.0485 16 C 0.0139 2.5333 0.7389 C.3 1 LIG1 -0.0405 17 C 7.2101 -1.3288 1.8916 C.3 1 LIG1 0.0612 18 O 7.7396 -2.6281 2.0564 O.3 1 LIG1 -0.3939 19 C 5.8416 -1.3204 -0.9538 C.ar 1 LIG1 -0.0577 20 C 4.6236 -3.1528 0.0977 C.ar 1 LIG1 -0.0577 21 C -0.8106 1.7915 -2.2339 C.3 1 LIG1 -0.0218 22 C -1.5276 -0.3602 -1.1463 C.3 1 LIG1 -0.0218 23 C 4.3092 -3.6723 -1.1729 C.ar 1 LIG1 -0.0615 24 C 5.5277 -1.8410 -2.2241 C.ar 1 LIG1 -0.0615 25 C 4.7608 -3.0166 -2.3341 C.ar 1 LIG1 -0.0617 26 H -0.5329 -0.2128 1.4866 H 1 LIG1 0.0853 27 H 1.6309 1.7052 -1.5399 H 1 LIG1 0.0853 28 H 3.1899 1.6491 2.4236 H 1 LIG1 0.0738 29 H 0.9420 1.2455 2.8277 H 1 LIG1 0.0356 30 H 1.5149 -0.3661 2.8767 H 1 LIG1 0.0356 31 H 3.6858 1.5055 -0.2204 H 1 LIG1 0.0356 32 H 2.6616 2.7151 0.4175 H 1 LIG1 0.0356 33 H 1.7642 -1.6629 0.8649 H 1 LIG1 0.0322 34 H 0.3537 -1.8063 -0.1087 H 1 LIG1 0.0322 35 H 1.3412 -0.6520 -1.8610 H 1 LIG1 0.0322 36 H 2.8450 -0.6480 -0.9726 H 1 LIG1 0.0322 37 H -1.8055 1.5348 -0.3890 H 1 LIG1 0.0846 38 H -0.0960 3.3375 0.0122 H 1 LIG1 0.0778 39 H -0.8997 2.5063 1.3350 H 1 LIG1 0.0778 40 H 0.7871 2.8715 1.4228 H 1 LIG1 0.0778 41 H 7.7490 -0.8076 1.0998 H 1 LIG1 0.0568 42 H 7.3984 -0.7849 2.8183 H 1 LIG1 0.0568 43 H 8.6655 -2.5572 2.2334 H 1 LIG1 0.2094 44 H 6.4234 -0.4132 -0.8816 H 1 LIG1 0.0621 45 H 4.2687 -3.6606 0.9826 H 1 LIG1 0.0621 46 H -1.7671 1.8302 -2.7563 H 1 LIG1 0.0284 47 H -0.4755 2.8215 -2.1185 H 1 LIG1 0.0284 48 H -0.1130 1.2819 -2.8991 H 1 LIG1 0.0284 49 H -1.7731 -0.9016 -0.2337 H 1 LIG1 0.0284 50 H -0.8708 -0.9718 -1.7618 H 1 LIG1 0.0284 51 H -2.4633 -0.2839 -1.7012 H 1 LIG1 0.0284 52 H 3.7207 -4.5741 -1.2565 H 1 LIG1 0.0618 53 H 5.8737 -1.3370 -3.1145 H 1 LIG1 0.0618 54 H 4.5195 -3.4153 -3.3084 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1098 1.2192 0.5330 N.4 1 LIG1 0.2473 2 C 1.0198 2.3763 0.8343 C.3 1 LIG1 -0.0152 3 C 0.5506 0.9404 -0.8828 C.3 1 LIG1 -0.0152 4 C 5.1293 0.1560 -0.7950 C.2 1 LIG1 0.3171 5 C 6.1569 -0.8301 -0.2181 C.3 1 LIG1 0.1044 6 C 3.0560 1.2611 -0.2575 C.3 1 LIG1 0.1133 7 C 2.4915 1.9349 1.0188 C.3 1 LIG1 0.0278 8 C 2.0076 0.4026 -1.0203 C.3 1 LIG1 0.0278 9 O 4.1806 0.4744 0.1061 O.3 1 LIG1 -0.4605 10 O 5.1800 0.5638 -1.9568 O.2 1 LIG1 -0.2501 11 C 0.9494 3.2944 -0.4160 C.3 1 LIG1 -0.0044 12 C 0.5678 2.3351 -1.5606 C.3 1 LIG1 -0.0044 13 C 0.1371 0.0835 1.5786 C.3 1 LIG1 -0.0246 14 C 5.4564 -2.0906 0.2832 C.ar 1 LIG1 -0.0315 15 H 6.5901 -0.3242 0.6455 H 1 LIG1 0.0485 16 C -1.3006 1.7550 0.5236 C.3 1 LIG1 -0.0405 17 C 7.3086 -1.1425 -1.1988 C.3 1 LIG1 0.0612 18 O 8.3867 -1.7368 -0.5056 O.3 1 LIG1 -0.3939 19 C 4.7625 -2.9416 -0.6073 C.ar 1 LIG1 -0.0577 20 C 5.4809 -2.4017 1.6596 C.ar 1 LIG1 -0.0577 21 C -1.2013 -0.6936 1.7554 C.3 1 LIG1 -0.0218 22 C 1.2047 -1.0375 1.4968 C.3 1 LIG1 -0.0218 23 C 4.8173 -3.5465 2.1418 C.ar 1 LIG1 -0.0615 24 C 4.0988 -4.0859 -0.1244 C.ar 1 LIG1 -0.0615 25 C 4.1253 -4.3883 1.2503 C.ar 1 LIG1 -0.0617 26 H 0.6928 2.9097 1.7286 H 1 LIG1 0.0853 27 H -0.1413 0.2638 -1.3864 H 1 LIG1 0.0853 28 H 3.3835 2.0613 -0.9231 H 1 LIG1 0.0738 29 H 3.1060 2.8065 1.2474 H 1 LIG1 0.0356 30 H 2.5922 1.3071 1.9012 H 1 LIG1 0.0356 31 H 2.0893 -0.6498 -0.7767 H 1 LIG1 0.0356 32 H 2.2832 0.3990 -2.0757 H 1 LIG1 0.0356 33 H 0.1972 4.0751 -0.2986 H 1 LIG1 0.0322 34 H 1.8894 3.8127 -0.6104 H 1 LIG1 0.0322 35 H 1.2640 2.4020 -2.3979 H 1 LIG1 0.0322 36 H -0.4121 2.5874 -1.9672 H 1 LIG1 0.0322 37 H 0.3024 0.5837 2.5343 H 1 LIG1 0.0846 38 H -2.0000 1.0450 0.0813 H 1 LIG1 0.0778 39 H -1.6307 1.9905 1.5365 H 1 LIG1 0.0778 40 H -1.4683 2.6755 -0.0291 H 1 LIG1 0.0778 41 H 6.9840 -1.7970 -2.0084 H 1 LIG1 0.0568 42 H 7.6866 -0.2279 -1.6578 H 1 LIG1 0.0568 43 H 9.0786 -1.9205 -1.1228 H 1 LIG1 0.2094 44 H 4.7302 -2.7157 -1.6631 H 1 LIG1 0.0621 45 H 6.0057 -1.7599 2.3521 H 1 LIG1 0.0621 46 H -1.0931 -1.5141 2.4659 H 1 LIG1 0.0284 47 H -2.0120 -0.0876 2.1586 H 1 LIG1 0.0284 48 H -1.5334 -1.1353 0.8149 H 1 LIG1 0.0284 49 H 2.2358 -0.7103 1.4338 H 1 LIG1 0.0284 50 H 0.9990 -1.7285 0.6792 H 1 LIG1 0.0284 51 H 1.1741 -1.6439 2.4027 H 1 LIG1 0.0284 52 H 4.8386 -3.7783 3.1965 H 1 LIG1 0.0618 53 H 3.5682 -4.7313 -0.8089 H 1 LIG1 0.0618 54 H 3.6163 -5.2660 1.6207 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4504 1.5871 0.1104 N.4 1 LIG1 0.2473 2 C 0.8503 0.6989 -1.0376 C.3 1 LIG1 -0.0152 3 C 1.5774 1.2590 1.0503 C.3 1 LIG1 -0.0152 4 C 3.0761 -2.8375 0.9877 C.2 1 LIG1 0.3171 5 C 4.4431 -3.2990 0.4698 C.3 1 LIG1 0.1044 6 C 1.2639 -1.2939 0.5824 C.3 1 LIG1 0.1133 7 C 0.5753 -0.8032 -0.7232 C.3 1 LIG1 0.0278 8 C 1.4379 -0.1728 1.6499 C.3 1 LIG1 0.0278 9 O 2.5308 -1.8512 0.2447 O.3 1 LIG1 -0.4605 10 O 2.5714 -3.3435 1.9901 O.2 1 LIG1 -0.2501 11 C 2.3828 0.8657 -1.1991 C.3 1 LIG1 -0.0044 12 C 2.8532 1.3191 0.1901 C.3 1 LIG1 -0.0044 13 C 0.3348 3.0746 -0.2441 C.3 1 LIG1 -0.0246 14 C 5.4591 -2.1583 0.5217 C.ar 1 LIG1 -0.0315 15 H 4.7850 -4.0589 1.1738 H 1 LIG1 0.0485 16 C -0.9009 1.2288 0.6679 C.3 1 LIG1 -0.0405 17 C 4.3157 -3.9834 -0.9092 C.3 1 LIG1 0.0612 18 O 5.5032 -4.6802 -1.2258 O.3 1 LIG1 -0.3939 19 C 5.5733 -1.2110 -0.5226 C.ar 1 LIG1 -0.0577 20 C 6.2990 -2.0401 1.6504 C.ar 1 LIG1 -0.0577 21 C 0.5539 4.0343 0.9492 C.3 1 LIG1 -0.0218 22 C 1.1097 3.6167 -1.4682 C.3 1 LIG1 -0.0218 23 C 7.2367 -0.9929 1.7371 C.ar 1 LIG1 -0.0615 24 C 6.5101 -0.1633 -0.4354 C.ar 1 LIG1 -0.0615 25 C 7.3424 -0.0536 0.6942 C.ar 1 LIG1 -0.0617 26 H 0.3137 0.9580 -1.9505 H 1 LIG1 0.0853 27 H 1.6446 1.9437 1.8938 H 1 LIG1 0.0853 28 H 0.6478 -2.0912 1.0013 H 1 LIG1 0.0738 29 H -0.4965 -0.9916 -0.6732 H 1 LIG1 0.0356 30 H 0.9017 -1.4205 -1.5616 H 1 LIG1 0.0356 31 H 2.3034 -0.3872 2.2783 H 1 LIG1 0.0356 32 H 0.6060 -0.2039 2.3525 H 1 LIG1 0.0356 33 H 2.8694 -0.0560 -1.5157 H 1 LIG1 0.0322 34 H 2.6517 1.5912 -1.9636 H 1 LIG1 0.0322 35 H 3.2432 2.3356 0.1524 H 1 LIG1 0.0322 36 H 3.6546 0.6935 0.5840 H 1 LIG1 0.0322 37 H -0.6982 3.2406 -0.5550 H 1 LIG1 0.0846 38 H -1.1660 1.8715 1.5066 H 1 LIG1 0.0778 39 H -1.6741 1.3503 -0.0923 H 1 LIG1 0.0778 40 H -1.0242 0.2144 1.0366 H 1 LIG1 0.0778 41 H 3.5044 -4.7125 -0.8941 H 1 LIG1 0.0568 42 H 4.0799 -3.2778 -1.7053 H 1 LIG1 0.0568 43 H 5.6629 -5.3294 -0.5576 H 1 LIG1 0.2094 44 H 4.9406 -1.2704 -1.3944 H 1 LIG1 0.0621 45 H 6.2241 -2.7526 2.4590 H 1 LIG1 0.0621 46 H 0.2427 5.0465 0.6890 H 1 LIG1 0.0284 47 H -0.0174 3.7487 1.8316 H 1 LIG1 0.0284 48 H 1.6049 4.0950 1.2326 H 1 LIG1 0.0284 49 H 0.9100 3.0611 -2.3834 H 1 LIG1 0.0284 50 H 2.1843 3.6617 -1.3023 H 1 LIG1 0.0284 51 H 0.8011 4.6419 -1.6756 H 1 LIG1 0.0284 52 H 7.8744 -0.9100 2.6048 H 1 LIG1 0.0618 53 H 6.5887 0.5576 -1.2358 H 1 LIG1 0.0618 54 H 8.0611 0.7500 0.7608 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1449 1.3239 0.4587 N.4 1 LIG1 0.2473 2 C 1.1381 1.9651 -0.4681 C.3 1 LIG1 -0.0152 3 C -0.3389 0.2187 -0.4479 C.3 1 LIG1 -0.0152 4 C 4.2453 -1.2310 -1.7177 C.2 1 LIG1 0.3171 5 C 5.2637 -2.2409 -1.1663 C.3 1 LIG1 0.1044 6 C 2.0733 -0.2869 -1.2706 C.3 1 LIG1 0.1133 7 C 2.4075 1.1014 -0.6581 C.3 1 LIG1 0.0278 8 C 0.7257 -0.8733 -0.7755 C.3 1 LIG1 0.0278 9 O 3.1080 -1.2200 -0.9962 O.3 1 LIG1 -0.4605 10 O 4.4823 -0.5152 -2.6924 O.2 1 LIG1 -0.2501 11 C 0.4188 2.0639 -1.8407 C.3 1 LIG1 -0.0044 12 C -0.6223 0.9277 -1.7977 C.3 1 LIG1 -0.0044 13 C 0.6952 0.9782 1.8590 C.3 1 LIG1 -0.0246 14 C 5.5868 -1.9275 0.2923 C.ar 1 LIG1 -0.0315 15 H 4.7569 -3.2063 -1.1943 H 1 LIG1 0.0485 16 C -0.9676 2.3200 0.6744 C.3 1 LIG1 -0.0405 17 C 6.5307 -2.3577 -2.0422 C.3 1 LIG1 0.0612 18 O 7.2404 -3.5339 -1.7121 O.3 1 LIG1 -0.3939 19 C 6.2264 -0.7196 0.6536 C.ar 1 LIG1 -0.0577 20 C 5.2262 -2.8477 1.2998 C.ar 1 LIG1 -0.0577 21 C -0.3456 1.0342 3.0168 C.3 1 LIG1 -0.0218 22 C 1.4468 -0.3549 2.1043 C.3 1 LIG1 -0.0218 23 C 5.4983 -2.5642 2.6522 C.ar 1 LIG1 -0.0615 24 C 6.4982 -0.4368 2.0061 C.ar 1 LIG1 -0.0615 25 C 6.1338 -1.3587 3.0059 C.ar 1 LIG1 -0.0617 26 H 1.4295 2.9533 -0.1082 H 1 LIG1 0.0853 27 H -1.2396 -0.2519 -0.0511 H 1 LIG1 0.0853 28 H 1.9840 -0.1662 -2.3514 H 1 LIG1 0.0738 29 H 3.0955 1.6182 -1.3282 H 1 LIG1 0.0356 30 H 2.9627 1.0253 0.2738 H 1 LIG1 0.0356 31 H 0.8623 -1.5772 0.0364 H 1 LIG1 0.0356 32 H 0.3376 -1.5235 -1.5606 H 1 LIG1 0.0356 33 H -0.0687 3.0307 -1.9697 H 1 LIG1 0.0322 34 H 1.1046 1.9611 -2.6828 H 1 LIG1 0.0322 35 H -0.5399 0.2658 -2.6609 H 1 LIG1 0.0322 36 H -1.6357 1.3296 -1.8261 H 1 LIG1 0.0322 37 H 1.4122 1.7697 2.0833 H 1 LIG1 0.0846 38 H -1.8419 1.8568 1.1327 H 1 LIG1 0.0778 39 H -0.6319 3.1423 1.3080 H 1 LIG1 0.0778 40 H -1.3591 2.8126 -0.2116 H 1 LIG1 0.0778 41 H 6.2672 -2.4271 -3.0985 H 1 LIG1 0.0568 42 H 7.1813 -1.4898 -1.9305 H 1 LIG1 0.0568 43 H 8.0108 -3.5853 -2.2574 H 1 LIG1 0.2094 44 H 6.5052 -0.0026 -0.1048 H 1 LIG1 0.0621 45 H 4.7358 -3.7741 1.0388 H 1 LIG1 0.0621 46 H 0.0971 0.7229 3.9638 H 1 LIG1 0.0284 47 H -0.7338 2.0334 3.2113 H 1 LIG1 0.0284 48 H -1.1871 0.3660 2.8293 H 1 LIG1 0.0284 49 H 2.2683 -0.5722 1.4319 H 1 LIG1 0.0284 50 H 0.7626 -1.2034 2.1167 H 1 LIG1 0.0284 51 H 1.9091 -0.3409 3.0920 H 1 LIG1 0.0284 52 H 5.2191 -3.2722 3.4186 H 1 LIG1 0.0618 53 H 6.9858 0.4882 2.2766 H 1 LIG1 0.0618 54 H 6.3425 -1.1418 4.0432 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2688 1.5180 -0.1414 N.4 1 LIG1 0.2473 2 C 1.3831 2.5057 -0.3750 C.3 1 LIG1 -0.0152 3 C 0.7432 0.9387 1.1650 C.3 1 LIG1 -0.0152 4 C 4.2449 -0.9653 -1.0100 C.2 1 LIG1 0.3171 5 C 5.5787 -1.7172 -1.1393 C.3 1 LIG1 0.1044 6 C 3.1747 0.7985 0.3101 C.3 1 LIG1 0.1133 7 C 2.7097 1.7952 -0.7890 C.3 1 LIG1 0.0278 8 C 2.0044 0.0349 0.9876 C.3 1 LIG1 0.0278 9 O 4.2901 -0.0171 -0.0477 O.3 1 LIG1 -0.4605 10 O 3.2717 -1.2366 -1.7135 O.2 1 LIG1 -0.2501 11 C 1.6396 3.1872 0.9960 C.3 1 LIG1 -0.0044 12 C 1.1259 2.1624 2.0213 C.3 1 LIG1 -0.0044 13 C -1.1325 2.1405 -0.0851 C.3 1 LIG1 -0.0246 14 C 5.8882 -2.4927 0.1377 C.ar 1 LIG1 -0.0315 15 H 6.3378 -0.9418 -1.2489 H 1 LIG1 0.0485 16 C 0.1725 0.4929 -1.2362 C.3 1 LIG1 -0.0405 17 C 5.6439 -2.6090 -2.3990 C.3 1 LIG1 0.0612 18 O 6.9847 -2.9558 -2.6781 O.3 1 LIG1 -0.3939 19 C 5.0477 -3.5421 0.5746 C.ar 1 LIG1 -0.0577 20 C 7.0304 -2.1594 0.8969 C.ar 1 LIG1 -0.0577 21 C -2.1564 1.3350 0.7491 C.3 1 LIG1 -0.0218 22 C -1.2756 3.6412 0.2622 C.3 1 LIG1 -0.0218 23 C 7.3287 -2.8640 2.0794 C.ar 1 LIG1 -0.0615 24 C 5.3463 -4.2460 1.7572 C.ar 1 LIG1 -0.0615 25 C 6.4868 -3.9071 2.5101 C.ar 1 LIG1 -0.0617 26 H 1.1251 3.2262 -1.1514 H 1 LIG1 0.0853 27 H -0.0101 0.3305 1.6626 H 1 LIG1 0.0853 28 H 3.5954 1.4183 1.1011 H 1 LIG1 0.0738 29 H 2.6114 1.3202 -1.7635 H 1 LIG1 0.0356 30 H 3.4915 2.5414 -0.9353 H 1 LIG1 0.0356 31 H 2.3391 -0.3158 1.9645 H 1 LIG1 0.0356 32 H 1.7501 -0.8791 0.4535 H 1 LIG1 0.0356 33 H 2.6926 3.4235 1.1531 H 1 LIG1 0.0322 34 H 1.1275 4.1415 1.0976 H 1 LIG1 0.0322 35 H 0.2544 2.5483 2.5490 H 1 LIG1 0.0322 36 H 1.8713 1.9282 2.7824 H 1 LIG1 0.0322 37 H -1.5229 2.1223 -1.1042 H 1 LIG1 0.0846 38 H -0.6350 -0.2140 -1.0487 H 1 LIG1 0.0778 39 H -0.0286 0.9720 -2.1957 H 1 LIG1 0.0778 40 H 1.0502 -0.1179 -1.4036 H 1 LIG1 0.0778 41 H 5.0442 -3.5127 -2.2863 H 1 LIG1 0.0568 42 H 5.2612 -2.0769 -3.2711 H 1 LIG1 0.0568 43 H 7.0015 -3.5045 -3.4475 H 1 LIG1 0.2094 44 H 4.1695 -3.8096 0.0054 H 1 LIG1 0.0621 45 H 7.6831 -1.3614 0.5743 H 1 LIG1 0.0621 46 H -3.1682 1.7009 0.5713 H 1 LIG1 0.0284 47 H -2.1598 0.2739 0.5027 H 1 LIG1 0.0284 48 H -1.9736 1.4325 1.8195 H 1 LIG1 0.0284 49 H -1.0632 3.8561 1.3076 H 1 LIG1 0.0284 50 H -2.3060 3.9601 0.1009 H 1 LIG1 0.0284 51 H -0.6681 4.2884 -0.3688 H 1 LIG1 0.0284 52 H 8.2044 -2.6043 2.6558 H 1 LIG1 0.0618 53 H 4.7004 -5.0464 2.0867 H 1 LIG1 0.0618 54 H 6.7162 -4.4474 3.4168 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0855 1.2298 -0.4031 N.4 1 LIG1 0.2473 2 C 1.4155 1.8315 -0.7560 C.3 1 LIG1 -0.0152 3 C 0.5259 -0.2000 -0.2126 C.3 1 LIG1 -0.0152 4 C 5.0148 0.1671 1.0696 C.2 1 LIG1 0.3171 5 C 6.1117 -0.6038 0.3249 C.3 1 LIG1 0.1044 6 C 2.6316 0.5553 1.1467 C.3 1 LIG1 0.1133 7 C 2.3637 1.9297 0.4659 C.3 1 LIG1 0.0278 8 C 1.4481 -0.4449 1.0222 C.3 1 LIG1 0.0278 9 O 3.7813 -0.0587 0.5737 O.3 1 LIG1 -0.4605 10 O 5.2854 0.9101 2.0130 O.2 1 LIG1 -0.2501 11 C 2.0465 0.8611 -1.7890 C.3 1 LIG1 -0.0044 12 C 1.4044 -0.4998 -1.4555 C.3 1 LIG1 -0.0044 13 C -0.6741 1.9551 0.7280 C.3 1 LIG1 -0.0246 14 C 6.0018 -2.1063 0.5757 C.ar 1 LIG1 -0.0315 15 H 7.0526 -0.2707 0.7649 H 1 LIG1 0.0485 16 C -0.7895 1.3262 -1.6288 C.3 1 LIG1 -0.0405 17 C 6.1487 -0.2272 -1.1725 C.3 1 LIG1 0.0612 18 O 7.3724 -0.6309 -1.7512 O.3 1 LIG1 -0.3939 19 C 4.9942 -2.8880 -0.0360 C.ar 1 LIG1 -0.0577 20 C 6.9269 -2.7305 1.4403 C.ar 1 LIG1 -0.0577 21 C -2.2279 1.8887 0.6385 C.3 1 LIG1 -0.0218 22 C -0.3766 1.6282 2.2131 C.3 1 LIG1 -0.0218 23 C 6.8478 -4.1141 1.6912 C.ar 1 LIG1 -0.0615 24 C 4.9148 -4.2713 0.2155 C.ar 1 LIG1 -0.0615 25 C 5.8418 -4.8852 1.0789 C.ar 1 LIG1 -0.0617 26 H 1.2912 2.8260 -1.1880 H 1 LIG1 0.0853 27 H -0.3316 -0.8728 -0.1670 H 1 LIG1 0.0853 28 H 2.8241 0.7143 2.2088 H 1 LIG1 0.0738 29 H 3.3101 2.3731 0.1538 H 1 LIG1 0.0356 30 H 1.9733 2.6515 1.1795 H 1 LIG1 0.0356 31 H 0.8870 -0.4934 1.9475 H 1 LIG1 0.0356 32 H 1.8473 -1.4594 0.9699 H 1 LIG1 0.0356 33 H 1.8125 1.1579 -2.8117 H 1 LIG1 0.0322 34 H 3.1348 0.8351 -1.7353 H 1 LIG1 0.0322 35 H 2.1521 -1.2742 -1.2812 H 1 LIG1 0.0322 36 H 0.7978 -0.8551 -2.2891 H 1 LIG1 0.0322 37 H -0.4277 3.0105 0.6003 H 1 LIG1 0.0846 38 H -1.6807 0.7045 -1.5390 H 1 LIG1 0.0778 39 H -1.0965 2.3585 -1.8035 H 1 LIG1 0.0778 40 H -0.3461 1.0184 -2.5718 H 1 LIG1 0.0778 41 H 5.3206 -0.6670 -1.7283 H 1 LIG1 0.0568 42 H 6.0692 0.8538 -1.2959 H 1 LIG1 0.0568 43 H 8.0811 -0.2022 -1.2959 H 1 LIG1 0.2094 44 H 4.2730 -2.4334 -0.6982 H 1 LIG1 0.0621 45 H 7.7027 -2.1492 1.9170 H 1 LIG1 0.0621 46 H -2.6960 2.3701 1.4979 H 1 LIG1 0.0284 47 H -2.6411 2.4085 -0.2253 H 1 LIG1 0.0284 48 H -2.5830 0.8574 0.6247 H 1 LIG1 0.0284 49 H 0.6640 1.6701 2.5126 H 1 LIG1 0.0284 50 H -0.7931 0.6631 2.5014 H 1 LIG1 0.0284 51 H -0.8690 2.3590 2.8557 H 1 LIG1 0.0284 52 H 7.5596 -4.5839 2.3540 H 1 LIG1 0.0618 53 H 4.1422 -4.8618 -0.2544 H 1 LIG1 0.0618 54 H 5.7812 -5.9462 1.2714 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0998 0.9662 0.1674 N.4 1 LIG1 0.2473 2 C 0.6429 1.4338 -1.0569 C.3 1 LIG1 -0.0152 3 C 0.9430 1.2855 1.2043 C.3 1 LIG1 -0.0152 4 C 4.6916 -0.9159 -1.1777 C.2 1 LIG1 0.3171 5 C 5.3746 -2.2928 -1.1649 C.3 1 LIG1 0.1044 6 C 2.8153 0.2982 -0.2817 C.3 1 LIG1 0.1133 7 C 1.7907 0.4531 -1.4382 C.3 1 LIG1 0.0278 8 C 2.1610 0.3159 1.1227 C.3 1 LIG1 0.0278 9 O 3.5700 -0.8967 -0.4297 O.3 1 LIG1 -0.4605 10 O 5.1451 0.0389 -1.8112 O.2 1 LIG1 -0.2501 11 C 1.3104 2.7796 -0.6674 C.3 1 LIG1 -0.0044 12 C 1.4237 2.7090 0.8631 C.3 1 LIG1 -0.0044 13 C -1.4492 1.6589 0.3937 C.3 1 LIG1 -0.0246 14 C 5.8021 -2.6710 0.2502 C.ar 1 LIG1 -0.0315 15 H 4.6046 -2.9989 -1.4778 H 1 LIG1 0.0485 16 C -0.4359 -0.4995 0.1091 C.3 1 LIG1 -0.0405 17 C 6.5365 -2.3934 -2.1789 C.3 1 LIG1 0.0612 18 O 6.8911 -3.7453 -2.3877 O.3 1 LIG1 -0.3939 19 C 6.7842 -1.9231 0.9389 C.ar 1 LIG1 -0.0577 20 C 5.2076 -3.7827 0.8851 C.ar 1 LIG1 -0.0577 21 C -1.9096 1.6931 1.8701 C.3 1 LIG1 -0.0218 22 C -1.6927 3.0501 -0.2380 C.3 1 LIG1 -0.0218 23 C 5.5884 -4.1425 2.1924 C.ar 1 LIG1 -0.0615 24 C 7.1644 -2.2834 2.2461 C.ar 1 LIG1 -0.0615 25 C 6.5667 -3.3931 2.8733 C.ar 1 LIG1 -0.0617 26 H -0.0198 1.5348 -1.9166 H 1 LIG1 0.0853 27 H 0.5654 1.2312 2.2238 H 1 LIG1 0.0853 28 H 3.4923 1.1533 -0.3142 H 1 LIG1 0.0738 29 H 1.3993 -0.5129 -1.7551 H 1 LIG1 0.0356 30 H 2.3120 0.8273 -2.3203 H 1 LIG1 0.0356 31 H 2.9144 0.6136 1.8530 H 1 LIG1 0.0356 32 H 1.8771 -0.6881 1.4365 H 1 LIG1 0.0356 33 H 2.2870 2.9094 -1.1359 H 1 LIG1 0.0322 34 H 0.7325 3.6457 -0.9833 H 1 LIG1 0.0322 35 H 0.7823 3.4533 1.3335 H 1 LIG1 0.0322 36 H 2.4380 2.9067 1.2122 H 1 LIG1 0.0322 37 H -2.1985 1.0561 -0.1224 H 1 LIG1 0.0846 38 H -0.9632 -0.8202 1.0069 H 1 LIG1 0.0778 39 H -1.0847 -0.7106 -0.7424 H 1 LIG1 0.0778 40 H 0.3974 -1.1887 0.0073 H 1 LIG1 0.0778 41 H 6.2436 -1.9836 -3.1465 H 1 LIG1 0.0568 42 H 7.4113 -1.8332 -1.8472 H 1 LIG1 0.0568 43 H 6.1434 -4.2061 -2.7364 H 1 LIG1 0.2094 44 H 7.2481 -1.0686 0.4681 H 1 LIG1 0.0621 45 H 4.4560 -4.3644 0.3716 H 1 LIG1 0.0621 46 H -2.9559 1.9924 1.9383 H 1 LIG1 0.0284 47 H -1.8291 0.7234 2.3598 H 1 LIG1 0.0284 48 H -1.3402 2.4153 2.4556 H 1 LIG1 0.0284 49 H -1.1205 3.8403 0.2437 H 1 LIG1 0.0284 50 H -2.7397 3.3309 -0.1185 H 1 LIG1 0.0284 51 H -1.5049 3.0742 -1.3105 H 1 LIG1 0.0284 52 H 5.1300 -4.9944 2.6728 H 1 LIG1 0.0618 53 H 7.9151 -1.7081 2.7677 H 1 LIG1 0.0618 54 H 6.8588 -3.6696 3.8757 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1380 0.6223 0.8153 N.4 1 LIG1 0.2473 2 C 0.3526 -0.3293 -0.3266 C.3 1 LIG1 -0.0152 3 C 1.5341 0.6106 1.3855 C.3 1 LIG1 -0.0152 4 C 4.8196 -0.0380 -1.4316 C.2 1 LIG1 0.3171 5 C 5.6327 -1.3405 -1.4877 C.3 1 LIG1 0.1044 6 C 2.5897 0.7935 -1.0066 C.3 1 LIG1 0.1133 7 C 1.1907 0.2994 -1.4701 C.3 1 LIG1 0.0278 8 C 2.6207 1.2667 0.4783 C.3 1 LIG1 0.0278 9 O 3.5146 -0.2724 -1.1909 O.3 1 LIG1 -0.4605 10 O 5.3348 1.0725 -1.5704 O.2 1 LIG1 -0.2501 11 C 1.1473 -1.5196 0.2733 C.3 1 LIG1 -0.0044 12 C 1.9066 -0.8938 1.4596 C.3 1 LIG1 -0.0044 13 C -0.5201 1.9629 0.4244 C.3 1 LIG1 -0.0246 14 C 5.4723 -2.1178 -0.1840 C.ar 1 LIG1 -0.0315 15 H 5.1780 -1.9310 -2.2838 H 1 LIG1 0.0485 16 C -0.8053 -0.0450 1.7860 C.3 1 LIG1 -0.0405 17 C 7.1127 -1.1095 -1.8674 C.3 1 LIG1 0.0612 18 O 7.7220 -2.3310 -2.2327 O.3 1 LIG1 -0.3939 19 C 5.9884 -1.6154 1.0324 C.ar 1 LIG1 -0.0577 20 C 4.7753 -3.3452 -0.1854 C.ar 1 LIG1 -0.0577 21 C -1.4087 2.6177 1.5237 C.3 1 LIG1 -0.0218 22 C 0.3405 3.1389 -0.1020 C.3 1 LIG1 -0.0218 23 C 4.5934 -4.0611 1.0136 C.ar 1 LIG1 -0.0615 24 C 5.8070 -2.3324 2.2308 C.ar 1 LIG1 -0.0615 25 C 5.1089 -3.5549 2.2220 C.ar 1 LIG1 -0.0617 26 H -0.6008 -0.6701 -0.7337 H 1 LIG1 0.0853 27 H 1.5585 1.0697 2.3748 H 1 LIG1 0.0853 28 H 2.8903 1.6169 -1.6563 H 1 LIG1 0.0738 29 H 1.3145 -0.4299 -2.2721 H 1 LIG1 0.0356 30 H 0.6278 1.1001 -1.9441 H 1 LIG1 0.0356 31 H 2.6038 2.3481 0.5360 H 1 LIG1 0.0356 32 H 3.6025 1.0552 0.9042 H 1 LIG1 0.0356 33 H 0.4821 -2.3123 0.6167 H 1 LIG1 0.0322 34 H 1.8133 -1.9934 -0.4479 H 1 LIG1 0.0322 35 H 2.9798 -1.0777 1.4014 H 1 LIG1 0.0322 36 H 1.5812 -1.3346 2.4024 H 1 LIG1 0.0322 37 H -1.2092 1.7129 -0.3840 H 1 LIG1 0.0846 38 H -0.8292 0.4716 2.7459 H 1 LIG1 0.0778 39 H -1.8170 -0.0793 1.3791 H 1 LIG1 0.0778 40 H -0.5892 -1.0771 2.0476 H 1 LIG1 0.0778 41 H 7.1927 -0.4397 -2.7247 H 1 LIG1 0.0568 42 H 7.6731 -0.6509 -1.0522 H 1 LIG1 0.0568 43 H 7.2689 -2.6852 -2.9825 H 1 LIG1 0.2094 44 H 6.5179 -0.6742 1.0529 H 1 LIG1 0.0621 45 H 4.3710 -3.7396 -1.1062 H 1 LIG1 0.0621 46 H -1.7934 3.5852 1.1989 H 1 LIG1 0.0284 47 H -2.2977 2.0391 1.7727 H 1 LIG1 0.0284 48 H -0.8437 2.7964 2.4395 H 1 LIG1 0.0284 49 H -0.3085 3.9246 -0.4903 H 1 LIG1 0.0284 50 H 0.9123 3.6061 0.6998 H 1 LIG1 0.0284 51 H 1.0053 2.9120 -0.9274 H 1 LIG1 0.0284 52 H 4.0573 -4.9987 1.0062 H 1 LIG1 0.0618 53 H 6.2019 -1.9429 3.1576 H 1 LIG1 0.0618 54 H 4.9693 -4.1043 3.1414 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0240 1.1911 -0.5225 C.ar 1 LIG1 -0.0206 2 C 2.7601 0.0956 -0.3410 C.3 1 LIG1 0.0010 3 C 2.5019 1.5103 -0.9552 C.3 1 LIG1 0.0213 4 C 1.5735 -0.8616 -0.4748 C.ar 1 LIG1 -0.0334 5 N 3.6687 2.3934 -0.7144 N.3 1 LIG1 -0.2982 6 C 0.3476 -0.1717 -0.5334 C.ar 1 LIG1 0.0064 7 C 1.1647 2.1060 -0.4183 C.3 1 LIG1 -0.0095 8 C -1.3841 1.3309 -0.6084 C.ar 1 LIG1 0.0060 9 N -1.8758 0.0379 -0.6785 N.ar 1 LIG1 -0.3604 10 C -0.8502 -0.8640 -0.6352 C.ar 1 LIG1 0.0470 11 C 4.8621 1.8063 -1.3410 C.3 1 LIG1 0.0028 12 C 4.0461 -0.5197 -0.9144 C.3 1 LIG1 -0.0400 13 C 5.2212 0.4448 -0.7253 C.3 1 LIG1 -0.0186 14 C 1.5780 -2.2727 -0.5065 C.ar 1 LIG1 -0.0576 15 C 3.4681 3.7530 -1.2405 C.3 1 LIG1 -0.0010 16 S 7.1595 -1.5479 -0.4308 S.3 1 LIG1 -0.1638 17 C 6.5279 -0.1024 -1.3298 C.3 1 LIG1 -0.0026 18 C 0.3596 -2.9675 -0.6111 C.ar 1 LIG1 -0.0595 19 C -0.8490 -2.2483 -0.6756 C.ar 1 LIG1 -0.0378 20 C 8.6506 -1.8808 -1.4040 C.3 1 LIG1 -0.0181 21 C 4.5973 4.7403 -0.8804 C.3 1 LIG1 -0.0430 22 C 4.2044 6.1948 -1.1624 C.3 1 LIG1 -0.0641 23 H 2.3890 1.3904 -2.0344 H 1 LIG1 0.0472 24 H 2.9061 0.2243 0.7329 H 1 LIG1 0.0364 25 H 0.9051 3.0097 -0.9665 H 1 LIG1 0.0329 26 H 1.2960 2.4060 0.6221 H 1 LIG1 0.0329 27 H -2.0197 2.2043 -0.6262 H 1 LIG1 0.0810 28 H -2.8553 -0.1970 -0.7511 H 1 LIG1 0.1653 29 H 4.7129 1.7129 -2.4181 H 1 LIG1 0.0430 30 H 5.7246 2.4532 -1.1966 H 1 LIG1 0.0430 31 H 4.2689 -1.4606 -0.4126 H 1 LIG1 0.0275 32 H 3.9109 -0.7471 -1.9728 H 1 LIG1 0.0275 33 H 5.3834 0.5939 0.3436 H 1 LIG1 0.0321 34 H 2.5016 -2.8284 -0.4485 H 1 LIG1 0.0621 35 H 3.3119 3.7246 -2.3200 H 1 LIG1 0.0426 36 H 2.5709 4.1818 -0.8015 H 1 LIG1 0.0426 37 H 6.3831 -0.3662 -2.3780 H 1 LIG1 0.0379 38 H 7.3010 0.6661 -1.3015 H 1 LIG1 0.0379 39 H 0.3514 -4.0474 -0.6385 H 1 LIG1 0.0618 40 H -1.7836 -2.7834 -0.7547 H 1 LIG1 0.0638 41 H 9.1783 -2.7444 -0.9996 H 1 LIG1 0.0340 42 H 8.3896 -2.0894 -2.4416 H 1 LIG1 0.0340 43 H 9.3218 -1.0222 -1.3788 H 1 LIG1 0.0340 44 H 4.8527 4.6400 0.1753 H 1 LIG1 0.0275 45 H 5.5019 4.5242 -1.4475 H 1 LIG1 0.0275 46 H 5.0187 6.8733 -0.9075 H 1 LIG1 0.0230 47 H 3.9672 6.3408 -2.2166 H 1 LIG1 0.0230 48 H 3.3323 6.4892 -0.5778 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3398 0.9461 0.1429 C.ar 1 LIG1 -0.0206 2 C 2.7548 0.1379 -1.4745 C.3 1 LIG1 0.0010 3 C 2.4444 1.6332 -1.1586 C.3 1 LIG1 0.0213 4 C 1.5348 -0.7732 -1.4097 C.ar 1 LIG1 -0.0334 5 N 3.6453 2.4774 -1.0126 N.3 1 LIG1 -0.2982 6 C 0.5031 -0.2388 -0.6127 C.ar 1 LIG1 0.0064 7 C 1.5671 1.8157 0.1054 C.3 1 LIG1 -0.0095 8 C -0.8949 0.9839 0.7350 C.ar 1 LIG1 0.0060 9 N -1.5166 -0.1927 0.3485 N.ar 1 LIG1 -0.3604 10 C -0.6899 -0.9280 -0.4540 C.ar 1 LIG1 0.0470 11 C 4.8813 1.8195 -1.4439 C.3 1 LIG1 0.0028 12 C 3.9077 -0.4009 -0.6118 C.3 1 LIG1 -0.0400 13 C 5.1237 0.5560 -0.5894 C.3 1 LIG1 -0.0186 14 C 1.3608 -2.0196 -2.0413 C.ar 1 LIG1 -0.0576 15 C 3.4451 3.7708 -1.6686 C.3 1 LIG1 -0.0010 16 S 6.9338 -1.4222 0.1846 S.3 1 LIG1 -0.1638 17 C 6.4317 -0.1430 -1.0022 C.3 1 LIG1 -0.0026 18 C 0.1502 -2.7153 -1.8696 C.ar 1 LIG1 -0.0595 19 C -0.8681 -2.1549 -1.0732 C.ar 1 LIG1 -0.0378 20 C 8.4553 -1.9943 -0.6146 C.3 1 LIG1 -0.0181 21 C 4.4100 4.8507 -1.1468 C.3 1 LIG1 -0.0430 22 C 4.0735 6.2401 -1.6983 C.3 1 LIG1 -0.0641 23 H 1.8620 1.9901 -2.0104 H 1 LIG1 0.0472 24 H 3.0825 0.0908 -2.5142 H 1 LIG1 0.0364 25 H 1.2703 2.8610 0.1951 H 1 LIG1 0.0329 26 H 2.1706 1.6068 0.9897 H 1 LIG1 0.0329 27 H -1.3643 1.7143 1.3778 H 1 LIG1 0.0810 28 H -2.4488 -0.4631 0.6271 H 1 LIG1 0.1653 29 H 4.8324 1.5772 -2.5066 H 1 LIG1 0.0430 30 H 5.7305 2.4887 -1.3154 H 1 LIG1 0.0430 31 H 3.5579 -0.5500 0.4107 H 1 LIG1 0.0275 32 H 4.1936 -1.3888 -0.9751 H 1 LIG1 0.0275 33 H 5.2525 0.8969 0.4395 H 1 LIG1 0.0321 34 H 2.1479 -2.4369 -2.6521 H 1 LIG1 0.0621 35 H 3.5290 3.6614 -2.7509 H 1 LIG1 0.0426 36 H 2.4289 4.1134 -1.4683 H 1 LIG1 0.0426 37 H 6.3295 -0.5889 -1.9922 H 1 LIG1 0.0379 38 H 7.2398 0.5865 -1.0656 H 1 LIG1 0.0379 39 H 0.0016 -3.6723 -2.3479 H 1 LIG1 0.0618 40 H -1.7979 -2.6892 -0.9455 H 1 LIG1 0.0638 41 H 8.9127 -2.7897 -0.0263 H 1 LIG1 0.0340 42 H 8.2401 -2.3808 -1.6109 H 1 LIG1 0.0340 43 H 9.1697 -1.1759 -0.7046 H 1 LIG1 0.0340 44 H 4.3709 4.8812 -0.0572 H 1 LIG1 0.0275 45 H 5.4390 4.6149 -1.4151 H 1 LIG1 0.0275 46 H 4.7676 6.9886 -1.3155 H 1 LIG1 0.0230 47 H 4.1336 6.2563 -2.7869 H 1 LIG1 0.0230 48 H 3.0662 6.5444 -1.4128 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4344 0.8082 -1.5983 C.ar 1 LIG1 -0.0206 2 C 2.8386 0.2027 0.1143 C.3 1 LIG1 0.0010 3 C 2.5092 1.6507 -0.3443 C.3 1 LIG1 0.0213 4 C 1.6105 -0.6971 0.1772 C.ar 1 LIG1 -0.0334 5 N 3.7390 2.4610 -0.3841 N.3 1 LIG1 -0.2982 6 C 0.5881 -0.2707 -0.6943 C.ar 1 LIG1 0.0064 7 C 1.6538 1.6911 -1.6457 C.3 1 LIG1 -0.0095 8 C -0.7913 0.7639 -2.2085 C.ar 1 LIG1 0.0060 9 N -1.4180 -0.3537 -1.6802 N.ar 1 LIG1 -0.3604 10 C -0.6034 -0.9754 -0.7758 C.ar 1 LIG1 0.0470 11 C 4.7483 1.9042 -1.2913 C.3 1 LIG1 0.0028 12 C 3.9240 -0.4248 -0.7769 C.3 1 LIG1 -0.0400 13 C 5.1611 0.4875 -0.8446 C.3 1 LIG1 -0.0186 14 C 1.4271 -1.8480 0.9669 C.ar 1 LIG1 -0.0576 15 C 3.4590 3.8698 -0.6650 C.3 1 LIG1 -0.0010 16 S 7.0026 -1.5970 -1.1154 S.3 1 LIG1 -0.1638 17 C 6.2527 -0.0790 -1.7708 C.3 1 LIG1 -0.0026 18 C 0.2160 -2.5582 0.8762 C.ar 1 LIG1 -0.0595 19 C -0.7913 -2.1088 -0.0008 C.ar 1 LIG1 -0.0378 20 C 8.1959 -1.9381 -2.4347 C.3 1 LIG1 -0.0181 21 C 4.5806 4.7933 -0.1579 C.3 1 LIG1 -0.0430 22 C 4.2213 6.2750 -0.3105 C.3 1 LIG1 -0.0641 23 H 1.8876 2.0811 0.4427 H 1 LIG1 0.0472 24 H 3.2321 0.2587 1.1306 H 1 LIG1 0.0364 25 H 2.2562 1.3968 -2.5040 H 1 LIG1 0.0329 26 H 1.3348 2.7132 -1.8480 H 1 LIG1 0.0329 27 H -1.2539 1.4050 -2.9448 H 1 LIG1 0.0810 28 H -2.3469 -0.6590 -1.9326 H 1 LIG1 0.1653 29 H 4.3830 1.8963 -2.3182 H 1 LIG1 0.0430 30 H 5.6360 2.5348 -1.2876 H 1 LIG1 0.0430 31 H 4.1959 -1.4047 -0.3837 H 1 LIG1 0.0275 32 H 3.5321 -0.5929 -1.7808 H 1 LIG1 0.0275 33 H 5.5837 0.5683 0.1584 H 1 LIG1 0.0321 34 H 2.2083 -2.1834 1.6333 H 1 LIG1 0.0621 35 H 3.2871 4.0207 -1.7317 H 1 LIG1 0.0426 36 H 2.5379 4.1540 -0.1542 H 1 LIG1 0.0426 37 H 5.8461 -0.2782 -2.7629 H 1 LIG1 0.0379 38 H 7.0495 0.6547 -1.8973 H 1 LIG1 0.0379 39 H 0.0598 -3.4432 1.4754 H 1 LIG1 0.0618 40 H -1.7203 -2.6553 -0.0678 H 1 LIG1 0.0638 41 H 8.7578 -2.8442 -2.2082 H 1 LIG1 0.0340 42 H 7.6824 -2.0782 -3.3860 H 1 LIG1 0.0340 43 H 8.8989 -1.1112 -2.5361 H 1 LIG1 0.0340 44 H 4.7816 4.5821 0.8931 H 1 LIG1 0.0275 45 H 5.5098 4.6066 -0.6949 H 1 LIG1 0.0275 46 H 5.0277 6.9102 0.0566 H 1 LIG1 0.0230 47 H 4.0451 6.5314 -1.3556 H 1 LIG1 0.0230 48 H 3.3209 6.5224 0.2525 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1247 1.0471 -1.3514 C.ar 1 LIG1 -0.0206 2 C 2.8638 0.0696 -0.8073 C.3 1 LIG1 0.0010 3 C 2.5060 1.5652 -0.5597 C.3 1 LIG1 0.0213 4 C 1.6911 -0.8535 -0.5013 C.ar 1 LIG1 -0.0334 5 N 3.6996 2.4391 -0.6075 N.3 1 LIG1 -0.2982 6 C 0.4761 -0.2353 -0.8584 C.ar 1 LIG1 0.0064 7 C 1.3226 1.9590 -1.4936 C.3 1 LIG1 -0.0095 8 C -1.2288 1.1363 -1.5458 C.ar 1 LIG1 0.0060 9 N -1.7342 -0.0947 -1.1548 N.ar 1 LIG1 -0.3604 10 C -0.7246 -0.9153 -0.7351 C.ar 1 LIG1 0.0470 11 C 4.8049 1.8754 -1.3832 C.3 1 LIG1 0.0028 12 C 4.1922 -0.3006 -0.1367 C.3 1 LIG1 -0.0400 13 C 5.3356 0.5987 -0.6779 C.3 1 LIG1 -0.0186 14 C 1.6897 -2.1726 -0.0054 C.ar 1 LIG1 -0.0576 15 C 3.4258 3.8564 -0.8495 C.3 1 LIG1 -0.0010 16 S 7.2769 -1.4106 -0.7268 S.3 1 LIG1 -0.1638 17 C 6.2979 -0.1614 -1.6095 C.3 1 LIG1 -0.0026 18 C 0.4644 -2.8522 0.1268 C.ar 1 LIG1 -0.0595 19 C -0.7350 -2.2120 -0.2464 C.ar 1 LIG1 -0.0378 20 C 8.2483 -2.0641 -2.1088 C.3 1 LIG1 -0.0181 21 C 4.5666 4.7745 -0.3733 C.3 1 LIG1 -0.0430 22 C 4.1747 6.2550 -0.4267 C.3 1 LIG1 -0.0641 23 H 2.1446 1.6581 0.4657 H 1 LIG1 0.0472 24 H 3.0184 -0.0667 -1.8795 H 1 LIG1 0.0364 25 H 1.6621 1.9550 -2.5300 H 1 LIG1 0.0329 26 H 0.9915 2.9766 -1.2922 H 1 LIG1 0.0329 27 H -1.8542 1.9426 -1.9003 H 1 LIG1 0.0810 28 H -2.7137 -0.3395 -1.1711 H 1 LIG1 0.1653 29 H 4.4635 1.6627 -2.3974 H 1 LIG1 0.0430 30 H 5.6286 2.5799 -1.4792 H 1 LIG1 0.0430 31 H 4.0973 -0.1739 0.9425 H 1 LIG1 0.0275 32 H 4.4235 -1.3525 -0.3024 H 1 LIG1 0.0275 33 H 5.9167 0.9309 0.1838 H 1 LIG1 0.0321 34 H 2.6116 -2.6668 0.2622 H 1 LIG1 0.0621 35 H 3.2051 4.0250 -1.9043 H 1 LIG1 0.0426 36 H 2.5365 4.1335 -0.2828 H 1 LIG1 0.0426 37 H 5.7454 -0.6398 -2.4190 H 1 LIG1 0.0379 38 H 6.9960 0.5371 -2.0722 H 1 LIG1 0.0379 39 H 0.4443 -3.8641 0.5043 H 1 LIG1 0.0618 40 H -1.6720 -2.7399 -0.1487 H 1 LIG1 0.0638 41 H 8.9163 -2.8514 -1.7597 H 1 LIG1 0.0340 42 H 7.5915 -2.4810 -2.8725 H 1 LIG1 0.0340 43 H 8.8498 -1.2744 -2.5591 H 1 LIG1 0.0340 44 H 4.8429 4.5165 0.6498 H 1 LIG1 0.0275 45 H 5.4590 4.6364 -0.9822 H 1 LIG1 0.0275 46 H 4.9954 6.8866 -0.0860 H 1 LIG1 0.0230 47 H 3.9211 6.5582 -1.4429 H 1 LIG1 0.0230 48 H 3.3130 6.4582 0.2096 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0246 1.2099 -0.4045 C.ar 1 LIG1 -0.0206 2 C 2.7588 0.0822 -0.2509 C.3 1 LIG1 0.0010 3 C 2.4908 1.5150 -0.7989 C.3 1 LIG1 0.0213 4 C 1.5604 -0.8586 -0.3731 C.ar 1 LIG1 -0.0334 5 N 3.6044 2.4404 -0.5099 N.3 1 LIG1 -0.2982 6 C 0.3394 -0.1570 -0.4321 C.ar 1 LIG1 0.0064 7 C 1.1704 2.1093 -0.2434 C.3 1 LIG1 -0.0095 8 C -1.3821 1.3591 -0.5108 C.ar 1 LIG1 0.0060 9 N -1.8802 0.0693 -0.6031 N.ar 1 LIG1 -0.3604 10 C -0.8613 -0.8404 -0.5538 C.ar 1 LIG1 0.0470 11 C 4.9055 1.7779 -0.3241 C.3 1 LIG1 0.0028 12 C 4.0228 -0.5139 -0.9101 C.3 1 LIG1 -0.0400 13 C 5.0746 0.5624 -1.2567 C.3 1 LIG1 -0.0186 14 C 1.5580 -2.2680 -0.4126 C.ar 1 LIG1 -0.0576 15 C 3.6818 3.5021 -1.5173 C.3 1 LIG1 -0.0010 16 S 6.7972 -1.2679 -2.4660 S.3 1 LIG1 -0.1638 17 C 6.5106 0.0114 -1.2104 C.3 1 LIG1 -0.0026 18 C 0.3355 -2.9536 -0.5307 C.ar 1 LIG1 -0.0595 19 C -0.8678 -2.2249 -0.6039 C.ar 1 LIG1 -0.0378 20 C 8.5316 -1.6533 -2.1135 C.3 1 LIG1 -0.0181 21 C 4.3035 4.7846 -0.9369 C.3 1 LIG1 -0.0430 22 C 4.3146 5.9319 -1.9524 C.3 1 LIG1 -0.0641 23 H 2.3903 1.4177 -1.8819 H 1 LIG1 0.0472 24 H 2.9456 0.1706 0.8208 H 1 LIG1 0.0364 25 H 0.9576 3.0672 -0.7166 H 1 LIG1 0.0329 26 H 1.3019 2.3315 0.8164 H 1 LIG1 0.0329 27 H -2.0128 2.2361 -0.5214 H 1 LIG1 0.0810 28 H -2.8602 -0.1586 -0.6896 H 1 LIG1 0.1653 29 H 5.7257 2.4816 -0.4607 H 1 LIG1 0.0430 30 H 4.9748 1.4439 0.7119 H 1 LIG1 0.0430 31 H 4.4413 -1.2739 -0.2491 H 1 LIG1 0.0275 32 H 3.7562 -1.0278 -1.8348 H 1 LIG1 0.0275 33 H 4.8923 0.9036 -2.2770 H 1 LIG1 0.0321 34 H 2.4835 -2.8219 -0.3562 H 1 LIG1 0.0621 35 H 4.2363 3.1585 -2.3915 H 1 LIG1 0.0426 36 H 2.6833 3.7534 -1.8743 H 1 LIG1 0.0426 37 H 7.2237 0.8176 -1.3857 H 1 LIG1 0.0379 38 H 6.7319 -0.3976 -0.2240 H 1 LIG1 0.0379 39 H 0.3200 -4.0331 -0.5663 H 1 LIG1 0.0618 40 H -1.8049 -2.7533 -0.6970 H 1 LIG1 0.0638 41 H 8.8898 -2.4280 -2.7914 H 1 LIG1 0.0340 42 H 9.1528 -0.7668 -2.2420 H 1 LIG1 0.0340 43 H 8.6419 -2.0113 -1.0898 H 1 LIG1 0.0340 44 H 3.7402 5.0947 -0.0558 H 1 LIG1 0.0275 45 H 5.3246 4.6069 -0.6012 H 1 LIG1 0.0275 46 H 4.7529 6.8308 -1.5182 H 1 LIG1 0.0230 47 H 4.8984 5.6699 -2.8352 H 1 LIG1 0.0230 48 H 3.3041 6.1792 -2.2789 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4466 0.9376 0.0918 C.ar 1 LIG1 -0.0206 2 C 2.7380 0.0046 -1.6419 C.3 1 LIG1 0.0010 3 C 2.4941 1.5211 -1.3572 C.3 1 LIG1 0.0213 4 C 1.5217 -0.8878 -1.4242 C.ar 1 LIG1 -0.0334 5 N 3.7410 2.3087 -1.2817 N.3 1 LIG1 -0.2982 6 C 0.5481 -0.2906 -0.6005 C.ar 1 LIG1 0.0064 7 C 1.6875 1.7731 -0.0549 C.3 1 LIG1 -0.0095 8 C -0.7512 1.0339 0.7493 C.ar 1 LIG1 0.0060 9 N -1.4107 -0.1528 0.4723 N.ar 1 LIG1 -0.3604 10 C -0.6418 -0.9496 -0.3287 C.ar 1 LIG1 0.0470 11 C 4.8758 1.6627 -1.9477 C.3 1 LIG1 0.0028 12 C 3.9663 -0.4880 -0.8679 C.3 1 LIG1 -0.0400 13 C 5.2251 0.3063 -1.2842 C.3 1 LIG1 -0.0186 14 C 1.2948 -2.1687 -1.9637 C.ar 1 LIG1 -0.0576 15 C 3.5275 3.6652 -1.7910 C.3 1 LIG1 -0.0010 16 S 6.8144 -1.0871 0.5709 S.3 1 LIG1 -0.1638 17 C 6.2177 0.4868 -0.1179 C.3 1 LIG1 -0.0026 18 C 0.0903 -2.8351 -1.6744 C.ar 1 LIG1 -0.0595 19 C -0.8715 -2.2101 -0.8564 C.ar 1 LIG1 -0.0378 20 C 7.9357 -1.6358 -0.7438 C.3 1 LIG1 -0.0181 21 C 4.5593 4.6599 -1.2296 C.3 1 LIG1 -0.0430 22 C 4.2523 6.1036 -1.6409 C.3 1 LIG1 -0.0641 23 H 1.8937 1.8836 -2.1939 H 1 LIG1 0.0472 24 H 2.9623 -0.0990 -2.7048 H 1 LIG1 0.0364 25 H 1.4153 2.8259 0.0160 H 1 LIG1 0.0329 26 H 2.3341 1.5848 0.8032 H 1 LIG1 0.0329 27 H -1.1703 1.8084 1.3751 H 1 LIG1 0.0810 28 H -2.3278 -0.3905 0.8217 H 1 LIG1 0.1653 29 H 4.6245 1.5118 -2.9987 H 1 LIG1 0.0430 30 H 5.7572 2.3020 -1.9404 H 1 LIG1 0.0430 31 H 3.7776 -0.3794 0.2010 H 1 LIG1 0.0275 32 H 4.1324 -1.5518 -1.0424 H 1 LIG1 0.0275 33 H 5.7325 -0.2685 -2.0586 H 1 LIG1 0.0321 34 H 2.0362 -2.6332 -2.5972 H 1 LIG1 0.0621 35 H 3.5357 3.6649 -2.8820 H 1 LIG1 0.0426 36 H 2.5389 4.0154 -1.4935 H 1 LIG1 0.0426 37 H 7.0823 1.0704 -0.4353 H 1 LIG1 0.0379 38 H 5.7409 1.0513 0.6842 H 1 LIG1 0.0379 39 H -0.0982 -3.8176 -2.0818 H 1 LIG1 0.0618 40 H -1.7981 -2.7207 -0.6399 H 1 LIG1 0.0638 41 H 8.4416 -2.5530 -0.4424 H 1 LIG1 0.0340 42 H 7.3884 -1.8368 -1.6641 H 1 LIG1 0.0340 43 H 8.6912 -0.8759 -0.9437 H 1 LIG1 0.0340 44 H 4.5733 4.5954 -0.1409 H 1 LIG1 0.0275 45 H 5.5647 4.4114 -1.5671 H 1 LIG1 0.0275 46 H 4.9927 6.7904 -1.2301 H 1 LIG1 0.0230 47 H 4.2617 6.2140 -2.7256 H 1 LIG1 0.0230 48 H 3.2723 6.4167 -1.2798 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6767 0.4932 -1.9535 C.ar 1 LIG1 -0.0206 2 C 3.0312 0.5156 -0.0819 C.3 1 LIG1 0.0010 3 C 2.7311 1.7114 -1.0319 C.3 1 LIG1 0.0213 4 C 1.7877 -0.2905 0.2716 C.ar 1 LIG1 -0.0334 5 N 3.9419 2.4282 -1.4663 N.3 1 LIG1 -0.2982 6 C 0.7911 -0.1941 -0.7206 C.ar 1 LIG1 0.0064 7 C 1.9142 1.2895 -2.2771 C.3 1 LIG1 -0.0095 8 C -0.5364 0.2457 -2.5399 C.ar 1 LIG1 0.0060 9 N -1.1945 -0.6039 -1.6643 N.ar 1 LIG1 -0.3604 10 C -0.4108 -0.8698 -0.5764 C.ar 1 LIG1 0.0470 11 C 5.2182 1.8608 -1.0264 C.3 1 LIG1 0.0028 12 C 4.1474 -0.4046 -0.6209 C.3 1 LIG1 -0.0400 13 C 5.2550 0.3628 -1.3779 C.3 1 LIG1 -0.0186 14 C 1.5680 -1.0818 1.4151 C.ar 1 LIG1 -0.0576 15 C 3.8583 3.8818 -1.3231 C.3 1 LIG1 -0.0010 16 S 6.8042 -1.9594 -1.6963 S.3 1 LIG1 -0.1638 17 C 6.6544 -0.2353 -1.1374 C.3 1 LIG1 -0.0026 18 C 0.3462 -1.7658 1.5523 C.ar 1 LIG1 -0.0595 19 C -0.6348 -1.6498 0.5470 C.ar 1 LIG1 -0.0378 20 C 6.8206 -1.7391 -3.4960 C.3 1 LIG1 -0.0181 21 C 3.9392 4.3799 0.1351 C.3 1 LIG1 -0.0430 22 C 3.7385 5.8954 0.2354 C.3 1 LIG1 -0.0641 23 H 2.0966 2.3973 -0.4695 H 1 LIG1 0.0472 24 H 3.3863 0.9421 0.8577 H 1 LIG1 0.0364 25 H 2.5478 0.7033 -2.9436 H 1 LIG1 0.0329 26 H 1.6358 2.1793 -2.8426 H 1 LIG1 0.0329 27 H -0.9714 0.5865 -3.4682 H 1 LIG1 0.0810 28 H -2.1233 -0.9703 -1.8157 H 1 LIG1 0.1653 29 H 6.0304 2.3846 -1.5318 H 1 LIG1 0.0430 30 H 5.3631 1.9997 0.0453 H 1 LIG1 0.0430 31 H 4.5619 -0.9734 0.2124 H 1 LIG1 0.0275 32 H 3.7233 -1.1427 -1.3033 H 1 LIG1 0.0275 33 H 5.0420 0.2921 -2.4449 H 1 LIG1 0.0321 34 H 2.3293 -1.1650 2.1768 H 1 LIG1 0.0621 35 H 4.6627 4.3336 -1.9048 H 1 LIG1 0.0426 36 H 2.9275 4.2212 -1.7796 H 1 LIG1 0.0426 37 H 7.4155 0.3572 -1.6461 H 1 LIG1 0.0379 38 H 6.8930 -0.1993 -0.0740 H 1 LIG1 0.0379 39 H 0.1616 -2.3772 2.4235 H 1 LIG1 0.0618 40 H -1.5719 -2.1754 0.6557 H 1 LIG1 0.0638 41 H 6.9874 -2.6980 -3.9865 H 1 LIG1 0.0340 42 H 5.8707 -1.3386 -3.8485 H 1 LIG1 0.0340 43 H 7.6193 -1.0583 -3.7906 H 1 LIG1 0.0340 44 H 3.1911 3.8861 0.7550 H 1 LIG1 0.0275 45 H 4.9087 4.1311 0.5663 H 1 LIG1 0.0275 46 H 3.8060 6.2287 1.2712 H 1 LIG1 0.0230 47 H 4.4962 6.4315 -0.3368 H 1 LIG1 0.0230 48 H 2.7598 6.1888 -0.1453 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE PERGOLIDE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0580 1.1811 -0.7560 C.ar 1 LIG1 -0.0206 2 C 2.6481 0.0603 -1.3928 C.3 1 LIG1 0.0010 3 C 2.5024 1.5111 -0.8278 C.3 1 LIG1 0.0213 4 C 1.5135 -0.8800 -0.9799 C.ar 1 LIG1 -0.0334 5 N 3.5978 2.3712 -1.3374 N.3 1 LIG1 -0.2982 6 C 0.3168 -0.1807 -0.7330 C.ar 1 LIG1 0.0064 7 C 1.0846 2.0810 -1.1379 C.3 1 LIG1 -0.0095 8 C -1.3783 1.3338 -0.4238 C.ar 1 LIG1 0.0060 9 N -1.8405 0.0503 -0.1841 N.ar 1 LIG1 -0.3604 10 C -0.8365 -0.8585 -0.3653 C.ar 1 LIG1 0.0470 11 C 4.8913 1.8160 -0.9127 C.3 1 LIG1 0.0028 12 C 4.0226 -0.5267 -1.0361 C.3 1 LIG1 -0.0400 13 C 5.1354 0.4177 -1.5015 C.3 1 LIG1 -0.0186 14 C 1.5319 -2.2866 -0.8642 C.ar 1 LIG1 -0.0576 15 C 3.4923 3.7612 -0.8661 C.3 1 LIG1 -0.0010 16 S 6.9947 -1.6005 -2.0352 S.3 1 LIG1 -0.1638 17 C 6.5358 -0.0996 -1.1224 C.3 1 LIG1 -0.0026 18 C 0.3591 -2.9667 -0.4898 C.ar 1 LIG1 -0.0595 19 C -0.8198 -2.2378 -0.2422 C.ar 1 LIG1 -0.0378 20 C 8.6444 -1.8826 -1.3425 C.3 1 LIG1 -0.0181 21 C 4.5276 4.7183 -1.4919 C.3 1 LIG1 -0.0430 22 C 4.1868 6.1895 -1.2294 C.3 1 LIG1 -0.0641 23 H 2.5957 1.4574 0.2586 H 1 LIG1 0.0472 24 H 2.5881 0.1230 -2.4808 H 1 LIG1 0.0364 25 H 1.0155 2.3168 -2.2006 H 1 LIG1 0.0329 26 H 0.9279 3.0178 -0.6062 H 1 LIG1 0.0329 27 H -2.0040 2.2104 -0.3393 H 1 LIG1 0.0810 28 H -2.7874 -0.1740 0.0861 H 1 LIG1 0.1653 29 H 5.7074 2.4480 -1.2561 H 1 LIG1 0.0430 30 H 4.9484 1.7889 0.1768 H 1 LIG1 0.0430 31 H 4.0908 -0.6888 0.0406 H 1 LIG1 0.0275 32 H 4.1521 -1.4975 -1.5131 H 1 LIG1 0.0275 33 H 5.0922 0.5009 -2.5889 H 1 LIG1 0.0321 34 H 2.4310 -2.8502 -1.0617 H 1 LIG1 0.0621 35 H 2.5260 4.1680 -1.1531 H 1 LIG1 0.0426 36 H 3.5427 3.7991 0.2231 H 1 LIG1 0.0426 37 H 7.2853 0.6613 -1.3425 H 1 LIG1 0.0379 38 H 6.5928 -0.2986 -0.0517 H 1 LIG1 0.0379 39 H 0.3623 -4.0428 -0.3960 H 1 LIG1 0.0618 40 H -1.7197 -2.7617 0.0441 H 1 LIG1 0.0638 41 H 9.0913 -2.7723 -1.7861 H 1 LIG1 0.0340 42 H 9.2940 -1.0311 -1.5457 H 1 LIG1 0.0340 43 H 8.5851 -2.0266 -0.2636 H 1 LIG1 0.0340 44 H 5.5242 4.5316 -1.0935 H 1 LIG1 0.0275 45 H 4.5799 4.5528 -2.5687 H 1 LIG1 0.0275 46 H 4.9346 6.8465 -1.6739 H 1 LIG1 0.0230 47 H 3.2185 6.4531 -1.6558 H 1 LIG1 0.0230 48 H 4.1519 6.4004 -0.1602 H 1 LIG1 0.0230 @BOND 1 1 6 ar 2 1 7 1 3 1 8 ar 4 2 3 1 5 2 12 1 6 2 24 1 7 2 4 1 8 3 7 1 9 3 5 1 10 3 23 1 11 4 6 ar 12 4 14 ar 13 5 11 1 14 5 15 1 15 6 10 ar 16 7 25 1 17 7 26 1 18 8 9 ar 19 8 27 1 20 9 10 ar 21 9 28 1 22 10 19 ar 23 11 13 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 14 18 ar 32 14 34 1 33 15 21 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 20 1 38 17 37 1 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 22 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.0028 -3.6178 1.3097 O.2 1 LIG1 -0.2739 2 O -2.9362 0.2622 0.4531 O.3 1 LIG1 -0.4793 3 OXT -3.5999 -0.6712 2.3971 O.2 1 LIG1 -0.2489 4 O -3.0210 -5.3329 -2.8012 O.3 1 LIG1 -0.4795 5 OXT -1.1254 -6.5017 -3.2471 O.2 1 LIG1 -0.2492 6 N -0.7887 -1.8002 0.7427 N.am 1 LIG1 -0.2867 7 N -0.9811 -3.2805 -1.9267 N.3 1 LIG1 -0.2935 8 NZ 4.3325 -7.8383 -0.2096 N.3 1 LIG1 -0.3300 9 CA -1.2751 -0.9702 1.8546 C.3 1 LIG1 0.1228 10 CB -0.2597 0.1757 1.9623 C.3 1 LIG1 -0.0225 11 CD 0.2127 -1.0672 -0.0450 C.3 1 LIG1 0.0156 12 CG 0.2874 0.3387 0.5536 C.3 1 LIG1 -0.0349 13 CA -0.6556 -3.9217 -0.6289 C.3 1 LIG1 0.0856 14 C -1.1944 -3.0818 0.5506 C.2 1 LIG1 0.2333 15 CB 0.8488 -4.2596 -0.4435 C.3 1 LIG1 -0.0290 16 CA -0.9229 -4.0893 -3.1688 C.3 1 LIG1 0.1066 17 CG 1.1314 -5.7703 -0.3848 C.3 1 LIG1 -0.0500 18 C -2.6980 -0.4467 1.5939 C.2 1 LIG1 0.3255 19 C 0.5190 -4.2209 -3.7172 C.3 1 LIG1 -0.0232 20 CD 2.6314 -6.0860 -0.3124 C.3 1 LIG1 -0.0406 21 C 0.5923 -4.5752 -5.2131 C.3 1 LIG1 -0.0258 22 C -1.6900 -5.4221 -3.0818 C.2 1 LIG1 0.3219 23 CE 2.9050 -7.5952 -0.2740 C.3 1 LIG1 -0.0069 24 C 2.0253 -4.6952 -5.6952 C.ar 1 LIG1 -0.0473 25 C 2.7348 -5.8995 -5.5043 C.ar 1 LIG1 -0.0586 26 C 2.6579 -3.6037 -6.3268 C.ar 1 LIG1 -0.0586 27 C 4.0681 -6.0125 -5.9443 C.ar 1 LIG1 -0.0615 28 C 3.9912 -3.7176 -6.7670 C.ar 1 LIG1 -0.0615 29 C 4.6963 -4.9218 -6.5762 C.ar 1 LIG1 -0.0617 30 HA -1.2791 -1.5427 2.7837 H 1 LIG1 0.0616 31 HB1 -0.6811 1.1012 2.3579 H 1 LIG1 0.0289 32 HB2 0.5482 -0.1234 2.6313 H 1 LIG1 0.0289 33 HD1 1.1834 -1.5537 0.0450 H 1 LIG1 0.0465 34 HD2 -0.0432 -1.0093 -1.1021 H 1 LIG1 0.0465 35 HG1 -0.3538 1.0148 -0.0132 H 1 LIG1 0.0281 36 HG2 1.2965 0.7513 0.5364 H 1 LIG1 0.0281 37 HA -1.2187 -4.8523 -0.5569 H 1 LIG1 0.0557 38 HB1 1.4506 -3.7868 -1.2182 H 1 LIG1 0.0285 39 HB2 1.2264 -3.8368 0.4888 H 1 LIG1 0.0285 40 H -1.8880 -2.8394 -1.8628 H 1 LIG1 0.1234 41 HA -1.4625 -3.5040 -3.9139 H 1 LIG1 0.0576 42 HG1 0.6249 -6.1996 0.4805 H 1 LIG1 0.0266 43 HG2 0.7072 -6.2616 -1.2595 H 1 LIG1 0.0266 44 H 1.0442 -3.2765 -3.5676 H 1 LIG1 0.0289 45 H 1.0760 -4.9684 -3.1542 H 1 LIG1 0.0289 46 HD1 3.1325 -5.6460 -1.1760 H 1 LIG1 0.0277 47 HD2 3.0584 -5.6125 0.5729 H 1 LIG1 0.0277 48 H 0.0819 -5.5169 -5.4157 H 1 LIG1 0.0314 49 H 0.0763 -3.8161 -5.8022 H 1 LIG1 0.0314 50 HE1 2.4275 -8.0472 0.5960 H 1 LIG1 0.0422 51 HE2 2.4984 -8.0822 -1.1609 H 1 LIG1 0.0422 52 H -3.8383 0.5349 0.3883 H 1 LIG1 0.2951 53 HZ1 4.5073 -8.8330 -0.1861 H 1 LIG1 0.1182 54 HZ2 4.7749 -7.4906 -1.0484 H 1 LIG1 0.1182 55 H 2.2583 -6.7380 -5.0174 H 1 LIG1 0.0620 56 H 2.1240 -2.6762 -6.4736 H 1 LIG1 0.0620 57 H -3.4319 -6.1823 -2.7549 H 1 LIG1 0.2951 58 H 4.6089 -6.9357 -5.7965 H 1 LIG1 0.0618 59 H 4.4732 -2.8806 -7.2503 H 1 LIG1 0.0618 60 H 5.7187 -5.0084 -6.9135 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.2922 -3.3539 0.9365 O.2 1 LIG1 -0.2739 2 O -0.3417 -1.7195 3.3138 O.3 1 LIG1 -0.4793 3 OXT -2.5285 -1.1951 3.5292 O.2 1 LIG1 -0.2489 4 O -3.0380 -5.5457 -2.9194 O.3 1 LIG1 -0.4795 5 OXT -1.0529 -6.5999 -3.2453 O.2 1 LIG1 -0.2492 6 N -1.0580 -1.5437 0.3500 N.am 1 LIG1 -0.2867 7 N -1.1773 -3.2647 -2.2384 N.3 1 LIG1 -0.2935 8 NZ 4.4308 -7.2339 -0.0496 N.3 1 LIG1 -0.3300 9 CA -1.5296 -0.6276 1.4119 C.3 1 LIG1 0.1228 10 CB -0.6253 0.6101 1.3222 C.3 1 LIG1 -0.0225 11 CD -0.1519 -0.8216 -0.5550 C.3 1 LIG1 0.0156 12 CG -0.1731 0.6432 -0.1220 C.3 1 LIG1 -0.0349 13 CA -0.8197 -3.7479 -0.8821 C.3 1 LIG1 0.0856 14 C -1.4382 -2.8446 0.2099 C.2 1 LIG1 0.2333 15 CB 0.7028 -3.9580 -0.6552 C.3 1 LIG1 -0.0290 16 CA -1.0383 -4.1824 -3.3954 C.3 1 LIG1 0.1066 17 CG 1.0924 -5.4318 -0.4514 C.3 1 LIG1 -0.0500 18 C -1.5117 -1.2024 2.8397 C.2 1 LIG1 0.3255 19 C 0.4172 -4.2521 -3.9191 C.3 1 LIG1 -0.0232 20 CD 2.6098 -5.6284 -0.3346 C.3 1 LIG1 -0.0406 21 C 0.5385 -4.7393 -5.3739 C.3 1 LIG1 -0.0258 22 C -1.7009 -5.5568 -3.1850 C.2 1 LIG1 0.3219 23 CE 2.9908 -7.1033 -0.1512 C.3 1 LIG1 -0.0069 24 C 1.9831 -4.7924 -5.8328 C.ar 1 LIG1 -0.0473 25 C 2.7803 -5.9145 -5.5236 C.ar 1 LIG1 -0.0586 26 C 2.5389 -3.7194 -6.5611 C.ar 1 LIG1 -0.0586 27 C 4.1243 -5.9645 -5.9418 C.ar 1 LIG1 -0.0615 28 C 3.8830 -3.7703 -6.9795 C.ar 1 LIG1 -0.0615 29 C 4.6757 -4.8927 -6.6704 C.ar 1 LIG1 -0.0617 30 HA -2.5532 -0.3450 1.1615 H 1 LIG1 0.0616 31 HB1 -1.1412 1.5248 1.6159 H 1 LIG1 0.0289 32 HB2 0.2538 0.5088 1.9613 H 1 LIG1 0.0289 33 HD1 0.8595 -1.2138 -0.4533 H 1 LIG1 0.0465 34 HD2 -0.4428 -0.8972 -1.6015 H 1 LIG1 0.0465 35 HG1 -0.9110 1.1849 -0.7154 H 1 LIG1 0.0281 36 HG2 0.7885 1.1395 -0.2568 H 1 LIG1 0.0281 37 HA -1.3108 -4.7083 -0.7247 H 1 LIG1 0.0557 38 HB1 1.2802 -3.5169 -1.4663 H 1 LIG1 0.0285 39 HB2 1.0362 -3.4251 0.2368 H 1 LIG1 0.0285 40 H -2.1179 -2.8954 -2.2227 H 1 LIG1 0.1234 41 HA -1.6110 -3.7159 -4.1975 H 1 LIG1 0.0576 42 HG1 0.6039 -5.8143 0.4457 H 1 LIG1 0.0266 43 HG2 0.7194 -6.0326 -1.2797 H 1 LIG1 0.0266 44 H 0.8659 -3.2596 -3.8565 H 1 LIG1 0.0289 45 H 1.0221 -4.8974 -3.2839 H 1 LIG1 0.0289 46 HD1 3.0923 -5.2354 -1.2309 H 1 LIG1 0.0277 47 HD2 2.9866 -5.0442 0.5062 H 1 LIG1 0.0277 48 H 0.1048 -5.7327 -5.4893 H 1 LIG1 0.0314 49 H -0.0260 -4.0816 -6.0361 H 1 LIG1 0.0314 50 HE1 2.5324 -7.5059 0.7526 H 1 LIG1 0.0422 51 HE2 2.6355 -7.6995 -0.9924 H 1 LIG1 0.0422 52 H -0.4331 -2.0530 4.1929 H 1 LIG1 0.2951 53 HZ1 4.6764 -8.2065 0.0692 H 1 LIG1 0.1182 54 HZ2 4.8613 -6.9343 -0.9129 H 1 LIG1 0.1182 55 H 2.3627 -6.7379 -4.9623 H 1 LIG1 0.0620 56 H 1.9375 -2.8542 -6.7990 H 1 LIG1 0.0620 57 H -3.3825 -6.4163 -2.7943 H 1 LIG1 0.2951 58 H 4.7322 -6.8248 -5.7033 H 1 LIG1 0.0618 59 H 4.3062 -2.9477 -7.5370 H 1 LIG1 0.0618 60 H 5.7064 -4.9310 -6.9910 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0830 -1.3588 -2.1513 O.2 1 LIG1 -0.2739 2 O 0.2536 0.8268 0.5331 O.3 1 LIG1 -0.4793 3 OXT -1.4774 1.4077 -0.7970 O.2 1 LIG1 -0.2489 4 O -2.1428 -6.3646 -0.7241 O.3 1 LIG1 -0.4795 5 OXT -2.2593 -6.8365 -2.9416 O.2 1 LIG1 -0.2492 6 N -0.7964 -1.9727 -0.0886 N.am 1 LIG1 -0.2867 7 N 0.0786 -4.7205 -1.4225 N.3 1 LIG1 -0.2935 8 NZ 6.7199 -4.9703 0.3019 N.3 1 LIG1 -0.3300 9 CA -1.6240 -0.7805 0.1992 C.3 1 LIG1 0.1228 10 CB -2.0223 -0.9006 1.6773 C.3 1 LIG1 -0.0225 11 CD -0.9205 -2.9349 1.0134 C.3 1 LIG1 0.0156 12 CG -1.9906 -2.3880 1.9560 C.3 1 LIG1 -0.0349 13 CA 0.8057 -3.4329 -1.4107 C.3 1 LIG1 0.0856 14 C -0.0688 -2.1673 -1.2226 C.2 1 LIG1 0.2333 15 CB 2.0020 -3.4821 -0.4339 C.3 1 LIG1 -0.0290 16 CA -1.0894 -4.8104 -2.3229 C.3 1 LIG1 0.1066 17 CG 3.2386 -4.1675 -1.0391 C.3 1 LIG1 -0.0500 18 C -0.9468 0.5763 -0.0645 C.2 1 LIG1 0.3255 19 C -0.7039 -4.6387 -3.8169 C.3 1 LIG1 -0.0232 20 CD 4.4147 -4.2386 -0.0552 C.3 1 LIG1 -0.0406 21 C 0.3723 -5.6146 -4.3346 C.3 1 LIG1 -0.0258 22 C -1.8712 -6.1020 -2.0351 C.2 1 LIG1 0.3219 23 CE 5.6426 -4.9262 -0.6669 C.3 1 LIG1 -0.0069 24 C 0.7148 -5.3602 -5.7893 C.ar 1 LIG1 -0.0473 25 C 1.7227 -4.4326 -6.1269 C.ar 1 LIG1 -0.0586 26 C 0.0230 -6.0441 -6.8110 C.ar 1 LIG1 -0.0586 27 C 2.0387 -4.1926 -7.4784 C.ar 1 LIG1 -0.0615 28 C 0.3395 -5.8035 -8.1623 C.ar 1 LIG1 -0.0615 29 C 1.3475 -4.8782 -8.4962 C.ar 1 LIG1 -0.0617 30 HA -2.5180 -0.8521 -0.4221 H 1 LIG1 0.0616 31 HB1 -1.2974 -0.4074 2.3274 H 1 LIG1 0.0289 32 HB2 -2.9993 -0.4615 1.8821 H 1 LIG1 0.0289 33 HD1 -1.1964 -3.9347 0.6832 H 1 LIG1 0.0465 34 HD2 0.0278 -2.9938 1.5466 H 1 LIG1 0.0465 35 HG1 -1.7944 -2.6221 3.0028 H 1 LIG1 0.0281 36 HG2 -2.9571 -2.8215 1.6953 H 1 LIG1 0.0281 37 HA 1.2439 -3.3124 -2.4022 H 1 LIG1 0.0557 38 HB1 1.7226 -4.0030 0.4817 H 1 LIG1 0.0285 39 HB2 2.2841 -2.4713 -0.1340 H 1 LIG1 0.0285 40 H -0.1789 -4.9954 -0.4850 H 1 LIG1 0.1234 41 HA -1.7891 -4.0146 -2.0679 H 1 LIG1 0.0576 42 HG1 2.9740 -5.1761 -1.3595 H 1 LIG1 0.0266 43 HG2 3.5511 -3.6314 -1.9361 H 1 LIG1 0.0266 44 H -1.5993 -4.7393 -4.4321 H 1 LIG1 0.0289 45 H -0.3687 -3.6155 -3.9872 H 1 LIG1 0.0289 46 HD1 4.6798 -3.2293 0.2629 H 1 LIG1 0.0277 47 HD2 4.1030 -4.7775 0.8408 H 1 LIG1 0.0277 48 H 1.2844 -5.5230 -3.7439 H 1 LIG1 0.0314 49 H 0.0450 -6.6485 -4.2260 H 1 LIG1 0.0314 50 HE1 5.3970 -5.9441 -0.9714 H 1 LIG1 0.0422 51 HE2 5.9808 -4.3914 -1.5550 H 1 LIG1 0.0422 52 H 0.5907 1.6793 0.3050 H 1 LIG1 0.2951 53 HZ1 7.5250 -5.4248 -0.1053 H 1 LIG1 0.1182 54 HZ2 7.0092 -4.0303 0.5324 H 1 LIG1 0.1182 55 H 2.2539 -3.9019 -5.3501 H 1 LIG1 0.0620 56 H -0.7530 -6.7528 -6.5606 H 1 LIG1 0.0620 57 H -2.6379 -7.1624 -0.6190 H 1 LIG1 0.2951 58 H 2.8106 -3.4817 -7.7342 H 1 LIG1 0.0618 59 H -0.1917 -6.3283 -8.9427 H 1 LIG1 0.0618 60 H 1.5897 -4.6937 -9.5325 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.6456 -3.5443 0.2484 O.2 1 LIG1 -0.2739 2 O -0.4233 -1.2637 2.5590 O.3 1 LIG1 -0.4793 3 OXT -2.5837 -0.8335 2.0582 O.2 1 LIG1 -0.2489 4 O -3.3366 -6.0251 -3.9137 O.3 1 LIG1 -0.4795 5 OXT -1.9080 -7.3751 -2.7765 O.2 1 LIG1 -0.2492 6 N -0.3250 -1.8320 -0.4453 N.am 1 LIG1 -0.2867 7 N -0.4845 -5.3388 -1.6089 N.3 1 LIG1 -0.2935 8 NZ 5.5442 -7.2149 0.8376 N.3 1 LIG1 -0.3300 9 CA -1.0473 -0.7192 0.2067 C.3 1 LIG1 0.1228 10 CB -0.1336 0.5059 0.0564 C.3 1 LIG1 -0.0225 11 CD 0.7891 -1.3029 -1.2409 C.3 1 LIG1 0.0156 12 CG 0.6830 0.2202 -1.1872 C.3 1 LIG1 -0.0349 13 CA 0.2663 -4.2130 -1.0124 C.3 1 LIG1 0.0856 14 C -0.6461 -3.1496 -0.3547 C.2 1 LIG1 0.2333 15 CB 1.2678 -4.7502 0.0308 C.3 1 LIG1 -0.0290 16 CA -1.4810 -4.9989 -2.6508 C.3 1 LIG1 0.1066 17 CG 2.4552 -5.4969 -0.6008 C.3 1 LIG1 -0.0500 18 C -1.4186 -0.9416 1.6835 C.2 1 LIG1 0.3255 19 C -0.8597 -4.2490 -3.8562 C.3 1 LIG1 -0.0232 20 CD 3.4546 -6.0074 0.4464 C.3 1 LIG1 -0.0406 21 C 0.2714 -5.0051 -4.5798 C.3 1 LIG1 -0.0258 22 C -2.2548 -6.2438 -3.1136 C.2 1 LIG1 0.3219 23 CE 4.6342 -6.7529 -0.1918 C.3 1 LIG1 -0.0069 24 C 0.9096 -4.1609 -5.6653 C.ar 1 LIG1 -0.0473 25 C 1.9400 -3.2543 -5.3384 C.ar 1 LIG1 -0.0586 26 C 0.4721 -4.2705 -7.0019 C.ar 1 LIG1 -0.0586 27 C 2.5311 -2.4636 -6.3431 C.ar 1 LIG1 -0.0615 28 C 1.0640 -3.4796 -8.0061 C.ar 1 LIG1 -0.0615 29 C 2.0936 -2.5766 -7.6771 C.ar 1 LIG1 -0.0617 30 HA -1.9639 -0.5561 -0.3621 H 1 LIG1 0.0616 31 HB1 -0.6956 1.4372 -0.0219 H 1 LIG1 0.0289 32 HB2 0.5450 0.6023 0.9058 H 1 LIG1 0.0289 33 HD1 1.7322 -1.6335 -0.8030 H 1 LIG1 0.0465 34 HD2 0.7557 -1.6361 -2.2786 H 1 LIG1 0.0465 35 HG1 0.1375 0.5755 -2.0626 H 1 LIG1 0.0281 36 HG2 1.6556 0.7130 -1.1812 H 1 LIG1 0.0281 37 HA 0.8541 -3.7642 -1.8080 H 1 LIG1 0.0557 38 HB1 1.6646 -3.9212 0.6197 H 1 LIG1 0.0285 39 HB2 0.7542 -5.4018 0.7397 H 1 LIG1 0.0285 40 H -0.9071 -5.9052 -0.8866 H 1 LIG1 0.1234 41 HA -2.2354 -4.3492 -2.2074 H 1 LIG1 0.0576 42 HG1 2.0886 -6.3395 -1.1884 H 1 LIG1 0.0266 43 HG2 2.9701 -4.8361 -1.2992 H 1 LIG1 0.0266 44 H -1.6423 -4.0156 -4.5796 H 1 LIG1 0.0289 45 H -0.4961 -3.2760 -3.5284 H 1 LIG1 0.0289 46 HD1 3.8262 -5.1646 1.0310 H 1 LIG1 0.0277 47 HD2 2.9388 -6.6689 1.1441 H 1 LIG1 0.0277 48 H 1.0485 -5.2980 -3.8729 H 1 LIG1 0.0314 49 H -0.1051 -5.9298 -5.0184 H 1 LIG1 0.0314 50 HE1 4.2785 -7.6113 -0.7625 H 1 LIG1 0.0422 51 HE2 5.1734 -6.1022 -0.8810 H 1 LIG1 0.0422 52 H -0.7507 -1.3872 3.4364 H 1 LIG1 0.2951 53 HZ1 6.3178 -7.7060 0.4124 H 1 LIG1 0.1182 54 HZ2 5.9410 -6.4224 1.3222 H 1 LIG1 0.1182 55 H 2.2772 -3.1621 -4.3161 H 1 LIG1 0.0620 56 H -0.3191 -4.9592 -7.2602 H 1 LIG1 0.0620 57 H -3.7640 -6.8306 -4.1604 H 1 LIG1 0.2951 58 H 3.3196 -1.7702 -6.0902 H 1 LIG1 0.0618 59 H 0.7275 -3.5653 -9.0289 H 1 LIG1 0.0618 60 H 2.5469 -1.9702 -8.4474 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.3451 -2.8109 -1.2951 O.2 1 LIG1 -0.2739 2 O -0.6053 -0.6408 1.3143 O.3 1 LIG1 -0.4793 3 OXT -2.0625 -2.2364 1.9732 O.2 1 LIG1 -0.2489 4 O -2.4980 -4.7169 -4.9385 O.3 1 LIG1 -0.4795 5 OXT -0.8556 -6.1459 -5.5845 O.2 1 LIG1 -0.2492 6 N 0.6165 -3.0075 -0.1733 N.am 1 LIG1 -0.2867 7 N -0.0811 -3.4273 -3.7933 N.3 1 LIG1 -0.2935 8 NZ 0.5528 2.5965 -5.4214 N.3 1 LIG1 -0.3300 9 CA 0.0738 -3.0379 1.2012 C.3 1 LIG1 0.1228 10 CB 1.2947 -2.9288 2.1261 C.3 1 LIG1 -0.0225 11 CD 2.0702 -3.2045 -0.1386 C.3 1 LIG1 0.0156 12 CG 2.4382 -3.5015 1.3141 C.3 1 LIG1 -0.0349 13 CA 0.6011 -2.7291 -2.6801 C.3 1 LIG1 0.0856 14 C -0.1135 -2.8558 -1.3095 C.2 1 LIG1 0.2333 15 CB 0.8506 -1.2506 -3.0592 C.3 1 LIG1 -0.0290 16 CA -0.4450 -4.8459 -3.5854 C.3 1 LIG1 0.1066 17 CG -0.4090 -0.3668 -3.1941 C.3 1 LIG1 -0.0500 18 C -0.9551 -1.9416 1.5305 C.2 1 LIG1 0.3255 19 C 0.7859 -5.7509 -3.3110 C.3 1 LIG1 -0.0232 20 CD -0.1028 1.0781 -3.6207 C.3 1 LIG1 -0.0406 21 C 0.4272 -7.1716 -2.8384 C.3 1 LIG1 -0.0258 22 C -1.2785 -5.3083 -4.7896 C.2 1 LIG1 0.3219 23 CE 0.3438 1.2020 -5.0856 C.3 1 LIG1 -0.0069 24 C 1.6555 -7.9528 -2.4128 C.ar 1 LIG1 -0.0473 25 C 2.3017 -8.8132 -3.3251 C.ar 1 LIG1 -0.0586 26 C 2.1628 -7.8135 -1.1035 C.ar 1 LIG1 -0.0586 27 C 3.4464 -9.5323 -2.9291 C.ar 1 LIG1 -0.0615 28 C 3.3078 -8.5324 -0.7084 C.ar 1 LIG1 -0.0615 29 C 3.9493 -9.3924 -1.6209 C.ar 1 LIG1 -0.0617 30 HA -0.3972 -4.0123 1.3390 H 1 LIG1 0.0616 31 HB1 1.5217 -1.8879 2.3640 H 1 LIG1 0.0289 32 HB2 1.1510 -3.4571 3.0692 H 1 LIG1 0.0289 33 HD1 2.3942 -4.0288 -0.7743 H 1 LIG1 0.0465 34 HD2 2.5648 -2.2926 -0.4760 H 1 LIG1 0.0465 35 HG1 3.4089 -3.0937 1.5976 H 1 LIG1 0.0281 36 HG2 2.4768 -4.5816 1.4631 H 1 LIG1 0.0281 37 HA 1.5922 -3.1684 -2.6194 H 1 LIG1 0.0557 38 HB1 1.5116 -0.8024 -2.3159 H 1 LIG1 0.0285 39 HB2 1.4112 -1.2293 -3.9939 H 1 LIG1 0.0285 40 H -0.8964 -2.9034 -4.0799 H 1 LIG1 0.1234 41 HA -1.1144 -4.9153 -2.7287 H 1 LIG1 0.0576 42 HG1 -1.1113 -0.8120 -3.8995 H 1 LIG1 0.0266 43 HG2 -0.9276 -0.3264 -2.2362 H 1 LIG1 0.0266 44 H 1.4310 -5.7972 -4.1897 H 1 LIG1 0.0289 45 H 1.3928 -5.3133 -2.5219 H 1 LIG1 0.0289 46 HD1 -1.0049 1.6747 -3.4776 H 1 LIG1 0.0277 47 HD2 0.6524 1.5028 -2.9578 H 1 LIG1 0.0277 48 H -0.2600 -7.1181 -1.9930 H 1 LIG1 0.0314 49 H -0.0930 -7.7261 -3.6194 H 1 LIG1 0.0314 50 HE1 1.2702 0.6557 -5.2618 H 1 LIG1 0.0422 51 HE2 -0.4135 0.7867 -5.7513 H 1 LIG1 0.0422 52 H -1.3033 -0.0452 1.5389 H 1 LIG1 0.2951 53 HZ1 0.8437 2.6743 -6.3856 H 1 LIG1 0.1182 54 HZ2 1.3074 2.9715 -4.8645 H 1 LIG1 0.1182 55 H 1.9227 -8.9221 -4.3309 H 1 LIG1 0.0620 56 H 1.6767 -7.1525 -0.4005 H 1 LIG1 0.0620 57 H -2.9561 -5.0360 -5.7006 H 1 LIG1 0.2951 58 H 3.9393 -10.1904 -3.6294 H 1 LIG1 0.0618 59 H 3.6942 -8.4235 0.2942 H 1 LIG1 0.0618 60 H 4.8274 -9.9435 -1.3179 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.6112 -3.3004 -0.2102 O.2 1 LIG1 -0.2739 2 O -0.5476 -2.4470 3.2125 O.3 1 LIG1 -0.4793 3 OXT -2.8036 -2.4891 3.2254 O.2 1 LIG1 -0.2489 4 O 1.7420 -4.7225 0.0349 O.3 1 LIG1 -0.4795 5 OXT 0.9653 -6.8537 0.0601 O.2 1 LIG1 -0.2492 6 N -1.0522 -1.7618 0.3462 N.am 1 LIG1 -0.2867 7 N -0.8510 -4.7567 -1.7515 N.3 1 LIG1 -0.2935 8 NZ 0.3030 -1.5249 -7.6132 N.3 1 LIG1 -0.3300 9 CA -1.8103 -1.1854 1.4645 C.3 1 LIG1 0.1228 10 CB -1.1449 0.1734 1.7247 C.3 1 LIG1 -0.0225 11 CD 0.2146 -1.0471 0.1526 C.3 1 LIG1 0.0156 12 CG 0.2961 -0.0074 1.2723 C.3 1 LIG1 -0.0349 13 CA -0.6566 -3.3035 -1.5896 C.3 1 LIG1 0.0856 14 C -1.5149 -2.7775 -0.4207 C.2 1 LIG1 0.2333 15 CB -1.0238 -2.5710 -2.8986 C.3 1 LIG1 -0.0290 16 CA 0.3932 -5.5322 -1.8791 C.3 1 LIG1 0.1066 17 CG -0.0227 -2.8222 -4.0407 C.3 1 LIG1 -0.0500 18 C -1.7635 -2.0909 2.7070 C.2 1 LIG1 0.3255 19 C 0.1107 -6.8380 -2.6600 C.3 1 LIG1 -0.0232 20 CD -0.3472 -2.0170 -5.3057 C.3 1 LIG1 -0.0406 21 C 1.3695 -7.5643 -3.1749 C.3 1 LIG1 -0.0258 22 C 1.0633 -5.7703 -0.5128 C.2 1 LIG1 0.3219 23 CE 0.6387 -2.3130 -6.4440 C.3 1 LIG1 -0.0069 24 C 2.2172 -6.6971 -4.0903 C.ar 1 LIG1 -0.0473 25 C 1.7794 -6.4159 -5.4018 C.ar 1 LIG1 -0.0586 26 C 3.4332 -6.1499 -3.6284 C.ar 1 LIG1 -0.0586 27 C 2.5495 -5.5903 -6.2438 C.ar 1 LIG1 -0.0615 28 C 4.2021 -5.3231 -4.4705 C.ar 1 LIG1 -0.0615 29 C 3.7600 -5.0422 -5.7778 C.ar 1 LIG1 -0.0617 30 HA -2.8532 -1.0352 1.1803 H 1 LIG1 0.0616 31 HB1 -1.6254 0.9314 1.1048 H 1 LIG1 0.0289 32 HB2 -1.2198 0.5084 2.7605 H 1 LIG1 0.0289 33 HD1 1.0739 -1.7170 0.1996 H 1 LIG1 0.0465 34 HD2 0.2122 -0.5569 -0.8218 H 1 LIG1 0.0465 35 HG1 0.7581 0.9256 0.9483 H 1 LIG1 0.0281 36 HG2 0.8923 -0.4006 2.0966 H 1 LIG1 0.0281 37 HA 0.3904 -3.1005 -1.3787 H 1 LIG1 0.0557 38 HB1 -2.0261 -2.8607 -3.2186 H 1 LIG1 0.0285 39 HB2 -1.0680 -1.4966 -2.7140 H 1 LIG1 0.0285 40 H -1.4726 -5.1377 -1.0508 H 1 LIG1 0.1234 41 HA 1.0898 -4.9421 -2.4739 H 1 LIG1 0.0576 42 HG1 0.9850 -2.5748 -3.7046 H 1 LIG1 0.0266 43 HG2 -0.0122 -3.8834 -4.2914 H 1 LIG1 0.0266 44 H -0.4821 -7.5222 -2.0512 H 1 LIG1 0.0289 45 H -0.5161 -6.6021 -3.5213 H 1 LIG1 0.0289 46 HD1 -1.3624 -2.2501 -5.6302 H 1 LIG1 0.0277 47 HD2 -0.3293 -0.9522 -5.0692 H 1 LIG1 0.0277 48 H 1.9751 -7.9145 -2.3384 H 1 LIG1 0.0314 49 H 1.0738 -8.4589 -3.7241 H 1 LIG1 0.0314 50 HE1 1.6595 -2.0813 -6.1384 H 1 LIG1 0.0422 51 HE2 0.6092 -3.3702 -6.7088 H 1 LIG1 0.0422 52 H -0.6300 -3.0041 3.9709 H 1 LIG1 0.2951 53 HZ1 0.3271 -0.5415 -7.3838 H 1 LIG1 0.1182 54 HZ2 -0.6405 -1.7323 -7.9084 H 1 LIG1 0.1182 55 H 0.8478 -6.8270 -5.7624 H 1 LIG1 0.0620 56 H 3.7751 -6.3541 -2.6242 H 1 LIG1 0.0620 57 H 2.1155 -4.9423 0.8743 H 1 LIG1 0.2951 58 H 2.2095 -5.3742 -7.2460 H 1 LIG1 0.0618 59 H 5.1301 -4.9023 -4.1126 H 1 LIG1 0.0618 60 H 4.3488 -4.4068 -6.4229 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3642 -2.1535 1.5644 O.2 1 LIG1 -0.2739 2 O -1.7835 -2.1598 3.0530 O.3 1 LIG1 -0.4793 3 OXT -0.4881 -0.4918 3.8549 O.2 1 LIG1 -0.2489 4 O 4.3711 -3.1618 -1.6262 O.3 1 LIG1 -0.4795 5 OXT 3.5655 -5.1331 -2.4156 O.2 1 LIG1 -0.2492 6 N -0.4304 -1.3421 0.4395 N.am 1 LIG1 -0.2867 7 N 1.4413 -2.4411 -1.7885 N.3 1 LIG1 -0.2935 8 NZ -1.2137 -9.0939 -0.9762 N.3 1 LIG1 -0.3300 9 CA -0.9226 -0.4201 1.4867 C.3 1 LIG1 0.1228 10 CB -2.2915 0.0717 0.9946 C.3 1 LIG1 -0.0225 11 CD -1.2548 -1.1978 -0.7692 C.3 1 LIG1 0.0156 12 CG -2.2108 -0.0342 -0.5132 C.3 1 LIG1 -0.0349 13 CA 1.0298 -3.1605 -0.5581 C.3 1 LIG1 0.0856 14 C 0.6469 -2.1673 0.5635 C.2 1 LIG1 0.2333 15 CB -0.0765 -4.2289 -0.7774 C.3 1 LIG1 -0.0290 16 CA 2.2163 -3.1638 -2.8265 C.3 1 LIG1 0.1066 17 CG 0.4097 -5.6689 -0.5415 C.3 1 LIG1 -0.0500 18 C -1.0450 -1.0233 2.8975 C.2 1 LIG1 0.3255 19 C 1.3104 -4.0119 -3.7525 C.3 1 LIG1 -0.0232 20 CD -0.6661 -6.7140 -0.8661 C.3 1 LIG1 -0.0406 21 C 1.9445 -4.3511 -5.1133 C.3 1 LIG1 -0.0258 22 C 3.4424 -3.9176 -2.2780 C.2 1 LIG1 0.3219 23 CE -0.1657 -8.1479 -0.6480 C.3 1 LIG1 -0.0069 24 C 1.0139 -5.1784 -5.9794 C.ar 1 LIG1 -0.0473 25 C 0.2342 -4.5604 -6.9798 C.ar 1 LIG1 -0.0586 26 C 0.9184 -6.5718 -5.7799 C.ar 1 LIG1 -0.0586 27 C -0.6335 -5.3323 -7.7771 C.ar 1 LIG1 -0.0615 28 C 0.0500 -7.3428 -6.5770 C.ar 1 LIG1 -0.0615 29 C -0.7256 -6.7233 -7.5761 C.ar 1 LIG1 -0.0617 30 HA -0.2298 0.4218 1.5253 H 1 LIG1 0.0616 31 HB1 -3.0977 -0.5740 1.3476 H 1 LIG1 0.0289 32 HB2 -2.5137 1.0862 1.3274 H 1 LIG1 0.0289 33 HD1 -0.6692 -0.9990 -1.6653 H 1 LIG1 0.0465 34 HD2 -1.8300 -2.1086 -0.9332 H 1 LIG1 0.0465 35 HG1 -3.1845 -0.1735 -0.9839 H 1 LIG1 0.0281 36 HG2 -1.7781 0.8838 -0.9135 H 1 LIG1 0.0281 37 HA 1.9049 -3.6715 -0.1563 H 1 LIG1 0.0557 38 HB1 -0.9086 -4.0683 -0.0901 H 1 LIG1 0.0285 39 HB2 -0.5196 -4.1307 -1.7673 H 1 LIG1 0.0285 40 H 1.9400 -1.6005 -1.5315 H 1 LIG1 0.1234 41 HA 2.6310 -2.3834 -3.4653 H 1 LIG1 0.0576 42 HG1 1.2916 -5.8675 -1.1491 H 1 LIG1 0.0266 43 HG2 0.7250 -5.7787 0.4968 H 1 LIG1 0.0266 44 H 1.0225 -4.9401 -3.2611 H 1 LIG1 0.0289 45 H 0.3832 -3.4678 -3.9381 H 1 LIG1 0.0289 46 HD1 -1.5455 -6.5319 -0.2467 H 1 LIG1 0.0277 47 HD2 -0.9825 -6.5931 -1.9034 H 1 LIG1 0.0277 48 H 2.2084 -3.4338 -5.6409 H 1 LIG1 0.0314 49 H 2.8739 -4.9055 -4.9823 H 1 LIG1 0.0314 50 HE1 0.7025 -8.3477 -1.2770 H 1 LIG1 0.0422 51 HE2 0.1396 -8.2957 0.3883 H 1 LIG1 0.0422 52 H -1.7927 -2.4551 3.9502 H 1 LIG1 0.2951 53 HZ1 -0.8790 -10.0360 -0.8315 H 1 LIG1 0.1182 54 HZ2 -1.9944 -8.9687 -0.3476 H 1 LIG1 0.1182 55 H 0.2974 -3.4937 -7.1374 H 1 LIG1 0.0620 56 H 1.5088 -7.0512 -5.0125 H 1 LIG1 0.0620 57 H 5.0932 -3.6820 -1.3092 H 1 LIG1 0.2951 58 H -1.2293 -4.8569 -8.5423 H 1 LIG1 0.0618 59 H -0.0217 -8.4091 -6.4210 H 1 LIG1 0.0618 60 H -1.3916 -7.3145 -8.1871 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE LISINOPRIL 60 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7705 -2.9248 1.9348 O.2 1 LIG1 -0.2739 2 O 0.8799 0.5739 1.9377 O.3 1 LIG1 -0.4793 3 OXT -0.0434 -0.2381 3.8326 O.2 1 LIG1 -0.2489 4 O 4.1199 -3.3314 -1.2191 O.3 1 LIG1 -0.4795 5 OXT 3.4021 -5.2459 -2.2082 O.2 1 LIG1 -0.2492 6 N -0.7078 -1.7185 0.7100 N.am 1 LIG1 -0.2867 7 N 1.1733 -2.6778 -1.4807 N.3 1 LIG1 -0.2935 8 NZ -1.4611 -9.4053 -1.4443 N.3 1 LIG1 -0.3300 9 CA -1.1790 -0.8263 1.7915 C.3 1 LIG1 0.1228 10 CB -2.0636 0.2240 1.1038 C.3 1 LIG1 -0.0225 11 CD -1.4790 -1.4591 -0.5136 C.3 1 LIG1 0.0156 12 CG -2.5833 -0.4742 -0.1351 C.3 1 LIG1 -0.0349 13 CA 0.7076 -3.5309 -0.3591 C.3 1 LIG1 0.0856 14 C 0.2483 -2.6789 0.8469 C.2 1 LIG1 0.2333 15 CB -0.3724 -4.5737 -0.7570 C.3 1 LIG1 -0.0290 16 CA 2.0329 -3.2747 -2.5325 C.3 1 LIG1 0.1066 17 CG 0.1037 -6.0282 -0.6067 C.3 1 LIG1 -0.0500 18 C -0.0695 -0.1402 2.6083 C.2 1 LIG1 0.3255 19 C 1.2140 -4.0531 -3.5910 C.3 1 LIG1 -0.0232 20 CD -0.9381 -7.0428 -1.0970 C.3 1 LIG1 -0.0406 21 C 1.9438 -4.2469 -4.9322 C.3 1 LIG1 -0.0258 22 C 3.2455 -4.0477 -1.9812 C.2 1 LIG1 0.3219 23 CE -0.4464 -8.4898 -0.9614 C.3 1 LIG1 -0.0069 24 C 1.0952 -5.0086 -5.9321 C.ar 1 LIG1 -0.0473 25 C 0.3610 -4.3156 -6.9177 C.ar 1 LIG1 -0.0586 26 C 1.0301 -6.4167 -5.8733 C.ar 1 LIG1 -0.0586 27 C -0.4310 -5.0273 -7.8401 C.ar 1 LIG1 -0.0615 28 C 0.2374 -7.1276 -6.7954 C.ar 1 LIG1 -0.0615 29 C -0.4927 -6.4331 -7.7793 C.ar 1 LIG1 -0.0617 30 HA -1.7900 -1.4290 2.4651 H 1 LIG1 0.0616 31 HB1 -2.8690 0.5765 1.7490 H 1 LIG1 0.0289 32 HB2 -1.4831 1.0958 0.7965 H 1 LIG1 0.0289 33 HD1 -0.8311 -0.9941 -1.2566 H 1 LIG1 0.0465 34 HD2 -1.9058 -2.3604 -0.9511 H 1 LIG1 0.0465 35 HG1 -3.4888 -1.0270 0.1186 H 1 LIG1 0.0281 36 HG2 -2.8317 0.2160 -0.9419 H 1 LIG1 0.0281 37 HA 1.5675 -4.0753 0.0311 H 1 LIG1 0.0557 38 HB1 -1.2602 -4.4656 -0.1316 H 1 LIG1 0.0285 39 HB2 -0.7332 -4.3940 -1.7684 H 1 LIG1 0.0285 40 H 1.6299 -1.8567 -1.1086 H 1 LIG1 0.1234 41 HA 2.4606 -2.4251 -3.0657 H 1 LIG1 0.0576 42 HG1 1.0297 -6.1730 -1.1625 H 1 LIG1 0.0266 43 HG2 0.3421 -6.2247 0.4393 H 1 LIG1 0.0266 44 H 0.9241 -5.0303 -3.2073 H 1 LIG1 0.0289 45 H 0.2847 -3.5162 -3.7868 H 1 LIG1 0.0289 46 HD1 -1.8625 -6.9129 -0.5325 H 1 LIG1 0.0277 47 HD2 -1.1766 -6.8360 -2.1415 H 1 LIG1 0.0277 48 H 2.2147 -3.2778 -5.3530 H 1 LIG1 0.0314 49 H 2.8784 -4.7901 -4.7917 H 1 LIG1 0.0314 50 HE1 0.4676 -8.6368 -1.5379 H 1 LIG1 0.0422 51 HE2 -0.2185 -8.7231 0.0791 H 1 LIG1 0.0422 52 H 1.5175 0.9509 2.5239 H 1 LIG1 0.2951 53 HZ1 -1.1323 -10.3561 -1.3532 H 1 LIG1 0.1182 54 HZ2 -2.2873 -9.3326 -0.8677 H 1 LIG1 0.1182 55 H 0.4011 -3.2374 -6.9682 H 1 LIG1 0.0620 56 H 1.5858 -6.9539 -5.1184 H 1 LIG1 0.0620 57 H 4.8352 -3.8628 -0.9055 H 1 LIG1 0.2951 58 H -0.9920 -4.4945 -8.5936 H 1 LIG1 0.0618 59 H 0.1889 -8.2055 -6.7470 H 1 LIG1 0.0618 60 H -1.1007 -6.9782 -8.4861 H 1 LIG1 0.0618 @BOND 1 1 14 2 2 2 18 1 3 2 52 1 4 3 18 2 5 4 22 1 6 4 57 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 14 am 11 7 40 1 12 7 13 1 13 7 16 1 14 8 23 1 15 8 53 1 16 8 54 1 17 9 10 1 18 9 18 1 19 9 30 1 20 10 12 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 13 14 1 29 13 15 1 30 13 37 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 19 1 35 16 22 1 36 16 41 1 37 17 20 1 38 17 42 1 39 17 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 20 47 1 46 21 24 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 24 25 ar 52 24 26 ar 53 25 27 ar 54 25 55 1 55 26 28 ar 56 26 56 1 57 27 29 ar 58 27 58 1 59 28 29 ar 60 28 59 1 61 29 60 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2776 1.2732 0.0013 O.3 1 LIG1 -0.3486 2 O 1.1602 4.0470 0.9718 O.3 1 LIG1 -0.3924 3 O -0.3471 0.7524 -2.8179 O.2 1 LIG1 -0.2464 4 O -4.0557 -1.8527 -3.0452 O.2 1 LIG1 -0.2674 5 N -0.7718 -0.6014 -0.9749 N.ar 1 LIG1 -0.2737 6 N 3.7699 1.1448 -0.8935 N.2 1 LIG1 0.0825 7 N -2.1883 -0.5704 -2.9017 N.ar 1 LIG1 -0.2747 8 N 4.4448 0.7889 -1.8686 N.2 1 LIG1 -0.0144 9 N 5.0010 0.3533 -2.7608 N.2 1 LIG1 -0.3282 10 C 2.3148 1.0798 -1.0492 C.3 1 LIG1 0.1617 11 C 0.4186 -0.0995 -0.1864 C.3 1 LIG1 0.1420 12 C 1.7664 -0.3335 -0.8893 C.3 1 LIG1 0.0244 13 C 1.5752 1.8512 0.0488 C.3 1 LIG1 0.1131 14 C 1.4831 3.3613 -0.2195 C.3 1 LIG1 0.0727 15 C -1.6557 -1.5064 -0.4030 C.ar 1 LIG1 0.0199 16 C -1.0509 -0.0870 -2.2599 C.ar 1 LIG1 0.3313 17 C -2.7683 -1.9729 -1.0260 C.ar 1 LIG1 0.0302 18 C -3.0862 -1.5004 -2.3758 C.ar 1 LIG1 0.2568 19 C -3.7124 -2.9692 -0.3731 C.3 1 LIG1 -0.0332 20 H 2.0101 1.4771 -2.0191 H 1 LIG1 0.0643 21 H 0.3810 -0.5957 0.7844 H 1 LIG1 0.0840 22 H 1.6576 -0.8579 -1.8391 H 1 LIG1 0.0332 23 H 2.3941 -0.9392 -0.2340 H 1 LIG1 0.0332 24 H 2.0325 1.6477 1.0198 H 1 LIG1 0.0643 25 H 2.4456 3.7405 -0.5644 H 1 LIG1 0.0584 26 H 0.7509 3.5804 -0.9974 H 1 LIG1 0.0584 27 H -1.4497 -1.8670 0.5947 H 1 LIG1 0.0816 28 H -2.3848 -0.2109 -3.8239 H 1 LIG1 0.1734 29 H 1.1072 4.9715 0.7828 H 1 LIG1 0.2095 30 H -4.7126 -2.5436 -0.2840 H 1 LIG1 0.0280 31 H -3.7794 -3.8786 -0.9713 H 1 LIG1 0.0280 32 H -3.3784 -3.2502 0.6261 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2204 1.2762 0.1247 O.3 1 LIG1 -0.3486 2 O 1.0245 4.0239 -0.6032 O.3 1 LIG1 -0.3924 3 O -0.1645 0.5933 -2.6730 O.2 1 LIG1 -0.2464 4 O -3.8916 -1.9446 -3.1664 O.2 1 LIG1 -0.2674 5 N -0.8311 -0.6321 -0.8096 N.ar 1 LIG1 -0.2737 6 N 3.8542 0.8205 -0.1554 N.2 1 LIG1 0.0825 7 N -2.0174 -0.6952 -2.8859 N.ar 1 LIG1 -0.2747 8 N 4.0899 0.7405 -1.3701 N.2 1 LIG1 -0.0144 9 N 4.2818 0.7931 -2.4906 N.2 1 LIG1 -0.3282 10 C 2.4745 0.6020 0.3202 C.3 1 LIG1 0.1617 11 C 0.2772 -0.1158 0.0829 C.3 1 LIG1 0.1420 12 C 1.6813 -0.4860 -0.3893 C.3 1 LIG1 0.0244 13 C 1.5317 1.8311 0.2864 C.3 1 LIG1 0.1131 14 C 1.7547 2.8423 -0.8570 C.3 1 LIG1 0.0727 15 C -1.7988 -1.4822 -0.2913 C.ar 1 LIG1 0.0199 16 C -0.9473 -0.1955 -2.1479 C.ar 1 LIG1 0.3313 17 C -2.8457 -1.9643 -1.0090 C.ar 1 LIG1 0.0302 18 C -2.9950 -1.5711 -2.4121 C.ar 1 LIG1 0.2568 19 C -3.8839 -2.8995 -0.4109 C.3 1 LIG1 -0.0332 20 H 2.5358 0.2985 1.3668 H 1 LIG1 0.0643 21 H 0.0760 -0.4952 1.0861 H 1 LIG1 0.0840 22 H 1.7592 -0.4163 -1.4723 H 1 LIG1 0.0332 23 H 1.9454 -1.4969 -0.0780 H 1 LIG1 0.0332 24 H 1.5950 2.3485 1.2449 H 1 LIG1 0.0643 25 H 2.8012 3.1399 -0.9140 H 1 LIG1 0.0584 26 H 1.4833 2.4255 -1.8259 H 1 LIG1 0.0584 27 H -1.7168 -1.7860 0.7426 H 1 LIG1 0.0816 28 H -2.0976 -0.3904 -3.8445 H 1 LIG1 0.1734 29 H 1.1582 4.6213 -1.3231 H 1 LIG1 0.2095 30 H -4.8762 -2.4503 -0.4639 H 1 LIG1 0.0280 31 H -3.9058 -3.8432 -0.9572 H 1 LIG1 0.0280 32 H -3.6738 -3.1237 0.6352 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2739 1.6695 -1.4060 O.3 1 LIG1 -0.3486 2 O 0.7697 4.4394 -0.1930 O.3 1 LIG1 -0.3924 3 O -0.7154 0.0997 0.8840 O.2 1 LIG1 -0.2464 4 O -4.2271 -2.4466 -0.4389 O.2 1 LIG1 -0.2674 5 N -0.7924 -0.4525 -1.3767 N.ar 1 LIG1 -0.2737 6 N 3.4511 1.0776 0.2445 N.2 1 LIG1 0.0825 7 N -2.4513 -1.1792 0.1873 N.ar 1 LIG1 -0.2747 8 N 4.5170 0.4987 -0.0038 N.2 1 LIG1 -0.0144 9 N 5.4373 -0.0858 -0.3301 N.2 1 LIG1 -0.3282 10 C 2.4709 1.1389 -0.8425 C.3 1 LIG1 0.1617 11 C 0.4550 0.3259 -1.7451 C.3 1 LIG1 0.1420 12 C 1.7245 -0.1675 -1.0400 C.3 1 LIG1 0.0244 13 C 1.3238 2.1105 -0.5442 C.3 1 LIG1 0.1131 14 C 1.6698 3.5755 -0.8542 C.3 1 LIG1 0.0727 15 C -1.5275 -1.0878 -2.3689 C.ar 1 LIG1 0.0199 16 C -1.2755 -0.4714 -0.0490 C.ar 1 LIG1 0.3313 17 C -2.6772 -1.7728 -2.1394 C.ar 1 LIG1 0.0302 18 C -3.2043 -1.8525 -0.7752 C.ar 1 LIG1 0.2568 19 C -3.4526 -2.4621 -3.2502 C.3 1 LIG1 -0.0332 20 H 2.9434 1.4268 -1.7846 H 1 LIG1 0.0643 21 H 0.5499 0.2689 -2.8301 H 1 LIG1 0.0840 22 H 2.2605 -0.8861 -1.6605 H 1 LIG1 0.0332 23 H 1.4954 -0.6372 -0.0842 H 1 LIG1 0.0332 24 H 1.0137 1.9990 0.4960 H 1 LIG1 0.0643 25 H 2.6712 3.8088 -0.4912 H 1 LIG1 0.0584 26 H 1.6621 3.7658 -1.9279 H 1 LIG1 0.0584 27 H -1.1665 -1.0424 -3.3865 H 1 LIG1 0.0816 28 H -2.7926 -1.2000 1.1367 H 1 LIG1 0.1734 29 H 1.0070 5.3324 -0.3910 H 1 LIG1 0.2095 30 H -3.5332 -3.5314 -3.0513 H 1 LIG1 0.0280 31 H -4.4600 -2.0507 -3.3229 H 1 LIG1 0.0280 32 H -2.9700 -2.3380 -4.2199 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2064 1.5750 -1.0538 O.3 1 LIG1 -0.3486 2 O 1.8417 3.7869 -2.2130 O.3 1 LIG1 -0.3924 3 O -1.1102 0.0348 1.0871 O.2 1 LIG1 -0.2464 4 O -4.4881 -2.3972 -0.7179 O.2 1 LIG1 -0.2674 5 N -0.8956 -0.5162 -1.1623 N.ar 1 LIG1 -0.2737 6 N 3.2914 1.0849 0.8519 N.2 1 LIG1 0.0825 7 N -2.7763 -1.1884 0.1541 N.ar 1 LIG1 -0.2747 8 N 4.2140 0.6750 0.1328 N.2 1 LIG1 -0.0144 9 N 5.0600 0.4143 -0.5824 N.2 1 LIG1 -0.3282 10 C 1.8993 0.9727 0.3743 C.3 1 LIG1 0.1617 11 C 0.4127 0.2244 -1.3413 C.3 1 LIG1 0.1420 12 C 1.5430 -0.2807 -0.4285 C.3 1 LIG1 0.0244 13 C 1.3948 2.1363 -0.4999 C.3 1 LIG1 0.1131 14 C 2.3289 2.5902 -1.6447 C.3 1 LIG1 0.0727 15 C -1.5068 -1.1238 -2.2511 C.ar 1 LIG1 0.0199 16 C -1.5570 -0.5190 0.0852 C.ar 1 LIG1 0.3313 17 C -2.6987 -1.7709 -2.1857 C.ar 1 LIG1 0.0302 18 C -3.4105 -1.8359 -0.9070 C.ar 1 LIG1 0.2568 19 C -3.3367 -2.4311 -3.3970 C.3 1 LIG1 -0.0332 20 H 1.2605 0.9693 1.2572 H 1 LIG1 0.0643 21 H 0.6774 0.1257 -2.3949 H 1 LIG1 0.0840 22 H 2.3510 -0.6336 -1.0692 H 1 LIG1 0.0332 23 H 1.2264 -1.1105 0.2040 H 1 LIG1 0.0332 24 H 1.1455 2.9920 0.1292 H 1 LIG1 0.0643 25 H 3.3227 2.8185 -1.2615 H 1 LIG1 0.0584 26 H 2.4472 1.8262 -2.4128 H 1 LIG1 0.0584 27 H -1.0083 -1.0864 -3.2092 H 1 LIG1 0.0816 28 H -3.2459 -1.1990 1.0472 H 1 LIG1 0.1734 29 H 2.4379 4.0648 -2.8916 H 1 LIG1 0.2095 30 H -4.3104 -1.9857 -3.6044 H 1 LIG1 0.0280 31 H -2.7216 -2.3212 -4.2905 H 1 LIG1 0.0280 32 H -3.4793 -3.4975 -3.2184 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0287 1.8052 -0.6292 O.3 1 LIG1 -0.3486 2 O 2.0629 2.2231 1.5551 O.3 1 LIG1 -0.3924 3 O -0.3129 0.1997 -3.0811 O.2 1 LIG1 -0.2464 4 O -3.8823 -2.5626 -2.6124 O.2 1 LIG1 -0.2674 5 N -0.8914 -0.3780 -0.9039 N.ar 1 LIG1 -0.2737 6 N 3.5716 1.5935 -1.1382 N.2 1 LIG1 0.0825 7 N -2.0872 -1.1875 -2.8104 N.ar 1 LIG1 -0.2747 8 N 4.3524 0.8568 -1.7549 N.2 1 LIG1 -0.0144 9 N 5.0241 0.0848 -2.2527 N.2 1 LIG1 -0.3282 10 C 2.1406 1.3566 -1.3540 C.3 1 LIG1 0.1617 11 C 0.1872 0.4729 -0.2682 C.3 1 LIG1 0.1420 12 C 1.6145 0.0821 -0.7022 C.3 1 LIG1 0.0244 13 C 1.2304 2.4493 -0.7731 C.3 1 LIG1 0.1131 14 C 1.6437 3.1307 0.5546 C.3 1 LIG1 0.0727 15 C -1.8010 -1.0608 -0.1076 C.ar 1 LIG1 0.0199 16 C -1.0448 -0.4134 -2.3069 C.ar 1 LIG1 0.3313 17 C -2.8214 -1.8104 -0.5980 C.ar 1 LIG1 0.0302 18 C -3.0050 -1.9115 -2.0479 C.ar 1 LIG1 0.2568 19 C -3.7964 -2.5510 0.3026 C.3 1 LIG1 -0.0332 20 H 1.9335 1.3020 -2.4239 H 1 LIG1 0.0643 21 H 0.0588 0.3753 0.8106 H 1 LIG1 0.0840 22 H 1.6242 -0.7743 -1.3770 H 1 LIG1 0.0332 23 H 2.1862 -0.1826 0.1882 H 1 LIG1 0.0332 24 H 1.1048 3.2404 -1.5132 H 1 LIG1 0.0643 25 H 2.4724 3.8137 0.3661 H 1 LIG1 0.0584 26 H 0.8226 3.7359 0.9394 H 1 LIG1 0.0584 27 H -1.6939 -0.9991 0.9660 H 1 LIG1 0.0816 28 H -2.1930 -1.2214 -3.8133 H 1 LIG1 0.1734 29 H 2.3412 2.7167 2.3116 H 1 LIG1 0.2095 30 H -3.7654 -3.6218 0.0980 H 1 LIG1 0.0280 31 H -3.5648 -2.4055 1.3581 H 1 LIG1 0.0280 32 H -4.8145 -2.1992 0.1320 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0664 2.2256 0.0233 O.3 1 LIG1 -0.3486 2 O 2.5480 3.8859 0.3120 O.3 1 LIG1 -0.3924 3 O -1.7897 1.9675 -1.8045 O.2 1 LIG1 -0.2464 4 O -2.9614 -2.1359 -3.3113 O.2 1 LIG1 -0.2674 5 N -1.0689 0.1599 -0.5066 N.ar 1 LIG1 -0.2737 6 N 2.7398 -0.0758 -0.5578 N.2 1 LIG1 0.0825 7 N -2.3351 -0.1000 -2.5285 N.ar 1 LIG1 -0.2747 8 N 2.0919 -0.7927 -1.3353 N.2 1 LIG1 -0.0144 9 N 1.6034 -1.4506 -2.1250 N.2 1 LIG1 -0.3282 10 C 2.0203 0.9462 0.2232 C.3 1 LIG1 0.1617 11 C -0.3926 1.0213 0.5643 C.3 1 LIG1 0.1420 12 C 0.9061 0.3827 1.1105 C.3 1 LIG1 0.0244 13 C 1.3020 2.0002 -0.6416 C.3 1 LIG1 0.1131 14 C 2.0384 3.3301 -0.8835 C.3 1 LIG1 0.0727 15 C -1.2345 -1.2083 -0.3107 C.ar 1 LIG1 0.0199 16 C -1.7281 0.7547 -1.6122 C.ar 1 LIG1 0.3313 17 C -1.8455 -2.0401 -1.1924 C.ar 1 LIG1 0.0302 18 C -2.4179 -1.4869 -2.4194 C.ar 1 LIG1 0.2568 19 C -1.9957 -3.5314 -0.9401 C.3 1 LIG1 -0.0332 20 H 2.7358 1.4313 0.8867 H 1 LIG1 0.0643 21 H -1.1669 1.1764 1.3166 H 1 LIG1 0.0840 22 H 0.8982 -0.7016 1.1760 H 1 LIG1 0.0332 23 H 1.0435 0.7532 2.1270 H 1 LIG1 0.0332 24 H 1.0546 1.5862 -1.6197 H 1 LIG1 0.0643 25 H 2.8764 3.1654 -1.5612 H 1 LIG1 0.0584 26 H 1.3749 4.0489 -1.3651 H 1 LIG1 0.0584 27 H -0.8878 -1.6537 0.6076 H 1 LIG1 0.0816 28 H -2.7685 0.3242 -3.3351 H 1 LIG1 0.1734 29 H 2.9762 4.7029 0.1060 H 1 LIG1 0.2095 30 H -1.5286 -4.1014 -1.7441 H 1 LIG1 0.0280 31 H -1.5289 -3.8349 -0.0027 H 1 LIG1 0.0280 32 H -3.0502 -3.8056 -0.8937 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4950 1.1397 -2.1065 O.3 1 LIG1 -0.3486 2 O 1.1083 3.2503 -0.0204 O.3 1 LIG1 -0.3924 3 O -1.2211 1.3276 0.2452 O.2 1 LIG1 -0.2464 4 O -4.6902 -1.5722 -0.0999 O.2 1 LIG1 -0.2674 5 N -0.8791 -0.5284 -1.1158 N.ar 1 LIG1 -0.2737 6 N 3.5209 1.4328 -0.0845 N.2 1 LIG1 0.0825 7 N -2.9285 -0.1495 0.0578 N.ar 1 LIG1 -0.2747 8 N 4.3102 0.6877 0.5109 N.2 1 LIG1 -0.0144 9 N 4.9735 -0.0932 1.0064 N.2 1 LIG1 -0.3282 10 C 2.5976 0.7944 -1.0294 C.3 1 LIG1 0.1617 11 C 0.5214 -0.1278 -1.5279 C.3 1 LIG1 0.1420 12 C 1.5264 -0.0625 -0.3765 C.3 1 LIG1 0.0244 13 C 1.7601 1.7710 -1.8885 C.3 1 LIG1 0.1131 14 C 1.5305 3.2078 -1.3681 C.3 1 LIG1 0.0727 15 C -1.4626 -1.6650 -1.6598 C.ar 1 LIG1 0.0199 16 C -1.6384 0.2806 -0.2428 C.ar 1 LIG1 0.3313 17 C -2.7227 -2.0810 -1.3721 C.ar 1 LIG1 0.0302 18 C -3.5424 -1.2972 -0.4451 C.ar 1 LIG1 0.2568 19 C -3.3276 -3.3353 -1.9811 C.3 1 LIG1 -0.0332 20 H 3.1591 0.1572 -1.7166 H 1 LIG1 0.0643 21 H 0.8358 -0.8415 -2.2914 H 1 LIG1 0.0840 22 H 1.8678 -1.0588 -0.0947 H 1 LIG1 0.0332 23 H 1.1046 0.4344 0.4959 H 1 LIG1 0.0332 24 H 2.2393 1.8565 -2.8646 H 1 LIG1 0.0643 25 H 2.4584 3.7755 -1.4417 H 1 LIG1 0.0584 26 H 0.7976 3.7219 -1.9904 H 1 LIG1 0.0584 27 H -0.8833 -2.2618 -2.3498 H 1 LIG1 0.0816 28 H -3.4691 0.4241 0.6877 H 1 LIG1 0.1734 29 H 0.9662 4.1517 0.2243 H 1 LIG1 0.2095 30 H -4.2231 -3.0873 -2.5521 H 1 LIG1 0.0280 31 H -2.6309 -3.8371 -2.6532 H 1 LIG1 0.0280 32 H -3.6054 -4.0425 -1.1988 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE ZIDOVUDINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8487 0.9145 -1.7353 O.3 1 LIG1 -0.3486 2 O 1.0803 3.8617 -1.0573 O.3 1 LIG1 -0.3924 3 O -1.3446 1.4035 0.1651 O.2 1 LIG1 -0.2464 4 O -4.8071 -1.3405 -0.8699 O.2 1 LIG1 -0.2674 5 N -0.8018 -0.5728 -0.9341 N.ar 1 LIG1 -0.2737 6 N 3.1462 1.5568 1.0416 N.2 1 LIG1 0.0825 7 N -3.0507 0.0039 -0.3599 N.ar 1 LIG1 -0.2747 8 N 4.1525 0.9265 0.6854 N.2 1 LIG1 -0.0144 9 N 5.0036 0.2928 0.2737 N.2 1 LIG1 -0.3282 10 C 1.8899 1.3537 0.2997 C.3 1 LIG1 0.1617 11 C 0.6774 -0.2617 -1.0042 C.3 1 LIG1 0.1420 12 C 1.3348 -0.0670 0.3783 C.3 1 LIG1 0.0244 13 C 1.9862 1.5867 -1.2179 C.3 1 LIG1 0.1131 14 C 2.0375 3.0472 -1.7028 C.3 1 LIG1 0.0727 15 C -1.3032 -1.7203 -1.5333 C.ar 1 LIG1 0.0199 16 C -1.7003 0.3435 -0.3453 C.ar 1 LIG1 0.3313 17 C -2.6206 -2.0487 -1.5531 C.ar 1 LIG1 0.0302 18 C -3.5933 -1.1512 -0.9249 C.ar 1 LIG1 0.2568 19 C -3.1359 -3.3173 -2.2129 C.3 1 LIG1 -0.0332 20 H 1.1310 2.0171 0.7129 H 1 LIG1 0.0643 21 H 1.1405 -1.0837 -1.5517 H 1 LIG1 0.0840 22 H 2.1168 -0.8186 0.4905 H 1 LIG1 0.0332 23 H 0.6258 -0.1963 1.1964 H 1 LIG1 0.0332 24 H 2.8519 1.0625 -1.6265 H 1 LIG1 0.0643 25 H 3.0228 3.4649 -1.4943 H 1 LIG1 0.0584 26 H 1.8921 3.0966 -2.7822 H 1 LIG1 0.0584 27 H -0.6093 -2.3976 -2.0103 H 1 LIG1 0.0816 28 H -3.6932 0.6534 0.0684 H 1 LIG1 0.1734 29 H 1.1514 4.7403 -1.3978 H 1 LIG1 0.2095 30 H -3.6526 -3.9426 -1.4840 H 1 LIG1 0.0280 31 H -3.8365 -3.0730 -3.0121 H 1 LIG1 0.0280 32 H -2.3273 -3.9070 -2.6457 H 1 LIG1 0.0280 @BOND 1 1 11 1 2 1 13 1 3 2 14 1 4 2 29 1 5 3 16 2 6 4 18 2 7 5 15 ar 8 5 16 ar 9 5 11 1 10 6 8 2 11 6 10 1 12 7 16 ar 13 7 18 ar 14 7 28 1 15 8 9 2 16 10 12 1 17 10 13 1 18 10 20 1 19 11 12 1 20 11 21 1 21 12 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 14 25 1 26 14 26 1 27 15 17 ar 28 15 27 1 29 17 18 ar 30 17 19 1 31 19 30 1 32 19 31 1 33 19 32 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1612 3.0403 1.8421 N.am 1 UNK1 -0.2821 2 C -0.1728 4.1651 2.6135 C.2 1 UNK1 0.2333 3 C -1.2144 2.8374 0.8194 C.3 1 UNK1 0.1271 4 C 0.8343 1.9501 1.9704 C.3 1 UNK1 0.0409 5 C -0.5267 2.6089 -0.5414 C.3 1 UNK1 0.0017 6 N 0.9850 3.2564 4.6570 N.3 1 UNK1 -0.2937 7 C -2.1901 1.6995 1.1840 C.2 1 UNK1 0.3258 8 C 0.8643 4.4108 3.7355 C.3 1 UNK1 0.0827 9 C 1.9069 4.5162 6.7261 C.2 0 UNK0 0.3243 10 C 1.1309 1.1664 0.6957 C.ar 1 UNK1 -0.0268 11 C 0.4767 1.4756 -0.5168 C.ar 1 UNK1 -0.0404 12 C 1.9215 3.2683 5.8077 C.3 0 UNK0 0.1067 13 O -1.0178 5.0475 2.4525 O.2 1 UNK1 -0.2739 14 O -2.2208 1.2119 2.3130 O.2 1 UNK1 -0.2489 15 O 1.7253 5.6765 6.3565 O.2 0 UNK0 -0.2491 16 C 3.3639 2.9051 5.3634 C.3 0 UNK0 -0.0232 17 O -3.0613 1.2748 0.2251 O.3 1 UNK1 -0.4793 18 O 2.1511 4.1562 7.9988 O.3 0 UNK0 -0.4638 19 C 4.2804 2.3156 6.4563 C.3 0 UNK0 -0.0258 20 C 3.7658 1.0128 7.0451 C.ar 0 UNK0 -0.0473 21 C 2.1935 4.9388 3.1512 C.3 1 UNK1 -0.0411 22 C 0.7602 0.7391 -1.6850 C.ar 1 UNK1 -0.0582 23 C 2.0680 0.1129 0.7307 C.ar 1 UNK1 -0.0568 24 C 2.2028 5.1432 9.0153 C.3 0 UNK0 0.0897 25 C 3.7297 -0.1550 6.2540 C.ar 0 UNK0 -0.0586 26 C 3.3203 0.9619 8.3831 C.ar 0 UNK0 -0.0586 27 C 2.5852 4.4813 10.3413 C.3 0 UNK0 -0.0306 28 C 2.3507 -0.6241 -0.4359 C.ar 1 UNK1 -0.0614 29 C 1.6973 -0.3111 -1.6434 C.ar 1 UNK1 -0.0615 30 C 2.8373 -0.2457 8.9235 C.ar 0 UNK0 -0.0615 31 C 3.2469 -1.3626 6.7948 C.ar 0 UNK0 -0.0615 32 C 2.8001 -1.4081 8.1295 C.ar 0 UNK0 -0.0617 33 H -1.8399 3.7225 0.7042 H 1 UNK1 0.0620 34 H 1.7969 2.3220 2.3085 H 1 UNK1 0.0514 35 H 0.4900 1.2483 2.7309 H 1 UNK1 0.0514 36 H -1.2664 2.4271 -1.3222 H 1 UNK1 0.0337 37 H 0.0028 3.5156 -0.8362 H 1 UNK1 0.0337 38 H 0.0663 2.9722 4.9674 H 1 UNK1 0.1234 39 H 0.4331 5.2305 4.3092 H 1 UNK1 0.0554 40 H 1.5786 2.4315 6.4167 H 0 UNK0 0.0576 41 H 3.3152 2.1915 4.5395 H 0 UNK0 0.0289 42 H 3.8618 3.7846 4.9578 H 0 UNK0 0.0289 43 H -3.6277 0.5875 0.5401 H 1 UNK1 0.2951 44 H 5.2657 2.1235 6.0302 H 0 UNK0 0.0314 45 H 4.4431 3.0431 7.2518 H 0 UNK0 0.0314 46 H 2.7666 5.4809 3.9020 H 1 UNK1 0.0249 47 H 2.8330 4.1516 2.7569 H 1 UNK1 0.0249 48 H 2.0139 5.6459 2.3402 H 1 UNK1 0.0249 49 H 0.2615 0.9765 -2.6133 H 1 UNK1 0.0620 50 H 2.5719 -0.1325 1.6541 H 1 UNK1 0.0621 51 H 2.9359 5.9083 8.7559 H 0 UNK0 0.0694 52 H 1.2317 5.6321 9.1041 H 0 UNK0 0.0694 53 H 4.0700 -0.1269 5.2291 H 0 UNK0 0.0620 54 H 3.3440 1.8482 8.9993 H 0 UNK0 0.0620 55 H 2.6205 5.2165 11.1452 H 0 UNK0 0.0262 56 H 1.8621 3.7145 10.6202 H 0 UNK0 0.0262 57 H 3.5666 4.0111 10.2757 H 0 UNK0 0.0262 58 H 3.0691 -1.4300 -0.4041 H 1 UNK1 0.0618 59 H 1.9149 -0.8765 -2.5376 H 1 UNK1 0.0618 60 H 2.4953 -0.2798 9.9474 H 0 UNK0 0.0618 61 H 3.2192 -2.2539 6.1855 H 0 UNK0 0.0618 62 H 2.4296 -2.3340 8.5441 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1125 3.2078 1.7165 N.am 1 UNK1 -0.2821 2 C 0.8047 4.0644 2.2635 C.2 1 UNK1 0.2333 3 C -0.8518 3.4307 0.4501 C.3 1 UNK1 0.1271 4 C -0.2562 1.7969 2.1118 C.3 1 UNK1 0.0409 5 C 0.0134 2.7899 -0.6561 C.3 1 UNK1 0.0017 6 N 0.6064 3.3943 4.6748 N.3 1 UNK1 -0.2937 7 C -1.2673 4.8767 0.1104 C.2 1 UNK1 0.3258 8 C 1.5452 3.7430 3.5826 C.3 1 UNK1 0.0827 9 C 1.9694 4.4843 6.5613 C.2 0 UNK0 0.3243 10 C 0.2250 0.8644 1.0006 C.ar 1 UNK1 -0.0268 11 C 0.3509 1.3390 -0.3317 C.ar 1 UNK1 -0.0404 12 C 1.0951 3.3078 6.0710 C.3 0 UNK0 0.1067 13 O 1.1022 5.1350 1.7331 O.2 1 UNK1 -0.2739 14 O -0.8722 5.4439 -0.9068 O.2 1 UNK1 -0.2489 15 O 1.5304 5.4178 7.2333 O.2 0 UNK0 -0.2491 16 C 1.7170 1.9243 6.3875 C.3 0 UNK0 -0.0232 17 O -2.1005 5.5103 0.9836 O.3 1 UNK1 -0.4793 18 O 3.2526 4.3481 6.1704 O.3 0 UNK0 -0.4638 19 C 1.8853 1.6407 7.8918 C.3 0 UNK0 -0.0258 20 C 2.4752 0.2676 8.1486 C.ar 0 UNK0 -0.0473 21 C 2.6857 2.7252 3.3494 C.3 1 UNK1 -0.0411 22 C 0.7934 0.4692 -1.3489 C.ar 1 UNK1 -0.0582 23 C 0.5337 -0.4796 1.2948 C.ar 1 UNK1 -0.0568 24 C 4.2338 5.2994 6.5563 C.3 0 UNK0 0.0897 25 C 3.8750 0.0963 8.1874 C.ar 0 UNK0 -0.0586 26 C 1.6291 -0.8444 8.3430 C.ar 0 UNK0 -0.0586 27 C 4.8159 4.9453 7.9309 C.3 0 UNK0 -0.0306 28 C 0.9738 -1.3443 0.2740 C.ar 1 UNK1 -0.0614 29 C 1.1046 -0.8704 -1.0457 C.ar 1 UNK1 -0.0615 30 C 2.1800 -2.1195 8.5772 C.ar 0 UNK0 -0.0615 31 C 4.4252 -1.1790 8.4215 C.ar 0 UNK0 -0.0615 32 C 3.5779 -2.2870 8.6169 C.ar 0 UNK0 -0.0617 33 H -1.7924 2.8804 0.5043 H 1 UNK1 0.0620 34 H 0.2404 1.5203 3.0351 H 1 UNK1 0.0514 35 H -1.3120 1.5922 2.2940 H 1 UNK1 0.0514 36 H -0.5088 2.8236 -1.6135 H 1 UNK1 0.0337 37 H 0.9481 3.3386 -0.7837 H 1 UNK1 0.0337 38 H -0.1940 4.0103 4.6391 H 1 UNK1 0.1234 39 H 2.0226 4.6863 3.8496 H 1 UNK1 0.0554 40 H 0.1874 3.3417 6.6749 H 0 UNK0 0.0576 41 H 1.0801 1.1479 5.9609 H 0 UNK0 0.0289 42 H 2.6852 1.8103 5.9030 H 0 UNK0 0.0289 43 H -2.2994 6.3911 0.7061 H 1 UNK1 0.2951 44 H 2.5333 2.3855 8.3552 H 0 UNK0 0.0314 45 H 0.9220 1.7162 8.3977 H 0 UNK0 0.0314 46 H 2.3600 1.6899 3.4361 H 1 UNK1 0.0249 47 H 3.1303 2.8437 2.3603 H 1 UNK1 0.0249 48 H 3.4961 2.8688 4.0619 H 1 UNK1 0.0249 49 H 0.8950 0.8270 -2.3630 H 1 UNK1 0.0620 50 H 0.4358 -0.8504 2.3047 H 1 UNK1 0.0621 51 H 5.0288 5.2873 5.8106 H 0 UNK0 0.0694 52 H 3.8222 6.3097 6.5568 H 0 UNK0 0.0694 53 H 4.5297 0.9423 8.0356 H 0 UNK0 0.0620 54 H 0.5561 -0.7229 8.3114 H 0 UNK0 0.0620 55 H 5.5990 5.6494 8.2120 H 0 UNK0 0.0262 56 H 4.0498 4.9738 8.7061 H 0 UNK0 0.0262 57 H 5.2510 3.9456 7.9257 H 0 UNK0 0.0262 58 H 1.2115 -2.3725 0.5037 H 1 UNK1 0.0618 59 H 1.4430 -1.5354 -1.8266 H 1 UNK1 0.0618 60 H 1.5301 -2.9692 8.7258 H 0 UNK0 0.0618 61 H 5.4972 -1.3074 8.4505 H 0 UNK0 0.0618 62 H 4.0000 -3.2649 8.7962 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3618 2.8525 1.9703 N.am 1 UNK1 -0.2821 2 C -0.5011 3.7666 2.9719 C.2 1 UNK1 0.2333 3 C -1.0100 3.0960 0.6597 C.3 1 UNK1 0.1271 4 C 0.3469 1.5596 2.1203 C.3 1 UNK1 0.0409 5 C 0.0568 2.9481 -0.4434 C.3 1 UNK1 0.0017 6 N 1.5977 3.5880 4.3269 N.3 1 UNK1 -0.2937 7 C -2.2258 2.1780 0.4159 C.2 1 UNK1 0.3258 8 C 0.1198 3.5527 4.3710 C.3 1 UNK1 0.0827 9 C 1.9598 4.5539 6.6383 C.2 0 UNK0 0.3243 10 C 0.9177 0.9576 0.8399 C.ar 1 UNK1 -0.0268 11 C 0.7788 1.6190 -0.3994 C.ar 1 UNK1 -0.0404 12 C 2.2970 3.4442 5.6197 C.3 0 UNK0 0.1067 13 O -1.1341 4.8113 2.8100 O.2 1 UNK1 -0.2739 14 O -2.7071 1.4890 1.3142 O.2 1 UNK1 -0.2489 15 O 1.7003 5.7184 6.3298 O.2 0 UNK0 -0.2491 16 C 3.8215 3.3872 5.3586 C.3 0 UNK0 -0.0232 17 O -2.7885 2.1831 -0.8260 O.3 1 UNK1 -0.4793 18 O 2.0060 4.0795 7.8946 O.3 0 UNK0 -0.4638 19 C 4.6890 2.8811 6.5305 C.3 0 UNK0 -0.0258 20 C 4.3490 1.4651 6.9656 C.ar 0 UNK0 -0.0473 21 C -0.4638 2.3215 5.1005 C.3 1 UNK1 -0.0411 22 C 1.3098 1.0477 -1.5738 C.ar 1 UNK1 -0.0582 23 C 1.5901 -0.2810 0.8945 C.ar 1 UNK1 -0.0568 24 C 1.7213 4.9438 8.9818 C.3 0 UNK0 0.0897 25 C 4.6062 0.3788 6.1023 C.ar 0 UNK0 -0.0586 26 C 3.7725 1.2265 8.2312 C.ar 0 UNK0 -0.0586 27 C 1.9038 4.1830 10.2972 C.3 0 UNK0 -0.0306 28 C 2.1200 -0.8532 -0.2784 C.ar 1 UNK1 -0.0614 29 C 1.9800 -0.1892 -1.5123 C.ar 1 UNK1 -0.0615 30 C 3.4489 -0.0857 8.6271 C.ar 0 UNK0 -0.0615 31 C 4.2829 -0.9336 6.4984 C.ar 0 UNK0 -0.0615 32 C 3.7033 -1.1661 7.7606 C.ar 0 UNK0 -0.0617 33 H -1.3940 4.1133 0.5834 H 1 UNK1 0.0620 34 H 1.1927 1.6352 2.7983 H 1 UNK1 0.0514 35 H -0.3409 0.8347 2.5566 H 1 UNK1 0.0514 36 H -0.3857 3.0926 -1.4300 H 1 UNK1 0.0337 37 H 0.8033 3.7354 -0.3324 H 1 UNK1 0.0337 38 H 1.9208 4.4133 3.8415 H 1 UNK1 0.1234 39 H -0.2101 4.4177 4.9479 H 1 UNK1 0.0554 40 H 2.0029 2.4833 6.0420 H 0 UNK0 0.0576 41 H 4.1753 4.3752 5.0593 H 0 UNK0 0.0289 42 H 4.0089 2.7426 4.4985 H 0 UNK0 0.0289 43 H -3.5324 1.6034 -0.8803 H 1 UNK1 0.2951 44 H 5.7380 2.8980 6.2330 H 0 UNK0 0.0314 45 H 4.6143 3.5584 7.3816 H 0 UNK0 0.0314 46 H 0.0492 1.3971 4.8381 H 1 UNK1 0.0249 47 H -0.3804 2.4361 6.1816 H 1 UNK1 0.0249 48 H -1.5240 2.1898 4.8799 H 1 UNK1 0.0249 49 H 1.2052 1.5546 -2.5219 H 1 UNK1 0.0620 50 H 1.7005 -0.7956 1.8379 H 1 UNK1 0.0621 51 H 2.3866 5.8081 8.9554 H 0 UNK0 0.0694 52 H 0.6979 5.3123 8.9001 H 0 UNK0 0.0694 53 H 5.0494 0.5497 5.1322 H 0 UNK0 0.0620 54 H 3.5732 2.0482 8.9023 H 0 UNK0 0.0620 55 H 1.6673 4.8207 11.1490 H 0 UNK0 0.0262 56 H 1.2509 3.3109 10.3403 H 0 UNK0 0.0262 57 H 2.9323 3.8409 10.4132 H 0 UNK0 0.0262 58 H 2.6339 -1.8019 -0.2313 H 1 UNK1 0.0618 59 H 2.3869 -0.6282 -2.4113 H 1 UNK1 0.0618 60 H 3.0053 -0.2630 9.5958 H 0 UNK0 0.0618 61 H 4.4794 -1.7618 5.8336 H 0 UNK0 0.0618 62 H 3.4551 -2.1724 8.0642 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8819 2.6444 1.9708 N.am 1 UNK1 -0.2821 2 C -0.8295 3.7225 2.8142 C.2 1 UNK1 0.2333 3 C -1.3979 2.6418 0.5777 C.3 1 UNK1 0.1271 4 C -0.2312 1.3490 2.2402 C.3 1 UNK1 0.0409 5 C -0.1594 2.7869 -0.3314 C.3 1 UNK1 0.0017 6 N 1.2014 3.2828 4.2211 N.3 1 UNK1 -0.2937 7 C -2.4958 3.6535 0.1925 C.2 1 UNK1 0.3258 8 C -0.2361 3.6230 4.2380 C.3 1 UNK1 0.0827 9 C 3.2301 4.0523 5.4099 C.2 0 UNK0 0.3243 10 C 0.8628 1.0466 1.2179 C.ar 1 UNK1 -0.0268 11 C 0.8942 1.7316 -0.0237 C.ar 1 UNK1 -0.0404 12 C 1.8690 3.3436 5.5322 C.3 0 UNK0 0.1067 13 O -1.2415 4.8366 2.4932 O.2 1 UNK1 -0.2739 14 O -3.6774 3.3911 0.4036 O.2 1 UNK1 -0.2489 15 O 3.8804 4.1245 4.3654 O.2 0 UNK0 -0.2491 16 C 2.0477 1.9102 6.0919 C.3 0 UNK0 -0.0232 17 O -2.1335 4.8446 -0.3667 O.3 1 UNK1 -0.4793 18 O 3.6054 4.5732 6.5952 O.3 0 UNK0 -0.4638 19 C 2.4535 1.8339 7.5751 C.3 0 UNK0 -0.0258 20 C 2.4652 0.4068 8.0879 C.ar 0 UNK0 -0.0473 21 C -1.1102 2.7479 5.1661 C.3 1 UNK1 -0.0411 22 C 1.9052 1.4415 -0.9622 C.ar 1 UNK1 -0.0582 23 C 1.8404 0.0709 1.5017 C.ar 1 UNK1 -0.0568 24 C 4.8520 5.2414 6.7304 C.3 0 UNK0 0.0897 25 C 3.6408 -0.3682 7.9988 C.ar 0 UNK0 -0.0586 26 C 1.2991 -0.1543 8.6498 C.ar 0 UNK0 -0.0586 27 C 5.9760 4.2392 7.0244 C.3 0 UNK0 -0.0306 28 C 2.8477 -0.2162 0.5603 C.ar 1 UNK1 -0.0614 29 C 2.8805 0.4686 -0.6699 C.ar 1 UNK1 -0.0615 30 C 1.3095 -1.4814 9.1218 C.ar 0 UNK0 -0.0615 31 C 3.6505 -1.6952 8.4711 C.ar 0 UNK0 -0.0615 32 C 2.4851 -2.2519 9.0330 C.ar 0 UNK0 -0.0617 33 H -1.8412 1.6630 0.3866 H 1 UNK1 0.0620 34 H 0.1946 1.2356 3.2308 H 1 UNK1 0.0514 35 H -0.9846 0.5632 2.1721 H 1 UNK1 0.0514 36 H -0.4476 2.7048 -1.3805 H 1 UNK1 0.0337 37 H 0.3027 3.7672 -0.2036 H 1 UNK1 0.0337 38 H 1.6952 3.8647 3.5575 H 1 UNK1 0.1234 39 H -0.3019 4.6346 4.6439 H 1 UNK1 0.0554 40 H 1.2548 3.9251 6.2219 H 0 UNK0 0.0576 41 H 1.1128 1.3628 5.9765 H 0 UNK0 0.0289 42 H 2.7750 1.3650 5.4877 H 0 UNK0 0.0289 43 H -2.8802 5.3956 -0.5426 H 1 UNK1 0.2951 44 H 3.4441 2.2607 7.7301 H 0 UNK0 0.0314 45 H 1.7647 2.4232 8.1818 H 0 UNK0 0.0314 46 H -1.0351 1.6832 4.9537 H 1 UNK1 0.0249 47 H -0.8450 2.8887 6.2137 H 1 UNK1 0.0249 48 H -2.1627 3.0192 5.0750 H 1 UNK1 0.0249 49 H 1.9356 1.9643 -1.9070 H 1 UNK1 0.0620 50 H 1.8216 -0.4585 2.4432 H 1 UNK1 0.0621 51 H 5.0797 5.8292 5.8399 H 0 UNK0 0.0694 52 H 4.7701 5.9477 7.5566 H 0 UNK0 0.0694 53 H 4.5371 0.0525 7.5666 H 0 UNK0 0.0620 54 H 0.3936 0.4309 8.7183 H 0 UNK0 0.0620 55 H 6.9260 4.7545 7.1649 H 0 UNK0 0.0262 56 H 5.7668 3.6713 7.9313 H 0 UNK0 0.0262 57 H 6.1009 3.5302 6.2056 H 0 UNK0 0.0262 58 H 3.5962 -0.9626 0.7822 H 1 UNK1 0.0618 59 H 3.6544 0.2473 -1.3901 H 1 UNK1 0.0618 60 H 0.4153 -1.9084 9.5515 H 0 UNK0 0.0618 61 H 4.5518 -2.2862 8.4017 H 0 UNK0 0.0618 62 H 2.4927 -3.2695 9.3948 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9243 2.3872 1.2136 N.am 1 UNK1 -0.2821 2 C 3.1549 2.5630 1.7746 C.2 1 UNK1 0.2333 3 C 1.7363 2.6192 -0.2378 C.3 1 UNK1 0.1271 4 C 0.7098 1.9946 1.9664 C.3 1 UNK1 0.0409 5 C 1.1503 1.3350 -0.8576 C.3 1 UNK1 0.0017 6 N 2.4391 3.1333 4.1265 N.3 1 UNK1 -0.2937 7 C 0.8784 3.8654 -0.5384 C.2 1 UNK1 0.3258 8 C 3.4072 2.3934 3.2910 C.3 1 UNK1 0.0827 9 C 2.5821 4.5771 6.1318 C.2 0 UNK0 0.3243 10 C -0.3256 1.1931 1.1830 C.ar 1 UNK1 -0.0268 11 C -0.1220 0.8753 -0.1779 C.ar 1 UNK1 -0.0404 12 C 2.7560 3.1560 5.5649 C.3 0 UNK0 0.1067 13 O 4.1355 2.8696 1.0946 O.2 1 UNK1 -0.2739 14 O 0.6244 4.6990 0.3298 O.2 1 UNK1 -0.2489 15 O 1.8804 5.4481 5.6138 O.2 0 UNK0 -0.2491 16 C 1.8482 2.1487 6.3141 C.3 0 UNK0 -0.0232 17 O 0.4437 4.0475 -1.8178 O.3 1 UNK1 -0.4793 18 O 3.3000 4.7333 7.2573 O.3 0 UNK0 -0.4638 19 C 2.2803 1.8277 7.7566 C.3 0 UNK0 -0.0258 20 C 1.4486 0.7147 8.3645 C.ar 0 UNK0 -0.0473 21 C 3.5792 0.9042 3.6672 C.3 1 UNK1 -0.0411 22 C -1.0908 0.1370 -0.8877 C.ar 1 UNK1 -0.0582 23 C -1.5072 0.7694 1.8259 C.ar 1 UNK1 -0.0568 24 C 3.2665 5.9706 7.9482 C.3 0 UNK0 0.0897 25 C 1.8539 -0.6295 8.2259 C.ar 0 UNK0 -0.0586 26 C 0.2623 1.0183 9.0652 C.ar 0 UNK0 -0.0586 27 C 4.1005 5.8550 9.2262 C.3 0 UNK0 -0.0306 28 C -2.4761 0.0329 1.1168 C.ar 1 UNK1 -0.0614 29 C -2.2680 -0.2835 -0.2395 C.ar 1 UNK1 -0.0615 30 C -0.5123 -0.0161 9.6260 C.ar 0 UNK0 -0.0615 31 C 1.0789 -1.6634 8.7868 C.ar 0 UNK0 -0.0615 32 C -0.1040 -1.3569 9.4872 C.ar 0 UNK0 -0.0617 33 H 2.6849 2.8004 -0.7430 H 1 UNK1 0.0620 34 H 0.9500 1.3845 2.8323 H 1 UNK1 0.0514 35 H 0.2281 2.8952 2.3489 H 1 UNK1 0.0514 36 H 0.9683 1.4693 -1.9247 H 1 UNK1 0.0337 37 H 1.8802 0.5286 -0.7777 H 1 UNK1 0.0337 38 H 2.3293 4.0797 3.7867 H 1 UNK1 0.1234 39 H 4.3782 2.8616 3.4647 H 1 UNK1 0.0554 40 H 3.7998 2.8713 5.7076 H 0 UNK0 0.0576 41 H 0.8170 2.5061 6.3137 H 0 UNK0 0.0289 42 H 1.8256 1.2106 5.7601 H 0 UNK0 0.0289 43 H -0.0607 4.8408 -1.9113 H 1 UNK1 0.2951 44 H 3.3309 1.5350 7.7756 H 0 UNK0 0.0314 45 H 2.1936 2.7076 8.3939 H 0 UNK0 0.0314 46 H 4.0194 0.7905 4.6576 H 1 UNK1 0.0249 47 H 2.6425 0.3502 3.6636 H 1 UNK1 0.0249 48 H 4.2523 0.4022 2.9710 H 1 UNK1 0.0249 49 H -0.9345 -0.1081 -1.9281 H 1 UNK1 0.0620 50 H -1.6732 1.0095 2.8660 H 1 UNK1 0.0621 51 H 3.6621 6.7618 7.3098 H 0 UNK0 0.0694 52 H 2.2366 6.2302 8.1971 H 0 UNK0 0.0694 53 H 2.7588 -0.8711 7.6875 H 0 UNK0 0.0620 54 H -0.0574 2.0445 9.1729 H 0 UNK0 0.0620 55 H 4.0923 6.7935 9.7806 H 0 UNK0 0.0262 56 H 3.7083 5.0762 9.8808 H 0 UNK0 0.0262 57 H 5.1381 5.6111 8.9968 H 0 UNK0 0.0262 58 H -3.3792 -0.2893 1.6137 H 1 UNK1 0.0618 59 H -3.0111 -0.8487 -0.7826 H 1 UNK1 0.0618 60 H -1.4200 0.2192 10.1619 H 0 UNK0 0.0618 61 H 1.3915 -2.6915 8.6791 H 0 UNK0 0.0618 62 H -0.6982 -2.1498 9.9170 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.3211 2.8371 1.2578 N.am 1 UNK1 -0.2821 2 C 2.6234 2.6051 1.6119 C.2 1 UNK1 0.2333 3 C 0.8361 3.2309 -0.0894 C.3 1 UNK1 0.1271 4 C 0.1626 2.5042 2.1071 C.3 1 UNK1 0.0409 5 C 0.3850 1.9254 -0.7759 C.3 1 UNK1 0.0017 6 N 2.4943 3.1497 4.0655 N.3 1 UNK1 -0.2937 7 C 1.7738 4.0503 -0.9989 C.2 1 UNK1 0.3258 8 C 3.0274 2.2154 3.0522 C.3 1 UNK1 0.0827 9 C 3.3702 4.2608 6.0968 C.2 0 UNK0 0.3243 10 C -0.7252 1.4414 1.4613 C.ar 1 UNK1 -0.0268 11 C -0.6239 1.1653 0.0736 C.ar 1 UNK1 -0.0404 12 C 2.9910 2.9240 5.4340 C.3 0 UNK0 0.1067 13 O 3.5514 2.6802 0.8072 O.2 1 UNK1 -0.2739 14 O 1.8398 5.2710 -0.8759 O.2 1 UNK1 -0.2489 15 O 2.9066 5.3532 5.7640 O.2 0 UNK0 -0.2491 16 C 1.9108 2.1886 6.2662 C.3 0 UNK0 -0.0232 17 O 2.5368 3.3987 -1.9238 O.3 1 UNK1 -0.4793 18 O 4.2684 4.0669 7.0830 O.3 0 UNK0 -0.4638 19 C 2.4012 1.6095 7.6058 C.3 0 UNK0 -0.0258 20 C 1.3317 0.7817 8.2920 C.ar 0 UNK0 -0.0473 21 C 2.7571 0.7183 3.3308 C.3 1 UNK1 -0.0411 22 C -1.4510 0.1852 -0.5117 C.ar 1 UNK1 -0.0582 23 C -1.6635 0.7389 2.2453 C.ar 1 UNK1 -0.0568 24 C 4.7341 5.1592 7.8633 C.3 0 UNK0 0.0897 25 C 1.2203 -0.5982 8.0199 C.ar 0 UNK0 -0.0586 26 C 0.4391 1.3894 9.1999 C.ar 0 UNK0 -0.0586 27 C 3.7828 5.4332 9.0355 C.3 0 UNK0 -0.0306 28 C -2.4888 -0.2381 1.6556 C.ar 1 UNK1 -0.0614 29 C -2.3821 -0.5155 0.2790 C.ar 1 UNK1 -0.0615 30 C -0.5570 0.6212 9.8336 C.ar 0 UNK0 -0.0615 31 C 0.2239 -1.3658 8.6539 C.ar 0 UNK0 -0.0615 32 C -0.6646 -0.7564 9.5611 C.ar 0 UNK0 -0.0617 33 H -0.0446 3.8616 0.0438 H 1 UNK1 0.0620 34 H 0.4018 2.1711 3.1108 H 1 UNK1 0.0514 35 H -0.4339 3.4067 2.2469 H 1 UNK1 0.0514 36 H -0.0614 2.1424 -1.7476 H 1 UNK1 0.0337 37 H 1.2365 1.2669 -0.9559 H 1 UNK1 0.0337 38 H 2.6724 4.1068 3.7917 H 1 UNK1 0.1234 39 H 4.1130 2.3299 3.0796 H 1 UNK1 0.0554 40 H 3.8923 2.3100 5.3925 H 0 UNK0 0.0576 41 H 1.0650 2.8544 6.4463 H 0 UNK0 0.0289 42 H 1.5059 1.3653 5.6787 H 0 UNK0 0.0289 43 H 3.0880 3.9916 -2.4103 H 1 UNK1 0.2951 44 H 3.2816 0.9864 7.4437 H 0 UNK0 0.0314 45 H 2.7067 2.4048 8.2853 H 0 UNK0 0.0314 46 H 1.7012 0.4849 3.4539 H 1 UNK1 0.0249 47 H 3.1272 0.0995 2.5124 H 1 UNK1 0.0249 48 H 3.2712 0.3794 4.2299 H 1 UNK1 0.0249 49 H -1.3737 -0.0311 -1.5672 H 1 UNK1 0.0620 50 H -1.7516 0.9465 3.3018 H 1 UNK1 0.0621 51 H 5.7212 4.9037 8.2490 H 0 UNK0 0.0694 52 H 4.8613 6.0525 7.2500 H 0 UNK0 0.0694 53 H 1.8972 -1.0706 7.3230 H 0 UNK0 0.0620 54 H 0.5151 2.4461 9.4111 H 0 UNK0 0.0620 55 H 4.1587 6.2467 9.6559 H 0 UNK0 0.0262 56 H 2.7899 5.7152 8.6843 H 0 UNK0 0.0262 57 H 3.6773 4.5518 9.6684 H 0 UNK0 0.0262 58 H -3.2047 -0.7754 2.2601 H 1 UNK1 0.0618 59 H -3.0155 -1.2656 -0.1709 H 1 UNK1 0.0618 60 H -1.2390 1.0890 10.5283 H 0 UNK0 0.0618 61 H 0.1407 -2.4219 8.4437 H 0 UNK0 0.0618 62 H -1.4287 -1.3452 10.0469 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.2171 3.2257 1.6964 N.am 1 UNK1 -0.2821 2 C 1.8394 4.1353 2.4986 C.2 1 UNK1 0.2333 3 C 1.2310 3.4126 0.2261 C.3 1 UNK1 0.1271 4 C 0.4447 2.0656 2.2001 C.3 1 UNK1 0.0409 5 C 1.7543 2.1150 -0.4214 C.3 1 UNK1 0.0017 6 N 2.6092 2.8416 4.4965 N.3 1 UNK1 -0.2937 7 C -0.1443 3.8285 -0.3359 C.2 1 UNK1 0.3258 8 C 1.8285 4.0150 4.0396 C.3 1 UNK1 0.0827 9 C 3.1561 3.9200 6.7539 C.2 0 UNK0 0.3243 10 C 0.3498 0.8681 1.2595 C.ar 1 UNK1 -0.0268 11 C 0.9748 0.8861 -0.0062 C.ar 1 UNK1 -0.0404 12 C 2.8279 2.6419 5.9490 C.3 0 UNK0 0.1067 13 O 2.4424 5.1031 2.0315 O.2 1 UNK1 -0.2739 14 O -1.0652 4.1787 0.4008 O.2 1 UNK1 -0.2489 15 O 2.4587 4.3808 7.6593 O.2 0 UNK0 -0.2491 16 C 1.6762 1.8186 6.5779 C.3 0 UNK0 -0.0232 17 O -0.3014 3.8415 -1.6902 O.3 1 UNK1 -0.4793 18 O 4.3048 4.4620 6.3124 O.3 0 UNK0 -0.4638 19 C 2.0495 1.1285 7.9029 C.3 0 UNK0 -0.0258 20 C 0.8996 0.3130 8.4622 C.ar 0 UNK0 -0.0473 21 C 0.4036 4.1196 4.6264 C.3 1 UNK1 -0.0411 22 C 0.8747 -0.2278 -0.8646 C.ar 1 UNK1 -0.0582 23 C -0.3782 -0.2721 1.6583 C.ar 1 UNK1 -0.0568 24 C 4.7847 5.6624 6.8939 C.3 0 UNK0 0.0897 25 C 0.7696 -1.0521 8.1305 C.ar 0 UNK0 -0.0586 26 C -0.0496 0.9193 9.3117 C.ar 0 UNK0 -0.0586 27 C 6.0590 6.0996 6.1678 C.3 0 UNK0 -0.0306 28 C -0.4798 -1.3850 0.8008 C.ar 1 UNK1 -0.0614 29 C 0.1465 -1.3631 -0.4602 C.ar 1 UNK1 -0.0615 30 C -1.1207 0.1644 9.8283 C.ar 0 UNK0 -0.0615 31 C -0.3018 -1.8065 8.6475 C.ar 0 UNK0 -0.0615 32 C -1.2468 -1.1986 9.4967 C.ar 0 UNK0 -0.0617 33 H 1.9173 4.2051 -0.0725 H 1 UNK1 0.0620 34 H 0.8599 1.6686 3.1225 H 1 UNK1 0.0514 35 H -0.5689 2.3956 2.4297 H 1 UNK1 0.0514 36 H 1.7544 2.1992 -1.5090 H 1 UNK1 0.0337 37 H 2.7949 1.9613 -0.1335 H 1 UNK1 0.0337 38 H 3.4976 2.8209 4.0153 H 1 UNK1 0.1234 39 H 2.3545 4.9092 4.3769 H 1 UNK1 0.0554 40 H 3.7074 2.0000 6.0134 H 0 UNK0 0.0576 41 H 0.7992 2.4436 6.7427 H 0 UNK0 0.0289 42 H 1.3634 1.0489 5.8705 H 0 UNK0 0.0289 43 H -1.1677 4.1202 -1.9437 H 1 UNK1 0.2951 44 H 2.9093 0.4741 7.7543 H 0 UNK0 0.0314 45 H 2.3512 1.8621 8.6509 H 0 UNK0 0.0314 46 H -0.1196 3.1646 4.6343 H 1 UNK1 0.0249 47 H 0.4296 4.4831 5.6533 H 1 UNK1 0.0249 48 H -0.2082 4.8263 4.0641 H 1 UNK1 0.0249 49 H 1.3545 -0.2149 -1.8323 H 1 UNK1 0.0620 50 H -0.8614 -0.2952 2.6242 H 1 UNK1 0.0621 51 H 4.0255 6.4421 6.8169 H 0 UNK0 0.0694 52 H 4.9899 5.5041 7.9534 H 0 UNK0 0.0694 53 H 1.4896 -1.5236 7.4776 H 0 UNK0 0.0620 54 H 0.0408 1.9651 9.5672 H 0 UNK0 0.0620 55 H 6.4507 7.0229 6.5944 H 0 UNK0 0.0262 56 H 6.8360 5.3388 6.2463 H 0 UNK0 0.0262 57 H 5.8659 6.2758 5.1092 H 0 UNK0 0.0262 58 H -1.0385 -2.2558 1.1109 H 1 UNK1 0.0618 59 H 0.0685 -2.2169 -1.1171 H 1 UNK1 0.0618 60 H -1.8460 0.6313 10.4784 H 0 UNK0 0.0618 61 H -0.3990 -2.8514 8.3919 H 0 UNK0 0.0618 62 H -2.0683 -1.7772 9.8927 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE QUINAPRIL 62 64 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.4456 2.8109 1.3153 N.am 1 UNK1 -0.2821 2 C 1.8740 3.8215 2.1294 C.2 1 UNK1 0.2333 3 C 1.3363 3.0599 -0.1550 C.3 1 UNK1 0.1271 4 C 0.9427 1.5107 1.8104 C.3 1 UNK1 0.0409 5 C 0.5758 1.9384 -0.9136 C.3 1 UNK1 0.0017 6 N 2.9038 2.4752 3.9852 N.3 1 UNK1 -0.2937 7 C 2.7227 3.2089 -0.8055 C.2 1 UNK1 0.3258 8 C 2.0570 3.6462 3.6552 C.3 1 UNK1 0.0827 9 C 4.0434 3.5338 6.0296 C.2 0 UNK0 0.3243 10 C -0.4153 1.1711 1.2259 C.ar 1 UNK1 -0.0268 11 C -0.6085 1.4037 -0.1442 C.ar 1 UNK1 -0.0404 12 C 3.4067 2.2908 5.3670 C.3 0 UNK0 0.1067 13 O 2.1395 4.9373 1.6779 O.2 1 UNK1 -0.2739 14 O 2.9934 4.1976 -1.4825 O.2 1 UNK1 -0.2489 15 O 5.2581 3.7286 6.0764 O.2 0 UNK0 -0.2491 16 C 2.3671 1.5879 6.2756 C.3 0 UNK0 -0.0232 17 O 3.6377 2.2159 -0.6111 O.3 1 UNK1 -0.4793 18 O 3.1111 4.3591 6.5357 O.3 0 UNK0 -0.4638 19 C 2.9549 1.0198 7.5804 C.3 0 UNK0 -0.0258 20 C 1.9077 0.3021 8.4100 C.ar 0 UNK0 -0.0473 21 C 0.6980 3.7004 4.3909 C.3 1 UNK1 -0.0411 22 C -1.8482 1.1208 -0.7510 C.ar 1 UNK1 -0.0582 23 C -1.4621 0.6428 2.0082 C.ar 1 UNK1 -0.0568 24 C 3.5027 5.5616 7.1741 C.3 0 UNK0 0.0897 25 C 1.7182 -1.0885 8.2666 C.ar 0 UNK0 -0.0586 26 C 1.1131 1.0252 9.3244 C.ar 0 UNK0 -0.0586 27 C 2.2495 6.3236 7.6109 C.3 0 UNK0 -0.0306 28 C -2.7051 0.3587 1.4070 C.ar 1 UNK1 -0.0614 29 C -2.8984 0.5987 0.0307 C.ar 1 UNK1 -0.0615 30 C 0.1368 0.3612 10.0925 C.ar 0 UNK0 -0.0615 31 C 0.7417 -1.7520 9.0351 C.ar 0 UNK0 -0.0615 32 C -0.0487 -1.0275 9.9483 C.ar 0 UNK0 -0.0617 33 H 0.7817 3.9896 -0.2944 H 1 UNK1 0.0620 34 H 1.6500 0.7367 1.5101 H 1 UNK1 0.0514 35 H 0.8655 1.4310 2.8887 H 1 UNK1 0.0514 36 H 0.2479 2.3059 -1.8869 H 1 UNK1 0.0337 37 H 1.2274 1.0854 -1.1121 H 1 UNK1 0.0337 38 H 3.6793 2.4285 3.3389 H 1 UNK1 0.1234 39 H 2.6049 4.5408 3.9531 H 1 UNK1 0.0554 40 H 4.2133 1.5638 5.2636 H 0 UNK0 0.0576 41 H 1.5481 2.2596 6.5274 H 0 UNK0 0.0289 42 H 1.9146 0.7665 5.7178 H 0 UNK0 0.0289 43 H 4.4553 2.3980 -1.0481 H 1 UNK1 0.2951 44 H 3.7677 0.3281 7.3555 H 0 UNK0 0.0314 45 H 3.3893 1.8159 8.1861 H 0 UNK0 0.0314 46 H 0.2170 2.7274 4.4761 H 1 UNK1 0.0249 47 H 0.8097 4.0931 5.4000 H 1 UNK1 0.0249 48 H -0.0030 4.3664 3.8859 H 1 UNK1 0.0249 49 H -1.9953 1.2968 -1.8065 H 1 UNK1 0.0620 50 H -1.3193 0.4599 3.0632 H 1 UNK1 0.0621 51 H 4.1276 5.3358 8.0392 H 0 UNK0 0.0694 52 H 4.0926 6.1718 6.4887 H 0 UNK0 0.0694 53 H 2.3195 -1.6496 7.5662 H 0 UNK0 0.0620 54 H 1.2493 2.0910 9.4371 H 0 UNK0 0.0620 55 H 2.5161 7.2571 8.1065 H 0 UNK0 0.0262 56 H 1.6209 6.5669 6.7538 H 0 UNK0 0.0262 57 H 1.6544 5.7325 8.3074 H 0 UNK0 0.0262 58 H -3.5117 -0.0434 2.0022 H 1 UNK1 0.0618 59 H -3.8521 0.3786 -0.4260 H 1 UNK1 0.0618 60 H -0.4701 0.9173 10.7917 H 0 UNK0 0.0618 61 H 0.5988 -2.8167 8.9234 H 0 UNK0 0.0618 62 H -0.7975 -1.5365 10.5372 H 0 UNK0 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 4 1 4 2 8 1 5 2 13 2 6 3 5 1 7 3 7 1 8 3 33 1 9 4 10 1 10 4 34 1 11 4 35 1 12 5 11 1 13 5 36 1 14 5 37 1 15 6 8 1 16 6 12 1 17 6 38 1 18 7 14 2 19 7 17 1 20 8 21 1 21 8 39 1 22 9 12 1 23 9 15 2 24 9 18 1 25 10 11 ar 26 10 23 ar 27 11 22 ar 28 12 16 1 29 12 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 43 1 34 18 24 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 25 ar 39 20 26 ar 40 21 46 1 41 21 47 1 42 21 48 1 43 22 29 ar 44 22 49 1 45 23 28 ar 46 23 50 1 47 24 27 1 48 24 51 1 49 24 52 1 50 25 31 ar 51 25 53 1 52 26 30 ar 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 29 ar 58 28 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 64 32 62 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.8925 -2.3408 -2.0865 Cl 1 LIG1 -0.0830 2 CL -3.0944 -1.9904 -5.6748 Cl 1 LIG1 -0.0835 3 O -0.7646 1.5628 -0.5632 O.3 1 LIG1 -0.3342 4 O 0.8845 0.0253 -0.5468 O.3 1 LIG1 -0.3406 5 O 0.5619 3.8100 0.6339 O.3 1 LIG1 -0.4893 6 O 2.7255 17.8272 5.3431 O.2 1 LIG1 -0.2444 7 N 0.9239 8.9046 3.0387 N.pl3 1 LIG1 -0.3269 8 N 1.0882 11.4917 4.3067 N.pl3 1 LIG1 -0.3269 9 N -0.8173 -1.8258 0.8604 N.ar 1 LIG1 -0.2465 10 N 1.3641 16.6287 6.7749 N.ar 1 LIG1 -0.2501 11 N -1.6817 -2.7965 0.4817 N.ar 1 LIG1 -0.1582 12 N 1.7133 18.6793 7.2293 N.ar 1 LIG1 -0.2101 13 N 0.1930 -3.7372 1.3994 N.ar 1 LIG1 -0.2228 14 N 0.8659 18.2632 8.1998 N.ar 1 LIG1 -0.1566 15 C -0.4976 0.1962 -0.5918 C.3 1 LIG1 0.2186 16 C 0.3580 2.1816 -1.1472 C.3 1 LIG1 0.1195 17 C 1.4853 1.3020 -0.6211 C.3 1 LIG1 0.0808 18 C 1.3543 10.0770 2.2756 C.3 1 LIG1 0.0280 19 C 0.5728 9.0607 4.4511 C.3 1 LIG1 0.0280 20 C 1.9660 11.1608 3.1831 C.3 1 LIG1 0.0280 21 C 0.1222 10.4973 4.7759 C.3 1 LIG1 0.0280 22 C -1.1294 -0.4209 0.6730 C.3 1 LIG1 0.1018 23 C -1.0791 -0.3871 -1.8967 C.ar 1 LIG1 0.0313 24 C 0.4388 3.6688 -0.7759 C.3 1 LIG1 0.1179 25 C 0.8324 7.6408 2.4160 C.ar 1 LIG1 0.0300 26 C 1.1580 12.7633 4.9161 C.ar 1 LIG1 0.0299 27 C -0.5310 -1.5011 -2.5990 C.ar 1 LIG1 0.0507 28 C -2.2828 0.1784 -2.3856 C.ar 1 LIG1 -0.0507 29 C 0.8583 6.4498 3.1796 C.ar 1 LIG1 -0.0372 30 C 0.7122 7.5280 1.0104 C.ar 1 LIG1 -0.0372 31 C 0.6464 5.0815 1.1588 C.ar 1 LIG1 0.1207 32 C 0.0676 13.2774 5.6563 C.ar 1 LIG1 -0.0387 33 C 2.3218 13.5599 4.8061 C.ar 1 LIG1 -0.0387 34 C 0.7670 5.1904 2.5571 C.ar 1 LIG1 -0.0182 35 C 0.6197 6.2682 0.3875 C.ar 1 LIG1 -0.0182 36 C 1.2986 15.3436 6.1465 C.ar 1 LIG1 0.0525 37 C 0.1366 14.5457 6.2637 C.ar 1 LIG1 -0.0359 38 C 2.3928 14.8284 5.4126 C.ar 1 LIG1 -0.0359 39 C -1.1590 -1.9815 -3.7662 C.ar 1 LIG1 -0.0246 40 C -2.9040 -0.3071 -3.5503 C.ar 1 LIG1 -0.0429 41 C 0.2562 -2.4129 1.3919 C.ar 1 LIG1 0.1145 42 C 2.1547 20.0812 7.2381 C.3 1 LIG1 0.0548 43 C -2.3385 -1.3875 -4.2460 C.ar 1 LIG1 0.0424 44 C 2.0159 17.7156 6.3433 C.ar 1 LIG1 0.3513 45 C 1.6236 20.8345 5.9981 C.3 1 LIG1 -0.0334 46 C -1.0321 -3.9105 0.8196 C.ar 1 LIG1 0.1379 47 C 0.6680 17.0273 7.9005 C.ar 1 LIG1 0.1251 48 C 3.6853 20.1693 7.3927 C.3 1 LIG1 -0.0424 49 C 1.8239 22.3547 6.0621 C.3 1 LIG1 -0.0634 50 H 0.2869 2.0780 -2.2315 H 1 LIG1 0.0654 51 H 1.7908 1.5947 0.3838 H 1 LIG1 0.0588 52 H 2.3641 1.3042 -1.2660 H 1 LIG1 0.0588 53 H 2.0908 9.7916 1.5239 H 1 LIG1 0.0479 54 H 0.4912 10.4816 1.7455 H 1 LIG1 0.0479 55 H -0.2279 8.3721 4.7225 H 1 LIG1 0.0479 56 H 1.4425 8.7995 5.0553 H 1 LIG1 0.0479 57 H 2.1669 12.0486 2.5827 H 1 LIG1 0.0479 58 H 2.9215 10.8159 3.5799 H 1 LIG1 0.0479 59 H -0.0208 10.5856 5.8533 H 1 LIG1 0.0479 60 H -0.8402 10.6990 4.3040 H 1 LIG1 0.0479 61 H -0.7634 0.1252 1.5434 H 1 LIG1 0.0567 62 H -2.2116 -0.2865 0.6386 H 1 LIG1 0.0567 63 H 1.3014 4.1163 -1.2719 H 1 LIG1 0.0723 64 H -0.4578 4.1788 -1.1313 H 1 LIG1 0.0723 65 H -2.7488 1.0014 -1.8638 H 1 LIG1 0.0623 66 H 0.9615 6.4806 4.2538 H 1 LIG1 0.0637 67 H 0.6755 8.4072 0.3850 H 1 LIG1 0.0637 68 H -0.8475 12.7141 5.7594 H 1 LIG1 0.0637 69 H 3.1877 13.2049 4.2679 H 1 LIG1 0.0637 70 H 0.7921 4.2956 3.1617 H 1 LIG1 0.0655 71 H 0.5261 6.2413 -0.6873 H 1 LIG1 0.0655 72 H -0.7271 14.8995 6.8065 H 1 LIG1 0.0639 73 H 3.3102 15.3893 5.3168 H 1 LIG1 0.0639 74 H -0.7336 -2.8219 -4.2950 H 1 LIG1 0.0647 75 H -3.8171 0.1481 -3.9050 H 1 LIG1 0.0632 76 H 1.1019 -1.8606 1.7748 H 1 LIG1 0.1044 77 H 1.7179 20.5567 8.1187 H 1 LIG1 0.0544 78 H 2.0943 20.4517 5.0920 H 1 LIG1 0.0283 79 H 0.5563 20.6355 5.8919 H 1 LIG1 0.0283 80 H -1.4589 -4.8869 0.6430 H 1 LIG1 0.1065 81 H 0.0420 16.3078 8.4304 H 1 LIG1 0.1052 82 H 4.0097 21.1962 7.5587 H 1 LIG1 0.0250 83 H 4.0252 19.5835 8.2474 H 1 LIG1 0.0250 84 H 4.2040 19.7993 6.5080 H 1 LIG1 0.0250 85 H 1.3710 22.8392 5.1968 H 1 LIG1 0.0230 86 H 1.3634 22.7762 6.9559 H 1 LIG1 0.0230 87 H 2.8806 22.6214 6.0686 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.7464 0.9530 -3.0519 Cl 1 LIG1 -0.0830 2 CL 2.6555 3.9386 -2.2564 Cl 1 LIG1 -0.0835 3 O -1.6244 0.4383 1.4168 O.3 1 LIG1 -0.3342 4 O -2.7427 0.1802 -0.5054 O.3 1 LIG1 -0.3406 5 O -1.7181 3.3376 1.3764 O.3 1 LIG1 -0.4893 6 O 1.2542 17.0761 6.4411 O.2 1 LIG1 -0.2444 7 N 0.1409 8.4119 2.9989 N.pl3 1 LIG1 -0.3269 8 N 1.1281 11.0032 3.7976 N.pl3 1 LIG1 -0.3269 9 N -0.9409 -1.9200 -1.3193 N.ar 1 LIG1 -0.2465 10 N 3.0905 16.1075 5.4261 N.ar 1 LIG1 -0.2501 11 N 0.2233 -1.9679 -2.0086 N.ar 1 LIG1 -0.1582 12 N 3.3438 18.0353 6.2938 N.ar 1 LIG1 -0.2101 13 N -1.4676 -2.8533 -3.2729 N.ar 1 LIG1 -0.2228 14 N 4.5732 17.7179 5.8237 N.ar 1 LIG1 -0.1566 15 C -1.4841 0.0931 0.0761 C.3 1 LIG1 0.2186 16 C -2.8174 1.1918 1.5413 C.3 1 LIG1 0.1195 17 C -3.3814 1.2700 0.1214 C.3 1 LIG1 0.0808 18 C -0.5648 9.1911 4.0173 C.3 1 LIG1 0.0280 19 C 1.3547 8.9609 2.3926 C.3 1 LIG1 0.0280 20 C -0.3024 10.7016 3.8695 C.3 1 LIG1 0.0280 21 C 2.0524 9.9740 3.3195 C.3 1 LIG1 0.0280 22 C -1.0023 -1.3711 0.0229 C.3 1 LIG1 0.1018 23 C -0.4829 1.0700 -0.5789 C.ar 1 LIG1 0.0313 24 C -2.5463 2.5448 2.2175 C.3 1 LIG1 0.1179 25 C -0.3381 7.1413 2.6124 C.ar 1 LIG1 0.0300 26 C 1.6118 12.2669 4.2004 C.ar 1 LIG1 0.0299 27 C -0.5339 1.4896 -1.9405 C.ar 1 LIG1 0.0507 28 C 0.5969 1.5266 0.2167 C.ar 1 LIG1 -0.0507 29 C 0.0263 6.5740 1.3682 C.ar 1 LIG1 -0.0372 30 C -1.1969 6.3984 3.4575 C.ar 1 LIG1 -0.0372 31 C -1.3026 4.5695 1.8297 C.ar 1 LIG1 0.1207 32 C 2.9639 12.4433 4.5771 C.ar 1 LIG1 -0.0387 33 C 0.7587 13.3947 4.2372 C.ar 1 LIG1 -0.0387 34 C -0.4521 5.3071 0.9848 C.ar 1 LIG1 -0.0182 35 C -1.6741 5.1297 3.0749 C.ar 1 LIG1 -0.0182 36 C 2.5899 14.8278 5.0232 C.ar 1 LIG1 0.0525 37 C 3.4465 13.7031 4.9799 C.ar 1 LIG1 -0.0359 38 C 1.2392 14.6552 4.6398 C.ar 1 LIG1 -0.0359 39 C 0.4383 2.3772 -2.4450 C.ar 1 LIG1 -0.0246 40 C 1.5638 2.4110 -0.2934 C.ar 1 LIG1 -0.0429 41 C -1.8969 -2.4470 -2.0861 C.ar 1 LIG1 0.1145 42 C 3.1663 19.3237 6.9784 C.3 1 LIG1 0.0548 43 C 1.4802 2.8445 -1.6260 C.ar 1 LIG1 0.0424 44 C 2.4326 17.0706 6.0834 C.ar 1 LIG1 0.3513 45 C 2.8121 19.1129 8.4675 C.3 1 LIG1 -0.0334 46 C -0.1456 -2.5259 -3.1617 C.ar 1 LIG1 0.1379 47 C 4.3943 16.5514 5.3105 C.ar 1 LIG1 0.1251 48 C 2.1452 20.2019 6.2297 C.3 1 LIG1 -0.0424 49 C 2.8613 20.3977 9.3054 C.3 1 LIG1 -0.0634 50 H -3.4935 0.6030 2.1622 H 1 LIG1 0.0654 51 H -3.1018 2.1933 -0.3876 H 1 LIG1 0.0588 52 H -4.4670 1.1775 0.0892 H 1 LIG1 0.0588 53 H -1.6388 9.0135 3.9551 H 1 LIG1 0.0479 54 H -0.2375 8.8528 5.0011 H 1 LIG1 0.0479 55 H 2.0568 8.1609 2.1554 H 1 LIG1 0.0479 56 H 1.0847 9.4434 1.4525 H 1 LIG1 0.0479 57 H -0.7590 11.2210 4.7126 H 1 LIG1 0.0479 58 H -0.7809 11.0738 2.9629 H 1 LIG1 0.0479 59 H 2.8826 10.4302 2.7795 H 1 LIG1 0.0479 60 H 2.4730 9.4573 4.1830 H 1 LIG1 0.0479 61 H -0.0216 -1.4459 0.4952 H 1 LIG1 0.0567 62 H -1.6901 -1.9833 0.6074 H 1 LIG1 0.0567 63 H -3.4916 3.0596 2.3951 H 1 LIG1 0.0723 64 H -2.0654 2.3767 3.1823 H 1 LIG1 0.0723 65 H 0.6887 1.2064 1.2441 H 1 LIG1 0.0623 66 H 0.6679 7.1052 0.6813 H 1 LIG1 0.0637 67 H -1.4945 6.7830 4.4213 H 1 LIG1 0.0637 68 H 3.6523 11.6116 4.5781 H 1 LIG1 0.0637 69 H -0.2767 13.3165 3.9415 H 1 LIG1 0.0637 70 H -0.1629 4.8966 0.0285 H 1 LIG1 0.0655 71 H -2.3243 4.6050 3.7580 H 1 LIG1 0.0655 72 H 4.4831 13.7834 5.2713 H 1 LIG1 0.0639 73 H 0.5536 15.4891 4.6319 H 1 LIG1 0.0639 74 H 0.3856 2.6990 -3.4748 H 1 LIG1 0.0647 75 H 2.3673 2.7563 0.3405 H 1 LIG1 0.0632 76 H -2.9272 -2.5288 -1.7720 H 1 LIG1 0.1044 77 H 4.1235 19.8480 6.9433 H 1 LIG1 0.0544 78 H 1.8224 18.6649 8.5616 H 1 LIG1 0.0283 79 H 3.5112 18.3963 8.9007 H 1 LIG1 0.0283 80 H 0.5665 -2.7061 -3.9535 H 1 LIG1 0.1065 81 H 5.1360 15.9230 4.8152 H 1 LIG1 0.1052 82 H 2.1204 21.2141 6.6326 H 1 LIG1 0.0250 83 H 1.1355 19.7962 6.2968 H 1 LIG1 0.0250 84 H 2.4018 20.2836 5.1730 H 1 LIG1 0.0250 85 H 2.6706 20.1791 10.3562 H 1 LIG1 0.0230 86 H 3.8392 20.8751 9.2389 H 1 LIG1 0.0230 87 H 2.1107 21.1184 8.9812 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5764 -2.4811 0.3578 Cl 1 LIG1 -0.0830 2 CL 4.3492 -0.4537 -0.3762 Cl 1 LIG1 -0.0835 3 O -1.9365 1.6722 -0.7425 O.3 1 LIG1 -0.3342 4 O -2.4358 -0.3478 0.0919 O.3 1 LIG1 -0.3406 5 O -2.2543 4.2585 0.6660 O.3 1 LIG1 -0.4893 6 O 2.5000 16.4738 7.8456 O.2 1 LIG1 -0.2444 7 N -0.2705 9.1613 2.6404 N.pl3 1 LIG1 -0.3269 8 N 0.7011 11.6947 3.6227 N.pl3 1 LIG1 -0.3269 9 N -2.1540 -1.5380 -2.5232 N.ar 1 LIG1 -0.2465 10 N 2.6025 16.7175 5.5498 N.ar 1 LIG1 -0.2501 11 N -1.1320 -2.1004 -3.2103 N.ar 1 LIG1 -0.1582 12 N 3.2977 18.3352 6.7470 N.ar 1 LIG1 -0.2101 13 N -2.6320 -3.7134 -2.5859 N.ar 1 LIG1 -0.2228 14 N 3.5176 18.7442 5.4752 N.ar 1 LIG1 -0.1566 15 C -1.6951 0.3082 -0.8821 C.3 1 LIG1 0.2186 16 C -2.5733 1.8829 0.5051 C.3 1 LIG1 0.1195 17 C -2.4554 0.5269 1.1956 C.3 1 LIG1 0.0808 18 C 0.2036 9.2880 4.0194 C.3 1 LIG1 0.0280 19 C -0.2502 10.3355 1.7669 C.3 1 LIG1 0.0280 20 C 0.0840 10.7335 4.5379 C.3 1 LIG1 0.0280 21 C 0.8163 11.3576 2.2031 C.3 1 LIG1 0.0280 22 C -2.2031 -0.1085 -2.2780 C.3 1 LIG1 0.1018 23 C -0.1824 0.0609 -0.6968 C.ar 1 LIG1 0.0313 24 C -1.8916 3.0242 1.2694 C.3 1 LIG1 0.1179 25 C -0.7547 7.9241 2.1628 C.ar 1 LIG1 0.0300 26 C 1.1709 12.9367 4.1021 C.ar 1 LIG1 0.0299 27 C 0.3799 -1.1405 -0.1731 C.ar 1 LIG1 0.0507 28 C 0.7061 1.0700 -1.1439 C.ar 1 LIG1 -0.0507 29 C -1.6184 7.8630 1.0437 C.ar 1 LIG1 -0.0372 30 C -0.3901 6.7088 2.7896 C.ar 1 LIG1 -0.0372 31 C -1.7360 5.4208 1.1954 C.ar 1 LIG1 0.1207 32 C 2.1395 13.6754 3.3830 C.ar 1 LIG1 -0.0387 33 C 0.6856 13.4800 5.3148 C.ar 1 LIG1 -0.0387 34 C -2.1009 6.6281 0.5701 C.ar 1 LIG1 -0.0182 35 C -0.8714 5.4731 2.3151 C.ar 1 LIG1 -0.0182 36 C 2.1271 15.4524 5.0763 C.ar 1 LIG1 0.0525 37 C 2.6089 14.9140 3.8602 C.ar 1 LIG1 -0.0359 38 C 1.1536 14.7183 5.7937 C.ar 1 LIG1 -0.0359 39 C 1.7787 -1.2845 -0.0746 C.ar 1 LIG1 -0.0246 40 C 2.1008 0.9190 -1.0427 C.ar 1 LIG1 -0.0429 41 C -3.0053 -2.5068 -2.1824 C.ar 1 LIG1 0.1145 42 C 3.6837 19.2297 7.8474 C.3 1 LIG1 0.0548 43 C 2.6395 -0.2598 -0.5029 C.ar 1 LIG1 0.0424 44 C 2.7628 17.1050 6.8213 C.ar 1 LIG1 0.3513 45 C 4.8254 18.6122 8.6854 C.3 1 LIG1 -0.0334 46 C -1.4622 -3.3920 -3.2149 C.ar 1 LIG1 0.1379 47 C 3.0947 17.7508 4.7748 C.ar 1 LIG1 0.1251 48 C 2.4536 19.6184 8.6902 C.3 1 LIG1 -0.0424 49 C 5.4545 19.5862 9.6907 C.3 1 LIG1 -0.0634 50 H -3.6256 2.1060 0.3237 H 1 LIG1 0.0654 51 H -3.2854 0.3173 1.8704 H 1 LIG1 0.0588 52 H -1.5223 0.4368 1.7547 H 1 LIG1 0.0588 53 H -0.3641 8.6307 4.6788 H 1 LIG1 0.0479 54 H 1.2445 8.9651 4.0590 H 1 LIG1 0.0479 55 H -0.0518 10.0390 0.7364 H 1 LIG1 0.0479 56 H -1.2372 10.7989 1.7858 H 1 LIG1 0.0479 57 H 0.5494 10.7932 5.5222 H 1 LIG1 0.0479 58 H -0.9671 10.9972 4.6605 H 1 LIG1 0.0479 59 H 0.7151 12.2535 1.5898 H 1 LIG1 0.0479 60 H 1.8129 10.9530 2.0228 H 1 LIG1 0.0479 61 H -3.2400 0.2149 -2.3785 H 1 LIG1 0.0567 62 H -1.6265 0.4149 -3.0423 H 1 LIG1 0.0567 63 H -2.2304 3.0169 2.3066 H 1 LIG1 0.0723 64 H -0.8092 2.8845 1.2628 H 1 LIG1 0.0723 65 H 0.3220 1.9824 -1.5761 H 1 LIG1 0.0623 66 H -1.9366 8.7618 0.5373 H 1 LIG1 0.0637 67 H 0.2766 6.7018 3.6388 H 1 LIG1 0.0637 68 H 2.5509 13.2978 2.4590 H 1 LIG1 0.0637 69 H -0.0671 12.9642 5.8917 H 1 LIG1 0.0637 70 H -2.7619 6.6081 -0.2838 H 1 LIG1 0.0655 71 H -0.5590 4.5776 2.8300 H 1 LIG1 0.0655 72 H 3.3583 15.4332 3.2817 H 1 LIG1 0.0639 73 H 0.7372 15.0999 6.7137 H 1 LIG1 0.0639 74 H 2.1955 -2.1957 0.3290 H 1 LIG1 0.0647 75 H 2.7553 1.7074 -1.3845 H 1 LIG1 0.0632 76 H -3.9121 -2.3261 -1.6239 H 1 LIG1 0.1044 77 H 4.0683 20.1496 7.4024 H 1 LIG1 0.0544 78 H 4.4692 17.7308 9.2196 H 1 LIG1 0.0283 79 H 5.6099 18.2621 8.0132 H 1 LIG1 0.0283 80 H -0.8364 -4.1317 -3.6921 H 1 LIG1 0.1065 81 H 3.0847 17.6616 3.6876 H 1 LIG1 0.1052 82 H 2.0601 18.7688 9.2488 H 1 LIG1 0.0250 83 H 2.6953 20.4010 9.4089 H 1 LIG1 0.0250 84 H 1.6522 20.0007 8.0572 H 1 LIG1 0.0250 85 H 6.2959 19.1197 10.2033 H 1 LIG1 0.0230 86 H 5.8259 20.4821 9.1927 H 1 LIG1 0.0230 87 H 4.7395 19.8951 10.4530 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.2628 -1.4228 -3.8665 Cl 1 LIG1 -0.0830 2 CL 3.7473 -2.7176 -2.4096 Cl 1 LIG1 -0.0835 3 O -1.0276 1.4524 -0.4084 O.3 1 LIG1 -0.3342 4 O -2.1085 0.7283 -2.2413 O.3 1 LIG1 -0.3406 5 O 0.2673 4.1236 -0.0587 O.3 1 LIG1 -0.4893 6 O 1.3795 17.8409 5.7665 O.2 1 LIG1 -0.2444 7 N 1.0870 8.9578 2.7396 N.pl3 1 LIG1 -0.3269 8 N 1.5328 11.4054 4.2020 N.pl3 1 LIG1 -0.3269 9 N -2.9153 -1.6703 -0.8554 N.ar 1 LIG1 -0.2465 10 N 2.3544 16.2403 7.1185 N.ar 1 LIG1 -0.2501 11 N -2.3847 -2.9072 -0.7089 N.ar 1 LIG1 -0.1582 12 N 2.3260 18.2479 7.8273 N.ar 1 LIG1 -0.2101 13 N -4.2297 -3.0061 -2.0608 N.ar 1 LIG1 -0.2228 14 N 2.9099 17.5495 8.8295 N.ar 1 LIG1 -0.1566 15 C -1.4004 0.3139 -1.1172 C.3 1 LIG1 0.2186 16 C -0.8768 2.4723 -1.3705 C.3 1 LIG1 0.1195 17 C -2.0502 2.1392 -2.2833 C.3 1 LIG1 0.0808 18 C 0.2936 10.1517 2.4439 C.3 1 LIG1 0.0280 19 C 2.1055 9.0183 3.7891 C.3 1 LIG1 0.0280 20 C 1.0377 11.4453 2.8251 C.3 1 LIG1 0.0280 21 C 1.7934 10.1095 4.8304 C.3 1 LIG1 0.0280 22 C -2.3279 -0.5142 -0.2039 C.3 1 LIG1 0.1018 23 C -0.1225 -0.4497 -1.5234 C.ar 1 LIG1 0.0313 24 C -0.9626 3.8570 -0.7188 C.3 1 LIG1 0.1179 25 C 0.8606 7.7564 2.0334 C.ar 1 LIG1 0.0300 26 C 1.7359 12.6027 4.9220 C.ar 1 LIG1 0.0299 27 C 0.0063 -1.2382 -2.7049 C.ar 1 LIG1 0.0507 28 C 0.9694 -0.4230 -0.6207 C.ar 1 LIG1 -0.0507 29 C 1.8558 6.7527 1.9672 C.ar 1 LIG1 -0.0372 30 C -0.3677 7.5208 1.3710 C.ar 1 LIG1 -0.0372 31 C 0.4049 5.3231 0.6061 C.ar 1 LIG1 0.1207 32 C 1.7600 12.6074 6.3364 C.ar 1 LIG1 -0.0387 33 C 1.9234 13.8331 4.2497 C.ar 1 LIG1 -0.0387 34 C 1.6284 5.5553 1.2626 C.ar 1 LIG1 -0.0182 35 C -0.5959 6.3224 0.6672 C.ar 1 LIG1 -0.0182 36 C 2.1415 15.0317 6.3806 C.ar 1 LIG1 0.0525 37 C 1.9617 13.8013 7.0548 C.ar 1 LIG1 -0.0359 38 C 2.1251 15.0281 4.9661 C.ar 1 LIG1 -0.0359 39 C 1.2072 -1.9277 -2.9691 C.ar 1 LIG1 -0.0246 40 C 2.1642 -1.1142 -0.8909 C.ar 1 LIG1 -0.0429 41 C -3.9867 -1.7712 -1.6438 C.ar 1 LIG1 0.1145 42 C 2.1343 19.6947 8.0004 C.3 1 LIG1 0.0548 43 C 2.2859 -1.8656 -2.0706 C.ar 1 LIG1 0.0424 44 C 1.9633 17.4774 6.7881 C.ar 1 LIG1 0.3513 45 C 0.6315 20.0491 8.0572 C.3 1 LIG1 -0.0334 46 C -3.1992 -3.6611 -1.4474 C.ar 1 LIG1 0.1379 47 C 2.9106 16.3438 8.3796 C.ar 1 LIG1 0.1251 48 C 2.9027 20.4790 6.9193 C.3 1 LIG1 -0.0424 49 C 0.3504 21.4944 8.4898 C.3 1 LIG1 -0.0634 50 H 0.0648 2.3497 -1.9091 H 1 LIG1 0.0654 51 H -1.9208 2.5135 -3.2990 H 1 LIG1 0.0588 52 H -2.9836 2.5363 -1.8820 H 1 LIG1 0.0588 53 H 0.0449 10.1892 1.3829 H 1 LIG1 0.0479 54 H -0.6458 10.0889 2.9944 H 1 LIG1 0.0479 55 H 2.1832 8.0581 4.2999 H 1 LIG1 0.0479 56 H 3.0716 9.2159 3.3233 H 1 LIG1 0.0479 57 H 0.3636 12.2912 2.6873 H 1 LIG1 0.0479 58 H 1.8860 11.5956 2.1563 H 1 LIG1 0.0479 59 H 2.6326 10.1849 5.5225 H 1 LIG1 0.0479 60 H 0.9173 9.8246 5.4141 H 1 LIG1 0.0479 61 H -1.7729 -0.8333 0.6796 H 1 LIG1 0.0567 62 H -3.1395 0.1288 0.1390 H 1 LIG1 0.0567 63 H -1.1270 4.6091 -1.4920 H 1 LIG1 0.0723 64 H -1.8019 3.8942 -0.0222 H 1 LIG1 0.0723 65 H 0.8999 0.1358 0.3010 H 1 LIG1 0.0623 66 H 2.8147 6.8887 2.4443 H 1 LIG1 0.0637 67 H -1.1628 8.2504 1.4019 H 1 LIG1 0.0637 68 H 1.6094 11.6968 6.8966 H 1 LIG1 0.0637 69 H 1.9322 13.8798 3.1711 H 1 LIG1 0.0637 70 H 2.4050 4.8056 1.2244 H 1 LIG1 0.0655 71 H -1.5519 6.1947 0.1831 H 1 LIG1 0.0655 72 H 1.9580 13.7549 8.1335 H 1 LIG1 0.0639 73 H 2.2833 15.9380 4.4070 H 1 LIG1 0.0639 74 H 1.2981 -2.5179 -3.8693 H 1 LIG1 0.0647 75 H 2.9840 -1.0700 -0.1890 H 1 LIG1 0.0632 76 H -4.5963 -0.9241 -1.9223 H 1 LIG1 0.1044 77 H 2.5695 19.9700 8.9632 H 1 LIG1 0.0544 78 H 0.1634 19.8705 7.0887 H 1 LIG1 0.0283 79 H 0.1352 19.3798 8.7612 H 1 LIG1 0.0283 80 H -3.0459 -4.7257 -1.5464 H 1 LIG1 0.1065 81 H 3.2956 15.4508 8.8742 H 1 LIG1 0.1052 82 H 2.4698 20.3345 5.9292 H 1 LIG1 0.0250 83 H 2.8997 21.5487 7.1267 H 1 LIG1 0.0250 84 H 3.9457 20.1636 6.8761 H 1 LIG1 0.0250 85 H -0.7223 21.6677 8.5783 H 1 LIG1 0.0230 86 H 0.8016 21.7114 9.4583 H 1 LIG1 0.0230 87 H 0.7378 22.2130 7.7679 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.7450 -2.5817 -1.8523 Cl 1 LIG1 -0.0830 2 CL -3.0169 -2.1905 -5.6717 Cl 1 LIG1 -0.0835 3 O -0.8030 1.4517 -0.5713 O.3 1 LIG1 -0.3342 4 O 0.7666 -0.1586 -0.4043 O.3 1 LIG1 -0.3406 5 O 0.5597 3.6785 0.6193 O.3 1 LIG1 -0.4893 6 O 3.1867 17.7372 4.9629 O.2 1 LIG1 -0.2444 7 N 1.0405 8.8375 2.8599 N.pl3 1 LIG1 -0.3269 8 N 1.2701 11.4588 4.0449 N.pl3 1 LIG1 -0.3269 9 N -1.0984 -1.8718 0.9711 N.ar 1 LIG1 -0.2465 10 N 1.6832 16.6611 6.3521 N.ar 1 LIG1 -0.2501 11 N -1.9875 -2.8149 0.5800 N.ar 1 LIG1 -0.1582 12 N 2.1191 18.7027 6.7572 N.ar 1 LIG1 -0.2101 13 N -0.2142 -3.8059 1.6360 N.ar 1 LIG1 -0.2228 14 N 1.1929 18.3711 7.6896 N.ar 1 LIG1 -0.1566 15 C -0.6011 0.0742 -0.5340 C.3 1 LIG1 0.2186 16 C 0.3791 1.9948 -1.1115 C.3 1 LIG1 0.1195 17 C 1.4314 1.0852 -0.4899 C.3 1 LIG1 0.0808 18 C 1.5755 9.9568 2.0831 C.3 1 LIG1 0.0280 19 C 0.6206 9.0639 4.2436 C.3 1 LIG1 0.0280 20 C 2.1914 11.0414 2.9869 C.3 1 LIG1 0.0280 21 C 0.2288 10.5326 4.4922 C.3 1 LIG1 0.0280 22 C -1.3304 -0.4623 0.7150 C.3 1 LIG1 0.1018 23 C -1.1374 -0.5330 -1.8473 C.ar 1 LIG1 0.0313 24 C 0.5106 3.4897 -0.7894 C.3 1 LIG1 0.1179 25 C 0.9207 7.5568 2.2780 C.ar 1 LIG1 0.0300 26 C 1.3741 12.7463 4.6145 C.ar 1 LIG1 0.0299 27 C -0.6060 -1.6981 -2.4755 C.ar 1 LIG1 0.0507 28 C -2.2837 0.0676 -2.4244 C.ar 1 LIG1 -0.0507 29 C 0.8427 6.3959 3.0834 C.ar 1 LIG1 -0.0372 30 C 0.8753 7.3964 0.8726 C.ar 1 LIG1 -0.0372 31 C 0.6778 4.9634 1.1031 C.ar 1 LIG1 0.1207 32 C 0.2735 13.3424 5.2738 C.ar 1 LIG1 -0.0387 33 C 2.5829 13.4777 4.5445 C.ar 1 LIG1 -0.0387 34 C 0.7236 5.1196 2.5014 C.ar 1 LIG1 -0.0182 35 C 0.7549 6.1197 0.2901 C.ar 1 LIG1 -0.0182 36 C 1.5840 15.3591 5.7642 C.ar 1 LIG1 0.0525 37 C 0.3764 14.6266 5.8415 C.ar 1 LIG1 -0.0359 38 C 2.6879 14.7621 5.1114 C.ar 1 LIG1 -0.0359 39 C -1.1912 -2.1950 -3.6579 C.ar 1 LIG1 -0.0246 40 C -2.8627 -0.4347 -3.6037 C.ar 1 LIG1 -0.0429 41 C -0.0857 -2.4874 1.5835 C.ar 1 LIG1 0.1145 42 C 2.6477 20.0718 6.7129 C.3 1 LIG1 0.0548 43 C -2.3126 -1.5668 -4.2256 C.ar 1 LIG1 0.0424 44 C 2.4176 17.6956 5.9237 C.ar 1 LIG1 0.3513 45 C 1.5318 21.0636 6.3189 C.3 1 LIG1 -0.0334 46 C -1.4129 -3.9441 0.9947 C.ar 1 LIG1 0.1379 47 C 0.9454 17.1371 7.4205 C.ar 1 LIG1 0.1251 48 C 3.3302 20.4250 8.0481 C.3 1 LIG1 -0.0424 49 C 2.0354 22.4840 6.0289 C.3 1 LIG1 -0.0634 50 H 0.3638 1.8527 -2.1937 H 1 LIG1 0.0654 51 H 1.6941 1.4022 0.5198 H 1 LIG1 0.0588 52 H 2.3441 1.0219 -1.0826 H 1 LIG1 0.0588 53 H 2.3375 9.6059 1.3865 H 1 LIG1 0.0479 54 H 0.7669 10.3847 1.4895 H 1 LIG1 0.0479 55 H -0.2291 8.4273 4.4924 H 1 LIG1 0.0479 56 H 1.4405 8.7820 4.9051 H 1 LIG1 0.0479 57 H 2.4730 11.8945 2.3688 H 1 LIG1 0.0479 58 H 3.1032 10.6633 3.4507 H 1 LIG1 0.0479 59 H 0.0312 10.6682 5.5560 H 1 LIG1 0.0479 60 H -0.6941 10.7649 3.9595 H 1 LIG1 0.0479 61 H -0.9862 0.1000 1.5840 H 1 LIG1 0.0567 62 H -2.4012 -0.2787 0.6145 H 1 LIG1 0.0567 63 H 1.4208 3.8773 -1.2495 H 1 LIG1 0.0723 64 H -0.3385 4.0269 -1.2146 H 1 LIG1 0.0723 65 H -2.7375 0.9312 -1.9608 H 1 LIG1 0.0623 66 H 0.8857 6.4627 4.1601 H 1 LIG1 0.0637 67 H 0.9188 8.2519 0.2156 H 1 LIG1 0.0637 68 H -0.6747 12.8309 5.3432 H 1 LIG1 0.0637 69 H 3.4571 13.0596 4.0685 H 1 LIG1 0.0637 70 H 0.6689 4.2484 3.1376 H 1 LIG1 0.0655 71 H 0.7216 6.0564 -0.7867 H 1 LIG1 0.0655 72 H -0.4959 15.0436 6.3221 H 1 LIG1 0.0639 73 H 3.6378 15.2713 5.0491 H 1 LIG1 0.0639 74 H -0.7785 -3.0745 -4.1301 H 1 LIG1 0.0647 75 H -3.7319 0.0477 -4.0263 H 1 LIG1 0.0632 76 H 0.7640 -1.9608 1.9930 H 1 LIG1 0.1044 77 H 3.4161 20.1166 5.9391 H 1 LIG1 0.0544 78 H 1.0258 20.6926 5.4265 H 1 LIG1 0.0283 79 H 0.7729 21.1041 7.1013 H 1 LIG1 0.0283 80 H -1.8768 -4.9055 0.8302 H 1 LIG1 0.1065 81 H 0.2510 16.4718 7.9355 H 1 LIG1 0.1052 82 H 3.8464 21.3829 7.9909 H 1 LIG1 0.0250 83 H 2.6100 20.4852 8.8647 H 1 LIG1 0.0250 84 H 4.0746 19.6744 8.3158 H 1 LIG1 0.0250 85 H 1.2177 23.1203 5.6899 H 1 LIG1 0.0230 86 H 2.4629 22.9486 6.9171 H 1 LIG1 0.0230 87 H 2.7973 22.4807 5.2491 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.7782 0.8434 -3.0555 Cl 1 LIG1 -0.0830 2 CL 2.4719 4.0747 -2.4082 Cl 1 LIG1 -0.0835 3 O -1.4131 0.2633 1.3921 O.3 1 LIG1 -0.3342 4 O -2.6052 -0.0284 -0.4803 O.3 1 LIG1 -0.3406 5 O -1.6796 3.1521 1.4166 O.3 1 LIG1 -0.4893 6 O 0.7247 16.9486 6.6341 O.2 1 LIG1 -0.2444 7 N -0.0463 8.2972 3.0593 N.pl3 1 LIG1 -0.3269 8 N 0.8253 10.9267 3.8680 N.pl3 1 LIG1 -0.3269 9 N -0.7251 -2.0045 -1.4184 N.ar 1 LIG1 -0.2465 10 N 2.5621 16.1084 5.5088 N.ar 1 LIG1 -0.2501 11 N 0.4052 -1.9721 -2.1628 N.ar 1 LIG1 -0.1582 12 N 2.7417 18.0299 6.4020 N.ar 1 LIG1 -0.2101 13 N -1.2902 -2.9357 -3.3622 N.ar 1 LIG1 -0.2228 14 N 3.9666 17.7965 5.8705 N.ar 1 LIG1 -0.1566 15 C -1.3172 -0.0504 0.0398 C.3 1 LIG1 0.2186 16 C -2.6412 0.9415 1.5873 C.3 1 LIG1 0.1195 17 C -3.2756 1.0111 0.1970 C.3 1 LIG1 0.0808 18 C -0.7459 9.0131 4.1272 C.3 1 LIG1 0.0280 19 C 1.1021 8.9294 2.4083 C.3 1 LIG1 0.0280 20 C -0.5799 10.5392 4.0009 C.3 1 LIG1 0.0280 21 C 1.7838 9.9640 3.3232 C.3 1 LIG1 0.0280 22 C -0.7535 -1.4821 -0.0646 C.3 1 LIG1 0.1018 23 C -0.4077 0.9955 -0.6421 C.ar 1 LIG1 0.0313 24 C -2.4186 2.2958 2.2784 C.3 1 LIG1 0.1179 25 C -0.4679 7.0078 2.6683 C.ar 1 LIG1 0.0300 26 C 1.2531 12.2094 4.2742 C.ar 1 LIG1 0.0299 27 C -0.5482 1.4336 -1.9916 C.ar 1 LIG1 0.0507 28 C 0.6797 1.5031 0.1111 C.ar 1 LIG1 -0.0507 29 C -0.1309 6.4867 1.3965 C.ar 1 LIG1 -0.0372 30 C -1.2399 6.1991 3.5365 C.ar 1 LIG1 -0.0372 31 C -1.3160 4.3980 1.8764 C.ar 1 LIG1 0.1207 32 C 2.6096 12.4594 4.5884 C.ar 1 LIG1 -0.0387 33 C 0.3379 13.2831 4.3770 C.ar 1 LIG1 -0.0387 34 C -0.5519 5.2008 1.0087 C.ar 1 LIG1 -0.0182 35 C -1.6596 4.9116 3.1494 C.ar 1 LIG1 -0.0182 36 C 2.1185 14.8086 5.1034 C.ar 1 LIG1 0.0525 37 C 3.0366 13.7381 4.9943 C.ar 1 LIG1 -0.0359 38 C 0.7628 14.5625 4.7828 C.ar 1 LIG1 -0.0359 39 C 0.3446 2.3862 -2.5234 C.ar 1 LIG1 -0.0246 40 C 1.5671 2.4523 -0.4263 C.ar 1 LIG1 -0.0429 41 C -1.6846 -2.5747 -2.1490 C.ar 1 LIG1 0.1145 42 C 2.4939 19.2769 7.1363 C.3 1 LIG1 0.0548 43 C 1.3948 2.9018 -1.7450 C.ar 1 LIG1 0.0424 44 C 1.8811 17.0184 6.2167 C.ar 1 LIG1 0.3513 45 C 3.3345 19.3112 8.4310 C.3 1 LIG1 -0.0334 46 C 0.0142 -2.5323 -3.3075 C.ar 1 LIG1 0.1379 47 C 3.8315 16.6310 5.3416 C.ar 1 LIG1 0.1251 48 C 2.7367 20.4931 6.2225 C.3 1 LIG1 -0.0424 49 C 2.9773 20.4675 9.3745 C.3 1 LIG1 -0.0634 50 H -3.2511 0.3020 2.2264 H 1 LIG1 0.0654 51 H -3.0743 1.9579 -0.3058 H 1 LIG1 0.0588 52 H -4.3543 0.8556 0.2133 H 1 LIG1 0.0588 53 H -1.8095 8.7733 4.1120 H 1 LIG1 0.0479 54 H -0.3519 8.6758 5.0866 H 1 LIG1 0.0479 55 H 1.8375 8.1776 2.1202 H 1 LIG1 0.0479 56 H 0.7587 9.4131 1.4931 H 1 LIG1 0.0479 57 H -1.0246 11.0139 4.8760 H 1 LIG1 0.0479 58 H -1.1229 10.8998 3.1265 H 1 LIG1 0.0479 59 H 2.5583 10.4795 2.7545 H 1 LIG1 0.0479 60 H 2.2758 9.4567 4.1538 H 1 LIG1 0.0479 61 H 0.2516 -1.5063 0.3592 H 1 LIG1 0.0567 62 H -1.3752 -2.1437 0.5399 H 1 LIG1 0.0567 63 H -3.3832 2.7496 2.5105 H 1 LIG1 0.0723 64 H -1.8833 2.1392 3.2160 H 1 LIG1 0.0723 65 H 0.8390 1.1721 1.1267 H 1 LIG1 0.0623 66 H 0.4445 7.0681 0.6918 H 1 LIG1 0.0637 67 H -1.5130 6.5471 4.5213 H 1 LIG1 0.0637 68 H 3.3449 11.6706 4.5379 H 1 LIG1 0.0637 69 H -0.7046 13.1487 4.1305 H 1 LIG1 0.0637 70 H -0.2852 4.8263 0.0313 H 1 LIG1 0.0655 71 H -2.2444 4.3363 3.8507 H 1 LIG1 0.0655 72 H 4.0799 13.8750 5.2363 H 1 LIG1 0.0639 73 H 0.0297 15.3537 4.8265 H 1 LIG1 0.0639 74 H 0.2240 2.7212 -3.5433 H 1 LIG1 0.0647 75 H 2.3779 2.8348 0.1761 H 1 LIG1 0.0632 76 H -2.6920 -2.7227 -1.7880 H 1 LIG1 0.1044 77 H 1.4418 19.2995 7.4260 H 1 LIG1 0.0544 78 H 3.1925 18.3742 8.9713 H 1 LIG1 0.0283 79 H 4.3964 19.3611 8.1871 H 1 LIG1 0.0283 80 H 0.6966 -2.6571 -4.1354 H 1 LIG1 0.1065 81 H 4.5840 16.0568 4.7993 H 1 LIG1 0.1052 82 H 2.4291 21.4211 6.7038 H 1 LIG1 0.0250 83 H 3.7893 20.5920 5.9552 H 1 LIG1 0.0250 84 H 2.1655 20.4061 5.2978 H 1 LIG1 0.0250 85 H 1.9200 20.4478 9.6400 H 1 LIG1 0.0230 86 H 3.5518 20.4013 10.2987 H 1 LIG1 0.0230 87 H 3.1948 21.4360 8.9246 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.4266 -2.5768 0.0925 Cl 1 LIG1 -0.0830 2 CL 4.4065 -0.3726 -0.7411 Cl 1 LIG1 -0.0835 3 O -1.9478 1.5734 -0.7871 O.3 1 LIG1 -0.3342 4 O -2.3559 -0.4924 -0.0172 O.3 1 LIG1 -0.3406 5 O -2.2935 4.0915 0.7326 O.3 1 LIG1 -0.4893 6 O 2.3602 16.1621 8.2202 O.2 1 LIG1 -0.2444 7 N -0.3870 8.9752 2.8268 N.pl3 1 LIG1 -0.3269 8 N 0.5433 11.4982 3.8738 N.pl3 1 LIG1 -0.3269 9 N -2.1402 -1.5694 -2.6869 N.ar 1 LIG1 -0.2465 10 N 2.3735 16.4956 5.9317 N.ar 1 LIG1 -0.2501 11 N -1.1298 -2.0729 -3.4342 N.ar 1 LIG1 -0.1582 12 N 3.0624 18.0831 7.1677 N.ar 1 LIG1 -0.2101 13 N -2.5569 -3.7543 -2.8194 N.ar 1 LIG1 -0.2228 14 N 3.2307 18.5493 5.9061 N.ar 1 LIG1 -0.1566 15 C -1.6724 0.2239 -0.9907 C.3 1 LIG1 0.2186 16 C -2.5452 1.7149 0.4894 C.3 1 LIG1 0.1195 17 C -2.3600 0.3377 1.1205 C.3 1 LIG1 0.0808 18 C 0.1310 9.0640 4.1929 C.3 1 LIG1 0.0280 19 C -0.4327 10.1820 1.9998 C.3 1 LIG1 0.0280 20 C -0.0128 10.4843 4.7711 C.3 1 LIG1 0.0280 21 C 0.6179 11.2192 2.4389 C.3 1 LIG1 0.0280 22 C -2.2213 -0.1528 -2.3824 C.3 1 LIG1 0.1018 23 C -0.1471 0.0158 -0.8718 C.ar 1 LIG1 0.0313 24 C -1.8719 2.8472 1.2740 C.3 1 LIG1 0.1179 25 C -0.8509 7.7426 2.3181 C.ar 1 LIG1 0.0300 26 C 0.9957 12.7337 4.3855 C.ar 1 LIG1 0.0299 27 C 0.4694 -1.1877 -0.4187 C.ar 1 LIG1 0.0507 28 C 0.6940 1.0685 -1.3102 C.ar 1 LIG1 -0.0507 29 C -1.7522 7.6972 1.2282 C.ar 1 LIG1 -0.0372 30 C -0.4279 6.5163 2.8839 C.ar 1 LIG1 -0.0372 31 C -1.7913 5.2485 1.2884 C.ar 1 LIG1 0.1207 32 C 1.9174 13.5273 3.6632 C.ar 1 LIG1 -0.0387 33 C 0.5392 13.2156 5.6347 C.ar 1 LIG1 -0.0387 34 C -2.2142 6.4668 0.7238 C.ar 1 LIG1 -0.0182 35 C -0.8889 5.2852 2.3786 C.ar 1 LIG1 -0.0182 36 C 1.9165 15.2366 5.4249 C.ar 1 LIG1 0.0525 37 C 2.3693 14.7596 4.1726 C.ar 1 LIG1 -0.0359 38 C 0.9898 14.4475 6.1459 C.ar 1 LIG1 -0.0359 39 C 1.8746 -1.2927 -0.3782 C.ar 1 LIG1 -0.0246 40 C 2.0953 0.9562 -1.2671 C.ar 1 LIG1 -0.0429 41 C -2.9491 -2.5765 -2.3537 C.ar 1 LIG1 0.1145 42 C 3.4596 18.9166 8.3092 C.3 1 LIG1 0.0548 43 C 2.6883 -0.2261 -0.7962 C.ar 1 LIG1 0.0424 44 C 2.5665 16.8380 7.2118 C.ar 1 LIG1 0.3513 45 C 4.9899 19.1226 8.3150 C.3 1 LIG1 -0.0334 46 C -1.4223 -3.3728 -3.4785 C.ar 1 LIG1 0.1379 47 C 2.8112 17.5717 5.1816 C.ar 1 LIG1 0.1251 48 C 2.6691 20.2388 8.3060 C.3 1 LIG1 -0.0424 49 C 5.5232 19.7892 9.5903 C.3 1 LIG1 -0.0634 50 H -3.6098 1.9104 0.3541 H 1 LIG1 0.0654 51 H -3.1569 0.0758 1.8166 H 1 LIG1 0.0588 52 H -1.4039 0.2558 1.6408 H 1 LIG1 0.0588 53 H -0.3937 8.3650 4.8449 H 1 LIG1 0.0479 54 H 1.1817 8.7720 4.1846 H 1 LIG1 0.0479 55 H -0.2625 9.9313 0.9523 H 1 LIG1 0.0479 56 H -1.4317 10.6136 2.0710 H 1 LIG1 0.0479 57 H 0.4847 10.5208 5.7407 H 1 LIG1 0.0479 58 H -1.0663 10.7108 4.9395 H 1 LIG1 0.0479 59 H 0.4687 12.1344 1.8652 H 1 LIG1 0.0479 60 H 1.6190 10.8528 2.2086 H 1 LIG1 0.0479 61 H -3.2701 0.1425 -2.4313 H 1 LIG1 0.0567 62 H -1.6897 0.4175 -3.1458 H 1 LIG1 0.0567 63 H -2.1730 2.7895 2.3212 H 1 LIG1 0.0723 64 H -0.7867 2.7425 1.2245 H 1 LIG1 0.0723 65 H 0.2673 1.9851 -1.6903 H 1 LIG1 0.0623 66 H -2.1150 8.6043 0.7688 H 1 LIG1 0.0637 67 H 0.2687 6.4979 3.7085 H 1 LIG1 0.0637 68 H 2.3058 13.1977 2.7113 H 1 LIG1 0.0637 69 H -0.1782 12.6564 6.2164 H 1 LIG1 0.0637 70 H -2.9047 6.4586 -0.1068 H 1 LIG1 0.0655 71 H -0.5316 4.3810 2.8470 H 1 LIG1 0.0655 72 H 3.0832 15.3220 3.5896 H 1 LIG1 0.0639 73 H 0.5962 14.7810 7.0942 H 1 LIG1 0.0639 74 H 2.3328 -2.2060 -0.0278 H 1 LIG1 0.0647 75 H 2.7130 1.7771 -1.6007 H 1 LIG1 0.0632 76 H -3.8384 -2.4457 -1.7545 H 1 LIG1 0.1044 77 H 3.1953 18.3879 9.2268 H 1 LIG1 0.0544 78 H 5.4789 18.1535 8.2070 H 1 LIG1 0.0283 79 H 5.2921 19.7116 7.4482 H 1 LIG1 0.0283 80 H -0.7944 -4.0737 -4.0085 H 1 LIG1 0.1065 81 H 2.7668 17.5239 4.0926 H 1 LIG1 0.1052 82 H 2.8483 20.8127 9.2147 H 1 LIG1 0.0250 83 H 2.9409 20.8681 7.4579 H 1 LIG1 0.0250 84 H 1.5963 20.0513 8.2507 H 1 LIG1 0.0250 85 H 6.6117 19.8458 9.5684 H 1 LIG1 0.0230 86 H 5.1464 20.8058 9.7008 H 1 LIG1 0.0230 87 H 5.2390 19.2249 10.4788 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 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-0.8246 2.3170 -1.4124 C.3 1 LIG1 0.1195 17 C -1.9594 1.9515 -2.3609 C.3 1 LIG1 0.0808 18 C 0.1938 10.1256 2.1763 C.3 1 LIG1 0.0280 19 C 1.9492 9.0420 3.6327 C.3 1 LIG1 0.0280 20 C 0.9252 11.4318 2.5388 C.3 1 LIG1 0.0280 21 C 1.5989 10.1708 4.6204 C.3 1 LIG1 0.0280 22 C -2.3229 -0.6302 -0.2069 C.3 1 LIG1 0.1018 23 C -0.0642 -0.6077 -1.4345 C.ar 1 LIG1 0.0313 24 C -0.9373 3.7229 -0.8120 C.3 1 LIG1 0.1179 25 C 0.7738 7.7173 1.8753 C.ar 1 LIG1 0.0300 26 C 1.5450 12.6656 4.6168 C.ar 1 LIG1 0.0299 27 C 0.1139 -1.4356 -2.5821 C.ar 1 LIG1 0.0507 28 C 0.9890 -0.5489 -0.4883 C.ar 1 LIG1 -0.0507 29 C 1.7704 6.7129 1.8844 C.ar 1 LIG1 -0.0372 30 C -0.4268 7.4575 1.1723 C.ar 1 LIG1 -0.0372 31 C 0.3754 5.2354 0.5161 C.ar 1 LIG1 0.1207 32 C 1.5159 12.7233 6.0300 C.ar 1 LIG1 -0.0387 33 C 1.7627 13.8695 3.9065 C.ar 1 LIG1 -0.0387 34 C 1.5713 5.4915 1.2132 C.ar 1 LIG1 -0.0182 35 C -0.6268 6.2352 0.5019 C.ar 1 LIG1 -0.0182 36 C 1.9056 15.1466 5.9979 C.ar 1 LIG1 0.0525 37 C 1.6953 13.9428 6.7104 C.ar 1 LIG1 -0.0359 38 C 1.9422 15.0899 4.5849 C.ar 1 LIG1 -0.0359 39 C 1.3247 -2.1321 -2.7722 C.ar 1 LIG1 -0.0246 40 C 2.1939 -1.2473 -0.6847 C.ar 1 LIG1 -0.0429 41 C -3.9197 -1.9373 -1.6721 C.ar 1 LIG1 0.1145 42 C 1.8426 19.8639 7.4061 C.3 1 LIG1 0.0548 43 C 2.3648 -2.0382 -1.8321 C.ar 1 LIG1 0.0424 44 C 1.7259 17.6068 6.3043 C.ar 1 LIG1 0.3513 45 C 0.7705 20.1890 8.4686 C.3 1 LIG1 -0.0334 46 C -3.1421 -3.8186 -1.3781 C.ar 1 LIG1 0.1379 47 C 2.6018 16.5307 7.9759 C.ar 1 LIG1 0.1251 48 C 3.1806 20.5864 7.6530 C.3 1 LIG1 -0.0424 49 C 0.3200 21.6560 8.4695 C.3 1 LIG1 -0.0634 50 H 0.1383 2.1777 -1.9074 H 1 LIG1 0.0654 51 H -1.7889 2.2921 -3.3823 H 1 LIG1 0.0588 52 H -2.9088 2.3597 -2.0116 H 1 LIG1 0.0588 53 H -0.0120 10.1240 1.1055 H 1 LIG1 0.0479 54 H -0.7671 10.0842 2.6905 H 1 LIG1 0.0479 55 H 2.0058 8.1012 4.1811 H 1 LIG1 0.0479 56 H 2.9328 9.2223 3.1975 H 1 LIG1 0.0479 57 H 0.2592 12.2727 2.3428 H 1 LIG1 0.0479 58 H 1.7999 11.5564 1.8996 H 1 LIG1 0.0479 59 H 2.4111 10.2716 5.3409 H 1 LIG1 0.0479 60 H 0.7006 9.9076 5.1801 H 1 LIG1 0.0479 61 H -1.8055 -0.9185 0.7094 H 1 LIG1 0.0567 62 H -3.1480 0.0230 0.0797 H 1 LIG1 0.0567 63 H -1.0700 4.4482 -1.6163 H 1 LIG1 0.0723 64 H -1.8042 3.7824 -0.1518 H 1 LIG1 0.0723 65 H 0.8811 0.0407 0.4102 H 1 LIG1 0.0623 66 H 2.7092 6.8662 2.3949 H 1 LIG1 0.0637 67 H -1.2223 8.1870 1.1457 H 1 LIG1 0.0637 68 H 1.3405 11.8349 6.6177 H 1 LIG1 0.0637 69 H 1.8123 13.8757 2.8281 H 1 LIG1 0.0637 70 H 2.3486 4.7417 1.2325 H 1 LIG1 0.0655 71 H -1.5625 6.0897 -0.0157 H 1 LIG1 0.0655 72 H 1.6507 13.9368 7.7891 H 1 LIG1 0.0639 73 H 2.1251 15.9777 3.9984 H 1 LIG1 0.0639 74 H 1.4531 -2.7523 -3.6473 H 1 LIG1 0.0647 75 H 2.9836 -1.1783 0.0491 H 1 LIG1 0.0632 76 H -4.5166 -1.1008 -2.0049 H 1 LIG1 0.1044 77 H 1.4658 20.2092 6.4417 H 1 LIG1 0.0544 78 H -0.1057 19.5636 8.2917 H 1 LIG1 0.0283 79 H 1.1349 19.9241 9.4619 H 1 LIG1 0.0283 80 H -2.9853 -4.8857 -1.4341 H 1 LIG1 0.1065 81 H 2.9603 15.6555 8.5196 H 1 LIG1 0.1052 82 H 3.0686 21.6680 7.5820 H 1 LIG1 0.0250 83 H 3.5845 20.3595 8.6402 H 1 LIG1 0.0250 84 H 3.9252 20.2912 6.9131 H 1 LIG1 0.0250 85 H -0.4840 21.8110 9.1892 H 1 LIG1 0.0230 86 H 1.1345 22.3270 8.7415 H 1 LIG1 0.0230 87 H -0.0514 21.9551 7.4891 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.2033 -2.2990 -2.0617 Cl 1 LIG1 -0.0830 2 CL -2.2121 -0.7615 -6.6111 Cl 1 LIG1 -0.0835 3 O -0.7700 1.8796 -0.6841 O.3 1 LIG1 -0.3342 4 O 0.3285 -0.0604 -0.3465 O.3 1 LIG1 -0.3406 5 O 0.6467 3.6323 1.0924 O.3 1 LIG1 -0.4893 6 O 3.7165 17.1961 5.2045 O.2 1 LIG1 -0.2444 7 N 1.5578 8.3721 4.0274 N.pl3 1 LIG1 -0.3269 8 N 1.9006 10.8228 5.2352 N.pl3 1 LIG1 -0.3269 9 N -2.1504 -1.3868 0.2832 N.ar 1 LIG1 -0.2465 10 N 1.6531 16.4775 5.9628 N.ar 1 LIG1 -0.2501 11 N -3.0724 -2.0667 -0.4382 N.ar 1 LIG1 -0.1582 12 N 2.0916 18.5537 6.1035 N.ar 1 LIG1 -0.2101 13 N -1.8965 -3.5165 0.8875 N.ar 1 LIG1 -0.2228 14 N 0.8563 18.4388 6.6495 N.ar 1 LIG1 -0.1566 15 C -0.8739 0.4942 -0.7806 C.3 1 LIG1 0.2186 16 C 0.5999 2.1699 -0.8369 C.3 1 LIG1 0.1195 17 C 1.2332 0.9965 -0.0998 C.3 1 LIG1 0.0808 18 C 2.8313 9.0555 3.7716 C.3 1 LIG1 0.0280 19 C 0.9790 8.4916 5.3687 C.3 1 LIG1 0.0280 20 C 3.1322 10.1846 4.7790 C.3 1 LIG1 0.0280 21 C 0.9163 9.9522 5.8761 C.3 1 LIG1 0.0280 22 C -2.0099 0.0527 0.1650 C.3 1 LIG1 0.1018 23 C -1.1453 0.1268 -2.2545 C.ar 1 LIG1 0.0313 24 C 0.9437 3.5648 -0.2968 C.3 1 LIG1 0.1179 25 C 1.3306 7.1888 3.2886 C.ar 1 LIG1 0.0300 26 C 1.8430 12.2211 5.4215 C.ar 1 LIG1 0.0299 27 C -0.7148 -1.0811 -2.8791 C.ar 1 LIG1 0.0507 28 C -1.9418 1.0193 -3.0142 C.ar 1 LIG1 -0.0507 29 C 0.8001 6.0200 3.8878 C.ar 1 LIG1 -0.0372 30 C 1.6365 7.1448 1.9076 C.ar 1 LIG1 -0.0372 31 C 0.8898 4.8151 1.7563 C.ar 1 LIG1 0.1207 32 C 1.0885 12.7916 6.4740 C.ar 1 LIG1 -0.0387 33 C 2.5224 13.0958 4.5422 C.ar 1 LIG1 -0.0387 34 C 0.5851 4.8532 3.1299 C.ar 1 LIG1 -0.0182 35 C 1.4202 5.9783 1.1490 C.ar 1 LIG1 -0.0182 36 C 1.7247 15.0589 5.7809 C.ar 1 LIG1 0.0525 37 C 1.0306 14.1870 6.6519 C.ar 1 LIG1 -0.0359 38 C 2.4657 14.4914 4.7180 C.ar 1 LIG1 -0.0359 39 C -1.0454 -1.3397 -4.2250 C.ar 1 LIG1 -0.0246 40 C -2.2683 0.7538 -4.3563 C.ar 1 LIG1 -0.0429 41 C -1.4916 -2.2636 1.0428 C.ar 1 LIG1 0.1145 42 C 2.7358 19.8712 6.0350 C.3 1 LIG1 0.0548 43 C -1.8153 -0.4271 -4.9657 C.ar 1 LIG1 0.0424 44 C 2.6033 17.3828 5.6970 C.ar 1 LIG1 0.3513 45 C 1.9150 20.8258 5.1406 C.3 1 LIG1 -0.0334 46 C -2.8765 -3.3256 -0.0455 C.ar 1 LIG1 0.1379 47 C 0.6186 17.1773 6.5564 C.ar 1 LIG1 0.1251 48 C 2.9713 20.4214 7.4543 C.3 1 LIG1 -0.0424 49 C 2.6268 22.1482 4.8247 C.3 1 LIG1 -0.0634 50 H 0.8503 2.1155 -1.8980 H 1 LIG1 0.0654 51 H 1.2719 1.1685 0.9763 H 1 LIG1 0.0588 52 H 2.2388 0.7652 -0.4510 H 1 LIG1 0.0588 53 H 3.6546 8.3405 3.7459 H 1 LIG1 0.0479 54 H 2.7734 9.5097 2.7827 H 1 LIG1 0.0479 55 H -0.0246 8.0669 5.4027 H 1 LIG1 0.0479 56 H 1.5980 7.9043 6.0482 H 1 LIG1 0.0479 57 H 3.8625 10.8771 4.3648 H 1 LIG1 0.0479 58 H 3.6069 9.7510 5.6600 H 1 LIG1 0.0479 59 H 1.0331 9.9727 6.9600 H 1 LIG1 0.0479 60 H -0.0731 10.3531 5.6525 H 1 LIG1 0.0479 61 H -1.8081 0.4550 1.1586 H 1 LIG1 0.0567 62 H -2.9516 0.4871 -0.1743 H 1 LIG1 0.0567 63 H 2.0041 3.7622 -0.4613 H 1 LIG1 0.0723 64 H 0.3712 4.3153 -0.8439 H 1 LIG1 0.0723 65 H -2.3165 1.9288 -2.5681 H 1 LIG1 0.0623 66 H 0.5599 5.9865 4.9394 H 1 LIG1 0.0637 67 H 2.0305 8.0135 1.4025 H 1 LIG1 0.0637 68 H 0.5487 12.1710 7.1727 H 1 LIG1 0.0637 69 H 3.0793 12.7135 3.7005 H 1 LIG1 0.0637 70 H 0.1823 3.9740 3.6111 H 1 LIG1 0.0655 71 H 1.6686 6.0044 0.0991 H 1 LIG1 0.0655 72 H 0.4542 14.5724 7.4796 H 1 LIG1 0.0639 73 H 2.9860 15.1167 4.0083 H 1 LIG1 0.0639 74 H -0.7102 -2.2544 -4.6916 H 1 LIG1 0.0647 75 H -2.8707 1.4555 -4.9143 H 1 LIG1 0.0632 76 H -0.6969 -1.9799 1.7172 H 1 LIG1 0.1044 77 H 3.7155 19.7493 5.5695 H 1 LIG1 0.0544 78 H 1.6922 20.3247 4.1975 H 1 LIG1 0.0283 79 H 0.9510 21.0392 5.6043 H 1 LIG1 0.0283 80 H -3.4644 -4.1384 -0.4458 H 1 LIG1 0.1065 81 H -0.2775 16.6452 6.8788 H 1 LIG1 0.1052 82 H 2.0312 20.6458 7.9593 H 1 LIG1 0.0250 83 H 3.5138 19.7005 8.0667 H 1 LIG1 0.0250 84 H 3.5634 21.3360 7.4346 H 1 LIG1 0.0250 85 H 2.7870 22.7437 5.7232 H 1 LIG1 0.0230 86 H 3.5964 21.9725 4.3582 H 1 LIG1 0.0230 87 H 2.0327 22.7499 4.1366 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2022 0.8962 -2.8585 Cl 1 LIG1 -0.0830 2 CL 1.9424 4.3216 -2.7521 Cl 1 LIG1 -0.0835 3 O -1.1057 0.1816 1.4470 O.3 1 LIG1 -0.3342 4 O -2.5662 -0.1077 -0.2251 O.3 1 LIG1 -0.3406 5 O -1.4997 3.0498 1.6339 O.3 1 LIG1 -0.4893 6 O 1.0609 16.7656 6.9895 O.2 1 LIG1 -0.2444 7 N 0.1218 8.2199 3.2074 N.pl3 1 LIG1 -0.3269 8 N 0.9912 10.8606 3.9808 N.pl3 1 LIG1 -0.3269 9 N -0.7709 -1.9482 -1.5308 N.ar 1 LIG1 -0.2465 10 N 2.7350 16.0593 5.5587 N.ar 1 LIG1 -0.2501 11 N 0.2227 -1.8302 -2.4428 N.ar 1 LIG1 -0.1582 12 N 2.9670 17.9546 6.4950 N.ar 1 LIG1 -0.2101 13 N -1.5962 -2.8400 -3.3986 N.ar 1 LIG1 -0.2228 14 N 4.1028 17.8021 5.7710 N.ar 1 LIG1 -0.1566 15 C -1.2121 -0.0795 0.0843 C.3 1 LIG1 0.2186 16 C -2.3172 0.7871 1.8616 C.3 1 LIG1 0.1195 17 C -3.1680 0.8706 0.5930 C.3 1 LIG1 0.0808 18 C -0.4316 8.8613 4.4009 C.3 1 LIG1 0.0280 19 C 1.1235 8.9320 2.4125 C.3 1 LIG1 0.0280 20 C -0.3565 10.3973 4.3152 C.3 1 LIG1 0.0280 21 C 1.8939 9.9674 3.2531 C.3 1 LIG1 0.0280 22 C -0.6063 -1.4752 -0.1686 C.3 1 LIG1 0.1018 23 C -0.4726 1.0357 -0.6872 C.ar 1 LIG1 0.0313 24 C -2.0509 2.1272 2.5650 C.3 1 LIG1 0.1179 25 C -0.2934 6.9228 2.8356 C.ar 1 LIG1 0.0300 26 C 1.4208 12.1472 4.3719 C.ar 1 LIG1 0.0299 27 C -0.8468 1.5127 -1.9776 C.ar 1 LIG1 0.0507 28 C 0.6965 1.5731 -0.0939 C.ar 1 LIG1 -0.0507 29 C -0.1378 6.4623 1.5066 C.ar 1 LIG1 -0.0372 30 C -0.8776 6.0457 3.7806 C.ar 1 LIG1 -0.0372 31 C -1.1286 4.2980 2.0813 C.ar 1 LIG1 0.1207 32 C 2.7975 12.4534 4.4827 C.ar 1 LIG1 -0.0387 33 C 0.4869 13.1691 4.6625 C.ar 1 LIG1 -0.0387 34 C -0.5520 5.1688 1.1377 C.ar 1 LIG1 -0.0182 35 C -1.2903 4.7505 3.4123 C.ar 1 LIG1 -0.0182 36 C 2.2907 14.7545 5.1705 C.ar 1 LIG1 0.0525 37 C 3.2264 13.7362 4.8734 C.ar 1 LIG1 -0.0359 38 C 0.9136 14.4524 5.0534 C.ar 1 LIG1 -0.0359 39 C -0.0955 2.5288 -2.6024 C.ar 1 LIG1 -0.0246 40 C 1.4418 2.5858 -0.7235 C.ar 1 LIG1 -0.0429 41 C -1.8074 -2.5428 -2.1239 C.ar 1 LIG1 0.1145 42 C 2.7817 19.1612 7.3107 C.3 1 LIG1 0.0548 43 C 1.0405 3.0713 -1.9780 C.ar 1 LIG1 0.0424 44 C 2.1336 16.9082 6.4017 C.ar 1 LIG1 0.3513 45 C 3.8148 19.1954 8.4578 C.3 1 LIG1 -0.0334 46 C -0.3202 -2.3703 -3.5340 C.ar 1 LIG1 0.1379 47 C 3.9382 16.6507 5.2199 C.ar 1 LIG1 0.1251 48 C 2.8196 20.4188 6.4218 C.3 1 LIG1 -0.0424 49 C 3.5586 20.2985 9.4934 C.3 1 LIG1 -0.0634 50 H -2.7868 0.0952 2.5616 H 1 LIG1 0.0654 51 H -3.0945 1.8435 0.1053 H 1 LIG1 0.0588 52 H -4.2218 0.6573 0.7726 H 1 LIG1 0.0588 53 H -1.4723 8.5677 4.5419 H 1 LIG1 0.0479 54 H 0.1241 8.5114 5.2717 H 1 LIG1 0.0479 55 H 1.8373 8.2294 1.9815 H 1 LIG1 0.0479 56 H 0.6186 9.4293 1.5835 H 1 LIG1 0.0479 57 H -0.6779 10.8179 5.2686 H 1 LIG1 0.0479 58 H -1.0467 10.7601 3.5527 H 1 LIG1 0.0479 59 H 2.5453 10.5412 2.5931 H 1 LIG1 0.0479 60 H 2.5329 9.4570 3.9747 H 1 LIG1 0.0479 61 H 0.4537 -1.4610 0.0895 H 1 LIG1 0.0567 62 H -1.0917 -2.1890 0.4980 H 1 LIG1 0.0567 63 H -2.9864 2.5213 2.9648 H 1 LIG1 0.0723 64 H -1.3662 1.9678 3.3993 H 1 LIG1 0.0723 65 H 1.0312 1.2157 0.8687 H 1 LIG1 0.0623 66 H 0.2894 7.0967 0.7446 H 1 LIG1 0.0637 67 H -1.0076 6.3463 4.8094 H 1 LIG1 0.0637 68 H 3.5498 11.7049 4.2842 H 1 LIG1 0.0637 69 H -0.5744 12.9915 4.5748 H 1 LIG1 0.0637 70 H -0.4261 4.8412 0.1162 H 1 LIG1 0.0655 71 H -1.7275 4.1217 4.1727 H 1 LIG1 0.0655 72 H 4.2878 13.9162 4.9566 H 1 LIG1 0.0639 73 H 0.1624 15.2037 5.2448 H 1 LIG1 0.0639 74 H -0.3926 2.8922 -3.5753 H 1 LIG1 0.0647 75 H 2.3199 2.9891 -0.2407 H 1 LIG1 0.0632 76 H -2.7358 -2.7562 -1.6146 H 1 LIG1 0.1044 77 H 1.7892 19.1188 7.7629 H 1 LIG1 0.0544 78 H 3.8042 18.2343 8.9739 H 1 LIG1 0.0283 79 H 4.8211 19.3094 8.0526 H 1 LIG1 0.0283 80 H 0.2257 -2.4299 -4.4641 H 1 LIG1 0.1065 81 H 4.6214 16.1347 4.5437 H 1 LIG1 0.1052 82 H 2.5504 21.3126 6.9840 H 1 LIG1 0.0250 83 H 3.8103 20.5812 5.9962 H 1 LIG1 0.0250 84 H 2.1126 20.3337 5.5959 H 1 LIG1 0.0250 85 H 4.2747 20.2309 10.3126 H 1 LIG1 0.0230 86 H 3.6569 21.2919 9.0561 H 1 LIG1 0.0230 87 H 2.5588 20.2144 9.9201 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 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-0.2228 14 N 3.3512 17.9288 6.6639 N.ar 1 LIG1 -0.1566 15 C -1.0806 0.4607 -0.7427 C.3 1 LIG1 0.2186 16 C -2.4107 2.0276 0.2327 C.3 1 LIG1 0.1195 17 C -2.3861 0.7305 1.0366 C.3 1 LIG1 0.0808 18 C -1.7662 9.8305 3.7213 C.3 1 LIG1 0.0280 19 C -1.3455 10.7335 1.4183 C.3 1 LIG1 0.0280 20 C -1.7097 11.3158 4.1350 C.3 1 LIG1 0.0280 21 C -0.6511 11.9910 1.9937 C.3 1 LIG1 0.0280 22 C -1.1661 -0.0763 -2.1865 C.3 1 LIG1 0.1018 23 C 0.3402 0.3558 -0.1476 C.ar 1 LIG1 0.0313 24 C -2.0502 3.2697 1.0566 C.3 1 LIG1 0.1179 25 C -1.5753 8.2995 1.8280 C.ar 1 LIG1 0.0300 26 C 0.1426 12.9838 4.1371 C.ar 1 LIG1 0.0299 27 C 0.8220 -0.7613 0.5965 C.ar 1 LIG1 0.0507 28 C 1.2450 1.4112 -0.4218 C.ar 1 LIG1 -0.0507 29 C -2.0940 8.0927 0.5261 C.ar 1 LIG1 -0.0372 30 C -1.3051 7.1598 2.6221 C.ar 1 LIG1 -0.0372 31 C -2.0615 5.6622 0.8350 C.ar 1 LIG1 0.1207 32 C 0.6053 14.1485 3.4795 C.ar 1 LIG1 -0.0387 33 C 0.4824 12.8121 5.4991 C.ar 1 LIG1 -0.0387 34 C -2.3326 6.7926 0.0413 C.ar 1 LIG1 -0.0182 35 C -1.5423 5.8593 2.1369 C.ar 1 LIG1 -0.0182 36 C 1.7016 14.9422 5.5274 C.ar 1 LIG1 0.0525 37 C 1.3662 15.1150 4.1643 C.ar 1 LIG1 -0.0359 38 C 1.2458 13.7758 6.1851 C.ar 1 LIG1 -0.0359 39 C 2.1497 -0.7783 1.0700 C.ar 1 LIG1 -0.0246 40 C 2.5685 1.3870 0.0537 C.ar 1 LIG1 -0.0429 41 C -1.7977 -2.5261 -2.1205 C.ar 1 LIG1 0.1145 42 C 4.8708 17.2986 8.4683 C.3 1 LIG1 0.0548 43 C 3.0219 0.2911 0.8052 C.ar 1 LIG1 0.0424 44 C 3.3496 15.7428 7.2082 C.ar 1 LIG1 0.3513 45 C 6.1754 17.7408 7.7706 C.3 1 LIG1 -0.0334 46 C 0.0229 -3.3305 -2.6390 C.ar 1 LIG1 0.1379 47 C 2.5240 17.2837 5.9183 C.ar 1 LIG1 0.1251 48 C 4.3250 18.3474 9.4558 C.3 1 LIG1 -0.0424 49 C 7.3675 17.9008 8.7237 C.3 1 LIG1 -0.0634 50 H -3.3868 2.1407 -0.2410 H 1 LIG1 0.0654 51 H -3.3497 0.4866 1.4841 H 1 LIG1 0.0588 52 H -1.6333 0.7577 1.8265 H 1 LIG1 0.0588 53 H -2.7673 9.4292 3.8843 H 1 LIG1 0.0479 54 H -1.0931 9.2838 4.3814 H 1 LIG1 0.0479 55 H -0.8736 10.4770 0.4694 H 1 LIG1 0.0479 56 H -2.3885 10.9694 1.2033 H 1 LIG1 0.0479 57 H -1.6839 11.4051 5.2193 H 1 LIG1 0.0479 58 H -2.6348 11.8021 3.8229 H 1 LIG1 0.0479 59 H -1.1357 12.8885 1.6082 H 1 LIG1 0.0479 60 H 0.3812 12.0075 1.6417 H 1 LIG1 0.0479 61 H -2.1578 0.1497 -2.5806 H 1 LIG1 0.0567 62 H -0.4431 0.4513 -2.8105 H 1 LIG1 0.0567 63 H -2.6577 3.2903 1.9628 H 1 LIG1 0.0723 64 H -0.9999 3.2318 1.3504 H 1 LIG1 0.0723 65 H 0.9296 2.2613 -1.0088 H 1 LIG1 0.0623 66 H -2.3332 8.9216 -0.1222 H 1 LIG1 0.0637 67 H -0.8970 7.2649 3.6157 H 1 LIG1 0.0637 68 H 0.3793 14.3291 2.4398 H 1 LIG1 0.0637 69 H 0.1791 11.9283 6.0392 H 1 LIG1 0.0637 70 H -2.7320 6.6620 -0.9537 H 1 LIG1 0.0655 71 H -1.3147 5.0280 2.7863 H 1 LIG1 0.0655 72 H 1.6987 15.9843 3.6170 H 1 LIG1 0.0639 73 H 1.4649 13.6046 7.2282 H 1 LIG1 0.0639 74 H 2.5042 -1.6260 1.6379 H 1 LIG1 0.0647 75 H 3.2353 2.2084 -0.1639 H 1 LIG1 0.0632 76 H -2.8314 -2.3938 -1.8360 H 1 LIG1 0.1044 77 H 5.0950 16.4005 9.0467 H 1 LIG1 0.0544 78 H 6.4412 17.0016 7.0136 H 1 LIG1 0.0283 79 H 6.0153 18.6773 7.2350 H 1 LIG1 0.0283 80 H 0.8031 -4.0387 -2.8762 H 1 LIG1 0.1065 81 H 1.8955 17.6856 5.1222 H 1 LIG1 0.1052 82 H 5.0148 18.5133 10.2829 H 1 LIG1 0.0250 83 H 4.1546 19.3082 8.9690 H 1 LIG1 0.0250 84 H 3.3784 18.0207 9.8874 H 1 LIG1 0.0250 85 H 8.2735 18.1452 8.1688 H 1 LIG1 0.0230 86 H 7.2015 18.7008 9.4449 H 1 LIG1 0.0230 87 H 7.5564 16.9806 9.2770 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.0941 -1.5716 -3.5379 Cl 1 LIG1 -0.0830 2 CL 3.2142 -1.8572 -4.3380 Cl 1 LIG1 -0.0835 3 O -0.9709 1.2426 -0.2063 O.3 1 LIG1 -0.3342 4 O -2.5627 0.3430 -1.5136 O.3 1 LIG1 -0.3406 5 O -0.1439 4.1147 -0.1486 O.3 1 LIG1 -0.4893 6 O 0.8118 17.7117 5.9848 O.2 1 LIG1 -0.2444 7 N 0.8759 8.9761 2.5342 N.pl3 1 LIG1 -0.3269 8 N 1.4394 11.4469 3.9145 N.pl3 1 LIG1 -0.3269 9 N -2.2908 -2.1878 -0.1559 N.ar 1 LIG1 -0.2465 10 N 2.5206 16.3181 6.6823 N.ar 1 LIG1 -0.2501 11 N -1.5377 -3.2956 -0.3520 N.ar 1 LIG1 -0.1582 12 N 2.4351 18.2731 7.5149 N.ar 1 LIG1 -0.2101 13 N -3.7260 -3.7416 -0.8562 N.ar 1 LIG1 -0.2228 14 N 3.4903 17.6940 8.1382 N.ar 1 LIG1 -0.1566 15 C -1.3941 0.0629 -0.8117 C.3 1 LIG1 0.2186 16 C -1.4123 2.2860 -1.0459 C.3 1 LIG1 0.1195 17 C -2.7777 1.7374 -1.4407 C.3 1 LIG1 0.0808 18 C -0.1668 9.9913 2.6903 C.3 1 LIG1 0.0280 19 C 2.2071 9.2276 3.0883 C.3 1 LIG1 0.0280 20 C 0.4258 11.4028 2.8594 C.3 1 LIG1 0.0280 21 C 2.1617 10.2226 4.2632 C.3 1 LIG1 0.0280 22 C -1.7017 -0.9472 0.3130 C.3 1 LIG1 0.1018 23 C -0.2833 -0.4232 -1.7661 C.ar 1 LIG1 0.0313 24 C -1.4674 3.6155 -0.2849 C.3 1 LIG1 0.1179 25 C 0.5980 7.7634 1.8668 C.ar 1 LIG1 0.0300 26 C 1.7057 12.6531 4.5980 C.ar 1 LIG1 0.0299 27 C -0.5143 -1.1529 -2.9695 C.ar 1 LIG1 0.0507 28 C 1.0595 -0.1910 -1.3778 C.ar 1 LIG1 -0.0507 29 C 1.6398 6.9815 1.3142 C.ar 1 LIG1 -0.0372 30 C -0.7304 7.2946 1.7309 C.ar 1 LIG1 -0.0372 31 C 0.0383 5.3080 0.5165 C.ar 1 LIG1 0.1207 32 C 2.3081 12.6476 5.8780 C.ar 1 LIG1 -0.0387 33 C 1.3796 13.9033 4.0220 C.ar 1 LIG1 -0.0387 34 C 1.3606 5.7726 0.6489 C.ar 1 LIG1 -0.0182 35 C -1.0098 6.0846 1.0665 C.ar 1 LIG1 -0.0182 36 C 2.2398 15.0989 5.9856 C.ar 1 LIG1 0.0525 37 C 2.5732 13.8502 6.5604 C.ar 1 LIG1 -0.0359 38 C 1.6437 15.1069 4.7027 C.ar 1 LIG1 -0.0359 39 C 0.5730 -1.5840 -3.7565 C.ar 1 LIG1 -0.0246 40 C 2.1391 -0.6249 -2.1679 C.ar 1 LIG1 -0.0429 41 C -3.5551 -2.4893 -0.4558 C.ar 1 LIG1 0.1145 42 C 2.0511 19.6472 7.8613 C.3 1 LIG1 0.0548 43 C 1.8959 -1.3199 -3.3633 C.ar 1 LIG1 0.0424 44 C 1.8187 17.4579 6.6468 C.ar 1 LIG1 0.3513 45 C 1.5438 19.7098 9.3183 C.3 1 LIG1 -0.0334 46 C -2.4367 -4.1863 -0.7712 C.ar 1 LIG1 0.1379 47 C 3.5171 16.5161 7.6204 C.ar 1 LIG1 0.1251 48 C 3.2170 20.6148 7.5823 C.3 1 LIG1 -0.0424 49 C 0.9110 21.0549 9.6997 C.3 1 LIG1 -0.0634 50 H -0.7699 2.3633 -1.9252 H 1 LIG1 0.0654 51 H -3.1456 2.1446 -2.3826 H 1 LIG1 0.0588 52 H -3.5181 1.9331 -0.6638 H 1 LIG1 0.0588 53 H -0.8305 9.9904 1.8250 H 1 LIG1 0.0479 54 H -0.7711 9.7365 3.5617 H 1 LIG1 0.0479 55 H 2.6574 8.2967 3.4342 H 1 LIG1 0.0479 56 H 2.8443 9.6198 2.2949 H 1 LIG1 0.0479 57 H -0.3839 12.0990 3.0801 H 1 LIG1 0.0479 58 H 0.8847 11.7265 1.9245 H 1 LIG1 0.0479 59 H 3.1831 10.4570 4.5647 H 1 LIG1 0.0479 60 H 1.6692 9.7615 5.1201 H 1 LIG1 0.0479 61 H -0.7858 -1.1616 0.8658 H 1 LIG1 0.0567 62 H -2.4000 -0.4847 1.0116 H 1 LIG1 0.0567 63 H -2.0654 4.3303 -0.8524 H 1 LIG1 0.0723 64 H -1.9387 3.4729 0.6890 H 1 LIG1 0.0723 65 H 1.2774 0.3294 -0.4567 H 1 LIG1 0.0623 66 H 2.6690 7.3010 1.3794 H 1 LIG1 0.0637 67 H -1.5588 7.8488 2.1457 H 1 LIG1 0.0637 68 H 2.5645 11.7195 6.3662 H 1 LIG1 0.0637 69 H 0.9356 13.9622 3.0396 H 1 LIG1 0.0637 70 H 2.1731 5.1950 0.2329 H 1 LIG1 0.0655 71 H -2.0408 5.7738 0.9946 H 1 LIG1 0.0655 72 H 3.0217 13.7927 7.5409 H 1 LIG1 0.0639 73 H 1.3946 16.0358 4.2122 H 1 LIG1 0.0639 74 H 0.3885 -2.1311 -4.6694 H 1 LIG1 0.0647 75 H 3.1530 -0.4274 -1.8520 H 1 LIG1 0.0632 76 H -4.3643 -1.7771 -0.3855 H 1 LIG1 0.1044 77 H 1.2257 19.9452 7.2123 H 1 LIG1 0.0544 78 H 0.7983 18.9277 9.4685 H 1 LIG1 0.0283 79 H 2.3583 19.4872 10.0087 H 1 LIG1 0.0283 80 H -2.1525 -5.1972 -1.0239 H 1 LIG1 0.1065 81 H 4.2198 15.7107 7.8390 H 1 LIG1 0.1052 82 H 2.9108 21.6535 7.7034 H 1 LIG1 0.0250 83 H 4.0572 20.4369 8.2542 H 1 LIG1 0.0250 84 H 3.5794 20.5038 6.5598 H 1 LIG1 0.0250 85 H 0.5100 21.0179 10.7128 H 1 LIG1 0.0230 86 H 1.6384 21.8657 9.6667 H 1 LIG1 0.0230 87 H 0.0905 21.3092 9.0282 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.6975 -2.5855 -1.5254 Cl 1 LIG1 -0.0830 2 CL -1.9037 -1.8883 -6.1775 Cl 1 LIG1 -0.0835 3 O -0.6915 1.6127 -0.6584 O.3 1 LIG1 -0.3342 4 O 0.6044 -0.1477 -0.1053 O.3 1 LIG1 -0.3406 5 O 0.5515 3.7096 0.8555 O.3 1 LIG1 -0.4893 6 O 3.4051 17.5254 5.7829 O.2 1 LIG1 -0.2444 7 N 0.9843 8.8356 3.1801 N.pl3 1 LIG1 -0.3269 8 N 1.1684 11.4460 4.3966 N.pl3 1 LIG1 -0.3269 9 N -1.7202 -1.6291 0.7360 N.ar 1 LIG1 -0.2465 10 N 1.4994 16.6371 6.7417 N.ar 1 LIG1 -0.2501 11 N -2.5749 -2.4828 0.1247 N.ar 1 LIG1 -0.1582 12 N 2.0175 18.6397 7.2462 N.ar 1 LIG1 -0.2101 13 N -1.2445 -3.6303 1.5925 N.ar 1 LIG1 -0.2228 14 N 0.8600 18.4176 7.9126 N.ar 1 LIG1 -0.1566 15 C -0.6524 0.2228 -0.5793 C.3 1 LIG1 0.2186 16 C 0.6396 2.0189 -0.8756 C.3 1 LIG1 0.1195 17 C 1.3973 1.0181 -0.0122 C.3 1 LIG1 0.0808 18 C 1.8100 9.8795 2.5711 C.3 1 LIG1 0.0280 19 C 0.2497 9.1325 4.4108 C.3 1 LIG1 0.0280 20 C 2.2817 10.9170 3.6073 C.3 1 LIG1 0.0280 21 C -0.0413 10.6379 4.5572 C.3 1 LIG1 0.0280 22 C -1.7287 -0.2088 0.4380 C.3 1 LIG1 0.1018 23 C -0.8969 -0.3533 -1.9898 C.ar 1 LIG1 0.0313 24 C 0.8419 3.4984 -0.5206 C.3 1 LIG1 0.1179 25 C 0.8832 7.5626 2.5780 C.ar 1 LIG1 0.0300 26 C 1.2521 12.7305 4.9765 C.ar 1 LIG1 0.0299 27 C -0.3490 -1.5803 -2.4681 C.ar 1 LIG1 0.0507 28 C -1.7883 0.3504 -2.8373 C.ar 1 LIG1 -0.0507 29 C 0.4823 6.4323 3.3290 C.ar 1 LIG1 -0.0372 30 C 1.1799 7.3795 1.2063 C.ar 1 LIG1 -0.0372 31 C 0.6768 4.9850 1.3622 C.ar 1 LIG1 0.1207 32 C 0.0853 13.4469 5.3325 C.ar 1 LIG1 -0.0387 33 C 2.5060 13.3382 5.2206 C.ar 1 LIG1 -0.0387 34 C 0.3820 5.1636 2.7271 C.ar 1 LIG1 -0.0182 35 C 1.0786 6.1106 0.6037 C.ar 1 LIG1 -0.0182 36 C 1.4232 15.3371 6.1461 C.ar 1 LIG1 0.0525 37 C 0.1685 14.7282 5.9099 C.ar 1 LIG1 -0.0359 38 C 2.5913 14.6194 5.7977 C.ar 1 LIG1 -0.0359 39 C -0.6626 -2.0389 -3.7638 C.ar 1 LIG1 -0.0246 40 C -2.0971 -0.1142 -4.1284 C.ar 1 LIG1 -0.0429 41 C -0.9681 -2.3337 1.5830 C.ar 1 LIG1 0.1145 42 C 2.6536 19.9591 7.3670 C.3 1 LIG1 0.0548 43 C -1.5294 -1.3102 -4.5956 C.ar 1 LIG1 0.0424 44 C 2.4167 17.5856 6.5150 C.ar 1 LIG1 0.3513 45 C 2.6526 20.6981 6.0102 C.3 1 LIG1 -0.0334 46 C -2.2478 -3.6566 0.6652 C.ar 1 LIG1 0.1379 47 C 0.5673 17.2071 7.5883 C.ar 1 LIG1 0.1251 48 C 4.0581 19.8316 7.9881 C.3 1 LIG1 -0.0424 49 C 3.0650 22.1732 6.1062 C.3 1 LIG1 -0.0634 50 H 0.8851 1.8570 -1.9268 H 1 LIG1 0.0654 51 H 1.4280 1.3275 1.0329 H 1 LIG1 0.0588 52 H 2.4182 0.8473 -0.3540 H 1 LIG1 0.0588 53 H 2.6847 9.4399 2.0908 H 1 LIG1 0.0479 54 H 1.2269 10.3726 1.7925 H 1 LIG1 0.0479 55 H -0.6955 8.5892 4.4304 H 1 LIG1 0.0479 56 H 0.8402 8.7848 5.2592 H 1 LIG1 0.0479 57 H 2.7962 11.7245 3.0855 H 1 LIG1 0.0479 58 H 3.0022 10.4606 4.2871 H 1 LIG1 0.0479 59 H -0.4895 10.8156 5.5352 H 1 LIG1 0.0479 60 H -0.7686 10.9491 3.8065 H 1 LIG1 0.0479 61 H -1.5602 0.3328 1.3697 H 1 LIG1 0.0567 62 H -2.7129 0.0829 0.0680 H 1 LIG1 0.0567 63 H 1.8747 3.7802 -0.7311 H 1 LIG1 0.0723 64 H 0.1901 4.1120 -1.1442 H 1 LIG1 0.0723 65 H -2.2514 1.2661 -2.5000 H 1 LIG1 0.0623 66 H 0.2572 6.5159 4.3815 H 1 LIG1 0.0637 67 H 1.4782 8.2126 0.5878 H 1 LIG1 0.0637 68 H -0.8956 13.0324 5.1554 H 1 LIG1 0.0637 69 H 3.4261 12.8252 4.9843 H 1 LIG1 0.0637 70 H 0.0767 4.3157 3.3224 H 1 LIG1 0.0655 71 H 1.3135 6.0294 -0.4465 H 1 LIG1 0.0655 72 H -0.7510 15.2402 6.1513 H 1 LIG1 0.0639 73 H 3.5718 15.0318 5.9823 H 1 LIG1 0.0639 74 H -0.2384 -2.9663 -4.1200 H 1 LIG1 0.0647 75 H -2.7739 0.4465 -4.7564 H 1 LIG1 0.0632 76 H -0.1999 -1.8898 2.1994 H 1 LIG1 0.1044 77 H 2.0518 20.5509 8.0596 H 1 LIG1 0.0544 78 H 3.3088 20.1909 5.3021 H 1 LIG1 0.0283 79 H 1.6508 20.6514 5.5812 H 1 LIG1 0.0283 80 H -2.7536 -4.5678 0.3816 H 1 LIG1 0.1065 81 H -0.2968 16.6239 7.9100 H 1 LIG1 0.1052 82 H 4.4765 20.8086 8.2285 H 1 LIG1 0.0250 83 H 4.0236 19.2603 8.9162 H 1 LIG1 0.0250 84 H 4.7550 19.3317 7.3150 H 1 LIG1 0.0250 85 H 2.9804 22.6602 5.1346 H 1 LIG1 0.0230 86 H 2.4284 22.7163 6.8051 H 1 LIG1 0.0230 87 H 4.0981 22.2815 6.4359 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.3720 0.9501 -2.6868 Cl 1 LIG1 -0.0830 2 CL 1.8117 4.3264 -2.8320 Cl 1 LIG1 -0.0835 3 O -1.0718 0.2788 1.5687 O.3 1 LIG1 -0.3342 4 O -2.6167 -0.0143 -0.0250 O.3 1 LIG1 -0.3406 5 O -1.4231 3.1538 1.7373 O.3 1 LIG1 -0.4893 6 O 1.5561 16.9007 6.7810 O.2 1 LIG1 -0.2444 7 N 0.3374 8.3211 3.1645 N.pl3 1 LIG1 -0.3269 8 N 1.2723 10.9613 3.8599 N.pl3 1 LIG1 -0.3269 9 N -0.9092 -1.8931 -1.3930 N.ar 1 LIG1 -0.2465 10 N 3.1449 16.1624 5.2742 N.ar 1 LIG1 -0.2501 11 N 0.0397 -1.7992 -2.3541 N.ar 1 LIG1 -0.1582 12 N 3.4475 18.0681 6.1742 N.ar 1 LIG1 -0.2101 13 N -1.8357 -2.7988 -3.2058 N.ar 1 LIG1 -0.2228 14 N 4.5369 17.8942 5.3893 N.ar 1 LIG1 -0.1566 15 C -1.2487 0.0013 0.2165 C.3 1 LIG1 0.2186 16 C -2.2543 0.9041 2.0346 C.3 1 LIG1 0.1195 17 C -3.1658 0.9819 0.8085 C.3 1 LIG1 0.0808 18 C -0.1489 8.9834 4.3757 C.3 1 LIG1 0.0280 19 C 1.3051 9.0125 2.3112 C.3 1 LIG1 0.0280 20 C -0.0619 10.5173 4.2665 C.3 1 LIG1 0.0280 21 C 2.1276 10.0496 3.0987 C.3 1 LIG1 0.0280 22 C -0.6723 -1.4047 -0.0470 C.3 1 LIG1 0.1018 23 C -0.5356 1.0975 -0.6055 C.ar 1 LIG1 0.0313 24 C -1.9381 2.2495 2.7063 C.3 1 LIG1 0.1179 25 C -0.1115 7.0251 2.8295 C.ar 1 LIG1 0.0300 26 C 1.7337 12.2486 4.2107 C.ar 1 LIG1 0.0299 27 C -0.9677 1.5618 -1.8824 C.ar 1 LIG1 0.0507 28 C 0.6673 1.6286 -0.0780 C.ar 1 LIG1 -0.0507 29 C -0.0279 6.5472 1.5002 C.ar 1 LIG1 -0.0372 30 C -0.6585 6.1666 3.8131 C.ar 1 LIG1 -0.0372 31 C -1.0151 4.4024 2.1500 C.ar 1 LIG1 0.1207 32 C 3.1171 12.5421 4.2466 C.ar 1 LIG1 -0.0387 33 C 0.8258 13.2840 4.5347 C.ar 1 LIG1 -0.0387 34 C -0.4756 5.2547 1.1683 C.ar 1 LIG1 -0.0182 35 C -1.1047 4.8726 3.4817 C.ar 1 LIG1 -0.0182 36 C 2.6685 14.8572 4.9276 C.ar 1 LIG1 0.0525 37 C 3.5779 13.8255 4.5970 C.ar 1 LIG1 -0.0359 38 C 1.2844 14.5679 4.8854 C.ar 1 LIG1 -0.0359 39 C -0.2366 2.5604 -2.5574 C.ar 1 LIG1 -0.0246 40 C 1.3920 2.6238 -0.7574 C.ar 1 LIG1 -0.0429 41 C -1.9805 -2.4825 -1.9264 C.ar 1 LIG1 0.1145 42 C 3.3430 19.3029 6.9645 C.3 1 LIG1 0.0548 43 C 0.9349 3.0975 -1.9972 C.ar 1 LIG1 0.0424 44 C 2.5986 17.0273 6.1379 C.ar 1 LIG1 0.3513 45 C 3.4052 18.9961 8.4776 C.3 1 LIG1 -0.0334 46 C -0.5625 -2.3465 -3.4100 C.ar 1 LIG1 0.1379 47 C 4.3323 16.7379 4.8627 C.ar 1 LIG1 0.1251 48 C 2.0916 20.1051 6.5585 C.3 1 LIG1 -0.0424 49 C 3.5599 20.2434 9.3582 C.3 1 LIG1 -0.0634 50 H -2.6965 0.2267 2.7659 H 1 LIG1 0.0654 51 H -3.1050 1.9474 0.3048 H 1 LIG1 0.0588 52 H -4.2117 0.7840 1.0427 H 1 LIG1 0.0588 53 H -1.1844 8.7035 4.5720 H 1 LIG1 0.0479 54 H 0.4456 8.6381 5.2223 H 1 LIG1 0.0479 55 H 1.9888 8.2968 1.8538 H 1 LIG1 0.0479 56 H 0.7641 9.5051 1.5025 H 1 LIG1 0.0479 57 H -0.3312 10.9532 5.2291 H 1 LIG1 0.0479 58 H -0.7852 10.8783 3.5344 H 1 LIG1 0.0479 59 H 2.7505 10.6081 2.3993 H 1 LIG1 0.0479 60 H 2.7972 9.5411 3.7933 H 1 LIG1 0.0479 61 H 0.3993 -1.4000 0.1585 H 1 LIG1 0.0567 62 H -1.1324 -2.1040 0.6522 H 1 LIG1 0.0567 63 H -2.8480 2.6598 3.1466 H 1 LIG1 0.0723 64 H -1.2148 2.0921 3.5077 H 1 LIG1 0.0723 65 H 1.0450 1.2800 0.8719 H 1 LIG1 0.0623 66 H 0.3686 7.1671 0.7102 H 1 LIG1 0.0637 67 H -0.7334 6.4808 4.8432 H 1 LIG1 0.0637 68 H 3.8509 11.7833 4.0202 H 1 LIG1 0.0637 69 H -0.2403 13.1163 4.5041 H 1 LIG1 0.0637 70 H -0.4046 4.9136 0.1459 H 1 LIG1 0.0655 71 H -1.5112 4.2584 4.2706 H 1 LIG1 0.0655 72 H 4.6438 13.9959 4.6231 H 1 LIG1 0.0639 73 H 0.5514 15.3296 5.1047 H 1 LIG1 0.0639 74 H -0.5773 2.9145 -3.5194 H 1 LIG1 0.0647 75 H 2.2973 3.0230 -0.3240 H 1 LIG1 0.0632 76 H -2.8851 -2.6780 -1.3694 H 1 LIG1 0.1044 77 H 4.2099 19.9211 6.7225 H 1 LIG1 0.0544 78 H 2.5154 18.4485 8.7898 H 1 LIG1 0.0283 79 H 4.2509 18.3349 8.6714 H 1 LIG1 0.0283 80 H -0.0638 -2.4249 -4.3649 H 1 LIG1 0.1065 81 H 4.9725 16.2073 4.1563 H 1 LIG1 0.1052 82 H 2.0853 21.0922 7.0200 H 1 LIG1 0.0250 83 H 2.0582 20.2555 5.4790 H 1 LIG1 0.0250 84 H 1.1722 19.5983 6.8528 H 1 LIG1 0.0250 85 H 3.6665 19.9634 10.4064 H 1 LIG1 0.0230 86 H 4.4432 20.8175 9.0776 H 1 LIG1 0.0230 87 H 2.6927 20.8991 9.2828 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.3405 -2.4945 0.1955 Cl 1 LIG1 -0.0830 2 CL 4.3364 -0.2329 -1.1914 Cl 1 LIG1 -0.0835 3 O -2.0070 1.6312 -0.5212 O.3 1 LIG1 -0.3342 4 O -2.2969 -0.4353 0.2990 O.3 1 LIG1 -0.3406 5 O -2.2211 4.1532 1.0149 O.3 1 LIG1 -0.4893 6 O 2.9823 16.3597 7.8849 O.2 1 LIG1 -0.2444 7 N -0.1709 9.0815 2.8533 N.pl3 1 LIG1 -0.3269 8 N 0.8130 11.6299 3.7833 N.pl3 1 LIG1 -0.3269 9 N -2.3736 -1.5242 -2.3738 N.ar 1 LIG1 -0.2465 10 N 2.7326 16.6830 5.6104 N.ar 1 LIG1 -0.2501 11 N -1.4482 -2.0191 -3.2291 N.ar 1 LIG1 -0.1582 12 N 3.5176 18.2962 6.7571 N.ar 1 LIG1 -0.2101 13 N -2.7746 -3.7147 -2.4497 N.ar 1 LIG1 -0.2228 14 N 3.5272 18.7572 5.4841 N.ar 1 LIG1 -0.1566 15 C -1.7387 0.2842 -0.7492 C.3 1 LIG1 0.2186 16 C -2.4598 1.7718 0.8135 C.3 1 LIG1 0.1195 17 C -2.1829 0.4016 1.4260 C.3 1 LIG1 0.0808 18 C 0.4926 9.1890 4.1536 C.3 1 LIG1 0.0280 19 C -0.3350 10.2825 2.0332 C.3 1 LIG1 0.0280 20 C 0.3819 10.6092 4.7397 C.3 1 LIG1 0.0280 21 C 0.7344 11.3448 2.3498 C.3 1 LIG1 0.0280 22 C -2.4380 -0.1072 -2.0676 C.3 1 LIG1 0.1018 23 C -0.2073 0.0962 -0.8044 C.ar 1 LIG1 0.0313 24 C -1.7210 2.9196 1.5120 C.3 1 LIG1 0.1179 25 C -0.6689 7.8381 2.4070 C.ar 1 LIG1 0.0300 26 C 1.2878 12.8792 4.2380 C.ar 1 LIG1 0.0299 27 C 0.4728 -1.0968 -0.4198 C.ar 1 LIG1 0.0507 28 C 0.5643 1.1572 -1.3398 C.ar 1 LIG1 -0.0507 29 C -1.6863 7.7704 1.4259 C.ar 1 LIG1 -0.0372 30 C -0.1646 6.6227 2.9281 C.ar 1 LIG1 -0.0372 31 C -1.6784 5.3219 1.5040 C.ar 1 LIG1 0.1207 32 C 2.1039 13.6910 3.4157 C.ar 1 LIG1 -0.0387 33 C 0.9599 13.3571 5.5284 C.ar 1 LIG1 -0.0387 34 C -2.1821 6.5292 0.9839 C.ar 1 LIG1 -0.0182 35 C -0.6595 5.3808 2.4851 C.ar 1 LIG1 -0.0182 36 C 2.2544 15.4101 5.1612 C.ar 1 LIG1 0.0525 37 C 2.5781 14.9371 3.8680 C.ar 1 LIG1 -0.0359 38 C 1.4330 14.6028 5.9826 C.ar 1 LIG1 -0.0359 39 C 1.8748 -1.1835 -0.5390 C.ar 1 LIG1 -0.0246 40 C 1.9628 1.0632 -1.4561 C.ar 1 LIG1 -0.0429 41 C -3.1265 -2.5394 -1.9470 C.ar 1 LIG1 0.1145 42 C 4.0187 19.1738 7.8243 C.3 1 LIG1 0.0548 43 C 2.6213 -0.1088 -1.0511 C.ar 1 LIG1 0.0424 44 C 3.0598 17.0371 6.8594 C.ar 1 LIG1 0.3513 45 C 5.3008 18.5916 8.4603 C.3 1 LIG1 -0.0334 46 C -1.7271 -3.3227 -3.2349 C.ar 1 LIG1 0.1379 47 C 3.0544 17.7656 4.8137 C.ar 1 LIG1 0.1251 48 C 2.9101 19.4677 8.8534 C.3 1 LIG1 -0.0424 49 C 6.0247 19.5648 9.4005 C.3 1 LIG1 -0.0634 50 H -3.5359 1.9499 0.7976 H 1 LIG1 0.0654 51 H -2.8911 0.1328 2.2099 H 1 LIG1 0.0588 52 H -1.1725 0.3368 1.8337 H 1 LIG1 0.0588 53 H 0.0589 8.4827 4.8621 H 1 LIG1 0.0479 54 H 1.5422 8.9198 4.0301 H 1 LIG1 0.0479 55 H -0.2767 10.0298 0.9740 H 1 LIG1 0.0479 56 H -1.3293 10.6927 2.2137 H 1 LIG1 0.0479 57 H 0.9825 10.6619 5.6483 H 1 LIG1 0.0479 58 H -0.6513 10.8135 5.0226 H 1 LIG1 0.0479 59 H 0.5019 12.2533 1.7933 H 1 LIG1 0.0479 60 H 1.7117 10.9992 2.0110 H 1 LIG1 0.0479 61 H -3.4893 0.1747 -1.9975 H 1 LIG1 0.0567 62 H -2.0046 0.4656 -2.8890 H 1 LIG1 0.0567 63 H -1.9016 2.8644 2.5867 H 1 LIG1 0.0723 64 H -0.6467 2.8315 1.3413 H 1 LIG1 0.0723 65 H 0.0850 2.0662 -1.6724 H 1 LIG1 0.0623 66 H -2.1135 8.6682 1.0051 H 1 LIG1 0.0637 67 H 0.6209 6.6214 3.6688 H 1 LIG1 0.0637 68 H 2.3931 13.3654 2.4278 H 1 LIG1 0.0637 69 H 0.3255 12.7840 6.1876 H 1 LIG1 0.0637 70 H -2.9615 6.5041 0.2365 H 1 LIG1 0.0655 71 H -0.2370 4.4857 2.9151 H 1 LIG1 0.0655 72 H 3.2088 15.5136 3.2081 H 1 LIG1 0.0639 73 H 1.1380 14.9324 6.9675 H 1 LIG1 0.0639 74 H 2.3821 -2.0889 -0.2395 H 1 LIG1 0.0647 75 H 2.5275 1.8902 -1.8610 H 1 LIG1 0.0632 76 H -3.9437 -2.4165 -1.2513 H 1 LIG1 0.1044 77 H 4.2879 20.1272 7.3652 H 1 LIG1 0.0544 78 H 5.0709 17.6754 9.0052 H 1 LIG1 0.0283 79 H 5.9926 18.3060 7.6666 H 1 LIG1 0.0283 80 H -1.1544 -4.0186 -3.8301 H 1 LIG1 0.1065 81 H 2.8884 17.7111 3.7368 H 1 LIG1 0.1052 82 H 2.6456 18.5803 9.4288 H 1 LIG1 0.0250 83 H 3.2177 20.2382 9.5599 H 1 LIG1 0.0250 84 H 2.0060 19.8269 8.3606 H 1 LIG1 0.0250 85 H 6.9545 19.1276 9.7648 H 1 LIG1 0.0230 86 H 6.2743 20.4950 8.8897 H 1 LIG1 0.0230 87 H 5.4169 19.8099 10.2712 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE ITRACONAZOLE 87 93 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2643 -1.3741 -3.5188 Cl 1 LIG1 -0.0830 2 CL 3.0136 -1.7429 -4.4718 Cl 1 LIG1 -0.0835 3 O -0.9967 1.3568 -0.1696 O.3 1 LIG1 -0.3342 4 O -2.6405 0.5109 -1.4483 O.3 1 LIG1 -0.3406 5 O -0.1164 4.2128 -0.0817 O.3 1 LIG1 -0.4893 6 O 1.2426 17.6550 6.3058 O.2 1 LIG1 -0.2444 7 N 1.0638 9.0013 2.6661 N.pl3 1 LIG1 -0.3269 8 N 1.7088 11.4320 4.0818 N.pl3 1 LIG1 -0.3269 9 N -2.3796 -2.0490 -0.1446 N.ar 1 LIG1 -0.2465 10 N 2.9480 16.2229 6.9226 N.ar 1 LIG1 -0.2501 11 N -1.6537 -3.1669 -0.3815 N.ar 1 LIG1 -0.1582 12 N 2.9180 18.1607 7.8043 N.ar 1 LIG1 -0.2101 13 N -3.8633 -3.5626 -0.8319 N.ar 1 LIG1 -0.2228 14 N 3.9824 17.5510 8.3774 N.ar 1 LIG1 -0.1566 15 C -1.4586 0.1965 -0.7844 C.3 1 LIG1 0.2186 16 C -1.4420 2.4238 -0.9770 C.3 1 LIG1 0.1195 17 C -2.8277 1.9072 -1.3434 C.3 1 LIG1 0.0808 18 C 0.0435 10.0301 2.8735 C.3 1 LIG1 0.0280 19 C 2.4139 9.2182 3.1879 C.3 1 LIG1 0.0280 20 C 0.6650 11.4276 3.0556 C.3 1 LIG1 0.0280 21 C 2.4186 10.1883 4.3843 C.3 1 LIG1 0.0280 22 C -1.7541 -0.8286 0.3299 C.3 1 LIG1 0.1018 23 C -0.3839 -0.2921 -1.7780 C.ar 1 LIG1 0.0313 24 C -1.4518 3.7392 -0.1901 C.3 1 LIG1 0.1179 25 C 0.7459 7.8073 1.9830 C.ar 1 LIG1 0.0300 26 C 2.0142 12.6184 4.7835 C.ar 1 LIG1 0.0299 27 C -0.6618 -0.9952 -2.9873 C.ar 1 LIG1 0.0507 28 C 0.9733 -0.0917 -1.4234 C.ar 1 LIG1 -0.0507 29 C 1.7578 7.0188 1.3858 C.ar 1 LIG1 -0.0372 30 C -0.5939 7.3640 1.8754 C.ar 1 LIG1 -0.0372 31 C 0.1054 5.3893 0.6012 C.ar 1 LIG1 0.1207 32 C 2.6522 12.5751 6.0454 C.ar 1 LIG1 -0.0387 33 C 1.6929 13.8860 4.2441 C.ar 1 LIG1 -0.0387 34 C 1.4389 5.8284 0.7052 C.ar 1 LIG1 -0.0182 35 C -0.9131 6.1726 1.1956 C.ar 1 LIG1 -0.0182 36 C 2.6274 15.0241 6.2080 C.ar 1 LIG1 0.0525 37 C 2.9562 13.7580 6.7459 C.ar 1 LIG1 -0.0359 38 C 1.9959 15.0700 4.9429 C.ar 1 LIG1 -0.0359 39 C 0.3950 -1.4317 -3.8120 C.ar 1 LIG1 -0.0246 40 C 2.0223 -0.5310 -2.2510 C.ar 1 LIG1 -0.0429 41 C -3.6574 -2.3213 -0.4142 C.ar 1 LIG1 0.1145 42 C 2.5975 19.5371 8.2081 C.3 1 LIG1 0.0548 43 C 1.7330 -1.1993 -3.4513 C.ar 1 LIG1 0.0424 44 C 2.2632 17.3732 6.9346 C.ar 1 LIG1 0.3513 45 C 1.2357 19.5954 8.9356 C.3 1 LIG1 -0.0334 46 C -2.5809 -4.0328 -0.7912 C.ar 1 LIG1 0.1379 47 C 3.9754 16.3849 7.8330 C.ar 1 LIG1 0.1251 48 C 2.6832 20.4922 7.0019 C.3 1 LIG1 -0.0424 49 C 0.9493 20.9439 9.6099 C.3 1 LIG1 -0.0634 50 H -0.8228 2.5063 -1.8724 H 1 LIG1 0.0654 51 H -3.2141 2.3391 -2.2667 H 1 LIG1 0.0588 52 H -3.5423 2.1013 -0.5424 H 1 LIG1 0.0588 53 H -0.6440 10.0590 2.0277 H 1 LIG1 0.0479 54 H -0.5402 9.7665 3.7562 H 1 LIG1 0.0479 55 H 2.8572 8.2726 3.5014 H 1 LIG1 0.0479 56 H 3.0357 9.6165 2.3853 H 1 LIG1 0.0479 57 H -0.1261 12.1321 3.3143 H 1 LIG1 0.0479 58 H 1.1026 11.7640 2.1150 H 1 LIG1 0.0479 59 H 3.4519 10.3987 4.6619 H 1 LIG1 0.0479 60 H 1.9419 9.7174 5.2448 H 1 LIG1 0.0479 61 H -0.8275 -1.0703 0.8528 H 1 LIG1 0.0567 62 H -2.4238 -0.3663 1.0562 H 1 LIG1 0.0567 63 H -2.0525 4.4751 -0.7270 H 1 LIG1 0.0723 64 H -1.8983 3.5861 0.7938 H 1 LIG1 0.0723 65 H 1.2264 0.4077 -0.4996 H 1 LIG1 0.0623 66 H 2.7939 7.3194 1.4281 H 1 LIG1 0.0637 67 H -1.4005 7.9239 2.3242 H 1 LIG1 0.0637 68 H 2.9069 11.6324 6.5060 H 1 LIG1 0.0637 69 H 1.2226 13.9738 3.2763 H 1 LIG1 0.0637 70 H 2.2291 5.2455 0.2553 H 1 LIG1 0.0655 71 H -1.9510 5.8810 1.1468 H 1 LIG1 0.0655 72 H 3.4311 13.6718 7.7118 H 1 LIG1 0.0639 73 H 1.7486 16.0134 4.4800 H 1 LIG1 0.0639 74 H 0.1751 -1.9584 -4.7291 H 1 LIG1 0.0647 75 H 3.0480 -0.3579 -1.9600 H 1 LIG1 0.0632 76 H -4.4504 -1.5955 -0.3083 H 1 LIG1 0.1044 77 H 3.3606 19.8555 8.9211 H 1 LIG1 0.0544 78 H 0.4259 19.3654 8.2425 H 1 LIG1 0.0283 79 H 1.2086 18.8188 9.7011 H 1 LIG1 0.0283 80 H -2.3233 -5.0440 -1.0697 H 1 LIG1 0.1065 81 H 4.6724 15.5648 8.0112 H 1 LIG1 0.1052 82 H 2.6037 21.5335 7.3130 H 1 LIG1 0.0250 83 H 3.6375 20.3837 6.4855 H 1 LIG1 0.0250 84 H 1.8898 20.3036 6.2783 H 1 LIG1 0.0250 85 H 0.0106 20.9057 10.1630 H 1 LIG1 0.0230 86 H 1.7380 21.2082 10.3147 H 1 LIG1 0.0230 87 H 0.8647 21.7488 8.8800 H 1 LIG1 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 ar 21 10 47 ar 22 11 46 ar 23 12 14 ar 24 12 42 1 25 12 44 ar 26 13 41 ar 27 13 46 ar 28 14 47 ar 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 16 50 1 34 17 51 1 35 17 52 1 36 18 20 1 37 18 53 1 38 18 54 1 39 19 21 1 40 19 55 1 41 19 56 1 42 20 57 1 43 20 58 1 44 21 59 1 45 21 60 1 46 22 61 1 47 22 62 1 48 23 27 ar 49 23 28 ar 50 24 63 1 51 24 64 1 52 25 29 ar 53 25 30 ar 54 26 32 ar 55 26 33 ar 56 27 39 ar 57 28 40 ar 58 28 65 1 59 29 34 ar 60 29 66 1 61 30 35 ar 62 30 67 1 63 31 34 ar 64 31 35 ar 65 32 37 ar 66 32 68 1 67 33 38 ar 68 33 69 1 69 34 70 1 70 35 71 1 71 36 37 ar 72 36 38 ar 73 37 72 1 74 38 73 1 75 39 43 ar 76 39 74 1 77 40 43 ar 78 40 75 1 79 41 76 1 80 42 45 1 81 42 48 1 82 42 77 1 83 45 49 1 84 45 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 89 48 83 1 90 48 84 1 91 49 85 1 92 49 86 1 93 49 87 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.6687 -5.6062 11.2969 F 1 LIG1 -0.2055 2 O 0.1806 1.1904 -0.0949 O.3 1 LIG1 -0.4800 3 O -1.6343 1.2678 1.2932 O.2 1 LIG1 -0.2500 4 N -0.4466 -2.5491 2.4009 N.3 1 LIG1 -0.2991 5 N -2.2567 -2.3288 7.2783 N.1 1 LIG1 -0.1956 6 C 0.0758 -2.9772 3.7067 C.3 1 LIG1 0.0105 7 C -1.1960 -0.8164 0.0618 C.3 1 LIG1 0.0973 8 C 0.1031 -1.6976 0.1387 C.3 1 LIG1 -0.0112 9 C 0.5859 -1.8951 1.5946 C.3 1 LIG1 0.0031 10 C -2.2115 -1.4750 1.0490 C.3 1 LIG1 -0.0200 11 C -1.6428 -1.7067 2.4641 C.3 1 LIG1 0.0005 12 C 0.3507 -1.8281 4.7058 C.3 1 LIG1 -0.0356 13 C -0.8311 -4.0532 4.3386 C.3 1 LIG1 -0.0356 14 C 0.0504 -3.4528 6.6736 C.3 1 LIG1 0.0823 15 C 0.9517 -2.3794 6.0117 C.3 1 LIG1 -0.0290 16 C -0.2169 -4.5827 5.6471 C.3 1 LIG1 -0.0290 17 C -1.7538 -0.7329 -1.3818 C.ar 1 LIG1 -0.0303 18 C 0.0061 -3.0618 -0.5846 C.3 1 LIG1 -0.0599 19 C -0.9190 0.6490 0.5067 C.2 1 LIG1 0.3157 20 C 0.7381 -4.0247 7.9258 C.ar 1 LIG1 -0.0273 21 C -1.2432 -2.8230 7.0148 C.1 1 LIG1 0.0739 22 C -3.1324 -0.9124 -1.6660 C.ar 1 LIG1 -0.0575 23 C -0.8870 -0.4493 -2.4684 C.ar 1 LIG1 -0.0575 24 C 0.1509 -3.9252 9.2119 C.ar 1 LIG1 -0.0544 25 C 1.9923 -4.6712 7.8087 C.ar 1 LIG1 -0.0544 26 C -3.6194 -0.8247 -2.9846 C.ar 1 LIG1 -0.0615 27 C -1.3726 -0.3615 -3.7868 C.ar 1 LIG1 -0.0615 28 C -2.7407 -0.5509 -4.0471 C.ar 1 LIG1 -0.0617 29 C 0.8002 -4.4567 10.3432 C.ar 1 LIG1 -0.0261 30 C 2.6416 -5.2027 8.9395 C.ar 1 LIG1 -0.0261 31 C 2.0456 -5.0957 10.2086 C.ar 1 LIG1 0.1234 32 H 1.0285 -3.4709 3.5085 H 1 LIG1 0.0462 33 H 0.9143 -1.1774 -0.3702 H 1 LIG1 0.0324 34 H 0.8590 -0.9367 2.0366 H 1 LIG1 0.0430 35 H 1.4914 -2.5031 1.5906 H 1 LIG1 0.0430 36 H -3.1113 -0.8668 1.1484 H 1 LIG1 0.0291 37 H -2.5481 -2.4341 0.6538 H 1 LIG1 0.0291 38 H -2.4110 -2.1835 3.0708 H 1 LIG1 0.0427 39 H -1.4137 -0.7542 2.9412 H 1 LIG1 0.0427 40 H 1.0416 -1.1019 4.2783 H 1 LIG1 0.0281 41 H -0.5650 -1.2836 4.9355 H 1 LIG1 0.0281 42 H -1.8266 -3.6603 4.5417 H 1 LIG1 0.0281 43 H -0.9659 -4.8807 3.6410 H 1 LIG1 0.0281 44 H 1.9354 -2.7917 5.7860 H 1 LIG1 0.0284 45 H 1.1212 -1.5580 6.7090 H 1 LIG1 0.0284 46 H -0.8801 -5.3305 6.0839 H 1 LIG1 0.0284 47 H 0.7081 -5.1053 5.4025 H 1 LIG1 0.0284 48 H -0.7757 -3.6929 -0.1629 H 1 LIG1 0.0233 49 H 0.9439 -3.6110 -0.4978 H 1 LIG1 0.0233 50 H -0.1963 -2.9557 -1.6493 H 1 LIG1 0.0233 51 H -3.8497 -1.1188 -0.8880 H 1 LIG1 0.0621 52 H 0.1681 -0.2949 -2.3018 H 1 LIG1 0.0621 53 H -0.8031 -3.4432 9.3605 H 1 LIG1 0.0622 54 H 2.4709 -4.7664 6.8457 H 1 LIG1 0.0622 55 H 0.3249 2.0857 0.1694 H 1 LIG1 0.2951 56 H -4.6721 -0.9666 -3.1800 H 1 LIG1 0.0618 57 H -0.6934 -0.1472 -4.5987 H 1 LIG1 0.0618 58 H -3.1155 -0.4834 -5.0578 H 1 LIG1 0.0618 59 H 0.3408 -4.3736 11.3171 H 1 LIG1 0.0646 60 H 3.5981 -5.6929 8.8327 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.7850 -5.3567 11.4683 F 1 LIG1 -0.2055 2 O 0.7458 -0.4153 -1.6456 O.3 1 LIG1 -0.4800 3 O 0.6572 -2.5262 -0.7723 O.2 1 LIG1 -0.2500 4 N -1.0515 -1.7273 2.6943 N.3 1 LIG1 -0.2991 5 N -0.4668 -6.4697 4.7719 N.1 1 LIG1 -0.1956 6 C -0.5788 -2.2263 3.9943 C.3 1 LIG1 0.0105 7 C -1.1491 -0.9439 -0.2102 C.3 1 LIG1 0.0973 8 C -0.8582 0.0452 0.9804 C.3 1 LIG1 -0.0112 9 C -0.1870 -0.6668 2.1770 C.3 1 LIG1 0.0031 10 C -1.8968 -2.1569 0.4191 C.3 1 LIG1 -0.0200 11 C -1.2273 -2.7588 1.6710 C.3 1 LIG1 0.0005 12 C -1.6980 -2.9865 4.7356 C.3 1 LIG1 -0.0356 13 C 0.7182 -3.0685 3.9373 C.3 1 LIG1 -0.0356 14 C 0.0531 -4.2606 6.1141 C.3 1 LIG1 0.0823 15 C -1.2349 -3.3991 6.1445 C.3 1 LIG1 -0.0290 16 C 1.1570 -3.4820 5.3539 C.3 1 LIG1 -0.0290 17 C -2.0879 -0.3742 -1.3071 C.ar 1 LIG1 -0.0303 18 C -0.0440 1.3138 0.6364 C.3 1 LIG1 -0.0599 19 C 0.1793 -1.3992 -0.8868 C.2 1 LIG1 0.3157 20 C 0.5161 -4.5741 7.5477 C.ar 1 LIG1 -0.0273 21 C -0.2380 -5.5006 5.3632 C.1 1 LIG1 0.0739 22 C -2.3216 -1.1233 -2.4899 C.ar 1 LIG1 -0.0575 23 C -2.7832 0.8536 -1.1580 C.ar 1 LIG1 -0.0575 24 C 0.6276 -5.9049 8.0226 C.ar 1 LIG1 -0.0544 25 C 0.8439 -3.5168 8.4305 C.ar 1 LIG1 -0.0544 26 C -3.1848 -0.6516 -3.4969 C.ar 1 LIG1 -0.0615 27 C -3.6469 1.3271 -2.1647 C.ar 1 LIG1 -0.0615 28 C -3.8462 0.5780 -3.3372 C.ar 1 LIG1 -0.0617 29 C 1.0538 -6.1664 9.3394 C.ar 1 LIG1 -0.0261 30 C 1.2700 -3.7779 9.7469 C.ar 1 LIG1 -0.0261 31 C 1.3754 -5.1039 10.2027 C.ar 1 LIG1 0.1234 32 H -0.3670 -1.3447 4.6015 H 1 LIG1 0.0462 33 H -1.8199 0.3876 1.3638 H 1 LIG1 0.0324 34 H -0.0124 0.0648 2.9671 H 1 LIG1 0.0430 35 H 0.7885 -1.0639 1.8946 H 1 LIG1 0.0430 36 H -2.9052 -1.8455 0.6972 H 1 LIG1 0.0291 37 H -2.0333 -2.9479 -0.3197 H 1 LIG1 0.0291 38 H -0.2707 -3.2126 1.4173 H 1 LIG1 0.0427 39 H -1.8607 -3.5608 2.0468 H 1 LIG1 0.0427 40 H -2.5842 -2.3559 4.8160 H 1 LIG1 0.0281 41 H -2.0043 -3.8742 4.1833 H 1 LIG1 0.0281 42 H 0.5760 -3.9634 3.3317 H 1 LIG1 0.0281 43 H 1.5245 -2.5048 3.4687 H 1 LIG1 0.0281 44 H -1.0768 -2.4934 6.7303 H 1 LIG1 0.0284 45 H -2.0348 -3.9467 6.6446 H 1 LIG1 0.0284 46 H 2.0612 -4.0890 5.2917 H 1 LIG1 0.0284 47 H 1.4354 -2.5808 5.9004 H 1 LIG1 0.0284 48 H -0.0907 2.0327 1.4547 H 1 LIG1 0.0233 49 H 1.0099 1.0854 0.4770 H 1 LIG1 0.0233 50 H -0.4078 1.8187 -0.2571 H 1 LIG1 0.0233 51 H -1.8376 -2.0778 -2.6367 H 1 LIG1 0.0621 52 H -2.6791 1.4629 -0.2752 H 1 LIG1 0.0621 53 H 0.3911 -6.7496 7.3941 H 1 LIG1 0.0622 54 H 0.7714 -2.4899 8.1049 H 1 LIG1 0.0622 55 H 1.5429 -0.7016 -2.0634 H 1 LIG1 0.2951 56 H -3.3419 -1.2368 -4.3909 H 1 LIG1 0.0618 57 H -4.1615 2.2676 -2.0334 H 1 LIG1 0.0618 58 H -4.5101 0.9416 -4.1076 H 1 LIG1 0.0618 59 H 1.1341 -7.1856 9.6876 H 1 LIG1 0.0646 60 H 1.5162 -2.9596 10.4074 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.8034 -7.2868 9.9481 F 1 LIG1 -0.2055 2 O 0.0444 1.0335 -1.1119 O.3 1 LIG1 -0.4800 3 O -1.7950 1.7033 0.0577 O.2 1 LIG1 -0.2500 4 N 0.4049 -0.6343 2.7350 N.3 1 LIG1 -0.2991 5 N -2.2532 -2.2680 6.8638 N.1 1 LIG1 -0.1956 6 C 0.6535 -1.6894 3.7278 C.3 1 LIG1 0.0105 7 C -1.1795 -0.6733 0.1629 C.3 1 LIG1 0.0973 8 C 0.1678 -1.4596 0.3753 C.3 1 LIG1 -0.0112 9 C 1.0670 -0.7797 1.4362 C.3 1 LIG1 0.0031 10 C -1.8202 -0.6623 1.5883 C.3 1 LIG1 -0.0200 11 C -0.9223 -0.0151 2.6710 C.3 1 LIG1 0.0005 12 C 0.7761 -1.0575 5.1295 C.3 1 LIG1 -0.0356 13 C -0.3740 -2.8422 3.7354 C.3 1 LIG1 -0.0356 14 C 0.0964 -3.2778 6.2223 C.3 1 LIG1 0.0823 15 C 1.1261 -2.1210 6.1857 C.3 1 LIG1 -0.0290 16 C -0.0116 -3.8903 4.8031 C.3 1 LIG1 -0.0290 17 C -2.0892 -1.3746 -0.8858 C.ar 1 LIG1 -0.0303 18 C 0.9976 -1.8455 -0.8699 C.3 1 LIG1 -0.0599 19 C -1.0129 0.8154 -0.2795 C.2 1 LIG1 0.3157 20 C 0.5381 -4.3512 7.2325 C.ar 1 LIG1 -0.0273 21 C -1.2213 -2.7128 6.5839 C.1 1 LIG1 0.0739 22 C -3.2130 -2.1538 -0.5021 C.ar 1 LIG1 -0.0575 23 C -1.8231 -1.2585 -2.2764 C.ar 1 LIG1 -0.0575 24 C -0.2643 -4.7039 8.3463 C.ar 1 LIG1 -0.0544 25 C 1.7769 -5.0149 7.0607 C.ar 1 LIG1 -0.0544 26 C -4.0296 -2.7826 -1.4619 C.ar 1 LIG1 -0.0615 27 C -2.6374 -1.8870 -3.2373 C.ar 1 LIG1 -0.0615 28 C -3.7441 -2.6505 -2.8312 C.ar 1 LIG1 -0.0617 29 C 0.1617 -5.6899 9.2576 C.ar 1 LIG1 -0.0261 30 C 2.2031 -6.0006 7.9714 C.ar 1 LIG1 -0.0261 31 C 1.3952 -6.3392 9.0714 C.ar 1 LIG1 0.1234 32 H 1.6297 -2.1218 3.5045 H 1 LIG1 0.0462 33 H -0.1140 -2.4292 0.7830 H 1 LIG1 0.0324 34 H 1.3562 0.2132 1.0919 H 1 LIG1 0.0430 35 H 2.0014 -1.3286 1.5563 H 1 LIG1 0.0430 36 H -2.7866 -0.1558 1.5766 H 1 LIG1 0.0291 37 H -2.0320 -1.6791 1.9102 H 1 LIG1 0.0291 38 H -1.4144 -0.0568 3.6421 H 1 LIG1 0.0427 39 H -0.7857 1.0447 2.4569 H 1 LIG1 0.0427 40 H 1.5506 -0.2895 5.1225 H 1 LIG1 0.0281 41 H -0.1479 -0.5527 5.4111 H 1 LIG1 0.0281 42 H -1.3762 -2.4637 3.9344 H 1 LIG1 0.0281 43 H -0.4114 -3.3326 2.7646 H 1 LIG1 0.0281 44 H 2.1236 -2.5026 5.9673 H 1 LIG1 0.0284 45 H 1.1904 -1.6513 7.1681 H 1 LIG1 0.0284 46 H -0.7584 -4.6854 4.7999 H 1 LIG1 0.0284 47 H 0.9295 -4.3587 4.5148 H 1 LIG1 0.0284 48 H 1.8660 -2.4349 -0.5747 H 1 LIG1 0.0233 49 H 0.4320 -2.4696 -1.5600 H 1 LIG1 0.0233 50 H 1.3789 -0.9874 -1.4192 H 1 LIG1 0.0233 51 H -3.4890 -2.2927 0.5300 H 1 LIG1 0.0621 52 H -0.9772 -0.6907 -2.6315 H 1 LIG1 0.0621 53 H -1.2173 -4.2311 8.5271 H 1 LIG1 0.0622 54 H 2.4156 -4.7733 6.2245 H 1 LIG1 0.0622 55 H 0.1057 1.9381 -1.3770 H 1 LIG1 0.2951 56 H -4.8794 -3.3686 -1.1442 H 1 LIG1 0.0618 57 H -2.4096 -1.7836 -4.2880 H 1 LIG1 0.0618 58 H -4.3707 -3.1337 -3.5664 H 1 LIG1 0.0618 59 H -0.4603 -5.9485 10.1018 H 1 LIG1 0.0646 60 H 3.1509 -6.4974 7.8257 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.9519 -5.2509 11.4446 F 1 LIG1 -0.2055 2 O 0.9385 -0.6402 -1.1995 O.3 1 LIG1 -0.4800 3 O 0.2331 -2.8117 -1.0829 O.2 1 LIG1 -0.2500 4 N -1.1121 -1.7513 2.6950 N.3 1 LIG1 -0.2991 5 N -0.5505 -6.4563 4.8540 N.1 1 LIG1 -0.1956 6 C -0.6049 -2.2294 3.9894 C.3 1 LIG1 0.0105 7 C -1.2585 -1.0533 -0.2251 C.3 1 LIG1 0.0973 8 C -0.9390 -0.0275 0.9220 C.3 1 LIG1 -0.0112 9 C -0.2562 -0.7044 2.1333 C.3 1 LIG1 0.0031 10 C -2.0453 -2.2173 0.4571 C.3 1 LIG1 -0.0200 11 C -1.3408 -2.8005 1.6994 C.3 1 LIG1 0.0005 12 C -1.7128 -2.9503 4.7846 C.3 1 LIG1 -0.0356 13 C 0.6725 -3.0986 3.9066 C.3 1 LIG1 -0.0356 14 C 0.0591 -4.2310 6.1300 C.3 1 LIG1 0.0823 15 C -1.2098 -3.3427 6.1855 C.3 1 LIG1 -0.0290 16 C 1.1514 -3.4913 5.3162 C.3 1 LIG1 -0.0290 17 C -2.0628 -0.4002 -1.3777 C.ar 1 LIG1 -0.0303 18 C -2.1459 0.8197 1.3902 C.3 1 LIG1 -0.0599 19 C 0.0430 -1.6157 -0.8668 C.2 1 LIG1 0.3157 20 C 0.5647 -4.5241 7.5535 C.ar 1 LIG1 -0.0273 21 C -0.2823 -5.4801 5.4162 C.1 1 LIG1 0.0739 22 C -1.6566 0.8478 -1.9161 C.ar 1 LIG1 -0.0575 23 C -3.2045 -1.0239 -1.9444 C.ar 1 LIG1 -0.0575 24 C 0.6661 -5.8467 8.0528 C.ar 1 LIG1 -0.0544 25 C 0.9436 -3.4556 8.4016 C.ar 1 LIG1 -0.0544 26 C -2.3676 1.4562 -2.9678 C.ar 1 LIG1 -0.0615 27 C -3.9165 -0.4162 -2.9967 C.ar 1 LIG1 -0.0615 28 C -3.5006 0.8250 -3.5090 C.ar 1 LIG1 -0.0617 29 C 1.1321 -6.0895 9.3597 C.ar 1 LIG1 -0.0261 30 C 1.4095 -3.6979 9.7081 C.ar 1 LIG1 -0.0261 31 C 1.5041 -5.0161 10.1885 C.ar 1 LIG1 0.1234 32 H -0.3554 -1.3388 4.5684 H 1 LIG1 0.0462 33 H -0.2206 0.7040 0.5526 H 1 LIG1 0.0324 34 H -0.0487 0.0500 2.8932 H 1 LIG1 0.0430 35 H 0.7076 -1.1217 1.8407 H 1 LIG1 0.0430 36 H -3.0365 -1.8739 0.7551 H 1 LIG1 0.0291 37 H -2.2168 -3.0365 -0.2422 H 1 LIG1 0.0291 38 H -0.3988 -3.2692 1.4160 H 1 LIG1 0.0427 39 H -1.9689 -3.5871 2.1147 H 1 LIG1 0.0427 40 H -2.5828 -2.2997 4.8813 H 1 LIG1 0.0281 41 H -2.0560 -3.8427 4.2625 H 1 LIG1 0.0281 42 H 0.4920 -4.0028 3.3255 H 1 LIG1 0.0281 43 H 1.4730 -2.5612 3.3989 H 1 LIG1 0.0281 44 H -1.0135 -2.4283 6.7458 H 1 LIG1 0.0284 45 H -2.0027 -3.8630 6.7243 H 1 LIG1 0.0284 46 H 2.0407 -4.1179 5.2366 H 1 LIG1 0.0284 47 H 1.4662 -2.5848 5.8334 H 1 LIG1 0.0284 48 H -1.8475 1.5128 2.1770 H 1 LIG1 0.0233 49 H -2.5692 1.4217 0.5875 H 1 LIG1 0.0233 50 H -2.9469 0.2011 1.7941 H 1 LIG1 0.0233 51 H -0.7886 1.3567 -1.5254 H 1 LIG1 0.0621 52 H -3.5627 -1.9781 -1.5929 H 1 LIG1 0.0621 53 H 0.3914 -6.6993 7.4510 H 1 LIG1 0.0622 54 H 0.8803 -2.4345 8.0567 H 1 LIG1 0.0622 55 H 1.7144 -0.9943 -1.6056 H 1 LIG1 0.2951 56 H -2.0411 2.4081 -3.3599 H 1 LIG1 0.0618 57 H -4.7843 -0.9065 -3.4128 H 1 LIG1 0.0618 58 H -4.0472 1.2897 -4.3163 H 1 LIG1 0.0618 59 H 1.2040 -7.1027 9.7268 H 1 LIG1 0.0646 60 H 1.6944 -2.8714 10.3422 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.3127 -4.3376 9.9280 F 1 LIG1 -0.2055 2 O -0.1032 -0.7887 -1.9582 O.3 1 LIG1 -0.4800 3 O 1.7903 -0.4510 -0.7216 O.2 1 LIG1 -0.2500 4 N 0.1931 -3.2983 1.8664 N.3 1 LIG1 -0.2991 5 N 1.2246 -7.9765 4.8877 N.1 1 LIG1 -0.1956 6 C 0.7832 -4.6412 2.0643 C.3 1 LIG1 0.0105 7 C -0.3557 -0.6597 0.4627 C.3 1 LIG1 0.0973 8 C -1.3090 -1.9046 0.4403 C.3 1 LIG1 -0.0112 9 C -0.5288 -3.2309 0.5873 C.3 1 LIG1 0.0031 10 C 0.5047 -0.8291 1.7504 C.3 1 LIG1 -0.0200 11 C 1.1793 -2.2113 1.8782 C.3 1 LIG1 0.0005 12 C 1.8563 -4.7272 3.1817 C.3 1 LIG1 -0.0356 13 C -0.3066 -5.7035 2.3660 C.3 1 LIG1 -0.0356 14 C 0.1399 -5.5737 4.8959 C.3 1 LIG1 0.0823 15 C 1.2518 -4.5418 4.5873 C.3 1 LIG1 -0.0290 16 C -0.9196 -5.5213 3.7682 C.3 1 LIG1 -0.0290 17 C -1.1410 0.6761 0.4536 C.ar 1 LIG1 -0.0303 18 C -2.4759 -1.8539 1.4553 C.3 1 LIG1 -0.0599 19 C 0.5748 -0.6294 -0.7838 C.2 1 LIG1 0.3157 20 C -0.5129 -5.2601 6.2535 C.ar 1 LIG1 -0.0273 21 C 0.7476 -6.9214 4.8933 C.1 1 LIG1 0.0739 22 C -0.8110 1.7462 1.3248 C.ar 1 LIG1 -0.0575 23 C -2.2108 0.8715 -0.4572 C.ar 1 LIG1 -0.0575 24 C -1.1574 -4.0155 6.4552 C.ar 1 LIG1 -0.0544 25 C -0.4908 -6.1870 7.3255 C.ar 1 LIG1 -0.0544 26 C -1.5321 2.9556 1.2947 C.ar 1 LIG1 -0.0615 27 C -2.9324 2.0798 -0.4881 C.ar 1 LIG1 -0.0615 28 C -2.5947 3.1239 0.3900 C.ar 1 LIG1 -0.0617 29 C -1.7622 -3.7044 7.6881 C.ar 1 LIG1 -0.0261 30 C -1.0957 -5.8760 8.5590 C.ar 1 LIG1 -0.0261 31 C -1.7318 -4.6351 8.7417 C.ar 1 LIG1 0.1234 32 H 1.2790 -4.9111 1.1304 H 1 LIG1 0.0462 33 H -1.7953 -1.9573 -0.5336 H 1 LIG1 0.0324 34 H 0.1738 -3.3565 -0.2379 H 1 LIG1 0.0430 35 H -1.2475 -4.0400 0.4894 H 1 LIG1 0.0430 36 H 1.2877 -0.0716 1.7999 H 1 LIG1 0.0291 37 H -0.1129 -0.6685 2.6348 H 1 LIG1 0.0291 38 H 1.7163 -2.1950 2.8244 H 1 LIG1 0.0427 39 H 1.9205 -2.3675 1.0936 H 1 LIG1 0.0427 40 H 2.3240 -5.7109 3.1300 H 1 LIG1 0.0281 41 H 2.6850 -4.0399 3.0190 H 1 LIG1 0.0281 42 H -1.0985 -5.7264 1.6214 H 1 LIG1 0.0281 43 H 0.1478 -6.6928 2.3036 H 1 LIG1 0.0281 44 H 2.0411 -4.6173 5.3363 H 1 LIG1 0.0284 45 H 0.8640 -3.5261 4.6623 H 1 LIG1 0.0284 46 H -1.4531 -4.5708 3.7835 H 1 LIG1 0.0284 47 H -1.6741 -6.2904 3.9381 H 1 LIG1 0.0284 48 H -3.0986 -2.7446 1.3699 H 1 LIG1 0.0233 49 H -2.1212 -1.8092 2.4847 H 1 LIG1 0.0233 50 H -3.1302 -0.9982 1.2960 H 1 LIG1 0.0233 51 H -0.0014 1.6713 2.0330 H 1 LIG1 0.0621 52 H -2.4920 0.0910 -1.1477 H 1 LIG1 0.0621 53 H -1.1940 -3.2838 5.6619 H 1 LIG1 0.0622 54 H -0.0137 -7.1500 7.2284 H 1 LIG1 0.0622 55 H 0.4707 -0.7502 -2.7075 H 1 LIG1 0.2951 56 H -1.2665 3.7574 1.9679 H 1 LIG1 0.0618 57 H -3.7451 2.2050 -1.1883 H 1 LIG1 0.0618 58 H -3.1466 4.0520 0.3675 H 1 LIG1 0.0618 59 H -2.2497 -2.7504 7.8252 H 1 LIG1 0.0646 60 H -1.0712 -6.5921 9.3671 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.9293 -4.1727 9.5311 F 1 LIG1 -0.2055 2 O -2.8527 1.2116 0.6179 O.3 1 LIG1 -0.4800 3 O -1.5952 0.6704 2.4490 O.2 1 LIG1 -0.2500 4 N -1.7914 -3.2617 2.2417 N.3 1 LIG1 -0.2991 5 N -2.1730 -6.3712 6.9229 N.1 1 LIG1 -0.1956 6 C -2.1108 -4.1461 3.3752 C.3 1 LIG1 0.0105 7 C -1.5241 -0.8251 0.4891 C.3 1 LIG1 0.0973 8 C -2.6826 -1.8861 0.3845 C.3 1 LIG1 -0.0112 9 C -2.9770 -2.5613 1.7434 C.3 1 LIG1 0.0031 10 C -0.3465 -1.5558 1.1988 C.3 1 LIG1 -0.0200 11 C -0.7252 -2.2961 2.4970 C.3 1 LIG1 0.0005 12 C -1.1034 -5.3125 3.5197 C.3 1 LIG1 -0.0356 13 C -2.4640 -3.4474 4.7150 C.3 1 LIG1 -0.0356 14 C -0.5004 -4.5996 5.9201 C.3 1 LIG1 0.0823 15 C 0.0205 -5.0870 4.5505 C.3 1 LIG1 -0.0290 16 C -1.2678 -3.2782 5.6720 C.3 1 LIG1 -0.0290 17 C -0.9734 -0.3340 -0.8764 C.ar 1 LIG1 -0.0303 18 C -4.0150 -1.3900 -0.2234 C.3 1 LIG1 -0.0599 19 C -1.9849 0.4169 1.3107 C.2 1 LIG1 0.3157 20 C 0.6820 -4.4477 6.8918 C.ar 1 LIG1 -0.0273 21 C -1.4381 -5.5927 6.4827 C.1 1 LIG1 0.0739 22 C -0.0189 0.7160 -0.9124 C.ar 1 LIG1 -0.0575 23 C -1.3386 -0.9335 -2.1095 C.ar 1 LIG1 -0.0575 24 C 1.1479 -3.1858 7.3390 C.ar 1 LIG1 -0.0544 25 C 1.3418 -5.6107 7.3556 C.ar 1 LIG1 -0.0544 26 C 0.5218 1.1725 -2.1294 C.ar 1 LIG1 -0.0615 27 C -0.7989 -0.4777 -3.3278 C.ar 1 LIG1 -0.0615 28 C 0.1287 0.5783 -3.3406 C.ar 1 LIG1 -0.0617 29 C 2.2384 -3.0956 8.2260 C.ar 1 LIG1 -0.0261 30 C 2.4318 -5.5208 8.2422 C.ar 1 LIG1 -0.0261 31 C 2.8811 -4.2618 8.6787 C.ar 1 LIG1 0.1234 32 H -3.0290 -4.6426 3.0583 H 1 LIG1 0.0462 33 H -2.3297 -2.6939 -0.2575 H 1 LIG1 0.0324 34 H -3.7846 -3.2810 1.6036 H 1 LIG1 0.0430 35 H -3.3323 -1.8296 2.4693 H 1 LIG1 0.0430 36 H 0.0825 -2.2866 0.5109 H 1 LIG1 0.0291 37 H 0.4619 -0.8567 1.4171 H 1 LIG1 0.0291 38 H -1.0289 -1.5931 3.2706 H 1 LIG1 0.0427 39 H 0.1602 -2.8080 2.8647 H 1 LIG1 0.0427 40 H -1.6615 -6.1973 3.8281 H 1 LIG1 0.0281 41 H -0.6753 -5.5710 2.5502 H 1 LIG1 0.0281 42 H -2.9438 -2.4833 4.5502 H 1 LIG1 0.0281 43 H -3.2183 -4.0517 5.2197 H 1 LIG1 0.0281 44 H 0.5636 -6.0250 4.6702 H 1 LIG1 0.0284 45 H 0.7523 -4.3796 4.1639 H 1 LIG1 0.0284 46 H -0.5950 -2.5273 5.2609 H 1 LIG1 0.0284 47 H -1.6330 -2.8776 6.6186 H 1 LIG1 0.0284 48 H -4.6642 -2.2325 -0.4626 H 1 LIG1 0.0233 49 H -4.5644 -0.7562 0.4729 H 1 LIG1 0.0233 50 H -3.8738 -0.8213 -1.1411 H 1 LIG1 0.0233 51 H 0.3127 1.1846 0.0025 H 1 LIG1 0.0621 52 H -2.0347 -1.7548 -2.1586 H 1 LIG1 0.0621 53 H 0.6867 -2.2651 7.0187 H 1 LIG1 0.0622 54 H 1.0129 -6.5870 7.0304 H 1 LIG1 0.0622 55 H -3.1178 1.9691 1.1158 H 1 LIG1 0.2951 56 H 1.2421 1.9773 -2.1317 H 1 LIG1 0.0618 57 H -1.0955 -0.9442 -4.2556 H 1 LIG1 0.0618 58 H 0.5431 0.9258 -4.2756 H 1 LIG1 0.0618 59 H 2.5829 -2.1279 8.5599 H 1 LIG1 0.0646 60 H 2.9236 -6.4184 8.5870 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.7201 -2.4314 9.5379 F 1 LIG1 -0.2055 2 O 0.5210 -0.3830 -1.4875 O.3 1 LIG1 -0.4800 3 O 1.9037 0.2915 0.1956 O.2 1 LIG1 -0.2500 4 N 1.0078 -3.7490 1.0291 N.3 1 LIG1 -0.2991 5 N -0.5437 -7.6959 4.8408 N.1 1 LIG1 -0.1956 6 C 0.6516 -4.9797 1.7648 C.3 1 LIG1 0.0105 7 C -0.1167 -0.9629 0.8136 C.3 1 LIG1 0.0973 8 C -0.8336 -2.2524 0.2645 C.3 1 LIG1 -0.0112 9 C 0.1779 -3.3671 -0.1146 C.3 1 LIG1 0.0031 10 C 0.7156 -1.4900 2.0290 C.3 1 LIG1 -0.0200 11 C 1.6993 -2.6177 1.6540 C.3 1 LIG1 0.0005 12 C 1.5972 -5.3514 2.9319 C.3 1 LIG1 -0.0356 13 C -0.8397 -5.1763 2.1410 C.3 1 LIG1 -0.0356 14 C -0.3039 -5.0772 4.6526 C.3 1 LIG1 0.0823 15 C 1.1626 -4.7494 4.2862 C.3 1 LIG1 -0.0290 16 C -1.2234 -4.5867 3.5089 C.3 1 LIG1 -0.0290 17 C -1.1506 0.1188 1.2376 C.ar 1 LIG1 -0.0303 18 C -1.8999 -2.0883 -0.8416 C.3 1 LIG1 -0.0599 19 C 0.8899 -0.2971 -0.1781 C.2 1 LIG1 0.3157 20 C -0.6870 -4.3844 5.9725 C.ar 1 LIG1 -0.0273 21 C -0.4390 -6.5455 4.7600 C.1 1 LIG1 0.0739 22 C -1.5060 0.3231 2.5976 C.ar 1 LIG1 -0.0575 23 C -1.7868 0.9406 0.2690 C.ar 1 LIG1 -0.0575 24 C -0.6424 -2.9721 6.0675 C.ar 1 LIG1 -0.0544 25 C -1.0884 -5.1220 7.1142 C.ar 1 LIG1 -0.0544 26 C -2.4454 1.3043 2.9690 C.ar 1 LIG1 -0.0615 27 C -2.7266 1.9213 0.6382 C.ar 1 LIG1 -0.0615 28 C -3.0570 2.1061 1.9908 C.ar 1 LIG1 -0.0617 29 C -0.9893 -2.3150 7.2635 C.ar 1 LIG1 -0.0261 30 C -1.4351 -4.4650 8.3109 C.ar 1 LIG1 -0.0261 31 C -1.3863 -3.0615 8.3870 C.ar 1 LIG1 0.1234 32 H 0.8374 -5.7383 1.0031 H 1 LIG1 0.0462 33 H -1.4155 -2.6261 1.1060 H 1 LIG1 0.0324 34 H 0.8305 -3.0228 -0.9170 H 1 LIG1 0.0430 35 H -0.3339 -4.2458 -0.5080 H 1 LIG1 0.0430 36 H 1.2627 -0.6770 2.5088 H 1 LIG1 0.0291 37 H 0.0661 -1.8938 2.7988 H 1 LIG1 0.0291 38 H 2.2928 -2.9129 2.5146 H 1 LIG1 0.0427 39 H 2.4296 -2.2459 0.9356 H 1 LIG1 0.0427 40 H 1.6029 -6.4375 3.0290 H 1 LIG1 0.0281 41 H 2.6302 -5.0893 2.7020 H 1 LIG1 0.0281 42 H -1.5160 -4.8197 1.3670 H 1 LIG1 0.0281 43 H -1.0277 -6.2497 2.1788 H 1 LIG1 0.0281 44 H 1.8257 -5.1181 5.0697 H 1 LIG1 0.0284 45 H 1.3062 -3.6713 4.2646 H 1 LIG1 0.0284 46 H -1.2144 -3.5030 3.4372 H 1 LIG1 0.0284 47 H -2.2567 -4.8532 3.7345 H 1 LIG1 0.0284 48 H -2.3669 -3.0498 -1.0565 H 1 LIG1 0.0233 49 H -2.7067 -1.4235 -0.5372 H 1 LIG1 0.0233 50 H -1.4943 -1.7249 -1.7832 H 1 LIG1 0.0233 51 H -1.0750 -0.2560 3.3972 H 1 LIG1 0.0621 52 H -1.5728 0.8238 -0.7821 H 1 LIG1 0.0621 53 H -0.3399 -2.3752 5.2204 H 1 LIG1 0.0622 54 H -1.1394 -6.1999 7.0998 H 1 LIG1 0.0622 55 H 1.1395 0.0455 -2.0588 H 1 LIG1 0.2951 56 H -2.6972 1.4410 4.0104 H 1 LIG1 0.0618 57 H -3.1963 2.5306 -0.1199 H 1 LIG1 0.0618 58 H -3.7780 2.8578 2.2767 H 1 LIG1 0.0618 59 H -0.9501 -1.2371 7.3186 H 1 LIG1 0.0646 60 H -1.7394 -5.0401 9.1730 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE LEVOCABASTINE 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.0725 -4.8046 9.2336 F 1 LIG1 -0.2055 2 O -2.6056 1.2272 1.0630 O.3 1 LIG1 -0.4800 3 O -0.6432 0.8477 2.1730 O.2 1 LIG1 -0.2500 4 N -1.9523 -3.0777 2.3536 N.3 1 LIG1 -0.2991 5 N -2.5390 -5.8544 7.2184 N.1 1 LIG1 -0.1956 6 C -2.3439 -3.8344 3.5543 C.3 1 LIG1 0.0105 7 C -1.3654 -0.7915 0.4866 C.3 1 LIG1 0.0973 8 C -2.7035 -1.6149 0.4936 C.3 1 LIG1 -0.0112 9 C -3.0243 -2.1904 1.8927 C.3 1 LIG1 0.0031 10 C -0.2900 -1.7340 1.1130 C.3 1 LIG1 -0.0200 11 C -0.7018 -2.3302 2.4746 C.3 1 LIG1 0.0005 12 C -1.5747 -5.1709 3.6895 C.3 1 LIG1 -0.0356 13 C -2.4410 -3.0252 4.8745 C.3 1 LIG1 -0.0356 14 C -0.6443 -4.4932 5.9937 C.3 1 LIG1 0.0823 15 C -0.3458 -5.1310 4.6193 C.3 1 LIG1 -0.0290 16 C -1.1584 -3.0572 5.7284 C.3 1 LIG1 -0.0290 17 C -0.9778 -0.3286 -0.9408 C.ar 1 LIG1 -0.0303 18 C -2.7869 -2.7284 -0.5771 C.3 1 LIG1 -0.0599 19 C -1.4853 0.5001 1.3464 C.2 1 LIG1 0.3157 20 C 0.6227 -4.5389 6.8642 C.ar 1 LIG1 -0.0273 21 C -1.7065 -5.2562 6.6807 C.1 1 LIG1 0.0739 22 C -1.9457 0.2737 -1.7852 C.ar 1 LIG1 -0.0575 23 C 0.3421 -0.4671 -1.4427 C.ar 1 LIG1 -0.0575 24 C 1.3615 -3.3772 7.2018 C.ar 1 LIG1 -0.0544 25 C 1.0801 -5.7894 7.3437 C.ar 1 LIG1 -0.0544 26 C -1.6144 0.7081 -3.0826 C.ar 1 LIG1 -0.0615 27 C 0.6747 -0.0327 -2.7405 C.ar 1 LIG1 -0.0615 28 C -0.3027 0.5539 -3.5630 C.ar 1 LIG1 -0.0617 29 C 2.5198 -3.4685 7.9983 C.ar 1 LIG1 -0.0261 30 C 2.2378 -5.8809 8.1399 C.ar 1 LIG1 -0.0261 31 C 2.9589 -4.7193 8.4683 C.ar 1 LIG1 0.1234 32 H -3.3645 -4.1504 3.3334 H 1 LIG1 0.0462 33 H -3.5309 -0.9466 0.2559 H 1 LIG1 0.0324 34 H -3.9649 -2.7398 1.8396 H 1 LIG1 0.0430 35 H -3.1809 -1.3819 2.6068 H 1 LIG1 0.0430 36 H -0.0709 -2.5563 0.4311 H 1 LIG1 0.0291 37 H 0.6560 -1.2096 1.2534 H 1 LIG1 0.0291 38 H -0.8037 -1.5424 3.2202 H 1 LIG1 0.0427 39 H 0.0948 -2.9879 2.8122 H 1 LIG1 0.0427 40 H -2.2667 -5.9135 4.0884 H 1 LIG1 0.0281 41 H -1.2885 -5.5488 2.7070 H 1 LIG1 0.0281 42 H -2.7365 -1.9929 4.6907 H 1 LIG1 0.0281 43 H -3.2531 -3.4467 5.4675 H 1 LIG1 0.0281 44 H 0.0119 -6.1526 4.7519 H 1 LIG1 0.0284 45 H 0.4748 -4.6002 4.1394 H 1 LIG1 0.0284 46 H -0.3897 -2.4723 5.2258 H 1 LIG1 0.0284 47 H -1.3574 -2.5533 6.6751 H 1 LIG1 0.0284 48 H -3.7450 -3.2455 -0.5207 H 1 LIG1 0.0233 49 H -2.7010 -2.3395 -1.5907 H 1 LIG1 0.0233 50 H -2.0086 -3.4798 -0.4466 H 1 LIG1 0.0233 51 H -2.9608 0.4102 -1.4449 H 1 LIG1 0.0621 52 H 1.1306 -0.9048 -0.8519 H 1 LIG1 0.0621 53 H 1.0632 -2.3974 6.8642 H 1 LIG1 0.0622 54 H 0.5412 -6.6936 7.1008 H 1 LIG1 0.0622 55 H -2.6557 2.0175 1.5780 H 1 LIG1 0.2951 56 H -2.3687 1.1616 -3.7086 H 1 LIG1 0.0618 57 H 1.6849 -0.1491 -3.1046 H 1 LIG1 0.0618 58 H -0.0463 0.8871 -4.5579 H 1 LIG1 0.0618 59 H 3.0731 -2.5756 8.2492 H 1 LIG1 0.0646 60 H 2.5726 -6.8432 8.4982 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 19 1 3 2 55 1 4 3 19 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 21 3 9 6 12 1 10 6 13 1 11 6 32 1 12 7 8 1 13 7 10 1 14 7 17 1 15 7 19 1 16 8 9 1 17 8 18 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 40 1 28 12 41 1 29 13 16 1 30 13 42 1 31 13 43 1 32 14 15 1 33 14 16 1 34 14 20 1 35 14 21 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 17 22 ar 41 17 23 ar 42 18 48 1 43 18 49 1 44 18 50 1 45 20 24 ar 46 20 25 ar 47 22 26 ar 48 22 51 1 49 23 27 ar 50 23 52 1 51 24 29 ar 52 24 53 1 53 25 30 ar 54 25 54 1 55 26 28 ar 56 26 56 1 57 27 28 ar 58 27 57 1 59 28 58 1 60 29 31 ar 61 29 59 1 62 30 31 ar 63 30 60 1 @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.6542 -5.0493 1.1163 Cl 1 LIG1 -0.0409 2 O4* 0.1218 1.4984 -0.0108 O.3 1 LIG1 -0.3484 3 O3* 3.1829 0.3068 0.6567 O.3 1 LIG1 -0.3890 4 O5* 1.1043 4.3514 0.2513 O.3 1 LIG1 -0.3924 5 N -1.0779 -0.3689 -0.7416 N.ar 1 LIG1 -0.2878 6 N -2.8848 -0.4024 -2.1124 N.ar 1 LIG1 -0.2306 7 N -1.2612 -2.6279 0.2283 N.ar 1 LIG1 -0.1976 8 N -3.1557 -3.8228 -0.6320 N.ar 1 LIG1 -0.2006 9 N -4.6464 -2.9813 -2.1871 N.pl3 1 LIG1 -0.3413 10 C1* 0.1496 0.1141 -0.0502 C.3 1 LIG1 0.1408 11 C3* 2.3617 0.8359 -0.3662 C.3 1 LIG1 0.0876 12 C2* 1.3912 -0.2279 -0.8548 C.3 1 LIG1 0.0213 13 C4* 1.4563 1.9577 0.1966 C.3 1 LIG1 0.1100 14 C5* 1.6347 3.3011 -0.5293 C.3 1 LIG1 0.0729 15 C -1.6619 -1.6043 -0.5792 C.ar 1 LIG1 0.1688 16 C -1.8630 0.2820 -1.6693 C.ar 1 LIG1 0.1003 17 C -2.7907 -1.6141 -1.4398 C.ar 1 LIG1 0.1474 18 C -3.5519 -2.8078 -1.4343 C.ar 1 LIG1 0.1487 19 C -2.0665 -3.6922 0.1359 C.ar 1 LIG1 0.2264 20 H1* 0.1318 -0.3164 0.9528 H 1 LIG1 0.0840 21 H3* 2.9978 1.1807 -1.1823 H 1 LIG1 0.0621 22 H2*1 1.7076 -1.2580 -0.6849 H 1 LIG1 0.0335 23 H2*2 1.1805 -0.0872 -1.9162 H 1 LIG1 0.0335 24 H4* 1.6285 2.0766 1.2685 H 1 LIG1 0.0646 25 H5*1 2.6947 3.5115 -0.6752 H 1 LIG1 0.0584 26 H5*2 1.1681 3.2840 -1.5148 H 1 LIG1 0.0584 27 H -1.6527 1.2860 -2.0091 H 1 LIG1 0.1030 28 H3* 3.7149 -0.3841 0.2917 H 1 LIG1 0.2099 29 H5* 1.2330 5.1660 -0.2103 H 1 LIG1 0.2095 30 H -4.9600 -2.2364 -2.7928 H 1 LIG1 0.1438 31 H -5.1532 -3.8534 -2.1454 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.2684 -5.4728 -0.2125 Cl 1 LIG1 -0.0409 2 O4* 0.9968 0.9890 -1.4100 O.3 1 LIG1 -0.3484 3 O3* 1.8301 1.3551 2.0216 O.3 1 LIG1 -0.3890 4 O5* 1.1921 4.0456 -1.2833 O.3 1 LIG1 -0.3924 5 N -0.7854 -0.5006 -1.0673 N.ar 1 LIG1 -0.2878 6 N -2.9942 -0.0663 -1.3594 N.ar 1 LIG1 -0.2306 7 N -0.9035 -2.9258 -0.6428 N.ar 1 LIG1 -0.1976 8 N -3.1593 -3.7411 -0.7041 N.ar 1 LIG1 -0.2006 9 N -5.0204 -2.4316 -1.1165 N.pl3 1 LIG1 -0.3413 10 C1* 0.6930 -0.3005 -0.9688 C.3 1 LIG1 0.1408 11 C3* 1.9062 0.9062 0.6839 C.3 1 LIG1 0.0876 12 C2* 1.1362 -0.3888 0.4985 C.3 1 LIG1 0.0213 13 C4* 1.1912 1.8447 -0.2888 C.3 1 LIG1 0.1100 14 C5* 2.0258 3.0670 -0.6990 C.3 1 LIG1 0.0729 15 C -1.4407 -1.7019 -0.9151 C.ar 1 LIG1 0.1688 16 C -1.7802 0.4176 -1.3354 C.ar 1 LIG1 0.1003 17 C -2.8195 -1.4183 -1.0956 C.ar 1 LIG1 0.1474 18 C -3.6917 -2.5270 -0.9750 C.ar 1 LIG1 0.1487 19 C -1.8359 -3.8812 -0.5556 C.ar 1 LIG1 0.2264 20 H1* 1.1269 -1.0590 -1.6217 H 1 LIG1 0.0840 21 H3* 2.9479 0.7701 0.3890 H 1 LIG1 0.0621 22 H2*1 0.2618 -0.4272 1.1513 H 1 LIG1 0.0335 23 H2*2 1.7429 -1.2782 0.6704 H 1 LIG1 0.0335 24 H4* 0.2259 2.1435 0.1253 H 1 LIG1 0.0646 25 H5*1 2.4909 3.5146 0.1799 H 1 LIG1 0.0584 26 H5*2 2.8271 2.7892 -1.3844 H 1 LIG1 0.0584 27 H -1.5813 1.4646 -1.5146 H 1 LIG1 0.1030 28 H3* 2.2459 0.7155 2.5796 H 1 LIG1 0.2099 29 H5* 1.7216 4.7931 -1.5159 H 1 LIG1 0.2095 30 H -5.4386 -1.5348 -1.3191 H 1 LIG1 0.1438 31 H -5.5975 -3.2543 -1.0206 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1961 -5.2556 -0.0476 Cl 1 LIG1 -0.0409 2 O4* 0.1582 1.5193 0.8991 O.3 1 LIG1 -0.3484 3 O3* 3.4910 0.7753 -0.2100 O.3 1 LIG1 -0.3890 4 O5* 0.6139 3.7648 -1.0301 O.3 1 LIG1 -0.3924 5 N -1.0721 -0.1891 -0.1470 N.ar 1 LIG1 -0.2878 6 N -2.8229 0.0901 -1.5645 N.ar 1 LIG1 -0.2306 7 N -1.0445 -2.6514 -0.0209 N.ar 1 LIG1 -0.1976 8 N -2.7568 -3.6410 -1.3792 N.ar 1 LIG1 -0.2006 9 N -4.2742 -2.4513 -2.6561 N.pl3 1 LIG1 -0.3413 10 C1* 0.0600 0.1286 0.7738 C.3 1 LIG1 0.1408 11 C3* 2.3135 0.7596 0.5725 C.3 1 LIG1 0.0876 12 C2* 1.3826 -0.3677 0.1847 C.3 1 LIG1 0.0213 13 C4* 1.4157 1.9960 0.4159 C.3 1 LIG1 0.1100 14 C5* 1.2322 2.4957 -1.0346 C.3 1 LIG1 0.0729 15 C -1.5245 -1.4519 -0.4585 C.ar 1 LIG1 0.1688 16 C -1.9064 0.6687 -0.8342 C.ar 1 LIG1 0.1003 17 C -2.6135 -1.2656 -1.3494 C.ar 1 LIG1 0.1474 18 C -3.2344 -2.4512 -1.8114 C.ar 1 LIG1 0.1487 19 C -1.7203 -3.6863 -0.5326 C.ar 1 LIG1 0.2264 20 H1* -0.2057 -0.3315 1.7265 H 1 LIG1 0.0840 21 H3* 2.5940 0.6509 1.6214 H 1 LIG1 0.0621 22 H2*1 1.6629 -1.3356 0.6013 H 1 LIG1 0.0335 23 H2*2 1.2999 -0.4561 -0.9001 H 1 LIG1 0.0335 24 H4* 1.7843 2.8084 1.0438 H 1 LIG1 0.0646 25 H5*1 2.1982 2.6196 -1.5238 H 1 LIG1 0.0584 26 H5*2 0.6539 1.7983 -1.6402 H 1 LIG1 0.0584 27 H -1.8149 1.7444 -0.7815 H 1 LIG1 0.1030 28 H3* 3.2511 0.8108 -1.1232 H 1 LIG1 0.2099 29 H5* 0.5411 4.0693 -1.9219 H 1 LIG1 0.2095 30 H -4.6477 -1.5743 -2.9899 H 1 LIG1 0.1438 31 H -4.6808 -3.3260 -2.9541 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.4472 -5.3299 0.3145 Cl 1 LIG1 -0.0409 2 O4* 1.0830 0.9751 -1.2244 O.3 1 LIG1 -0.3484 3 O3* 2.9672 1.0119 1.0430 O.3 1 LIG1 -0.3890 4 O5* 0.9601 4.0632 -1.1547 O.3 1 LIG1 -0.3924 5 N -0.7375 -0.5029 -1.0614 N.ar 1 LIG1 -0.2878 6 N -2.8755 -0.0976 -1.7112 N.ar 1 LIG1 -0.2306 7 N -0.9687 -2.8581 -0.3690 N.ar 1 LIG1 -0.1976 8 N -3.2142 -3.6595 -0.6358 N.ar 1 LIG1 -0.2006 9 N -4.9714 -2.3993 -1.4558 N.pl3 1 LIG1 -0.3413 10 C1* 0.7233 -0.3040 -0.7977 C.3 1 LIG1 0.1408 11 C3* 1.5516 1.0226 1.0242 C.3 1 LIG1 0.0876 12 C2* 1.0076 -0.3643 0.7131 C.3 1 LIG1 0.0213 13 C4* 1.0067 1.8769 -0.1261 C.3 1 LIG1 0.1100 14 C5* 1.7736 3.1795 -0.4120 C.3 1 LIG1 0.0729 15 C -1.4354 -1.6730 -0.8574 C.ar 1 LIG1 0.1688 16 C -1.6642 0.3766 -1.5847 C.ar 1 LIG1 0.1003 17 C -2.7702 -1.4058 -1.2588 C.ar 1 LIG1 0.1474 18 C -3.6766 -2.4850 -1.1231 C.ar 1 LIG1 0.1487 19 C -1.9263 -3.7892 -0.2935 C.ar 1 LIG1 0.2264 20 H1* 1.2182 -1.0800 -1.3829 H 1 LIG1 0.0840 21 H3* 1.2012 1.3845 1.9914 H 1 LIG1 0.0621 22 H2*1 0.0853 -0.5497 1.2657 H 1 LIG1 0.0335 23 H2*2 1.7109 -1.1661 0.9415 H 1 LIG1 0.0335 24 H4* -0.0406 2.1012 0.0857 H 1 LIG1 0.0646 25 H5*1 2.0289 3.6772 0.5241 H 1 LIG1 0.0584 26 H5*2 2.7057 2.9854 -0.9435 H 1 LIG1 0.0584 27 H -1.4180 1.3886 -1.8733 H 1 LIG1 0.1030 28 H3* 3.2770 0.7165 0.2001 H 1 LIG1 0.2099 29 H5* 1.4461 4.8579 -1.3145 H 1 LIG1 0.2095 30 H -5.3373 -1.5322 -1.8225 H 1 LIG1 0.1438 31 H -5.5753 -3.1998 -1.3398 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.9119 -4.5632 1.7371 Cl 1 LIG1 -0.0409 2 O4* 0.0445 1.6262 -0.4971 O.3 1 LIG1 -0.3484 3 O3* 2.9051 0.7131 0.6458 O.3 1 LIG1 -0.3890 4 O5* 1.6882 3.2144 1.4430 O.3 1 LIG1 -0.3924 5 N -1.0917 -0.3630 -0.9796 N.ar 1 LIG1 -0.2878 6 N -2.7852 -0.6676 -2.4576 N.ar 1 LIG1 -0.2306 7 N -1.3987 -2.3760 0.4108 N.ar 1 LIG1 -0.1976 8 N -3.2447 -3.7122 -0.3401 N.ar 1 LIG1 -0.2006 9 N -4.5899 -3.1988 -2.1498 N.pl3 1 LIG1 -0.3413 10 C1* 0.0876 0.2468 -0.3044 C.3 1 LIG1 0.1408 11 C3* 2.3250 0.8951 -0.6315 C.3 1 LIG1 0.0876 12 C2* 1.3832 -0.2512 -0.9419 C.3 1 LIG1 0.0213 13 C4* 1.3680 2.1012 -0.7329 C.3 1 LIG1 0.1100 14 C5* 1.6750 3.3992 0.0421 C.3 1 LIG1 0.0729 15 C -1.7127 -1.5367 -0.6175 C.ar 1 LIG1 0.1688 16 C -1.7871 0.0878 -2.0812 C.ar 1 LIG1 0.1003 17 C -2.7702 -1.7167 -1.5473 C.ar 1 LIG1 0.1474 18 C -3.5547 -2.8805 -1.3613 C.ar 1 LIG1 0.1487 19 C -2.2167 -3.4328 0.4713 C.ar 1 LIG1 0.2264 20 H1* -0.0050 0.0032 0.7553 H 1 LIG1 0.0840 21 H3* 3.1317 0.9637 -1.3621 H 1 LIG1 0.0621 22 H2*1 1.6850 -1.2174 -0.5356 H 1 LIG1 0.0335 23 H2*2 1.2435 -0.3445 -2.0202 H 1 LIG1 0.0335 24 H4* 1.3560 2.3787 -1.7882 H 1 LIG1 0.0646 25 H5*1 2.6469 3.7888 -0.2618 H 1 LIG1 0.0584 26 H5*2 0.9362 4.1630 -0.2016 H 1 LIG1 0.0584 27 H -1.5288 1.0000 -2.5997 H 1 LIG1 0.1030 28 H3* 3.4504 -0.0585 0.6248 H 1 LIG1 0.2099 29 H5* 1.8984 4.0383 1.8549 H 1 LIG1 0.2095 30 H -4.8389 -2.5918 -2.9177 H 1 LIG1 0.1438 31 H -5.1169 -4.0416 -1.9733 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.4086 -5.4438 0.0548 Cl 1 LIG1 -0.0409 2 O4* 1.2036 0.6523 -1.4979 O.3 1 LIG1 -0.3484 3 O3* 2.2608 2.0621 1.6261 O.3 1 LIG1 -0.3890 4 O5* 0.4616 3.3225 -0.3762 O.3 1 LIG1 -0.3924 5 N -0.7415 -0.5201 -0.9511 N.ar 1 LIG1 -0.2878 6 N -2.8658 -0.0964 -1.6236 N.ar 1 LIG1 -0.2306 7 N -0.9515 -2.9213 -0.4294 N.ar 1 LIG1 -0.1976 8 N -3.1715 -3.7363 -0.8353 N.ar 1 LIG1 -0.2006 9 N -4.9236 -2.4462 -1.6189 N.pl3 1 LIG1 -0.3413 10 C1* 0.6905 -0.2936 -0.6117 C.3 1 LIG1 0.1408 11 C3* 2.1293 1.0401 0.6568 C.3 1 LIG1 0.0876 12 C2* 0.8160 0.2988 0.7878 C.3 1 LIG1 0.0213 13 C4* 2.0921 1.5292 -0.8056 C.3 1 LIG1 0.1100 14 C5* 1.6434 2.9830 -1.0727 C.3 1 LIG1 0.0729 15 C -1.4223 -1.7120 -0.8497 C.ar 1 LIG1 0.1688 16 C -1.6698 0.3876 -1.4146 C.ar 1 LIG1 0.1003 17 C -2.7487 -1.4355 -1.2736 C.ar 1 LIG1 0.1474 18 C -3.6388 -2.5363 -1.2503 C.ar 1 LIG1 0.1487 19 C -1.8941 -3.8703 -0.4565 C.ar 1 LIG1 0.2264 20 H1* 1.1948 -1.2534 -0.7341 H 1 LIG1 0.0840 21 H3* 2.9511 0.3325 0.7775 H 1 LIG1 0.0621 22 H2*1 -0.0121 0.9849 0.9734 H 1 LIG1 0.0335 23 H2*2 0.8164 -0.4807 1.5502 H 1 LIG1 0.0335 24 H4* 3.0837 1.4032 -1.2421 H 1 LIG1 0.0646 25 H5*1 2.4261 3.6727 -0.7559 H 1 LIG1 0.0584 26 H5*2 1.4932 3.1457 -2.1402 H 1 LIG1 0.0584 27 H -1.4286 1.4261 -1.5926 H 1 LIG1 0.1030 28 H3* 2.2852 1.6641 2.4834 H 1 LIG1 0.2099 29 H5* 0.6315 3.2221 0.5493 H 1 LIG1 0.2095 30 H -5.2930 -1.5598 -1.9318 H 1 LIG1 0.1438 31 H -5.5163 -3.2626 -1.5832 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2340 -4.3366 1.9558 Cl 1 LIG1 -0.0409 2 O4* 0.0030 1.6546 -0.5074 O.3 1 LIG1 -0.3484 3 O3* 3.4477 0.9837 -1.0790 O.3 1 LIG1 -0.3890 4 O5* 1.5158 3.0223 1.7052 O.3 1 LIG1 -0.3924 5 N -1.0655 -0.3732 -0.9805 N.ar 1 LIG1 -0.2878 6 N -2.5795 -0.7982 -2.6152 N.ar 1 LIG1 -0.2306 7 N -1.5502 -2.2654 0.5242 N.ar 1 LIG1 -0.1976 8 N -3.3090 -3.6593 -0.3247 N.ar 1 LIG1 -0.2006 9 N -4.4309 -3.2963 -2.3142 N.pl3 1 LIG1 -0.3413 10 C1* 0.0333 0.2907 -0.2256 C.3 1 LIG1 0.1408 11 C3* 2.2697 0.9480 -0.2988 C.3 1 LIG1 0.0876 12 C2* 1.3893 -0.2165 -0.6997 C.3 1 LIG1 0.0213 13 C4* 1.3418 2.1452 -0.5727 C.3 1 LIG1 0.1100 14 C5* 1.5152 3.3751 0.3366 C.3 1 LIG1 0.0729 15 C -1.7351 -1.5134 -0.5986 C.ar 1 LIG1 0.1688 16 C -1.6248 -0.0142 -2.1882 C.ar 1 LIG1 0.1003 17 C -2.6795 -1.7693 -1.6270 C.ar 1 LIG1 0.1474 18 C -3.4910 -2.9142 -1.4394 C.ar 1 LIG1 0.1487 19 C -2.3794 -3.3140 0.5752 C.ar 1 LIG1 0.2264 20 H1* -0.1637 0.1082 0.8322 H 1 LIG1 0.0840 21 H3* 2.5259 0.8640 0.7578 H 1 LIG1 0.0621 22 H2*1 1.6517 -1.1612 -0.2225 H 1 LIG1 0.0335 23 H2*2 1.3702 -0.3471 -1.7833 H 1 LIG1 0.0335 24 H4* 1.4724 2.4652 -1.6078 H 1 LIG1 0.0646 25 H5*1 2.4640 3.8645 0.1148 H 1 LIG1 0.0584 26 H5*2 0.7270 4.1044 0.1479 H 1 LIG1 0.0584 27 H -1.2998 0.8527 -2.7456 H 1 LIG1 0.1030 28 H3* 3.2061 1.0267 -1.9916 H 1 LIG1 0.2099 29 H5* 1.6262 3.8079 2.2191 H 1 LIG1 0.2095 30 H -4.5835 -2.7545 -3.1529 H 1 LIG1 0.1438 31 H -4.9824 -4.1220 -2.1322 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE CLADRIBINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1010 -5.4759 -0.3709 Cl 1 LIG1 -0.0409 2 O4* 0.9483 0.9211 -1.3582 O.3 1 LIG1 -0.3484 3 O3* 3.0821 0.4535 1.0868 O.3 1 LIG1 -0.3890 4 O5* 0.5423 3.6242 -0.2005 O.3 1 LIG1 -0.3924 5 N -0.8790 -0.4332 -0.8445 N.ar 1 LIG1 -0.2878 6 N -3.0577 -0.1220 -1.3928 N.ar 1 LIG1 -0.2306 7 N -0.8709 -2.8861 -0.5867 N.ar 1 LIG1 -0.1976 8 N -3.0333 -3.8385 -1.0036 N.ar 1 LIG1 -0.2006 9 N -4.9165 -2.6252 -1.5777 N.pl3 1 LIG1 -0.3413 10 C1* 0.5432 -0.1211 -0.5338 C.3 1 LIG1 0.1408 11 C3* 1.9377 1.2337 0.7949 C.3 1 LIG1 0.0876 12 C2* 0.6793 0.3911 0.8949 C.3 1 LIG1 0.0213 13 C4* 1.9475 1.6816 -0.6819 C.3 1 LIG1 0.1100 14 C5* 1.6724 3.1771 -0.9233 C.3 1 LIG1 0.0729 15 C -1.4558 -1.6829 -0.8529 C.ar 1 LIG1 0.1688 16 C -1.8966 0.4366 -1.1731 C.ar 1 LIG1 0.1003 17 C -2.8174 -1.4762 -1.1975 C.ar 1 LIG1 0.1474 18 C -3.6138 -2.6448 -1.2660 C.ar 1 LIG1 0.1487 19 C -1.7340 -3.9034 -0.6865 C.ar 1 LIG1 0.2264 20 H1* 1.1148 -1.0279 -0.7375 H 1 LIG1 0.0840 21 H3* 1.9142 2.0721 1.4919 H 1 LIG1 0.0621 22 H2*1 -0.1759 1.0248 1.1351 H 1 LIG1 0.0335 23 H2*2 0.7302 -0.4277 1.6137 H 1 LIG1 0.0335 24 H4* 2.9056 1.4351 -1.1425 H 1 LIG1 0.0646 25 H5*1 2.5319 3.7656 -0.6012 H 1 LIG1 0.0584 26 H5*2 1.5296 3.3750 -1.9860 H 1 LIG1 0.0584 27 H -1.7464 1.5048 -1.2432 H 1 LIG1 0.1030 28 H3* 3.1263 -0.2661 0.4760 H 1 LIG1 0.2099 29 H5* 0.4172 4.5447 -0.3759 H 1 LIG1 0.2095 30 H -5.3698 -1.7449 -1.7771 H 1 LIG1 0.1438 31 H -5.4392 -3.4882 -1.6124 H 1 LIG1 0.1438 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 28 1 5 3 11 1 6 4 14 1 7 4 29 1 8 5 15 ar 9 5 16 ar 10 5 10 1 11 6 16 ar 12 6 17 ar 13 7 15 ar 14 7 19 ar 15 8 18 ar 16 8 19 ar 17 9 18 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 20 1 22 11 12 1 23 11 13 1 24 11 21 1 25 12 22 1 26 12 23 1 27 13 14 1 28 13 24 1 29 14 25 1 30 14 26 1 31 15 17 ar 32 16 27 1 33 17 18 ar @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8572 -5.6015 -3.2471 S.3 1 UNK1 -0.1408 2 S 2.0121 -5.5129 -0.3515 S.3 1 UNK1 -0.1408 3 O -0.7477 -1.0045 -1.1960 O.2 1 UNK1 -0.2739 4 O 2.2486 -0.5447 -2.9323 O.3 1 UNK1 -0.4793 5 O 2.4705 -0.0508 -0.7391 O.2 1 UNK1 -0.2489 6 O -3.9290 -1.3141 -4.8522 O.3 0 UNK0 -0.4638 7 O -5.2269 -3.0278 -4.0727 O.2 0 UNK0 -0.2491 8 N 0.5188 -2.7819 -1.8010 N.am 1 UNK1 -0.2845 9 N -1.7128 -3.0193 -3.8589 N.3 1 UNK1 -0.2937 10 C 2.0979 -4.6105 -1.9302 C.3 1 UNK1 0.0798 11 C 2.8554 -3.3084 -1.7229 C.3 1 UNK1 0.0015 12 C 1.7977 -2.3104 -1.2301 C.3 1 UNK1 0.1249 13 C 0.6931 -4.1404 -2.3322 C.3 1 UNK1 0.0394 14 C -0.6526 -2.0873 -1.7749 C.2 1 UNK1 0.2331 15 C 3.7123 -6.7153 -2.1094 C.3 1 UNK1 0.0041 16 C 2.7566 -7.0479 -0.9625 C.3 1 UNK1 0.0041 17 C 2.2008 -0.8747 -1.6095 C.2 1 UNK1 0.3255 18 C -1.9353 -2.6285 -2.4472 C.3 1 UNK1 0.0827 19 C -2.8719 -3.4309 -4.6862 C.3 0 UNK0 0.1067 20 C -2.6149 -3.7097 -1.5799 C.3 1 UNK1 -0.0411 21 C -3.1300 -4.9536 -4.5649 C.3 0 UNK0 -0.0232 22 C -3.9316 -5.5490 -5.7371 C.3 0 UNK0 -0.0258 23 C -4.1559 -2.5913 -4.4980 C.2 0 UNK0 0.3243 24 C -4.1332 -7.0445 -5.5862 C.ar 0 UNK0 -0.0473 25 C -5.2450 -7.5394 -4.8726 C.ar 0 UNK0 -0.0586 26 C -3.2077 -7.9467 -6.1517 C.ar 0 UNK0 -0.0586 27 C -4.9677 -0.3568 -4.7337 C.3 0 UNK0 0.0897 28 C -5.4314 -8.9281 -4.7277 C.ar 0 UNK0 -0.0615 29 C -3.3947 -9.3353 -6.0066 C.ar 0 UNK0 -0.0615 30 C -4.5067 -9.8262 -5.2950 C.ar 0 UNK0 -0.0617 31 C -4.4317 1.0202 -5.1323 C.3 0 UNK0 -0.0306 32 H 3.6876 -3.4097 -1.0251 H 1 UNK1 0.0311 33 H 3.2776 -2.9829 -2.6756 H 1 UNK1 0.0311 34 H 1.7133 -2.3767 -0.1444 H 1 UNK1 0.0617 35 H -0.0636 -4.8371 -1.9787 H 1 UNK1 0.0487 36 H 0.6215 -4.0963 -3.4190 H 1 UNK1 0.0487 37 H 4.0450 -7.6122 -2.6320 H 1 UNK1 0.0385 38 H 4.5974 -6.2080 -1.7242 H 1 UNK1 0.0385 39 H 3.2625 -7.5733 -0.1524 H 1 UNK1 0.0385 40 H 1.9574 -7.6951 -1.3250 H 1 UNK1 0.0385 41 H -2.6092 -1.7707 -2.4487 H 1 UNK1 0.0554 42 H -1.2019 -2.2883 -4.3340 H 1 UNK1 0.1234 43 H -2.5483 -3.2766 -5.7164 H 0 UNK0 0.0576 44 H -3.6845 -3.7558 -1.7823 H 1 UNK1 0.0249 45 H -2.2107 -4.7053 -1.7529 H 1 UNK1 0.0249 46 H -2.5128 -3.4924 -0.5158 H 1 UNK1 0.0249 47 H -2.1715 -5.4722 -4.5105 H 0 UNK0 0.0289 48 H -3.6456 -5.1853 -3.6335 H 0 UNK0 0.0289 49 H 2.5000 0.3566 -3.0624 H 1 UNK1 0.2951 50 H -4.9091 -5.0735 -5.8200 H 0 UNK0 0.0314 51 H -3.4174 -5.3536 -6.6790 H 0 UNK0 0.0314 52 H -5.9560 -6.8549 -4.4332 H 0 UNK0 0.0620 53 H -2.3514 -7.5766 -6.6965 H 0 UNK0 0.0620 54 H -5.8037 -0.6363 -5.3763 H 0 UNK0 0.0694 55 H -5.3343 -0.3313 -3.7065 H 0 UNK0 0.0694 56 H -6.2835 -9.3041 -4.1808 H 0 UNK0 0.0618 57 H -2.6847 -10.0238 -6.4405 H 0 UNK0 0.0618 58 H -4.6497 -10.8910 -5.1836 H 0 UNK0 0.0618 59 H -5.2108 1.7781 -5.0498 H 0 UNK0 0.0262 60 H -3.6042 1.3198 -4.4886 H 0 UNK0 0.0262 61 H -4.0740 1.0190 -6.1622 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8238 -5.2221 -3.1868 S.3 1 UNK1 -0.1408 2 S 2.2952 -5.9130 -0.3040 S.3 1 UNK1 -0.1408 3 O -0.1517 -0.7819 -2.7555 O.2 1 UNK1 -0.2739 4 O 1.7390 -0.8613 0.1630 O.3 1 UNK1 -0.4793 5 O 2.9023 0.0345 -1.5539 O.2 1 UNK1 -0.2489 6 O -3.9965 -2.2285 -5.1078 O.3 0 UNK0 -0.4638 7 O -5.2152 -3.1729 -3.4196 O.2 0 UNK0 -0.2491 8 N 0.7747 -2.7257 -2.0491 N.am 1 UNK1 -0.2845 9 N -1.7445 -3.5851 -3.6865 N.3 1 UNK1 -0.2937 10 C 2.1818 -4.6377 -1.5873 C.3 1 UNK1 0.0798 11 C 2.9121 -3.3706 -1.1736 C.3 1 UNK1 0.0015 12 C 2.1577 -2.2328 -1.8770 C.3 1 UNK1 0.1249 13 C 0.7320 -4.1662 -1.7656 C.3 1 UNK1 0.0394 14 C -0.2815 -1.9700 -2.4590 C.2 1 UNK1 0.2331 15 C 3.1451 -6.9289 -2.6634 C.3 1 UNK1 0.0041 16 C 2.2322 -7.2783 -1.4859 C.3 1 UNK1 0.0041 17 C 2.2997 -0.9249 -1.0789 C.2 1 UNK1 0.3255 18 C -1.6970 -2.5717 -2.6076 C.3 1 UNK1 0.0827 19 C -3.0534 -4.1514 -4.0915 C.3 0 UNK0 0.1067 20 C -2.2786 -3.0430 -1.2582 C.3 1 UNK1 -0.0411 21 C -3.3931 -5.4201 -3.2638 C.3 0 UNK0 -0.0232 22 C -4.5047 -6.3213 -3.8438 C.3 0 UNK0 -0.0258 23 C -4.2249 -3.1459 -4.1521 C.2 0 UNK0 0.3243 24 C -4.2179 -6.8149 -5.2510 C.ar 0 UNK0 -0.0473 25 C -3.2622 -7.8307 -5.4631 C.ar 0 UNK0 -0.0586 26 C -4.9007 -6.2574 -6.3531 C.ar 0 UNK0 -0.0586 27 C -4.9371 -1.1905 -5.3247 C.3 0 UNK0 0.0897 28 C -2.9898 -8.2847 -6.7683 C.ar 0 UNK0 -0.0615 29 C -4.6273 -6.7113 -7.6580 C.ar 0 UNK0 -0.0615 30 C -3.6720 -7.7250 -7.8659 C.ar 0 UNK0 -0.0617 31 C -4.4179 -0.2623 -6.4251 C.3 0 UNK0 -0.0306 32 H 2.8532 -3.2602 -0.0891 H 1 UNK1 0.0311 33 H 3.9711 -3.3897 -1.4342 H 1 UNK1 0.0311 34 H 2.5749 -2.0828 -2.8738 H 1 UNK1 0.0617 35 H 0.1929 -4.3050 -0.8292 H 1 UNK1 0.0487 36 H 0.2241 -4.7497 -2.5319 H 1 UNK1 0.0487 37 H 3.0082 -7.6148 -3.4995 H 1 UNK1 0.0385 38 H 4.1877 -6.9975 -2.3516 H 1 UNK1 0.0385 39 H 2.5290 -8.2116 -1.0072 H 1 UNK1 0.0385 40 H 1.2039 -7.3940 -1.8301 H 1 UNK1 0.0385 41 H -2.3093 -1.7250 -2.9209 H 1 UNK1 0.0554 42 H -1.2652 -3.2297 -4.5021 H 1 UNK1 0.1234 43 H -2.8920 -4.4977 -5.1122 H 0 UNK0 0.0576 44 H -3.3678 -3.0141 -1.2722 H 1 UNK1 0.0249 45 H -1.9874 -4.0628 -1.0124 H 1 UNK1 0.0249 46 H -1.9614 -2.3987 -0.4371 H 1 UNK1 0.0249 47 H -2.4891 -6.0223 -3.1620 H 0 UNK0 0.0289 48 H -3.6776 -5.1484 -2.2485 H 0 UNK0 0.0289 49 H 1.8732 -0.0189 0.5687 H 1 UNK1 0.2951 50 H -4.6356 -7.1902 -3.1979 H 0 UNK0 0.0314 51 H -5.4631 -5.8018 -3.8315 H 0 UNK0 0.0314 52 H -2.7343 -8.2620 -4.6251 H 0 UNK0 0.0620 53 H -5.6320 -5.4767 -6.2018 H 0 UNK0 0.0620 54 H -5.8985 -1.6167 -5.6142 H 0 UNK0 0.0694 55 H -5.0888 -0.6281 -4.4023 H 0 UNK0 0.0694 56 H -2.2569 -9.0619 -6.9274 H 0 UNK0 0.0618 57 H -5.1501 -6.2812 -8.4996 H 0 UNK0 0.0618 58 H -3.4625 -8.0729 -8.8667 H 0 UNK0 0.0618 59 H -5.1226 0.5478 -6.6132 H 0 UNK0 0.0262 60 H -3.4634 0.1832 -6.1438 H 0 UNK0 0.0262 61 H -4.2741 -0.8045 -7.3601 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.7292 -5.9465 -4.1191 S.3 1 UNK1 -0.1408 2 S 2.6634 -5.2342 -1.3448 S.3 1 UNK1 -0.1408 3 O -1.2341 -1.5113 -1.0051 O.2 1 UNK1 -0.2739 4 O 0.0736 -1.1483 -4.2049 O.3 1 UNK1 -0.4793 5 O 1.3356 -0.0308 -2.7005 O.2 1 UNK1 -0.2489 6 O -3.6234 -1.2214 -4.3429 O.3 0 UNK0 -0.4638 7 O -4.8787 -2.8820 -5.2913 O.2 0 UNK0 -0.2491 8 N -0.0412 -3.1843 -1.9656 N.am 1 UNK1 -0.2845 9 N -3.4690 -3.1915 -2.2115 N.3 1 UNK1 -0.2937 10 C 1.6199 -4.7553 -2.7508 C.3 1 UNK1 0.0798 11 C 1.9935 -3.3534 -3.2113 C.3 1 UNK1 0.0015 12 C 1.1540 -2.4060 -2.3421 C.3 1 UNK1 0.1249 13 C 0.1661 -4.6015 -2.2803 C.3 1 UNK1 0.0394 14 C -1.1612 -2.6810 -1.3845 C.2 1 UNK1 0.2331 15 C 2.8204 -7.1241 -3.2755 C.3 1 UNK1 0.0041 16 C 2.6342 -6.9921 -1.7624 C.3 1 UNK1 0.0041 17 C 0.8656 -1.0949 -3.0950 C.2 1 UNK1 0.3255 18 C -2.4232 -3.5637 -1.2371 C.3 1 UNK1 0.0827 19 C -3.1380 -3.4209 -3.6338 C.3 0 UNK0 0.1067 20 C -2.9951 -3.4501 0.1861 C.3 1 UNK1 -0.0411 21 C -3.3042 -4.9144 -4.0129 C.3 0 UNK0 -0.0232 22 C -2.6552 -5.2890 -5.3580 C.3 0 UNK0 -0.0258 23 C -3.9887 -2.5028 -4.5280 C.2 0 UNK0 0.3243 24 C -2.7361 -6.7779 -5.6336 C.ar 0 UNK0 -0.0473 25 C -3.7898 -7.2998 -6.4130 C.ar 0 UNK0 -0.0586 26 C -1.7600 -7.6486 -5.1050 C.ar 0 UNK0 -0.0586 27 C -4.2725 -0.1904 -5.0667 C.3 0 UNK0 0.0897 28 C -3.8641 -8.6837 -6.6651 C.ar 0 UNK0 -0.0615 29 C -1.8346 -9.0321 -5.3575 C.ar 0 UNK0 -0.0615 30 C -2.8863 -9.5499 -6.1382 C.ar 0 UNK0 -0.0617 31 C -3.6389 1.1533 -4.6982 C.3 0 UNK0 -0.0306 32 H 3.0625 -3.1526 -3.1296 H 1 UNK1 0.0311 33 H 1.7304 -3.2406 -4.2649 H 1 UNK1 0.0311 34 H 1.6965 -2.1754 -1.4240 H 1 UNK1 0.0617 35 H -0.0426 -5.2454 -1.4246 H 1 UNK1 0.0487 36 H -0.5204 -4.8804 -3.0791 H 1 UNK1 0.0487 37 H 2.6229 -8.1390 -3.6210 H 1 UNK1 0.0385 38 H 3.8502 -6.8828 -3.5405 H 1 UNK1 0.0385 39 H 3.4072 -7.5281 -1.2116 H 1 UNK1 0.0385 40 H 1.6692 -7.4049 -1.4663 H 1 UNK1 0.0385 41 H -2.1857 -4.6151 -1.3712 H 1 UNK1 0.0554 42 H -3.7484 -2.2312 -2.0640 H 1 UNK1 0.1234 43 H -2.1012 -3.1425 -3.8175 H 0 UNK0 0.0576 44 H -3.8428 -4.1230 0.3192 H 1 UNK1 0.0249 45 H -2.2481 -3.7171 0.9347 H 1 UNK1 0.0249 46 H -3.3416 -2.4395 0.4071 H 1 UNK1 0.0249 47 H -2.8532 -5.5424 -3.2461 H 0 UNK0 0.0289 48 H -4.3606 -5.1880 -4.0209 H 0 UNK0 0.0289 49 H -0.0507 -0.2954 -4.5915 H 1 UNK1 0.2951 50 H -3.1262 -4.7497 -6.1801 H 0 UNK0 0.0314 51 H -1.6056 -4.9918 -5.3614 H 0 UNK0 0.0314 52 H -4.5440 -6.6408 -6.8180 H 0 UNK0 0.0620 53 H -0.9536 -7.2578 -4.5023 H 0 UNK0 0.0620 54 H -4.1746 -0.3696 -6.1383 H 0 UNK0 0.0694 55 H -5.3368 -0.1832 -4.8279 H 0 UNK0 0.0694 56 H -4.6716 -9.0807 -7.2624 H 0 UNK0 0.0618 57 H -1.0854 -9.6959 -4.9516 H 0 UNK0 0.0618 58 H -2.9439 -10.6109 -6.3316 H 0 UNK0 0.0618 59 H -4.1174 1.9692 -5.2400 H 0 UNK0 0.0262 60 H -3.7402 1.3551 -3.6316 H 0 UNK0 0.0262 61 H -2.5766 1.1662 -4.9434 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.8293 -5.1361 -4.3127 S.3 1 UNK1 -0.1408 2 S 2.3780 -6.7578 -1.8468 S.3 1 UNK1 -0.1408 3 O -1.0753 -1.6553 -1.3549 O.2 1 UNK1 -0.2739 4 O 1.7616 -2.2837 0.5256 O.3 1 UNK1 -0.4793 5 O 2.1631 -0.7011 -1.0357 O.2 1 UNK1 -0.2489 6 O -4.3746 -1.4566 -5.2808 O.3 0 UNK0 -0.4638 7 O -5.7089 -2.1948 -3.5770 O.2 0 UNK0 -0.2491 8 N 0.1748 -3.5029 -1.7827 N.am 1 UNK1 -0.2845 9 N -3.4673 -3.0704 -2.1185 N.3 1 UNK1 -0.2937 10 C 1.7571 -5.1862 -2.4957 C.3 1 UNK1 0.0798 11 C 2.5141 -4.0030 -1.9124 C.3 1 UNK1 0.0015 12 C 1.4967 -2.8527 -1.8872 C.3 1 UNK1 0.1249 13 C 0.3106 -4.9411 -2.0461 C.3 1 UNK1 0.0394 14 C -1.0016 -2.8740 -1.5197 C.2 1 UNK1 0.2331 15 C 2.2176 -6.8941 -4.5496 C.3 1 UNK1 0.0041 16 C 1.8295 -7.6857 -3.2966 C.3 1 UNK1 0.0041 17 C 1.8362 -1.8544 -0.7670 C.2 1 UNK1 0.3255 18 C -2.3138 -3.6907 -1.4306 C.3 1 UNK1 0.0827 19 C -3.2900 -2.6269 -3.5224 C.3 0 UNK0 0.1067 20 C -2.6691 -3.9320 0.0440 C.3 1 UNK1 -0.0411 21 C -2.6952 -3.7262 -4.4431 C.3 0 UNK0 -0.0232 22 C -3.5369 -5.0090 -4.5764 C.3 0 UNK0 -0.0258 23 C -4.6036 -2.0773 -4.1097 C.2 0 UNK0 0.3243 24 C -2.7998 -6.0779 -5.3602 C.ar 0 UNK0 -0.0473 25 C -2.0600 -7.0707 -4.6834 C.ar 0 UNK0 -0.0586 26 C -2.8367 -6.0735 -6.7703 C.ar 0 UNK0 -0.0586 27 C -5.4567 -0.8876 -5.9985 C.3 0 UNK0 0.0897 28 C -1.3647 -8.0546 -5.4130 C.ar 0 UNK0 -0.0615 29 C -2.1387 -7.0562 -7.4991 C.ar 0 UNK0 -0.0615 30 C -1.4026 -8.0468 -6.8206 C.ar 0 UNK0 -0.0617 31 C -4.9346 -0.2865 -7.3056 C.3 0 UNK0 -0.0306 32 H 2.8409 -4.2497 -0.9004 H 1 UNK1 0.0311 33 H 3.4093 -3.7524 -2.4829 H 1 UNK1 0.0311 34 H 1.5219 -2.3270 -2.8429 H 1 UNK1 0.0617 35 H 0.0960 -5.4746 -1.1187 H 1 UNK1 0.0487 36 H -0.3813 -5.3073 -2.8031 H 1 UNK1 0.0487 37 H 1.7169 -7.2763 -5.4394 H 1 UNK1 0.0385 38 H 3.2913 -6.9809 -4.7177 H 1 UNK1 0.0385 39 H 2.2643 -8.6852 -3.2994 H 1 UNK1 0.0385 40 H 0.7464 -7.7966 -3.2428 H 1 UNK1 0.0385 41 H -2.1908 -4.6731 -1.8764 H 1 UNK1 0.0554 42 H -3.8523 -2.3214 -1.5602 H 1 UNK1 0.1234 43 H -2.5868 -1.7937 -3.5209 H 0 UNK0 0.0576 44 H -2.8673 -2.9959 0.5681 H 1 UNK1 0.0249 45 H -3.5580 -4.5571 0.1353 H 1 UNK1 0.0249 46 H -1.8592 -4.4410 0.5683 H 1 UNK1 0.0249 47 H -2.5301 -3.3149 -5.4399 H 0 UNK0 0.0289 48 H -1.6968 -3.9858 -4.0983 H 0 UNK0 0.0289 49 H 1.9802 -1.5990 1.1387 H 1 UNK1 0.2951 50 H -3.7893 -5.4056 -3.5927 H 0 UNK0 0.0314 51 H -4.4849 -4.7960 -5.0716 H 0 UNK0 0.0314 52 H -2.0220 -7.0794 -3.6038 H 0 UNK0 0.0620 53 H -3.3966 -5.3137 -7.2958 H 0 UNK0 0.0620 54 H -6.2044 -1.6530 -6.2116 H 0 UNK0 0.0694 55 H -5.9364 -0.1159 -5.3949 H 0 UNK0 0.0694 56 H -0.8010 -8.8153 -4.8935 H 0 UNK0 0.0618 57 H -2.1674 -7.0494 -8.5787 H 0 UNK0 0.0618 58 H -0.8677 -8.8003 -7.3797 H 0 UNK0 0.0618 59 H -5.7474 0.1586 -7.8794 H 0 UNK0 0.0262 60 H -4.1964 0.4921 -7.1119 H 0 UNK0 0.0262 61 H -4.4646 -1.0490 -7.9274 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.9869 -4.5533 -3.7239 S.3 1 UNK1 -0.1408 2 S 2.4172 -5.9310 -1.1003 S.3 1 UNK1 -0.1408 3 O -1.4209 -2.3876 0.0495 O.2 1 UNK1 -0.2739 4 O 1.1877 -0.4677 -1.2561 O.3 1 UNK1 -0.4793 5 O 1.4949 -0.9107 0.9376 O.2 1 UNK1 -0.2489 6 O -3.8803 -1.3499 -4.3613 O.3 0 UNK0 -0.4638 7 O -3.4953 -2.5547 -6.2656 O.2 0 UNK0 -0.2491 8 N 0.1757 -3.3386 -1.2450 N.am 1 UNK1 -0.2845 9 N -2.1225 -3.3384 -3.2367 N.3 1 UNK1 -0.2937 10 C 2.1344 -4.4534 -2.1252 C.3 1 UNK1 0.0798 11 C 2.5673 -3.2170 -1.3533 C.3 1 UNK1 0.0015 12 C 1.3491 -2.8381 -0.4989 C.3 1 UNK1 0.1249 13 C 0.6265 -4.2392 -2.3147 C.3 1 UNK1 0.0394 14 C -1.1219 -3.0583 -0.9390 C.2 1 UNK1 0.2331 15 C 4.1899 -5.7807 -3.1649 C.3 1 UNK1 0.0041 16 C 3.4549 -6.8065 -2.3006 C.3 1 UNK1 0.0041 17 C 1.3508 -1.3269 -0.2092 C.2 1 UNK1 0.3255 18 C -2.2962 -3.5896 -1.7923 C.3 1 UNK1 0.0827 19 C -3.3136 -3.6276 -4.0544 C.3 0 UNK0 0.1067 20 C -2.6347 -5.0538 -1.4373 C.3 1 UNK1 -0.0411 21 C -3.1455 -4.9820 -4.7870 C.3 0 UNK0 -0.0232 22 C -4.4506 -5.5367 -5.3866 C.3 0 UNK0 -0.0258 23 C -3.5729 -2.4710 -5.0385 C.2 0 UNK0 0.3243 24 C -4.2425 -6.8823 -6.0542 C.ar 0 UNK0 -0.0473 25 C -4.3985 -8.0733 -5.3142 C.ar 0 UNK0 -0.0586 26 C -3.8848 -6.9480 -7.4173 C.ar 0 UNK0 -0.0586 27 C -4.1488 -0.1511 -5.0690 C.3 0 UNK0 0.0897 28 C -4.2006 -9.3223 -5.9347 C.ar 0 UNK0 -0.0615 29 C -3.6871 -8.1974 -8.0371 C.ar 0 UNK0 -0.0615 30 C -3.8454 -9.3846 -7.2962 C.ar 0 UNK0 -0.0617 31 C -4.4396 0.9701 -4.0685 C.3 0 UNK0 -0.0306 32 H 3.4607 -3.3860 -0.7507 H 1 UNK1 0.0311 33 H 2.8065 -2.4188 -2.0588 H 1 UNK1 0.0311 34 H 1.3872 -3.3782 0.4484 H 1 UNK1 0.0617 35 H 0.0961 -5.1888 -2.3295 H 1 UNK1 0.0487 36 H 0.4495 -3.7471 -3.2712 H 1 UNK1 0.0487 37 H 4.6818 -6.2483 -4.0179 H 1 UNK1 0.0385 38 H 4.9559 -5.2751 -2.5761 H 1 UNK1 0.0385 39 H 4.1466 -7.4753 -1.7883 H 1 UNK1 0.0385 40 H 2.8083 -7.4207 -2.9281 H 1 UNK1 0.0385 41 H -3.1551 -2.9934 -1.4774 H 1 UNK1 0.0554 42 H -1.8324 -2.3818 -3.3864 H 1 UNK1 0.1234 43 H -4.1893 -3.6939 -3.4066 H 0 UNK0 0.0576 44 H -3.6307 -5.3260 -1.7862 H 1 UNK1 0.0249 45 H -1.9359 -5.7667 -1.8700 H 1 UNK1 0.0249 46 H -2.6312 -5.2080 -0.3575 H 1 UNK1 0.0249 47 H -2.3884 -4.8932 -5.5680 H 0 UNK0 0.0289 48 H -2.7539 -5.7265 -4.0949 H 0 UNK0 0.0289 49 H 1.1977 0.4348 -0.9771 H 1 UNK1 0.2951 50 H -5.2030 -5.6423 -4.6040 H 0 UNK0 0.0314 51 H -4.8687 -4.8456 -6.1186 H 0 UNK0 0.0314 52 H -4.6683 -8.0320 -4.2690 H 0 UNK0 0.0620 53 H -3.7594 -6.0404 -7.9897 H 0 UNK0 0.0620 54 H -3.2914 0.1141 -5.6892 H 0 UNK0 0.0694 55 H -5.0037 -0.2952 -5.7310 H 0 UNK0 0.0694 56 H -4.3207 -10.2326 -5.3659 H 0 UNK0 0.0618 57 H -3.4132 -8.2447 -9.0808 H 0 UNK0 0.0618 58 H -3.6934 -10.3424 -7.7716 H 0 UNK0 0.0618 59 H -4.6496 1.9063 -4.5859 H 0 UNK0 0.0262 60 H -5.3041 0.7289 -3.4496 H 0 UNK0 0.0262 61 H -3.5885 1.1366 -3.4078 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 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-0.2938 -2.4084 -3.1431 C.2 1 UNK1 0.2331 15 C 4.0001 -6.5316 -2.0384 C.3 1 UNK1 0.0041 16 C 3.1107 -7.3135 -3.0073 C.3 1 UNK1 0.0041 17 C -1.1514 -3.4029 -0.3379 C.2 1 UNK1 0.3255 18 C -0.3512 -2.4069 -4.6893 C.3 1 UNK1 0.0827 19 C -2.8661 -2.7417 -4.6905 C.3 0 UNK0 0.1067 20 C 0.7114 -1.4482 -5.2476 C.3 1 UNK1 -0.0411 21 C -2.7845 -4.2810 -4.8666 C.3 0 UNK0 -0.0232 22 C -3.8323 -5.0654 -4.0558 C.3 0 UNK0 -0.0258 23 C -4.1471 -2.1668 -5.3220 C.2 0 UNK0 0.3243 24 C -3.5119 -6.5470 -4.0045 C.ar 0 UNK0 -0.0473 25 C -2.5421 -7.0258 -3.0979 C.ar 0 UNK0 -0.0586 26 C -4.1691 -7.4497 -4.8664 C.ar 0 UNK0 -0.0586 27 C -5.4398 -0.1579 -5.4046 C.3 0 UNK0 0.0897 28 C -2.2320 -8.3986 -3.0528 C.ar 0 UNK0 -0.0615 29 C -3.8593 -8.8232 -4.8197 C.ar 0 UNK0 -0.0615 30 C -2.8910 -9.2978 -3.9133 C.ar 0 UNK0 -0.0617 31 C -5.3983 1.2569 -4.8222 C.3 0 UNK0 -0.0306 32 H -0.2158 -5.7857 -0.7759 H 1 UNK1 0.0311 33 H 1.1700 -5.2503 0.1540 H 1 UNK1 0.0311 34 H 0.9479 -2.9869 -0.5975 H 1 UNK1 0.0617 35 H 0.2002 -5.1817 -3.6911 H 1 UNK1 0.0487 36 H 1.6871 -4.2487 -3.8147 H 1 UNK1 0.0487 37 H 5.0054 -6.3901 -2.4353 H 1 UNK1 0.0385 38 H 4.0925 -7.0806 -1.1008 H 1 UNK1 0.0385 39 H 3.4262 -8.3531 -3.0968 H 1 UNK1 0.0385 40 H 3.1550 -6.8665 -4.0010 H 1 UNK1 0.0385 41 H -0.1088 -3.3901 -5.0848 H 1 UNK1 0.0554 42 H -1.8131 -1.0432 -5.1796 H 1 UNK1 0.1234 43 H -2.9299 -2.5321 -3.6224 H 0 UNK0 0.0576 44 H 0.7303 -1.4770 -6.3375 H 1 UNK1 0.0249 45 H 0.5211 -0.4168 -4.9473 H 1 UNK1 0.0249 46 H 1.7093 -1.7170 -4.8985 H 1 UNK1 0.0249 47 H -2.8373 -4.5568 -5.9209 H 0 UNK0 0.0289 48 H -1.8149 -4.6291 -4.5241 H 0 UNK0 0.0289 49 H -3.0293 -3.8361 -0.3250 H 1 UNK1 0.2951 50 H -3.8681 -4.6914 -3.0321 H 0 UNK0 0.0314 51 H -4.8312 -4.9224 -4.4684 H 0 UNK0 0.0314 52 H -2.0294 -6.3400 -2.4393 H 0 UNK0 0.0620 53 H -4.9096 -7.0918 -5.5668 H 0 UNK0 0.0620 54 H -5.4221 -0.1150 -6.4945 H 0 UNK0 0.0694 55 H -6.3626 -0.6586 -5.1085 H 0 UNK0 0.0694 56 H -1.4869 -8.7607 -2.3596 H 0 UNK0 0.0618 57 H -4.3634 -9.5127 -5.4808 H 0 UNK0 0.0618 58 H -2.6529 -10.3507 -3.8793 H 0 UNK0 0.0618 59 H -6.2488 1.8438 -5.1691 H 0 UNK0 0.0262 60 H -5.4303 1.2336 -3.7326 H 0 UNK0 0.0262 61 H -4.4883 1.7776 -5.1213 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.4393 -1.3830 -1.6147 S.3 1 UNK1 -0.1408 2 S 3.9348 -3.9907 -1.3454 S.3 1 UNK1 -0.1408 3 O -0.4867 -6.7006 -2.7826 O.2 1 UNK1 -0.2739 4 O -1.6084 -4.2863 -0.5274 O.3 1 UNK1 -0.4793 5 O -0.7945 -6.0936 0.5565 O.2 1 UNK1 -0.2489 6 O -3.1702 -1.8012 -3.9084 O.3 0 UNK0 -0.4638 7 O -1.7902 -1.6780 -5.7276 O.2 0 UNK0 -0.2491 8 N 0.7630 -4.8610 -2.3430 N.am 1 UNK1 -0.2845 9 N -0.6380 -4.1601 -5.1144 N.3 1 UNK1 -0.2937 10 C 2.3123 -3.1944 -1.5327 C.3 1 UNK1 0.0798 11 C 1.3992 -3.6303 -0.3954 C.3 1 UNK1 0.0015 12 C 0.7712 -4.9486 -0.8705 C.3 1 UNK1 0.1249 13 C 1.6119 -3.7476 -2.7827 C.3 1 UNK1 0.0394 14 C 0.1064 -5.6993 -3.1862 C.2 1 UNK1 0.2331 15 C 4.2385 -1.3029 -1.4125 C.3 1 UNK1 0.0041 16 C 4.8608 -2.5770 -1.9858 C.3 1 UNK1 0.0041 17 C -0.6066 -5.1595 -0.2188 C.2 1 UNK1 0.3255 18 C 0.0921 -5.3871 -4.7046 C.3 1 UNK1 0.0827 19 C -1.8149 -3.7027 -4.3358 C.3 0 UNK0 0.1067 20 C -0.3616 -6.5931 -5.5523 C.3 1 UNK1 -0.0411 21 C -3.0102 -4.6876 -4.4217 C.3 0 UNK0 -0.0232 22 C -3.6115 -4.8685 -5.8301 C.3 0 UNK0 -0.0258 23 C -2.2430 -2.2838 -4.7544 C.2 0 UNK0 0.3243 24 C -4.7485 -5.8717 -5.8375 C.ar 0 UNK0 -0.0473 25 C -6.0567 -5.4595 -5.5071 C.ar 0 UNK0 -0.0586 26 C -4.5038 -7.2212 -6.1683 C.ar 0 UNK0 -0.0586 27 C -3.7087 -0.5069 -4.1187 C.3 0 UNK0 0.0897 28 C -7.1136 -6.3907 -5.5089 C.ar 0 UNK0 -0.0615 29 C -5.5611 -8.1519 -6.1698 C.ar 0 UNK0 -0.0615 30 C -6.8660 -7.7369 -5.8404 C.ar 0 UNK0 -0.0617 31 C -4.7651 -0.2212 -3.0487 C.3 0 UNK0 -0.0306 32 H 1.9276 -3.7404 0.5524 H 1 UNK1 0.0311 33 H 0.6290 -2.8718 -0.2429 H 1 UNK1 0.0311 34 H 1.4213 -5.7811 -0.5975 H 1 UNK1 0.0617 35 H 2.3371 -4.0494 -3.5393 H 1 UNK1 0.0487 36 H 0.9731 -2.9824 -3.2249 H 1 UNK1 0.0487 37 H 4.6350 -0.4072 -1.8909 H 1 UNK1 0.0385 38 H 4.4605 -1.2318 -0.3473 H 1 UNK1 0.0385 39 H 5.9162 -2.6640 -1.7270 H 1 UNK1 0.0385 40 H 4.7850 -2.5743 -3.0736 H 1 UNK1 0.0385 41 H 1.1296 -5.2365 -5.0007 H 1 UNK1 0.0554 42 H 0.0084 -3.3931 -5.2366 H 1 UNK1 0.1234 43 H -1.5277 -3.6164 -3.2887 H 0 UNK0 0.0576 44 H -1.3877 -6.8910 -5.3439 H 1 UNK1 0.0249 45 H -0.2960 -6.3679 -6.6172 H 1 UNK1 0.0249 46 H 0.2716 -7.4618 -5.3680 H 1 UNK1 0.0249 47 H -2.7180 -5.6576 -4.0234 H 0 UNK0 0.0289 48 H -3.7996 -4.3486 -3.7492 H 0 UNK0 0.0289 49 H -2.4143 -4.5028 -0.0847 H 1 UNK1 0.2951 50 H -3.9884 -3.9201 -6.2141 H 0 UNK0 0.0314 51 H -2.8436 -5.1955 -6.5317 H 0 UNK0 0.0314 52 H -6.2518 -4.4286 -5.2498 H 0 UNK0 0.0620 53 H -3.5055 -7.5471 -6.4210 H 0 UNK0 0.0620 54 H -2.9131 0.2377 -4.0700 H 0 UNK0 0.0694 55 H -4.1568 -0.4478 -5.1116 H 0 UNK0 0.0694 56 H -8.1140 -6.0722 -5.2553 H 0 UNK0 0.0618 57 H -5.3707 -9.1844 -6.4233 H 0 UNK0 0.0618 58 H -7.6764 -8.4509 -5.8414 H 0 UNK0 0.0618 59 H -5.1978 0.7698 -3.1862 H 0 UNK0 0.0262 60 H -5.5755 -0.9492 -3.0938 H 0 UNK0 0.0262 61 H -4.3316 -0.2612 -2.0491 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE SPIRAPRIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.3599 -4.9481 -2.6573 S.3 1 UNK1 -0.1408 2 S 1.4938 -6.0342 -0.5590 S.3 1 UNK1 -0.1408 3 O 0.3868 -0.5235 -3.1521 O.2 1 UNK1 -0.2739 4 O 0.5587 -1.0870 0.2915 O.3 1 UNK1 -0.4793 5 O 2.3836 0.0067 -0.4679 O.2 1 UNK1 -0.2489 6 O -4.3026 -1.4472 -4.0602 O.3 0 UNK0 -0.4638 7 O -4.0818 -2.6244 -6.0081 O.2 0 UNK0 -0.2491 8 N 0.8993 -2.5761 -2.3436 N.am 1 UNK1 -0.2845 9 N -1.9696 -3.0793 -3.2275 N.3 1 UNK1 -0.2937 10 C 1.9797 -4.5820 -1.5291 C.3 1 UNK1 0.0798 11 C 2.3491 -3.4143 -0.6287 C.3 1 UNK1 0.0015 12 C 1.9941 -2.1610 -1.4419 C.3 1 UNK1 0.1249 13 C 0.7926 -4.0410 -2.3384 C.3 1 UNK1 0.0394 14 C 0.1533 -1.7318 -3.1091 C.2 1 UNK1 0.2331 15 C 3.4440 -6.7252 -2.3028 C.3 1 UNK1 0.0041 16 C 2.0810 -7.2078 -1.8009 C.3 1 UNK1 0.0041 17 C 1.6652 -0.9892 -0.5004 C.2 1 UNK1 0.3255 18 C -1.0108 -2.2443 -3.9882 C.3 1 UNK1 0.0827 19 C -3.2094 -3.5455 -3.8926 C.3 0 UNK0 0.1067 20 C -0.4918 -2.8859 -5.2929 C.3 1 UNK1 -0.0411 21 C -2.9809 -4.9000 -4.6088 C.3 0 UNK0 -0.0232 22 C -4.2714 -5.7003 -4.8637 C.3 0 UNK0 -0.0258 23 C -3.9135 -2.5052 -4.7932 C.2 0 UNK0 0.3243 24 C -3.9914 -7.0301 -5.5370 C.ar 0 UNK0 -0.0473 25 C -3.7778 -8.1884 -4.7604 C.ar 0 UNK0 -0.0586 26 C -3.9361 -7.1122 -6.9443 C.ar 0 UNK0 -0.0586 27 C -4.9491 -0.3547 -4.6911 C.3 0 UNK0 0.0897 28 C -3.5132 -9.4216 -5.3878 C.ar 0 UNK0 -0.0615 29 C -3.6714 -8.3456 -7.5710 C.ar 0 UNK0 -0.0615 30 C -3.4604 -9.5005 -6.7930 C.ar 0 UNK0 -0.0617 31 C -5.2213 0.7371 -3.6537 C.3 0 UNK0 -0.0306 32 H 1.7534 -3.4629 0.2848 H 1 UNK1 0.0311 33 H 3.3970 -3.4297 -0.3262 H 1 UNK1 0.0311 34 H 2.8427 -1.8816 -2.0680 H 1 UNK1 0.0617 35 H -0.1392 -4.3152 -1.8436 H 1 UNK1 0.0487 36 H 0.7753 -4.4718 -3.3370 H 1 UNK1 0.0487 37 H 3.7674 -7.2741 -3.1874 H 1 UNK1 0.0385 38 H 4.1956 -6.8813 -1.5285 H 1 UNK1 0.0385 39 H 2.1373 -8.2121 -1.3808 H 1 UNK1 0.0385 40 H 1.3654 -7.2318 -2.6235 H 1 UNK1 0.0385 41 H -1.5347 -1.3341 -4.2832 H 1 UNK1 0.0554 42 H -2.2050 -2.6166 -2.3606 H 1 UNK1 0.1234 43 H -3.8982 -3.7659 -3.0760 H 0 UNK0 0.0576 44 H -0.2308 -3.9356 -5.1730 H 1 UNK1 0.0249 45 H -1.2416 -2.8276 -6.0812 H 1 UNK1 0.0249 46 H 0.3909 -2.3678 -5.6703 H 1 UNK1 0.0249 47 H -2.4653 -4.7538 -5.5573 H 0 UNK0 0.0289 48 H -2.3148 -5.5142 -4.0005 H 0 UNK0 0.0289 49 H 0.4394 -0.3185 0.8277 H 1 UNK1 0.2951 50 H -4.7908 -5.8820 -3.9220 H 0 UNK0 0.0314 51 H -4.9626 -5.1335 -5.4878 H 0 UNK0 0.0314 52 H -3.8145 -8.1340 -3.6821 H 0 UNK0 0.0620 53 H -4.0945 -6.2289 -7.5459 H 0 UNK0 0.0620 54 H -4.3193 0.0388 -5.4903 H 0 UNK0 0.0694 55 H -5.8849 -0.6884 -5.1415 H 0 UNK0 0.0694 56 H -3.3502 -10.3068 -4.7909 H 0 UNK0 0.0618 57 H -3.6297 -8.4054 -8.6486 H 0 UNK0 0.0618 58 H -3.2573 -10.4461 -7.2738 H 0 UNK0 0.0618 59 H -5.7184 1.5919 -4.1122 H 0 UNK0 0.0262 60 H -5.8625 0.3668 -2.8535 H 0 UNK0 0.0262 61 H -4.2928 1.0912 -3.2050 H 0 UNK0 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 am 15 9 42 1 16 9 18 1 17 9 19 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 18 20 1 34 18 41 1 35 19 21 1 36 19 23 1 37 19 43 1 38 20 44 1 39 20 45 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 ar 48 24 26 ar 49 25 28 ar 50 25 52 1 51 26 29 ar 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 ar 57 28 56 1 58 29 30 ar 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1059 -3.9973 -6.3395 O.2 1 UNK1 -0.2739 2 O 0.2567 -2.2489 -9.3276 O.3 1 UNK1 -0.4793 3 O -5.9013 -2.1189 -4.5657 O.3 1 UNK1 -0.4914 4 O -4.4998 0.3665 -3.9591 O.3 1 UNK1 -0.4914 5 O -1.9426 -2.5606 -8.9434 O.2 1 UNK1 -0.2489 6 O 5.6298 -0.7774 -5.6993 O.3 0 UNK0 -0.4638 7 O 5.3866 -0.5587 -3.4367 O.2 0 UNK0 -0.2491 8 N 0.3604 -2.5543 -6.3507 N.am 1 UNK1 -0.2821 9 N 2.6125 -0.6500 -5.5483 N.3 1 UNK1 -0.2937 10 C -0.4339 -3.4184 -7.2491 C.3 1 UNK1 0.1271 11 C -1.6537 -3.9282 -6.4545 C.3 1 UNK1 0.0018 12 C -0.3511 -1.3483 -5.8749 C.3 0 UNK0 0.0410 13 C -2.4462 -2.8138 -5.7946 C.ar 1 UNK1 -0.0367 14 C -1.8159 -1.5846 -5.5154 C.ar 1 UNK1 -0.0232 15 C 2.5030 -2.0463 -5.0632 C.3 1 UNK1 0.0827 16 C 1.6150 -2.9288 -5.9710 C.2 1 UNK1 0.2333 17 C 3.6270 0.2563 -4.9603 C.3 0 UNK0 0.1067 18 C -3.8020 -3.0005 -5.4671 C.ar 1 UNK1 -0.0127 19 C -0.7801 -2.7086 -8.5712 C.2 1 UNK1 0.3258 20 C -2.5577 -0.5562 -4.9071 C.ar 1 UNK1 -0.0114 21 C 3.0133 1.0687 -3.7887 C.3 0 UNK0 -0.0232 22 C 2.1066 -2.1752 -3.5765 C.3 1 UNK1 -0.0411 23 C -4.5594 -1.9679 -4.8539 C.ar 1 UNK1 0.1618 24 C -3.9123 -0.7314 -4.5566 C.ar 1 UNK1 0.1618 25 C 3.8325 2.2878 -3.3118 C.3 0 UNK0 -0.0258 26 C 4.9781 -0.3953 -4.5876 C.2 0 UNK0 0.3243 27 C 4.1246 3.2933 -4.4118 C.ar 0 UNK0 -0.0473 28 C 3.1073 4.1578 -4.8678 C.ar 0 UNK0 -0.0586 29 C 5.4115 3.3646 -4.9866 C.ar 0 UNK0 -0.0586 30 C -6.5396 -3.3517 -4.8671 C.3 1 UNK1 0.0790 31 C -5.6245 0.1880 -3.1117 C.3 1 UNK1 0.0790 32 C 6.8871 -1.4224 -5.5902 C.3 0 UNK0 0.0897 33 C 3.3745 5.0859 -5.8931 C.ar 0 UNK0 -0.0615 34 C 5.6777 4.2923 -6.0124 C.ar 0 UNK0 -0.0615 35 C 4.6594 5.1532 -6.4657 C.ar 0 UNK0 -0.0617 36 C 7.3902 -1.7849 -6.9893 C.3 0 UNK0 -0.0306 37 H 0.1262 -4.3012 -7.5575 H 1 UNK1 0.0620 38 H -2.3102 -4.5130 -7.1006 H 1 UNK1 0.0337 39 H -1.3178 -4.6074 -5.6700 H 1 UNK1 0.0337 40 H 0.1005 -0.9089 -4.9917 H 0 UNK0 0.0514 41 H -0.3024 -0.5830 -6.6506 H 0 UNK0 0.0514 42 H 3.4888 -2.5040 -5.1520 H 1 UNK1 0.0554 43 H 3.8382 0.9788 -5.7488 H 0 UNK0 0.0576 44 H 1.7110 -0.1995 -5.6014 H 1 UNK1 0.1234 45 H -4.2445 -3.9544 -5.7093 H 1 UNK1 0.0658 46 H -2.0779 0.3879 -4.6936 H 1 UNK1 0.0659 47 H 2.0287 1.4271 -4.0924 H 0 UNK0 0.0289 48 H 2.8333 0.4211 -2.9315 H 0 UNK0 0.0289 49 H 2.9408 -1.9108 -2.9274 H 1 UNK1 0.0249 50 H 1.2677 -1.5399 -3.2983 H 1 UNK1 0.0249 51 H 1.8365 -3.2020 -3.3263 H 1 UNK1 0.0249 52 H 3.2863 2.7989 -2.5182 H 0 UNK0 0.0314 53 H 4.7704 1.9662 -2.8587 H 0 UNK0 0.0314 54 H -0.0402 -1.8313 -10.1213 H 1 UNK1 0.2951 55 H 2.1194 4.1093 -4.4337 H 0 UNK0 0.0620 56 H 6.1966 2.7048 -4.6467 H 0 UNK0 0.0620 57 H -6.5157 -3.5633 -5.9369 H 1 UNK1 0.0660 58 H -6.0868 -4.1804 -4.3212 H 1 UNK1 0.0660 59 H -7.5860 -3.2949 -4.5677 H 1 UNK1 0.0660 60 H -6.5443 0.0959 -3.6895 H 1 UNK1 0.0660 61 H -5.7311 1.0656 -2.4743 H 1 UNK1 0.0660 62 H -5.5114 -0.6780 -2.4579 H 1 UNK1 0.0660 63 H 7.5999 -0.7629 -5.0932 H 0 UNK0 0.0694 64 H 6.7906 -2.3233 -4.9826 H 0 UNK0 0.0694 65 H 2.5933 5.7459 -6.2407 H 0 UNK0 0.0618 66 H 6.6630 4.3429 -6.4518 H 0 UNK0 0.0618 67 H 4.8638 5.8645 -7.2523 H 0 UNK0 0.0618 68 H 8.3576 -2.2844 -6.9361 H 0 UNK0 0.0262 69 H 6.6945 -2.4559 -7.4939 H 0 UNK0 0.0262 70 H 7.5069 -0.8942 -7.6071 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8514 -4.2388 -4.2155 O.2 1 UNK1 -0.2739 2 O 0.1284 -6.5537 -5.0415 O.3 1 UNK1 -0.4793 3 O -5.4864 -1.4329 -5.4043 O.3 1 UNK1 -0.4914 4 O -3.9693 0.8403 -6.4172 O.3 1 UNK1 -0.4914 5 O 1.1777 -6.2695 -7.0184 O.2 1 UNK1 -0.2489 6 O 5.6358 -1.1888 -4.2484 O.3 0 UNK0 -0.4638 7 O 4.6947 0.6290 -3.2294 O.2 0 UNK0 -0.2491 8 N 0.6387 -3.2440 -5.8719 N.am 1 UNK1 -0.2821 9 N 3.0272 -1.3317 -5.6385 N.3 1 UNK1 -0.2937 10 C -0.1721 -4.4099 -6.3063 C.3 1 UNK1 0.1271 11 C -1.5195 -4.2876 -5.5637 C.3 1 UNK1 0.0018 12 C 0.1117 -2.0292 -6.5196 C.3 0 UNK0 0.0410 13 C -2.1617 -2.9239 -5.7815 C.ar 1 UNK1 -0.0367 14 C -1.3763 -1.8395 -6.2321 C.ar 1 UNK1 -0.0232 15 C 2.3434 -1.9529 -4.4783 C.3 1 UNK1 0.0827 16 C 1.5748 -3.2355 -4.8721 C.2 1 UNK1 0.2333 17 C 3.8693 -0.1311 -5.4261 C.3 0 UNK0 0.1067 18 C -3.5303 -2.7306 -5.5252 C.ar 1 UNK1 -0.0127 19 C 0.4279 -5.8221 -6.1540 C.2 1 UNK1 0.3258 20 C -1.9773 -0.5835 -6.4369 C.ar 1 UNK1 -0.0114 21 C 3.0231 1.1629 -5.5258 C.3 0 UNK0 -0.0232 22 C 1.4560 -1.0046 -3.6391 C.3 1 UNK1 -0.0411 23 C -4.1388 -1.4710 -5.7038 C.ar 1 UNK1 0.1618 24 C -3.3594 -0.3765 -6.1846 C.ar 1 UNK1 0.1618 25 C 3.8409 2.4284 -5.8413 C.3 0 UNK0 -0.0258 26 C 4.7690 -0.1638 -4.1698 C.2 0 UNK0 0.3243 27 C 2.9576 3.6548 -5.9673 C.ar 0 UNK0 -0.0473 28 C 2.6519 4.4263 -4.8265 C.ar 0 UNK0 -0.0586 29 C 2.4296 4.0236 -7.2225 C.ar 0 UNK0 -0.0586 30 C -6.0839 -0.2050 -5.0169 C.3 1 UNK1 0.0790 31 C -3.1833 1.9329 -6.8722 C.3 1 UNK1 0.0790 32 C 6.5444 -1.4239 -3.1860 C.3 0 UNK0 0.0897 33 C 1.8252 5.5611 -4.9408 C.ar 0 UNK0 -0.0615 34 C 1.6028 5.1584 -7.3362 C.ar 0 UNK0 -0.0615 35 C 1.3008 5.9275 -6.1956 C.ar 0 UNK0 -0.0617 36 C 7.3632 -2.6802 -3.4920 C.3 0 UNK0 -0.0306 37 H -0.3669 -4.3031 -7.3748 H 1 UNK1 0.0620 38 H -2.2096 -5.0628 -5.9004 H 1 UNK1 0.0337 39 H -1.3845 -4.4255 -4.4897 H 1 UNK1 0.0337 40 H 0.6230 -1.1069 -6.2688 H 0 UNK0 0.0514 41 H 0.2383 -2.1301 -7.5983 H 0 UNK0 0.0514 42 H 3.1242 -2.3042 -3.8020 H 1 UNK1 0.0554 43 H 4.5390 -0.1032 -6.2866 H 0 UNK0 0.0576 44 H 3.5581 -2.0348 -6.1336 H 1 UNK1 0.1234 45 H -4.1269 -3.5596 -5.1731 H 1 UNK1 0.0658 46 H -1.3474 0.2139 -6.7998 H 1 UNK1 0.0659 47 H 2.2773 1.0373 -6.3124 H 0 UNK0 0.0289 48 H 2.4596 1.3296 -4.6085 H 0 UNK0 0.0289 49 H 2.0615 -0.3290 -3.0362 H 1 UNK1 0.0249 50 H 0.7865 -0.3927 -4.2407 H 1 UNK1 0.0249 51 H 0.8367 -1.5646 -2.9371 H 1 UNK1 0.0249 52 H 4.5855 2.6126 -5.0665 H 0 UNK0 0.0314 53 H 4.3954 2.2936 -6.7709 H 0 UNK0 0.0314 54 H 0.5643 -7.3916 -5.0397 H 1 UNK1 0.2951 55 H 3.0486 4.1479 -3.8609 H 0 UNK0 0.0620 56 H 2.6551 3.4361 -8.1006 H 0 UNK0 0.0620 57 H -7.0126 -0.4142 -4.4864 H 1 UNK1 0.0660 58 H -5.4448 0.3672 -4.3427 H 1 UNK1 0.0660 59 H -6.3390 0.4020 -5.8858 H 1 UNK1 0.0660 60 H -2.3957 2.1836 -6.1603 H 1 UNK1 0.0660 61 H -2.7408 1.7281 -7.8480 H 1 UNK1 0.0660 62 H -3.8198 2.8111 -6.9793 H 1 UNK1 0.0660 63 H 7.2044 -0.5637 -3.0663 H 0 UNK0 0.0694 64 H 5.9975 -1.5538 -2.2510 H 0 UNK0 0.0694 65 H 1.5926 6.1498 -4.0656 H 0 UNK0 0.0618 66 H 1.1998 5.4384 -8.2983 H 0 UNK0 0.0618 67 H 0.6667 6.7974 -6.2829 H 0 UNK0 0.0618 68 H 8.0715 -2.8861 -2.6894 H 0 UNK0 0.0262 69 H 6.7174 -3.5520 -3.6000 H 0 UNK0 0.0262 70 H 7.9296 -2.5639 -4.4163 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 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0.1067 18 C -3.4984 -2.4679 -4.8230 C.ar 1 UNK1 -0.0127 19 C -1.5677 -3.4974 -8.5740 C.2 1 UNK1 0.3258 20 C -2.1173 -0.1258 -5.4895 C.ar 1 UNK1 -0.0114 21 C 3.2758 -0.0849 -3.4396 C.3 0 UNK0 -0.0232 22 C 2.7429 -1.0612 -7.7279 C.3 1 UNK1 -0.0411 23 C -4.0177 -1.2177 -4.3949 C.ar 1 UNK1 0.1618 24 C -3.3169 -0.0283 -4.7548 C.ar 1 UNK1 0.1618 25 C 4.0213 1.1979 -3.0149 C.3 0 UNK0 -0.0258 26 C 5.0308 -1.1689 -4.9266 C.2 0 UNK0 0.3243 27 C 3.7310 2.3893 -3.9128 C.ar 0 UNK0 -0.0473 28 C 2.4401 2.9590 -3.9368 C.ar 0 UNK0 -0.0586 29 C 4.7459 2.9312 -4.7297 C.ar 0 UNK0 -0.0586 30 C -5.8574 -2.3131 -3.2766 C.3 1 UNK1 0.0790 31 C -5.0603 1.5552 -4.1982 C.3 1 UNK1 0.0790 32 C 7.2819 -0.5057 -5.3668 C.3 0 UNK0 0.0897 33 C 2.1649 4.0564 -4.7757 C.ar 0 UNK0 -0.0615 34 C 4.4706 4.0283 -5.5688 C.ar 0 UNK0 -0.0615 35 C 3.1799 4.5908 -5.5926 C.ar 0 UNK0 -0.0617 36 C 8.0620 0.7741 -5.6766 C.3 0 UNK0 -0.0306 37 H -0.4127 -4.7898 -7.3907 H 1 UNK1 0.0620 38 H -2.5973 -4.5710 -6.2213 H 1 UNK1 0.0337 39 H -1.2187 -4.3221 -5.1836 H 1 UNK1 0.0337 40 H 0.3856 -0.7875 -6.1816 H 0 UNK0 0.0514 41 H -0.4878 -0.9396 -7.6763 H 0 UNK0 0.0514 42 H 3.5566 -2.7150 -6.6840 H 1 UNK1 0.0554 43 H 3.5128 0.2300 -5.5459 H 0 UNK0 0.0576 44 H 2.5043 -2.3380 -4.5678 H 1 UNK1 0.1234 45 H -3.9932 -3.3954 -4.5797 H 1 UNK1 0.0658 46 H -1.5842 0.7776 -5.7481 H 1 UNK1 0.0659 47 H 2.2046 0.1085 -3.3650 H 0 UNK0 0.0289 48 H 3.4775 -0.8687 -2.7077 H 0 UNK0 0.0289 49 H 2.0322 -0.2461 -7.5996 H 1 UNK1 0.0249 50 H 3.7388 -0.6180 -7.7462 H 1 UNK1 0.0249 51 H 2.5760 -1.4930 -8.7157 H 1 UNK1 0.0249 52 H 3.7272 1.4636 -1.9990 H 0 UNK0 0.0314 53 H 5.0960 1.0190 -2.9723 H 0 UNK0 0.0314 54 H -1.3289 -3.2282 -10.4686 H 1 UNK1 0.2951 55 H 1.6562 2.5534 -3.3140 H 0 UNK0 0.0620 56 H 5.7382 2.5065 -4.7191 H 0 UNK0 0.0620 57 H -6.2085 -2.8432 -4.1629 H 1 UNK1 0.0660 58 H -5.2390 -2.9797 -2.6741 H 1 UNK1 0.0660 59 H -6.7330 -2.0522 -2.6824 H 1 UNK1 0.0660 60 H -5.2163 2.6275 -4.3143 H 1 UNK1 0.0660 61 H -5.7132 1.0513 -4.9126 H 1 UNK1 0.0660 62 H -5.3565 1.2947 -3.1819 H 1 UNK1 0.0660 63 H 7.6454 -0.9485 -4.4384 H 0 UNK0 0.0694 64 H 7.4300 -1.2375 -6.1620 H 0 UNK0 0.0694 65 H 1.1748 4.4877 -4.7927 H 0 UNK0 0.0618 66 H 5.2500 4.4380 -6.1942 H 0 UNK0 0.0618 67 H 2.9687 5.4321 -6.2361 H 0 UNK0 0.0618 68 H 9.1245 0.5609 -5.7935 H 0 UNK0 0.0262 69 H 7.7095 1.2352 -6.5996 H 0 UNK0 0.0262 70 H 7.9553 1.5029 -4.8731 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 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-6.8229 C.2 1 UNK1 0.2333 17 C 3.3674 -0.3323 -4.9799 C.3 0 UNK0 0.1067 18 C -3.0498 -2.4507 -5.0302 C.ar 1 UNK1 -0.0127 19 C -0.2053 -5.4227 -7.9748 C.2 1 UNK1 0.3258 20 C -1.7189 -0.2018 -6.0423 C.ar 1 UNK1 -0.0114 21 C 3.0432 1.0658 -5.5629 C.3 0 UNK0 -0.0232 22 C 3.2368 -1.4671 -7.8187 C.3 1 UNK1 -0.0411 23 C -3.4992 -1.1569 -4.6549 C.ar 1 UNK1 0.1618 24 C -2.8272 -0.0175 -5.1901 C.ar 1 UNK1 0.1618 25 C 4.1732 2.1037 -5.4370 C.3 0 UNK0 -0.0258 26 C 3.4219 -0.2845 -3.4419 C.2 0 UNK0 0.3243 27 C 3.8483 3.3887 -6.1741 C.ar 0 UNK0 -0.0473 28 C 3.1543 4.4264 -5.5168 C.ar 0 UNK0 -0.0586 29 C 4.2321 3.5491 -7.5222 C.ar 0 UNK0 -0.0586 30 C -5.2112 -2.1120 -3.2433 C.3 1 UNK1 0.0790 31 C -4.4756 1.6461 -4.5796 C.3 1 UNK1 0.0790 32 C 4.8969 0.2944 -1.6314 C.3 0 UNK0 0.0897 33 C 2.8485 5.6181 -6.2029 C.ar 0 UNK0 -0.0615 34 C 3.9260 4.7410 -8.2077 C.ar 0 UNK0 -0.0615 35 C 3.2347 5.7757 -7.5482 C.ar 0 UNK0 -0.0617 36 C 5.3967 -1.0332 -1.0469 C.3 0 UNK0 -0.0306 37 H -1.1967 -3.6088 -8.3695 H 1 UNK1 0.0620 38 H -2.3549 -4.6525 -6.4414 H 1 UNK1 0.0337 39 H -0.9386 -4.4288 -5.4311 H 1 UNK1 0.0337 40 H 0.6127 -0.8435 -7.1434 H 0 UNK0 0.0514 41 H -0.4278 -1.4760 -8.3605 H 0 UNK0 0.0514 42 H 3.6664 -2.7162 -6.1631 H 1 UNK1 0.0554 43 H 4.3494 -0.6503 -5.3341 H 0 UNK0 0.0576 44 H 2.0284 -1.8461 -4.6402 H 1 UNK1 0.1234 45 H -3.5265 -3.3429 -4.6545 H 1 UNK1 0.0658 46 H -1.2055 0.6649 -6.4328 H 1 UNK1 0.0659 47 H 2.8058 0.9634 -6.6213 H 0 UNK0 0.0289 48 H 2.1348 1.4584 -5.1026 H 0 UNK0 0.0289 49 H 4.1401 -0.8807 -7.6516 H 1 UNK1 0.0249 50 H 3.4773 -2.1883 -8.6008 H 1 UNK1 0.0249 51 H 2.4849 -0.7937 -8.2253 H 1 UNK1 0.0249 52 H 4.3634 2.3463 -4.3917 H 0 UNK0 0.0314 53 H 5.1030 1.6934 -5.8332 H 0 UNK0 0.0314 54 H 0.1638 -7.2251 -7.3936 H 1 UNK1 0.2951 55 H 2.8532 4.3103 -4.4859 H 0 UNK0 0.0620 56 H 4.7602 2.7581 -8.0344 H 0 UNK0 0.0620 57 H -5.6694 -2.7088 -4.0331 H 1 UNK1 0.0660 58 H -4.5345 -2.7375 -2.6596 H 1 UNK1 0.0660 59 H -6.0085 -1.7820 -2.5775 H 1 UNK1 0.0660 60 H -4.6292 2.7084 -4.7686 H 1 UNK1 0.0660 61 H -5.2114 1.0998 -5.1716 H 1 UNK1 0.0660 62 H -4.6590 1.4779 -3.5183 H 1 UNK1 0.0660 63 H 5.6663 1.0569 -1.5094 H 0 UNK0 0.0694 64 H 4.0189 0.6498 -1.0900 H 0 UNK0 0.0694 65 H 2.3171 6.4108 -5.6973 H 0 UNK0 0.0618 66 H 4.2210 4.8611 -9.2397 H 0 UNK0 0.0618 67 H 2.9998 6.6894 -8.0741 H 0 UNK0 0.0618 68 H 5.6449 -0.9210 0.0085 H 0 UNK0 0.0262 69 H 4.6399 -1.8138 -1.1281 H 0 UNK0 0.0262 70 H 6.2918 -1.3771 -1.5656 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6311 -3.1017 -1.8612 O.2 1 UNK1 -0.2739 2 O 0.4156 -5.2934 -5.0118 O.3 1 UNK1 -0.4793 3 O -4.8743 -0.2922 -7.6812 O.3 1 UNK1 -0.4914 4 O -2.3414 0.8298 -8.5648 O.3 1 UNK1 -0.4914 5 O -1.5707 -4.8608 -5.9851 O.2 1 UNK1 -0.2489 6 O 6.3270 -0.3366 -4.2354 O.3 0 UNK0 -0.4638 7 O 5.3016 -2.2572 -4.9377 O.2 0 UNK0 -0.2491 8 N 0.0155 -2.5276 -3.9663 N.am 1 UNK1 -0.2821 9 N 2.8382 -1.3968 -3.9319 N.3 1 UNK1 -0.2937 10 C -1.0465 -3.5548 -4.0087 C.3 1 UNK1 0.1271 11 C -2.4004 -2.8305 -4.1659 C.3 1 UNK1 0.0018 12 C 0.1136 -1.6861 -5.1800 C.3 0 UNK0 0.0410 13 C -2.4317 -1.8635 -5.3355 C.ar 1 UNK1 -0.0367 14 C -1.2238 -1.3222 -5.8167 C.ar 1 UNK1 -0.0232 15 C 1.9302 -1.3473 -2.7667 C.3 1 UNK1 0.0827 16 C 0.7953 -2.3929 -2.8553 C.2 1 UNK1 0.2333 17 C 3.9797 -0.4646 -3.9053 C.3 0 UNK0 0.1067 18 C -3.6519 -1.5137 -5.9436 C.ar 1 UNK1 -0.0127 19 C -0.7657 -4.6172 -5.0881 C.2 1 UNK1 0.3258 20 C -1.2544 -0.4369 -6.9088 C.ar 1 UNK1 -0.0114 21 C 3.6620 0.8171 -4.7204 C.3 0 UNK0 -0.0232 22 C 1.3626 0.0486 -2.4239 C.3 1 UNK1 -0.0411 23 C -3.6935 -0.6156 -7.0428 C.ar 1 UNK1 0.1618 24 C -2.4688 -0.0584 -7.5159 C.ar 1 UNK1 0.1618 25 C 3.3947 0.5869 -6.2223 C.3 0 UNK0 -0.0258 26 C 5.2637 -1.1377 -4.4232 C.2 0 UNK0 0.3243 27 C 2.9033 1.8427 -6.9162 C.ar 0 UNK0 -0.0473 28 C 3.7807 2.6087 -7.7122 C.ar 0 UNK0 -0.0586 29 C 1.5601 2.2486 -6.7679 C.ar 0 UNK0 -0.0586 30 C -6.0911 -0.8513 -7.2074 C.3 1 UNK1 0.0790 31 C -3.4086 1.7202 -8.8537 C.3 1 UNK1 0.0790 32 C 7.6118 -0.7637 -4.6560 C.3 0 UNK0 0.0897 33 C 3.3153 3.7702 -8.3595 C.ar 0 UNK0 -0.0615 34 C 1.0947 3.4084 -7.4169 C.ar 0 UNK0 -0.0615 35 C 1.9724 4.1693 -8.2133 C.ar 0 UNK0 -0.0617 36 C 8.6303 0.3418 -4.3678 C.3 0 UNK0 -0.0306 37 H -1.1019 -4.1171 -3.0765 H 1 UNK1 0.0620 38 H -3.2089 -3.5561 -4.2680 H 1 UNK1 0.0337 39 H -2.6157 -2.2634 -3.2596 H 1 UNK1 0.0337 40 H 0.6064 -0.7372 -4.9938 H 0 UNK0 0.0514 41 H 0.7234 -2.2062 -5.9198 H 0 UNK0 0.0514 42 H 2.5306 -1.6449 -1.9049 H 1 UNK1 0.0554 43 H 4.1758 -0.1794 -2.8706 H 0 UNK0 0.0576 44 H 3.1734 -2.3405 -4.0746 H 1 UNK1 0.1234 45 H -4.5509 -1.9612 -5.5488 H 1 UNK1 0.0658 46 H -0.3288 -0.0276 -7.2858 H 1 UNK1 0.0659 47 H 2.7970 1.3150 -4.2872 H 0 UNK0 0.0289 48 H 4.4765 1.5349 -4.6128 H 0 UNK0 0.0289 49 H 0.8468 0.5200 -3.2585 H 1 UNK1 0.0249 50 H 0.6477 -0.0148 -1.6025 H 1 UNK1 0.0249 51 H 2.1471 0.7287 -2.0928 H 1 UNK1 0.0249 52 H 4.2954 0.2284 -6.7217 H 0 UNK0 0.0314 53 H 2.6413 -0.1886 -6.3618 H 0 UNK0 0.0314 54 H 0.5072 -5.9272 -5.7064 H 1 UNK1 0.2951 55 H 4.8117 2.3083 -7.8297 H 0 UNK0 0.0620 56 H 0.8844 1.6719 -6.1536 H 0 UNK0 0.0620 57 H -6.0873 -1.9395 -7.2834 H 1 UNK1 0.0660 58 H -6.9154 -0.4830 -7.8179 H 1 UNK1 0.0660 59 H -6.2906 -0.5587 -6.1757 H 1 UNK1 0.0660 60 H -3.0184 2.5736 -9.4081 H 1 UNK1 0.0660 61 H -4.1610 1.2437 -9.4824 H 1 UNK1 0.0660 62 H -3.8782 2.1062 -7.9477 H 1 UNK1 0.0660 63 H 7.8893 -1.6774 -4.1289 H 0 UNK0 0.0694 64 H 7.5971 -0.9892 -5.7233 H 0 UNK0 0.0694 65 H 3.9886 4.3545 -8.9692 H 0 UNK0 0.0618 66 H 0.0650 3.7141 -7.3030 H 0 UNK0 0.0618 67 H 1.6160 5.0593 -8.7109 H 0 UNK0 0.0618 68 H 9.6293 0.0399 -4.6825 H 0 UNK0 0.0262 69 H 8.3748 1.2586 -4.8997 H 0 UNK0 0.0262 70 H 8.6701 0.5704 -3.3025 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8661 -3.2718 -2.8385 O.2 1 UNK1 -0.2739 2 O 0.4844 -6.0778 -4.5461 O.3 1 UNK1 -0.4793 3 O -5.5134 0.0091 -6.0674 O.3 1 UNK1 -0.4914 4 O -3.4115 1.1618 -7.7220 O.3 1 UNK1 -0.4914 5 O -1.3049 -5.7435 -3.2144 O.2 1 UNK1 -0.2489 6 O 5.2540 0.7495 -4.0226 O.3 0 UNK0 -0.4638 7 O 5.2143 -1.4939 -3.5827 O.2 0 UNK0 -0.2491 8 N 0.0723 -3.0008 -4.9571 N.am 1 UNK1 -0.2821 9 N 2.7842 -1.6231 -5.2080 N.3 1 UNK1 -0.2937 10 C -0.9411 -4.0841 -4.9489 C.3 1 UNK1 0.1271 11 C -2.2545 -3.4230 -4.4790 C.3 1 UNK1 0.0018 12 C -0.1702 -2.1275 -6.1176 C.3 0 UNK0 0.0410 13 C -2.5988 -2.2013 -5.3235 C.ar 1 UNK1 -0.0367 14 C -1.5972 -1.5803 -6.1050 C.ar 1 UNK1 -0.0232 15 C 1.9220 -1.5209 -4.0088 C.3 1 UNK1 0.0827 16 C 0.8978 -2.6747 -3.9148 C.2 1 UNK1 0.2333 17 C 3.8086 -0.5727 -5.3736 C.3 0 UNK0 0.1067 18 C -3.9057 -1.6797 -5.3178 C.ar 1 UNK1 -0.0127 19 C -0.6115 -5.3663 -4.1575 C.2 1 UNK1 0.3258 20 C -1.9289 -0.4587 -6.8852 C.ar 1 UNK1 -0.0114 21 C 4.5258 -0.7837 -6.7289 C.3 0 UNK0 -0.0232 22 C 1.2493 -0.1420 -3.8142 C.3 1 UNK1 -0.0411 23 C -4.2474 -0.5415 -6.0952 C.ar 1 UNK1 0.1618 24 C -3.2393 0.0617 -6.9052 C.ar 1 UNK1 0.1618 25 C 5.3614 0.4077 -7.2429 C.3 0 UNK0 -0.0258 26 C 4.8318 -0.5107 -4.2195 C.2 0 UNK0 0.3243 27 C 4.5426 1.6693 -7.4615 C.ar 0 UNK0 -0.0473 28 C 4.7497 2.8041 -6.6489 C.ar 0 UNK0 -0.0586 29 C 3.5655 1.7112 -8.4789 C.ar 0 UNK0 -0.0586 30 C -6.5141 -0.5969 -5.2616 C.3 1 UNK1 0.0790 31 C -4.6950 1.4400 -8.2607 C.3 1 UNK1 0.0790 32 C 6.1973 1.0216 -2.9997 C.3 0 UNK0 0.0897 33 C 3.9811 3.9676 -6.8464 C.ar 0 UNK0 -0.0615 34 C 2.7971 2.8749 -8.6766 C.ar 0 UNK0 -0.0615 35 C 3.0040 4.0031 -7.8597 C.ar 0 UNK0 -0.0617 36 C 6.5582 2.5088 -3.0238 C.3 0 UNK0 -0.0306 37 H -1.0824 -4.4239 -5.9761 H 1 UNK1 0.0620 38 H -3.0792 -4.1349 -4.5379 H 1 UNK1 0.0337 39 H -2.1787 -3.1088 -3.4367 H 1 UNK1 0.0337 40 H 0.5153 -1.2940 -6.2238 H 0 UNK0 0.0514 41 H -0.0378 -2.7134 -7.0280 H 0 UNK0 0.0514 42 H 2.5664 -1.6593 -3.1396 H 1 UNK1 0.0554 43 H 3.2860 0.3823 -5.4277 H 0 UNK0 0.0576 44 H 3.2060 -2.5394 -5.2682 H 1 UNK1 0.1234 45 H -4.6338 -2.1734 -4.6928 H 1 UNK1 0.0658 46 H -1.1667 0.0115 -7.4896 H 1 UNK1 0.0659 47 H 5.1678 -1.6639 -6.6665 H 0 UNK0 0.0289 48 H 3.7811 -1.0248 -7.4890 H 0 UNK0 0.0289 49 H 0.7801 0.2388 -4.7199 H 1 UNK1 0.0249 50 H 0.4814 -0.1819 -3.0405 H 1 UNK1 0.0249 51 H 1.9754 0.6041 -3.4907 H 1 UNK1 0.0249 52 H 6.1882 0.6158 -6.5632 H 0 UNK0 0.0314 53 H 5.8232 0.1381 -8.1933 H 0 UNK0 0.0314 54 H 0.6197 -6.8412 -4.0064 H 1 UNK1 0.2951 55 H 5.4956 2.7864 -5.8689 H 0 UNK0 0.0620 56 H 3.4002 0.8491 -9.1085 H 0 UNK0 0.0620 57 H -6.2417 -0.5797 -4.2055 H 1 UNK1 0.0660 58 H -7.4450 -0.0404 -5.3690 H 1 UNK1 0.0660 59 H -6.7088 -1.6246 -5.5712 H 1 UNK1 0.0660 60 H -5.2080 0.5341 -8.5869 H 1 UNK1 0.0660 61 H -4.5817 2.0826 -9.1336 H 1 UNK1 0.0660 62 H -5.3166 1.9770 -7.5439 H 1 UNK1 0.0660 63 H 5.7757 0.7533 -2.0301 H 0 UNK0 0.0694 64 H 7.0936 0.4178 -3.1486 H 0 UNK0 0.0694 65 H 4.1413 4.8327 -6.2199 H 0 UNK0 0.0618 66 H 2.0484 2.9016 -9.4546 H 0 UNK0 0.0618 67 H 2.4144 4.8953 -8.0110 H 0 UNK0 0.0618 68 H 7.2655 2.7481 -2.2298 H 0 UNK0 0.0262 69 H 7.0172 2.7859 -3.9728 H 0 UNK0 0.0262 70 H 5.6734 3.1300 -2.8824 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.0354 -3.9794 -3.6670 O.2 1 UNK1 -0.2739 2 O -0.0412 -5.6510 -6.4367 O.3 1 UNK1 -0.4793 3 O -5.3663 -0.1359 -5.2042 O.3 1 UNK1 -0.4914 4 O -3.5715 1.0586 -7.1687 O.3 1 UNK1 -0.4914 5 O -2.1812 -5.0099 -6.1374 O.2 1 UNK1 -0.2489 6 O 5.1718 -0.4714 -3.1296 O.3 0 UNK0 -0.4638 7 O 5.9205 -0.1362 -5.2640 O.2 0 UNK0 -0.2491 8 N 0.4671 -3.0670 -5.0251 N.am 1 UNK1 -0.2821 9 N 2.5466 -0.7658 -4.4764 N.3 1 UNK1 -0.2937 10 C -0.5581 -4.0484 -4.6116 C.3 1 UNK1 0.1271 11 C -1.7051 -3.2749 -3.9287 C.3 1 UNK1 0.0018 12 C -0.0001 -2.0550 -5.9982 C.3 0 UNK0 0.0410 13 C -2.2415 -2.1302 -4.7686 C.ar 1 UNK1 -0.0367 14 C -1.4190 -1.5484 -5.7532 C.ar 1 UNK1 -0.0232 15 C 2.8387 -2.1468 -4.9272 C.3 1 UNK1 0.0827 16 C 1.7240 -3.1282 -4.5016 C.2 1 UNK1 0.2333 17 C 3.5598 0.2940 -4.6921 C.3 0 UNK0 0.1067 18 C -3.5512 -1.6539 -4.5728 C.ar 1 UNK1 -0.0127 19 C -1.0043 -4.9357 -5.7891 C.2 1 UNK1 0.3258 20 C -1.9229 -0.4894 -6.5294 C.ar 1 UNK1 -0.0114 21 C 3.3753 0.9656 -6.0759 C.3 0 UNK0 -0.0232 22 C 3.1926 -2.2899 -6.4245 C.3 1 UNK1 -0.0411 23 C -4.0696 -0.5867 -5.3528 C.ar 1 UNK1 0.1618 24 C -3.2265 0.0124 -6.3357 C.ar 1 UNK1 0.1618 25 C 4.0018 2.3681 -6.1814 C.3 0 UNK0 -0.0258 26 C 5.0238 -0.1198 -4.4189 C.2 0 UNK0 0.3243 27 C 3.7663 2.9941 -7.5425 C.ar 0 UNK0 -0.0473 28 C 2.6273 3.7955 -7.7680 C.ar 0 UNK0 -0.0586 29 C 4.6826 2.7708 -8.5917 C.ar 0 UNK0 -0.0586 30 C -6.2010 -0.7394 -4.2260 C.3 1 UNK1 0.0790 31 C -4.5781 1.9748 -6.7660 C.3 1 UNK1 0.0790 32 C 6.4350 -0.9137 -2.6622 C.3 0 UNK0 0.0897 33 C 2.4077 4.3720 -9.0344 C.ar 0 UNK0 -0.0615 34 C 4.4625 3.3476 -9.8578 C.ar 0 UNK0 -0.0615 35 C 3.3254 4.1486 -10.0792 C.ar 0 UNK0 -0.0617 36 C 6.3148 -1.3163 -1.1906 C.3 0 UNK0 -0.0306 37 H -0.1721 -4.7485 -3.8707 H 1 UNK1 0.0620 38 H -2.5191 -3.9537 -3.6700 H 1 UNK1 0.0337 39 H -1.3493 -2.8569 -2.9863 H 1 UNK1 0.0337 40 H 0.6224 -1.1661 -6.0228 H 0 UNK0 0.0514 41 H 0.0472 -2.4849 -6.9993 H 0 UNK0 0.0514 42 H 3.7181 -2.4889 -4.3797 H 1 UNK1 0.0554 43 H 3.3146 1.0676 -3.9632 H 0 UNK0 0.0576 44 H 2.2734 -0.7798 -3.5036 H 1 UNK1 0.1234 45 H -4.1476 -2.1377 -3.8149 H 1 UNK1 0.0658 46 H -1.2944 -0.0418 -7.2857 H 1 UNK1 0.0659 47 H 3.7825 0.3383 -6.8681 H 0 UNK0 0.0289 48 H 2.3083 1.0540 -6.2869 H 0 UNK0 0.0289 49 H 4.2043 -1.9383 -6.6238 H 1 UNK1 0.0249 50 H 3.1631 -3.3336 -6.7403 H 1 UNK1 0.0249 51 H 2.5207 -1.7327 -7.0754 H 1 UNK1 0.0249 52 H 3.5860 3.0220 -5.4139 H 0 UNK0 0.0314 53 H 5.0758 2.3283 -5.9980 H 0 UNK0 0.0314 54 H -0.3978 -6.1701 -7.1408 H 1 UNK1 0.2951 55 H 1.9183 3.9684 -6.9716 H 0 UNK0 0.0620 56 H 5.5551 2.1550 -8.4282 H 0 UNK0 0.0620 57 H -5.7931 -0.6171 -3.2218 H 1 UNK1 0.0660 58 H -7.1784 -0.2573 -4.2436 H 1 UNK1 0.0660 59 H -6.3547 -1.7997 -4.4306 H 1 UNK1 0.0660 60 H -4.4741 2.8927 -7.3443 H 1 UNK1 0.0660 61 H -5.5746 1.5801 -6.9648 H 1 UNK1 0.0660 62 H -4.4908 2.2420 -5.7118 H 1 UNK1 0.0660 63 H 6.7736 -1.7645 -3.2552 H 0 UNK0 0.0694 64 H 7.1714 -0.1171 -2.7762 H 0 UNK0 0.0694 65 H 1.5349 4.9850 -9.2044 H 0 UNK0 0.0618 66 H 5.1657 3.1749 -10.6592 H 0 UNK0 0.0618 67 H 3.1567 4.5906 -11.0502 H 0 UNK0 0.0618 68 H 7.2735 -1.6622 -0.8040 H 0 UNK0 0.0262 69 H 5.9916 -0.4740 -0.5784 H 0 UNK0 0.0262 70 H 5.5921 -2.1226 -1.0628 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE MOEXIPRIL 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8168 -3.9741 -3.7956 O.2 1 UNK1 -0.2739 2 O 0.6268 -6.4818 -5.5552 O.3 1 UNK1 -0.4793 3 O -4.7577 0.2884 -4.8111 O.3 1 UNK1 -0.4914 4 O -3.0291 1.4378 -6.8544 O.3 1 UNK1 -0.4914 5 O -0.6908 -6.1375 -3.7574 O.2 1 UNK1 -0.2489 6 O 4.3537 -0.0537 -2.9255 O.3 0 UNK0 -0.4638 7 O 5.5272 0.2293 -4.8675 O.2 0 UNK0 -0.2491 8 N 0.5057 -3.3453 -5.5518 N.am 1 UNK1 -0.2821 9 N 2.1544 -0.7844 -4.7714 N.3 1 UNK1 -0.2937 10 C -0.5929 -4.3262 -5.3712 C.3 1 UNK1 0.1271 11 C -1.6527 -3.6094 -4.5068 C.3 1 UNK1 0.0018 12 C 0.0762 -2.3227 -6.5206 C.3 0 UNK0 0.0410 13 C -2.0511 -2.2653 -5.1063 C.ar 1 UNK1 -0.0367 14 C -1.2180 -1.6486 -6.0679 C.ar 1 UNK1 -0.0232 15 C 2.6893 -2.1477 -5.0009 C.3 1 UNK1 0.0827 16 C 1.6142 -3.2307 -4.7559 C.2 1 UNK1 0.2333 17 C 3.0651 0.3797 -4.8690 C.3 0 UNK0 0.1067 18 C -3.2357 -1.6270 -4.6947 C.ar 1 UNK1 -0.0127 19 C -0.2297 -5.7194 -4.8181 C.2 1 UNK1 0.3258 20 C -1.5967 -0.4102 -6.6155 C.ar 1 UNK1 -0.0114 21 C 3.1243 0.9137 -6.3218 C.3 0 UNK0 -0.0232 22 C 3.4187 -2.3607 -6.3472 C.3 1 UNK1 -0.0411 23 C -3.6219 -0.3720 -5.2358 C.ar 1 UNK1 0.1618 24 C -2.7910 0.2309 -6.2269 C.ar 1 UNK1 0.1618 25 C 3.5969 2.3746 -6.4350 C.3 0 UNK0 -0.0258 26 C 4.4651 0.1842 -4.2442 C.2 0 UNK0 0.3243 27 C 3.5936 2.8622 -7.8710 C.ar 0 UNK0 -0.0473 28 C 2.4411 3.4707 -8.4111 C.ar 0 UNK0 -0.0586 29 C 4.7414 2.7016 -8.6754 C.ar 0 UNK0 -0.0586 30 C -5.5841 -0.3183 -3.8278 C.3 1 UNK1 0.0790 31 C -4.3630 1.9029 -6.9944 C.3 1 UNK1 0.0790 32 C 5.5186 -0.2899 -2.1530 C.3 0 UNK0 0.0897 33 C 2.4378 3.9185 -9.7466 C.ar 0 UNK0 -0.0615 34 C 4.7375 3.1497 -10.0108 C.ar 0 UNK0 -0.0615 35 C 3.5859 3.7585 -10.5465 C.ar 0 UNK0 -0.0617 36 C 5.1119 -0.6024 -0.7110 C.3 0 UNK0 -0.0306 37 H -1.0337 -4.5258 -6.3492 H 1 UNK1 0.0620 38 H -2.5452 -4.2296 -4.4101 H 1 UNK1 0.0337 39 H -1.2752 -3.4351 -3.4979 H 1 UNK1 0.0337 40 H 0.8051 -1.5499 -6.7373 H 0 UNK0 0.0514 41 H -0.1087 -2.8066 -7.4805 H 0 UNK0 0.0514 42 H 3.4381 -2.3319 -4.2290 H 1 UNK1 0.0554 43 H 2.5755 1.1666 -4.2938 H 0 UNK0 0.0576 44 H 1.6627 -0.7585 -3.8888 H 1 UNK1 0.1234 45 H -3.8321 -2.1242 -3.9454 H 1 UNK1 0.0658 46 H -0.9642 0.0587 -7.3554 H 1 UNK1 0.0659 47 H 3.7659 0.2865 -6.9397 H 0 UNK0 0.0289 48 H 2.1288 0.8451 -6.7635 H 0 UNK0 0.0289 49 H 4.3952 -1.8780 -6.3460 H 1 UNK1 0.0249 50 H 3.6033 -3.4200 -6.5305 H 1 UNK1 0.0249 51 H 2.8677 -1.9756 -7.2031 H 1 UNK1 0.0249 52 H 2.9525 3.0231 -5.8401 H 0 UNK0 0.0314 53 H 4.6023 2.4898 -6.0294 H 0 UNK0 0.0314 54 H 0.8037 -7.3134 -5.1436 H 1 UNK1 0.2951 55 H 1.5563 3.5938 -7.8035 H 0 UNK0 0.0620 56 H 5.6265 2.2327 -8.2706 H 0 UNK0 0.0620 57 H -5.0484 -0.4617 -2.8885 H 1 UNK1 0.0660 58 H -6.4341 0.3328 -3.6240 H 1 UNK1 0.0660 59 H -5.9790 -1.2750 -4.1721 H 1 UNK1 0.0660 60 H -4.3999 2.6378 -7.7983 H 1 UNK1 0.0660 61 H -5.0525 1.0986 -7.2556 H 1 UNK1 0.0660 62 H -4.7053 2.4006 -6.0869 H 1 UNK1 0.0660 63 H 6.0792 -1.1268 -2.5720 H 0 UNK0 0.0694 64 H 6.1652 0.5881 -2.1804 H 0 UNK0 0.0694 65 H 1.5540 4.3840 -10.1576 H 0 UNK0 0.0618 66 H 5.6176 3.0255 -10.6243 H 0 UNK0 0.0618 67 H 3.5830 4.1017 -11.5706 H 0 UNK0 0.0618 68 H 5.9897 -0.7897 -0.0927 H 0 UNK0 0.0262 69 H 4.5628 0.2294 -0.2692 H 0 UNK0 0.0262 70 H 4.4763 -1.4872 -0.6663 H 0 UNK0 0.0262 @BOND 1 1 16 2 2 2 19 1 3 2 54 1 4 3 23 1 5 3 30 1 6 4 24 1 7 4 31 1 8 5 19 2 9 6 26 1 10 6 32 1 11 7 26 2 12 8 10 1 13 8 12 1 14 8 16 am 15 9 44 1 16 9 15 1 17 9 17 1 18 10 11 1 19 10 19 1 20 10 37 1 21 11 13 1 22 11 38 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 ar 28 13 18 ar 29 14 20 ar 30 15 16 1 31 15 22 1 32 15 42 1 33 17 21 1 34 17 26 1 35 17 43 1 36 18 23 ar 37 18 45 1 38 20 24 ar 39 20 46 1 40 21 25 1 41 21 47 1 42 21 48 1 43 22 49 1 44 22 50 1 45 22 51 1 46 23 24 ar 47 25 27 1 48 25 52 1 49 25 53 1 50 27 28 ar 51 27 29 ar 52 28 33 ar 53 28 55 1 54 29 34 ar 55 29 56 1 56 30 57 1 57 30 58 1 58 30 59 1 59 31 60 1 60 31 61 1 61 31 62 1 62 32 36 1 63 32 63 1 64 32 64 1 65 33 35 ar 66 33 65 1 67 34 35 ar 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.0726 1.3129 2.1684 F 1 LIG1 -0.1978 2 F 3.1980 0.1638 0.3151 F 1 LIG1 -0.1978 3 O 0.3644 1.6365 0.1608 O.3 1 LIG1 -0.3422 4 O 1.5350 -1.3826 1.6590 O.3 1 LIG1 -0.3830 5 O -2.0894 -0.1393 -0.3056 O.3 1 LIG1 -0.3924 6 O 0.5649 2.8097 2.7740 O.2 1 LIG1 -0.2444 7 N 1.8201 3.3473 0.9011 N.ar 1 LIG1 -0.2670 8 N 1.3014 4.9346 2.5981 N.ar 1 LIG1 -0.1783 9 N 1.9914 7.1119 2.4838 N.pl3 1 LIG1 -0.3430 10 C 1.1921 -0.0146 1.5470 C.3 1 LIG1 0.1508 11 C 2.3827 0.8403 1.1284 C.3 1 LIG1 0.3207 12 C 0.1825 0.2488 0.4259 C.3 1 LIG1 0.1159 13 C 1.7147 1.9596 0.2988 C.3 1 LIG1 0.2055 14 C -1.2735 -0.0123 0.8399 C.3 1 LIG1 0.0731 15 C 2.4706 4.3541 0.2017 C.ar 1 LIG1 0.0153 16 C 1.1918 3.6512 2.1345 C.ar 1 LIG1 0.3523 17 C 2.5663 5.6169 0.6726 C.ar 1 LIG1 -0.0056 18 C 1.9387 5.8861 1.9457 C.ar 1 LIG1 0.1230 19 H 0.7928 0.3274 2.5013 H 1 LIG1 0.0682 20 H 0.4571 -0.3277 -0.4599 H 1 LIG1 0.0648 21 H 2.1487 2.0346 -0.6994 H 1 LIG1 0.0902 22 H -1.3430 -0.9477 1.3962 H 1 LIG1 0.0584 23 H -1.6473 0.7798 1.4898 H 1 LIG1 0.0584 24 H 2.2130 -1.4673 2.3121 H 1 LIG1 0.2101 25 H 2.9336 4.1381 -0.7504 H 1 LIG1 0.0812 26 H -2.9783 -0.2976 -0.0265 H 1 LIG1 0.2095 27 H 3.0956 6.3647 0.0996 H 1 LIG1 0.0666 28 H 1.5457 7.2831 3.3735 H 1 LIG1 0.1437 29 H 2.4716 7.8594 2.0046 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 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-0.0056 18 C 2.0277 5.8210 1.9241 C.ar 1 LIG1 0.1230 19 H 1.5656 -1.2319 1.2734 H 1 LIG1 0.0682 20 H 0.4451 -0.2906 -0.5917 H 1 LIG1 0.0648 21 H 2.0548 1.9782 -0.7439 H 1 LIG1 0.0902 22 H -1.2920 -1.1785 1.2020 H 1 LIG1 0.0584 23 H -1.6784 0.5166 1.4617 H 1 LIG1 0.0584 24 H 0.6133 0.8757 2.8672 H 1 LIG1 0.2101 25 H 2.9066 4.0608 -0.8047 H 1 LIG1 0.0812 26 H -2.9593 -0.4628 -0.1534 H 1 LIG1 0.2095 27 H 3.1361 6.2829 0.0442 H 1 LIG1 0.0666 28 H 1.7055 7.2213 3.3664 H 1 LIG1 0.1437 29 H 2.5991 7.7839 1.9706 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.4752 1.1214 2.3990 F 1 LIG1 -0.1978 2 F 3.4507 0.5129 0.5579 F 1 LIG1 -0.1978 3 O 0.1352 1.5378 0.3834 O.3 1 LIG1 -0.3422 4 O 1.5437 -1.1884 -0.0918 O.3 1 LIG1 -0.3830 5 O -1.2592 -0.9058 -0.7141 O.3 1 LIG1 -0.3924 6 O 0.5008 2.9951 2.7801 O.2 1 LIG1 -0.2444 7 N 1.7149 3.2716 0.8214 N.ar 1 LIG1 -0.2670 8 N 1.3818 5.0337 2.3883 N.ar 1 LIG1 -0.1783 9 N 2.2222 7.1348 2.0585 N.pl3 1 LIG1 -0.3430 10 C 1.3157 -0.4148 1.0720 C.3 1 LIG1 0.1508 11 C 2.2718 0.7683 1.1294 C.3 1 LIG1 0.3207 12 C -0.0468 0.3008 1.0684 C.3 1 LIG1 0.1159 13 C 1.4982 1.8490 0.3420 C.3 1 LIG1 0.2055 14 C -1.3192 -0.4479 0.6211 C.3 1 LIG1 0.0731 15 C 2.4114 4.1621 0.0169 C.ar 1 LIG1 0.0153 16 C 1.1613 3.7267 2.0452 C.ar 1 LIG1 0.3523 17 C 2.6170 5.4498 0.3701 C.ar 1 LIG1 -0.0056 18 C 2.0601 5.8745 1.6335 C.ar 1 LIG1 0.1230 19 H 1.4259 -1.0701 1.9368 H 1 LIG1 0.0682 20 H -0.2273 0.5852 2.1054 H 1 LIG1 0.0648 21 H 1.7733 1.8415 -0.7138 H 1 LIG1 0.0902 22 H -1.4848 -1.3092 1.2687 H 1 LIG1 0.0584 23 H -2.1889 0.2007 0.7288 H 1 LIG1 0.0584 24 H 2.4256 -1.5265 -0.0588 H 1 LIG1 0.2101 25 H 2.8229 3.8282 -0.9249 H 1 LIG1 0.0812 26 H -2.0656 -1.3549 -0.9163 H 1 LIG1 0.2095 27 H 3.1775 6.1028 -0.2834 H 1 LIG1 0.0666 28 H 1.8250 7.4151 2.9435 H 1 LIG1 0.1437 29 H 2.7363 7.7997 1.4995 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.6070 1.0476 2.0587 F 1 LIG1 -0.1978 2 F 3.3230 0.5517 0.0508 F 1 LIG1 -0.1978 3 O 0.0462 1.5971 0.3600 O.3 1 LIG1 -0.3422 4 O 1.5491 -1.3694 1.7158 O.3 1 LIG1 -0.3830 5 O -1.2139 -0.8688 -0.8270 O.3 1 LIG1 -0.3924 6 O 0.6785 2.8570 2.8107 O.2 1 LIG1 -0.2444 7 N 1.6749 3.2932 0.7604 N.ar 1 LIG1 -0.2670 8 N 1.5223 4.9235 2.4898 N.ar 1 LIG1 -0.1783 9 N 2.3343 7.0467 2.2403 N.pl3 1 LIG1 -0.3430 10 C 1.2631 -0.3855 0.7405 C.3 1 LIG1 0.1508 11 C 2.2449 0.7738 0.8035 C.3 1 LIG1 0.3207 12 C -0.0747 0.3211 0.9847 C.3 1 LIG1 0.1159 13 C 1.3988 1.9130 0.1942 C.3 1 LIG1 0.2055 14 C -1.3439 -0.4023 0.5008 C.3 1 LIG1 0.0731 15 C 2.2863 4.2473 -0.0405 C.ar 1 LIG1 0.0153 16 C 1.2590 3.6475 2.0693 C.ar 1 LIG1 0.3523 17 C 2.5360 5.5032 0.3902 C.ar 1 LIG1 -0.0056 18 C 2.1203 5.8240 1.7360 C.ar 1 LIG1 0.1230 19 H 1.2916 -0.8319 -0.2540 H 1 LIG1 0.0682 20 H -0.1787 0.5128 2.0533 H 1 LIG1 0.0648 21 H 1.5561 1.9932 -0.8825 H 1 LIG1 0.0902 22 H -1.5409 -1.2633 1.1402 H 1 LIG1 0.0584 23 H -2.2103 0.2554 0.5749 H 1 LIG1 0.0584 24 H 1.6073 -0.9439 2.5581 H 1 LIG1 0.2101 25 H 2.5926 3.9912 -1.0447 H 1 LIG1 0.0812 26 H -2.0166 -1.3026 -1.0739 H 1 LIG1 0.2095 27 H 3.0269 6.2080 -0.2655 H 1 LIG1 0.0666 28 H 2.0362 7.2542 3.1824 H 1 LIG1 0.1437 29 H 2.7894 7.7557 1.6842 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.5006 0.3931 1.3322 F 1 LIG1 -0.1978 2 F 2.6542 1.3930 -0.4224 F 1 LIG1 -0.1978 3 O 0.1975 1.3271 1.5167 O.3 1 LIG1 -0.3422 4 O 1.6793 -1.0956 -0.6638 O.3 1 LIG1 -0.3830 5 O -2.3391 -0.0725 0.5167 O.3 1 LIG1 -0.3924 6 O 0.6040 3.2297 -0.5596 O.2 1 LIG1 -0.2444 7 N 1.7257 3.1644 1.4714 N.ar 1 LIG1 -0.2670 8 N 1.3871 5.1817 0.2508 N.ar 1 LIG1 -0.1783 9 N 2.1314 7.2069 1.0083 N.pl3 1 LIG1 -0.3430 10 C 1.4178 -0.3877 0.5324 C.3 1 LIG1 0.1508 11 C 2.3755 0.7756 0.7273 C.3 1 LIG1 0.3207 12 C 0.0514 0.3030 0.5300 C.3 1 LIG1 0.1159 13 C 1.5452 1.6701 1.6681 C.3 1 LIG1 0.2055 14 C -1.1057 -0.6310 0.9174 C.3 1 LIG1 0.0731 15 C 2.3553 3.9079 2.4599 C.ar 1 LIG1 0.0153 16 C 1.2042 3.8272 0.3309 C.ar 1 LIG1 0.3523 17 C 2.5248 5.2449 2.3654 C.ar 1 LIG1 -0.0056 18 C 2.0019 5.8845 1.1806 C.ar 1 LIG1 0.1230 19 H 1.4875 -1.0674 1.3835 H 1 LIG1 0.0682 20 H -0.1226 0.7554 -0.4472 H 1 LIG1 0.0648 21 H 1.7840 1.4764 2.7149 H 1 LIG1 0.0902 22 H -1.0003 -1.5885 0.4063 H 1 LIG1 0.0584 23 H -1.1096 -0.8342 1.9887 H 1 LIG1 0.0584 24 H 2.5746 -1.3979 -0.6437 H 1 LIG1 0.2101 25 H 2.7427 3.4154 3.3402 H 1 LIG1 0.0812 26 H -3.0326 -0.6691 0.7537 H 1 LIG1 0.2095 27 H 3.0335 5.7789 3.1551 H 1 LIG1 0.0666 28 H 1.7585 7.6375 0.1746 H 1 LIG1 0.1437 29 H 2.5970 7.7693 1.7054 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.5819 0.4675 0.6349 F 1 LIG1 -0.1978 2 F 2.4554 1.6123 -0.8268 F 1 LIG1 -0.1978 3 O 0.3275 1.2434 1.4586 O.3 1 LIG1 -0.3422 4 O 1.6857 -1.3818 0.8991 O.3 1 LIG1 -0.3830 5 O -2.3387 -0.0590 0.6032 O.3 1 LIG1 -0.3924 6 O 0.3681 3.3714 -0.4563 O.2 1 LIG1 -0.2444 7 N 1.7802 3.1421 1.3715 N.ar 1 LIG1 -0.2670 8 N 1.2086 5.2595 0.4416 N.ar 1 LIG1 -0.1783 9 N 2.0014 7.2251 1.3003 N.pl3 1 LIG1 -0.3430 10 C 1.4004 -0.2855 0.0453 C.3 1 LIG1 0.1508 11 C 2.3612 0.8715 0.2777 C.3 1 LIG1 0.3207 12 C 0.0402 0.3419 0.3863 C.3 1 LIG1 0.1159 13 C 1.6720 1.6288 1.4292 C.3 1 LIG1 0.2055 14 C -1.0689 -0.6516 0.7775 C.3 1 LIG1 0.0731 15 C 2.5294 3.8055 2.3335 C.ar 1 LIG1 0.0153 16 C 1.0769 3.8975 0.3985 C.ar 1 LIG1 0.3523 17 C 2.6462 5.1511 2.3626 C.ar 1 LIG1 -0.0056 18 C 1.9354 5.8876 1.3436 C.ar 1 LIG1 0.1230 19 H 1.4355 -0.6437 -0.9843 H 1 LIG1 0.0682 20 H -0.2795 0.9182 -0.4821 H 1 LIG1 0.0648 21 H 2.0844 1.3382 2.3963 H 1 LIG1 0.0902 22 H -1.0297 -1.5301 0.1326 H 1 LIG1 0.0584 23 H -0.9504 -0.9960 1.8053 H 1 LIG1 0.0584 24 H 1.6554 -1.0836 1.7952 H 1 LIG1 0.2101 25 H 3.0571 3.2417 3.0894 H 1 LIG1 0.0812 26 H -3.0016 -0.6877 0.8447 H 1 LIG1 0.2095 27 H 3.2519 5.6212 3.1239 H 1 LIG1 0.0666 28 H 1.4969 7.7239 0.5819 H 1 LIG1 0.1437 29 H 2.5501 7.7313 1.9799 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.3149 0.0740 0.7304 F 1 LIG1 -0.1978 2 F 2.7070 1.5554 -0.7303 F 1 LIG1 -0.1978 3 O 0.4519 1.2786 1.7503 O.3 1 LIG1 -0.3422 4 O 0.4900 0.2618 -1.2535 O.3 1 LIG1 -0.3830 5 O -1.9642 0.4635 0.2063 O.3 1 LIG1 -0.3924 6 O 0.1727 3.0962 -0.3985 O.2 1 LIG1 -0.2444 7 N 1.7983 3.1570 1.2516 N.ar 1 LIG1 -0.2670 8 N 1.0114 5.1169 0.1540 N.ar 1 LIG1 -0.1783 9 N 1.7930 7.2023 0.6734 N.pl3 1 LIG1 -0.3430 10 C 1.1250 -0.1166 -0.0477 C.3 1 LIG1 0.1508 11 C 2.2905 0.8111 0.2980 C.3 1 LIG1 0.3207 12 C 0.2351 -0.0144 1.2057 C.3 1 LIG1 0.1159 13 C 1.7664 1.6600 1.4834 C.3 1 LIG1 0.2055 14 C -1.2672 -0.3527 1.1242 C.3 1 LIG1 0.0731 15 C 2.6148 3.9598 2.0352 C.ar 1 LIG1 0.0153 16 C 0.9482 3.7561 0.2894 C.ar 1 LIG1 0.3523 17 C 2.6623 5.3023 1.8903 C.ar 1 LIG1 -0.0056 18 C 1.8026 5.8790 0.8824 C.ar 1 LIG1 0.1230 19 H 1.4684 -1.1421 -0.1891 H 1 LIG1 0.0682 20 H 0.6658 -0.6986 1.9391 H 1 LIG1 0.0648 21 H 2.3489 1.4868 2.3897 H 1 LIG1 0.0902 22 H -1.4025 -1.3937 0.8302 H 1 LIG1 0.0584 23 H -1.7250 -0.2384 2.1070 H 1 LIG1 0.0584 24 H 1.1481 0.3464 -1.9261 H 1 LIG1 0.2101 25 H 3.2517 3.5128 2.7849 H 1 LIG1 0.0812 26 H -1.6798 1.3579 0.3279 H 1 LIG1 0.2095 27 H 3.3244 5.8864 2.5133 H 1 LIG1 0.0666 28 H 1.1849 7.5887 -0.0341 H 1 LIG1 0.1437 29 H 2.3880 7.8094 1.2179 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE GEMCITABINE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.1755 -0.0152 0.7158 F 1 LIG1 -0.1978 2 F 2.7286 1.5728 -0.7156 F 1 LIG1 -0.1978 3 O 0.4918 1.2915 1.8401 O.3 1 LIG1 -0.3422 4 O 1.2535 -1.2173 -0.6035 O.3 1 LIG1 -0.3830 5 O -1.9201 0.6832 0.1583 O.3 1 LIG1 -0.3924 6 O 0.0955 3.0753 -0.3579 O.2 1 LIG1 -0.2444 7 N 1.7788 3.1824 1.2314 N.ar 1 LIG1 -0.2670 8 N 0.9186 5.1153 0.1396 N.ar 1 LIG1 -0.1783 9 N 1.6817 7.2204 0.6044 N.pl3 1 LIG1 -0.3430 10 C 0.9697 0.0796 -0.1131 C.3 1 LIG1 0.1508 11 C 2.2381 0.8304 0.2790 C.3 1 LIG1 0.3207 12 C 0.1965 0.0508 1.2107 C.3 1 LIG1 0.1159 13 C 1.7833 1.6874 1.4855 C.3 1 LIG1 0.2055 14 C -1.3263 -0.1557 1.1274 C.3 1 LIG1 0.0731 15 C 2.6083 4.0102 1.9751 C.ar 1 LIG1 0.0153 16 C 0.8843 3.7556 0.2938 C.ar 1 LIG1 0.3523 17 C 2.6271 5.3513 1.8123 C.ar 1 LIG1 -0.0056 18 C 1.7219 5.9002 0.8292 C.ar 1 LIG1 0.1230 19 H 0.4285 0.6340 -0.8782 H 1 LIG1 0.0682 20 H 0.6209 -0.7223 1.8538 H 1 LIG1 0.0648 21 H 2.4306 1.5382 2.3508 H 1 LIG1 0.0902 22 H -1.5451 -1.1884 0.8551 H 1 LIG1 0.0584 23 H -1.7893 0.0238 2.0981 H 1 LIG1 0.0584 24 H 1.8047 -1.6606 0.0232 H 1 LIG1 0.2101 25 H 3.2797 3.5854 2.7075 H 1 LIG1 0.0812 26 H -1.6615 1.5765 0.3352 H 1 LIG1 0.2095 27 H 3.3008 5.9546 2.4039 H 1 LIG1 0.0666 28 H 1.0422 7.5873 -0.0856 H 1 LIG1 0.1437 29 H 2.2854 7.8445 1.1194 H 1 LIG1 0.1437 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 24 1 6 4 10 1 7 5 14 1 8 5 26 1 9 6 16 2 10 7 15 ar 11 7 16 ar 12 7 13 1 13 8 16 ar 14 8 18 ar 15 9 18 1 16 9 28 1 17 9 29 1 18 10 11 1 19 10 12 1 20 10 19 1 21 11 13 1 22 12 14 1 23 12 20 1 24 13 21 1 25 14 22 1 26 14 23 1 27 15 17 ar 28 15 25 1 29 17 18 ar 30 17 27 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8251 1.8692 0.9846 O.2 1 LIG1 -0.2748 2 O -0.1282 1.2220 4.4555 O.2 1 LIG1 -0.2522 3 N 0.7949 -0.3340 -0.7003 N.3 1 LIG1 -0.2942 4 N -4.3551 0.3563 -3.7275 N.ar 1 LIG1 -0.3604 5 N 0.5085 2.5601 2.6928 N.am 1 LIG1 -0.2257 6 N -1.0704 3.2433 4.1743 N.am 1 LIG1 -0.2992 7 N -0.2648 6.9017 0.3528 N.3 1 LIG1 -0.3083 8 C -1.4229 0.6641 -0.1341 C.3 1 LIG1 0.0014 9 C -0.6386 -0.3145 -1.0668 C.3 1 LIG1 0.0216 10 C -1.2285 0.2690 1.3419 C.3 1 LIG1 -0.0324 11 C 0.2662 0.2032 1.7096 C.3 1 LIG1 0.0495 12 C -0.8707 0.0479 -2.5634 C.3 1 LIG1 -0.0094 13 C 0.9485 -0.7541 0.7043 C.3 1 LIG1 0.0106 14 C -2.9043 0.7965 -0.4942 C.ar 1 LIG1 -0.0334 15 C -3.1338 0.5531 -1.8624 C.ar 1 LIG1 0.0064 16 C -2.3150 0.1933 -2.9566 C.ar 1 LIG1 -0.0206 17 C 1.5913 -1.2104 -1.5697 C.3 1 LIG1 0.0172 18 C 0.9307 1.6137 1.7951 C.2 1 LIG1 0.2273 19 C -4.4123 0.6441 -2.3929 C.ar 1 LIG1 0.0470 20 C -3.9866 1.1537 0.3383 C.ar 1 LIG1 -0.0576 21 C -3.0528 0.0720 -4.1045 C.ar 1 LIG1 0.0060 22 C -5.4783 0.9834 -1.5765 C.ar 1 LIG1 -0.0378 23 C -5.2800 1.2430 -0.2069 C.ar 1 LIG1 -0.0595 24 C 3.0700 -1.2248 -1.2267 C.2 1 LIG1 -0.0772 25 C 0.9884 3.9520 2.4910 C.3 1 LIG1 0.0250 26 C -0.1990 2.2785 3.8253 C.2 1 LIG1 0.3085 27 C 0.1455 4.6975 1.4378 C.3 1 LIG1 -0.0238 28 C 3.7992 -2.3391 -1.0673 C.2 1 LIG1 -0.1014 29 C 0.6294 6.1425 1.2253 C.3 1 LIG1 -0.0003 30 C -1.9856 3.1888 5.3079 C.3 1 LIG1 0.0102 31 C 0.0930 8.3125 0.4168 C.3 1 LIG1 -0.0130 32 C -0.1570 6.4625 -1.0343 C.3 1 LIG1 -0.0130 33 C -1.2828 3.5732 6.6162 C.3 1 LIG1 -0.0495 34 H -1.0098 1.6639 -0.2777 H 1 LIG1 0.0364 35 H -1.0375 -1.3186 -0.9110 H 1 LIG1 0.0472 36 H -1.7480 0.9684 1.9935 H 1 LIG1 0.0279 37 H -1.6892 -0.7032 1.5224 H 1 LIG1 0.0279 38 H 0.3737 -0.2865 2.6748 H 1 LIG1 0.0407 39 H -0.3412 0.9728 -2.7957 H 1 LIG1 0.0329 40 H -0.4429 -0.7175 -3.2088 H 1 LIG1 0.0329 41 H 0.5477 -1.7621 0.8238 H 1 LIG1 0.0434 42 H 2.0010 -0.8162 0.9799 H 1 LIG1 0.0434 43 H 1.1939 -2.2264 -1.5512 H 1 LIG1 0.0470 44 H 1.5477 -0.8595 -2.5988 H 1 LIG1 0.0470 45 H -3.8393 1.3635 1.3868 H 1 LIG1 0.0621 46 H -2.7751 -0.1825 -5.1170 H 1 LIG1 0.0810 47 H -5.1452 0.3505 -4.3564 H 1 LIG1 0.1653 48 H -6.4720 1.0535 -1.9934 H 1 LIG1 0.0638 49 H -6.1163 1.5128 0.4213 H 1 LIG1 0.0618 50 H 3.5451 -0.2604 -1.1177 H 1 LIG1 0.0579 51 H 0.9883 4.5183 3.4248 H 1 LIG1 0.0470 52 H 2.0391 3.9664 2.1954 H 1 LIG1 0.0470 53 H 0.1839 4.1473 0.4978 H 1 LIG1 0.0293 54 H -0.9007 4.7081 1.7454 H 1 LIG1 0.0293 55 H 4.8509 -2.2842 -0.8275 H 1 LIG1 0.0532 56 H 3.3571 -3.3189 -1.1735 H 1 LIG1 0.0532 57 H 0.6629 6.6345 2.1986 H 1 LIG1 0.0427 58 H 1.6477 6.1550 0.8331 H 1 LIG1 0.0427 59 H -1.1017 4.0753 3.6032 H 1 LIG1 0.1502 60 H -2.8069 3.8794 5.1153 H 1 LIG1 0.0460 61 H -2.4293 2.1952 5.3910 H 1 LIG1 0.0460 62 H -0.5680 8.9057 -0.2162 H 1 LIG1 0.0391 63 H -0.0049 8.6887 1.4358 H 1 LIG1 0.0391 64 H 1.1203 8.4787 0.0886 H 1 LIG1 0.0391 65 H -0.7899 7.0750 -1.6776 H 1 LIG1 0.0391 66 H 0.8690 6.5376 -1.3976 H 1 LIG1 0.0391 67 H -0.4877 5.4312 -1.1520 H 1 LIG1 0.0391 68 H -1.9847 3.5611 7.4502 H 1 LIG1 0.0245 69 H -0.4764 2.8785 6.8532 H 1 LIG1 0.0245 70 H -0.8563 4.5748 6.5553 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.9193 1.7389 1.0735 O.2 1 LIG1 -0.2748 2 O -0.3335 1.3049 4.3819 O.2 1 LIG1 -0.2522 3 N 0.8249 -0.4538 -0.6083 N.3 1 LIG1 -0.2942 4 N -4.0962 2.0482 -2.8680 N.ar 1 LIG1 -0.3604 5 N 0.4661 2.5451 2.6137 N.am 1 LIG1 -0.2257 6 N -1.2050 3.3286 3.9404 N.am 1 LIG1 -0.2992 7 N -0.1635 6.6783 -0.1084 N.3 1 LIG1 -0.3083 8 C -1.6121 -0.5245 0.1063 C.3 1 LIG1 0.0014 9 C -0.5757 -0.2920 -1.0333 C.3 1 LIG1 0.0216 10 C -1.2372 0.2428 1.3882 C.3 1 LIG1 -0.0324 11 C 0.2704 0.1397 1.7553 C.3 1 LIG1 0.0495 12 C -0.7265 1.0951 -1.7061 C.3 1 LIG1 -0.0094 13 C 0.9848 -0.8516 0.7968 C.3 1 LIG1 0.0106 14 C -3.0430 -0.2100 -0.3123 C.ar 1 LIG1 -0.0334 15 C -3.0991 0.7296 -1.3613 C.ar 1 LIG1 0.0064 16 C -2.1337 1.4281 -2.1257 C.ar 1 LIG1 -0.0206 17 C 1.5577 -1.3122 -1.5381 C.3 1 LIG1 0.0172 18 C 0.9527 1.5427 1.8149 C.2 1 LIG1 0.2273 19 C -4.3215 1.1475 -1.8648 C.ar 1 LIG1 0.0470 20 C -4.2334 -0.7265 0.2338 C.ar 1 LIG1 -0.0576 21 C -2.7357 2.2412 -3.0493 C.ar 1 LIG1 0.0060 22 C -5.4974 0.6424 -1.3332 C.ar 1 LIG1 -0.0378 23 C -5.4695 -0.2964 -0.2825 C.ar 1 LIG1 -0.0595 24 C 3.0470 -1.3542 -1.2546 C.2 1 LIG1 -0.0772 25 C 0.9526 3.9233 2.3451 C.3 1 LIG1 0.0250 26 C -0.3329 2.3319 3.7005 C.2 1 LIG1 0.3085 27 C 0.1807 4.5766 1.1816 C.3 1 LIG1 -0.0238 28 C 3.7655 -2.4815 -1.1461 C.2 1 LIG1 -0.1014 29 C 0.6747 6.0020 0.8805 C.3 1 LIG1 -0.0003 30 C -2.2023 3.3444 5.0039 C.3 1 LIG1 0.0102 31 C 0.1950 8.0899 -0.1489 C.3 1 LIG1 -0.0130 32 C 0.0232 6.1174 -1.4423 C.3 1 LIG1 -0.0130 33 C -1.5890 3.7740 6.3429 C.3 1 LIG1 -0.0495 34 H -1.6039 -1.5897 0.3425 H 1 LIG1 0.0364 35 H -0.8034 -1.0404 -1.7949 H 1 LIG1 0.0472 36 H -1.5293 1.2850 1.2495 H 1 LIG1 0.0279 37 H -1.8439 -0.1208 2.2185 H 1 LIG1 0.0279 38 H 0.3651 -0.3195 2.7376 H 1 LIG1 0.0407 39 H -0.3716 1.8673 -1.0227 H 1 LIG1 0.0329 40 H -0.0678 1.1477 -2.5735 H 1 LIG1 0.0329 41 H 0.6019 -1.8630 0.9399 H 1 LIG1 0.0434 42 H 2.0418 -0.8936 1.0608 H 1 LIG1 0.0434 43 H 1.1484 -2.3235 -1.5142 H 1 LIG1 0.0470 44 H 1.4251 -0.9337 -2.5524 H 1 LIG1 0.0470 45 H -4.1985 -1.4424 1.0418 H 1 LIG1 0.0621 46 H -2.3301 2.9145 -3.7903 H 1 LIG1 0.0810 47 H -4.8143 2.5116 -3.4059 H 1 LIG1 0.1653 48 H -6.4477 0.9706 -1.7276 H 1 LIG1 0.0638 49 H -6.3920 -0.6830 0.1254 H 1 LIG1 0.0618 50 H 3.5402 -0.3990 -1.1456 H 1 LIG1 0.0579 51 H 0.8842 4.5573 3.2315 H 1 LIG1 0.0470 52 H 2.0212 3.9271 2.1226 H 1 LIG1 0.0470 53 H 0.2823 3.9522 0.2945 H 1 LIG1 0.0293 54 H -0.8837 4.6046 1.4175 H 1 LIG1 0.0293 55 H 4.8264 -2.4460 -0.9470 H 1 LIG1 0.0532 56 H 3.3052 -3.4528 -1.2538 H 1 LIG1 0.0532 57 H 0.6452 6.5743 1.8090 H 1 LIG1 0.0427 58 H 1.7157 5.9883 0.5537 H 1 LIG1 0.0427 59 H -1.1756 4.1336 3.3316 H 1 LIG1 0.1502 60 H -2.9907 4.0419 4.7203 H 1 LIG1 0.0460 61 H -2.6741 2.3649 5.0973 H 1 LIG1 0.0460 62 H -0.4259 8.6235 -0.8695 H 1 LIG1 0.0391 63 H 0.0392 8.5548 0.8253 H 1 LIG1 0.0391 64 H 1.2402 8.2279 -0.4301 H 1 LIG1 0.0391 65 H -0.5655 6.6719 -2.1740 H 1 LIG1 0.0391 66 H 1.0695 6.1575 -1.7487 H 1 LIG1 0.0391 67 H -0.3083 5.0805 -1.4885 H 1 LIG1 0.0391 68 H -2.3506 3.8142 7.1218 H 1 LIG1 0.0245 69 H -0.8188 3.0747 6.6698 H 1 LIG1 0.0245 70 H -1.1358 4.7630 6.2699 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8891 1.9188 1.0221 O.2 1 LIG1 -0.2748 2 O -0.3225 1.0541 4.2740 O.2 1 LIG1 -0.2522 3 N 0.8590 -0.0628 -0.9333 N.3 1 LIG1 -0.2942 4 N -4.7713 -0.9274 -2.8732 N.ar 1 LIG1 -0.3604 5 N 0.4697 2.5176 2.6828 N.am 1 LIG1 -0.2257 6 N -1.1800 3.1262 4.1199 N.am 1 LIG1 -0.2992 7 N -0.0545 7.0570 0.6786 N.3 1 LIG1 -0.3083 8 C -1.3159 1.0235 -0.4464 C.3 1 LIG1 0.0014 9 C -0.5210 0.1062 -1.4183 C.3 1 LIG1 0.0216 10 C -1.2573 0.4777 0.9938 C.3 1 LIG1 -0.0324 11 C 0.2011 0.2790 1.4648 C.3 1 LIG1 0.0495 12 C -1.2693 -1.2200 -1.7452 C.3 1 LIG1 -0.0094 13 C 0.9237 -0.6195 0.4267 C.3 1 LIG1 0.0106 14 C -2.7607 1.2402 -0.8749 C.ar 1 LIG1 -0.0334 15 C -3.2504 0.1811 -1.6647 C.ar 1 LIG1 0.0064 16 C -2.7025 -1.0242 -2.1663 C.ar 1 LIG1 -0.0206 17 C 1.7085 -0.7771 -1.8858 C.3 1 LIG1 0.0172 18 C 0.9230 1.6365 1.7357 C.2 1 LIG1 0.2273 19 C -4.5539 0.2034 -2.1369 C.ar 1 LIG1 0.0470 20 C -3.5969 2.3272 -0.5568 C.ar 1 LIG1 -0.0576 21 C -3.6287 -1.7111 -2.9060 C.ar 1 LIG1 0.0060 22 C -5.3832 1.2702 -1.8286 C.ar 1 LIG1 -0.0378 23 C -4.9184 2.3408 -1.0388 C.ar 1 LIG1 -0.0595 24 C 3.1780 -0.7043 -1.5189 C.2 1 LIG1 -0.0772 25 C 0.9977 3.9055 2.6293 C.3 1 LIG1 0.0250 26 C -0.3193 2.1640 3.7387 C.2 1 LIG1 0.3085 27 C 0.2405 4.7598 1.5936 C.3 1 LIG1 -0.0238 28 C 3.9972 -1.7646 -1.4588 C.2 1 LIG1 -0.1014 29 C 0.7686 6.2036 1.5342 C.3 1 LIG1 -0.0003 30 C -2.1673 3.0060 5.1860 C.3 1 LIG1 0.0102 31 C 0.3306 8.4472 0.8824 C.3 1 LIG1 -0.0130 32 C 0.1262 6.7319 -0.7321 C.3 1 LIG1 -0.0130 33 C -1.5379 3.2472 6.5641 C.3 1 LIG1 -0.0495 34 H -0.8486 2.0093 -0.4618 H 1 LIG1 0.0364 35 H -0.4466 0.6538 -2.3593 H 1 LIG1 0.0472 36 H -1.8036 1.1449 1.6594 H 1 LIG1 0.0279 37 H -1.7827 -0.4764 1.0477 H 1 LIG1 0.0279 38 H 0.2031 -0.3029 2.3834 H 1 LIG1 0.0407 39 H -1.2507 -1.8867 -0.8840 H 1 LIG1 0.0329 40 H -0.7476 -1.7520 -2.5400 H 1 LIG1 0.0329 41 H 0.5019 -1.6243 0.4393 H 1 LIG1 0.0434 42 H 1.9623 -0.7334 0.7380 H 1 LIG1 0.0434 43 H 1.4087 -1.8229 -1.9599 H 1 LIG1 0.0470 44 H 1.5910 -0.3324 -2.8746 H 1 LIG1 0.0470 45 H -3.2285 3.1400 0.0522 H 1 LIG1 0.0621 46 H -3.5762 -2.6530 -3.4324 H 1 LIG1 0.0810 47 H -5.6388 -1.1647 -3.3325 H 1 LIG1 0.1653 48 H -6.3980 1.2835 -2.1977 H 1 LIG1 0.0638 49 H -5.5732 3.1672 -0.8039 H 1 LIG1 0.0618 50 H 3.5691 0.2799 -1.3042 H 1 LIG1 0.0579 51 H 0.9533 4.3921 3.6060 H 1 LIG1 0.0470 52 H 2.0647 3.9127 2.3995 H 1 LIG1 0.0470 53 H 0.3262 4.2890 0.6145 H 1 LIG1 0.0293 54 H -0.8227 4.7736 1.8361 H 1 LIG1 0.0293 55 H 5.0378 -1.6472 -1.1948 H 1 LIG1 0.0532 56 H 3.6408 -2.7619 -1.6713 H 1 LIG1 0.0532 57 H 0.7537 6.6113 2.5461 H 1 LIG1 0.0427 58 H 1.8088 6.2212 1.2048 H 1 LIG1 0.0427 59 H -1.1477 4.0063 3.6261 H 1 LIG1 0.1502 60 H -2.9522 3.7410 5.0069 H 1 LIG1 0.0460 61 H -2.6465 2.0262 5.1518 H 1 LIG1 0.0460 62 H -0.2778 9.1090 0.2648 H 1 LIG1 0.0391 63 H 0.1804 8.7399 1.9222 H 1 LIG1 0.0391 64 H 1.3792 8.6118 0.6293 H 1 LIG1 0.0391 65 H -0.4528 7.4132 -1.3567 H 1 LIG1 0.0391 66 H 1.1735 6.8084 -1.0278 H 1 LIG1 0.0391 67 H -0.2204 5.7235 -0.9557 H 1 LIG1 0.0391 68 H -2.2918 3.1877 7.3493 H 1 LIG1 0.0245 69 H -0.7706 2.5048 6.7860 H 1 LIG1 0.0245 70 H -1.0770 4.2338 6.6201 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.9196 2.0412 0.9662 O.2 1 LIG1 -0.2748 2 O -0.0753 1.3219 4.4065 O.2 1 LIG1 -0.2522 3 N 1.0904 -0.3053 -0.6838 N.3 1 LIG1 -0.2942 4 N -3.8860 1.6910 -3.4377 N.ar 1 LIG1 -0.3604 5 N 0.5208 2.6689 2.6344 N.am 1 LIG1 -0.2257 6 N -1.1299 3.2771 4.0730 N.am 1 LIG1 -0.2992 7 N -0.5613 6.8561 0.1399 N.3 1 LIG1 -0.3083 8 C -1.3466 -0.2422 -0.0273 C.3 1 LIG1 0.0014 9 C -0.2376 0.2795 -0.9879 C.3 1 LIG1 0.0216 10 C -1.0127 0.1654 1.4301 C.3 1 LIG1 -0.0324 11 C 0.5084 0.2668 1.7303 C.3 1 LIG1 0.0495 12 C -0.6291 0.2606 -2.4901 C.3 1 LIG1 -0.0094 13 C 1.2642 -0.6516 0.7398 C.3 1 LIG1 0.0106 14 C -2.7659 0.2037 -0.3889 C.ar 1 LIG1 -0.0334 15 C -2.8657 0.7167 -1.6986 C.ar 1 LIG1 0.0064 16 C -1.9719 0.8625 -2.7846 C.ar 1 LIG1 -0.0206 17 C 1.4947 -1.4296 -1.5371 C.3 1 LIG1 0.0172 18 C 1.0379 1.7351 1.7729 C.2 1 LIG1 0.2273 19 C -4.0663 1.2361 -2.1617 C.ar 1 LIG1 0.0470 20 C -3.9085 0.1789 0.4372 C.ar 1 LIG1 -0.0576 21 C -2.5827 1.4685 -3.8503 C.ar 1 LIG1 0.0060 22 C -5.1869 1.2252 -1.3476 C.ar 1 LIG1 -0.0378 23 C -5.1257 0.6909 -0.0464 C.ar 1 LIG1 -0.0595 24 C 2.8810 -1.9625 -1.2220 C.2 1 LIG1 -0.0772 25 C 0.8888 4.0892 2.3957 C.3 1 LIG1 0.0250 26 C -0.1944 2.3622 3.7569 C.2 1 LIG1 0.3085 27 C 0.0057 4.7299 1.3068 C.3 1 LIG1 -0.0238 28 C 3.1647 -3.2566 -1.0128 C.2 1 LIG1 -0.1014 29 C 0.3774 6.2005 1.0490 C.3 1 LIG1 -0.0003 30 C -2.0646 3.1834 5.1881 C.3 1 LIG1 0.0102 31 C -0.3144 8.2918 0.1557 C.3 1 LIG1 -0.0130 32 C -0.4023 6.3772 -1.2291 C.3 1 LIG1 -0.0130 33 C -1.4148 3.6280 6.5047 C.3 1 LIG1 -0.0495 34 H -1.3536 -1.3314 -0.0919 H 1 LIG1 0.0364 35 H -0.1375 1.3404 -0.7558 H 1 LIG1 0.0472 36 H -1.4896 1.1250 1.6311 H 1 LIG1 0.0279 37 H -1.4815 -0.5379 2.1191 H 1 LIG1 0.0279 38 H 0.7011 -0.1745 2.7061 H 1 LIG1 0.0407 39 H 0.1371 0.7752 -3.0708 H 1 LIG1 0.0329 40 H -0.6531 -0.7658 -2.8561 H 1 LIG1 0.0329 41 H 0.9173 -1.6739 0.9005 H 1 LIG1 0.0434 42 H 2.3272 -0.6522 0.9843 H 1 LIG1 0.0434 43 H 0.7643 -2.2367 -1.4614 H 1 LIG1 0.0470 44 H 1.5271 -1.1120 -2.5787 H 1 LIG1 0.0470 45 H -3.8515 -0.2165 1.4406 H 1 LIG1 0.0621 46 H -2.2236 1.7298 -4.8351 H 1 LIG1 0.0810 47 H -4.6004 2.1171 -4.0102 H 1 LIG1 0.1653 48 H -6.1199 1.6266 -1.7145 H 1 LIG1 0.0638 49 H -6.0054 0.6833 0.5803 H 1 LIG1 0.0618 50 H 3.6763 -1.2324 -1.1783 H 1 LIG1 0.0579 51 H 0.8278 4.6819 3.3109 H 1 LIG1 0.0470 52 H 1.9396 4.1811 2.1149 H 1 LIG1 0.0470 53 H 0.1011 4.1529 0.3872 H 1 LIG1 0.0293 54 H -1.0426 4.6682 1.6011 H 1 LIG1 0.0293 55 H 4.1738 -3.5756 -0.7970 H 1 LIG1 0.0532 56 H 2.3950 -4.0134 -1.0537 H 1 LIG1 0.0532 57 H 0.3584 6.7268 2.0046 H 1 LIG1 0.0427 58 H 1.3970 6.2799 0.6681 H 1 LIG1 0.0427 59 H -1.1997 4.0970 3.4879 H 1 LIG1 0.1502 60 H -2.9214 3.8205 4.9678 H 1 LIG1 0.0460 61 H -2.4496 2.1663 5.2772 H 1 LIG1 0.0460 62 H -1.0111 8.8089 -0.5051 H 1 LIG1 0.0391 63 H -0.4541 8.6954 1.1592 H 1 LIG1 0.0391 64 H 0.7011 8.5254 -0.1681 H 1 LIG1 0.0391 65 H -1.0716 6.9160 -1.9008 H 1 LIG1 0.0391 66 H 0.6196 6.5177 -1.5843 H 1 LIG1 0.0391 67 H -0.6519 5.3200 -1.3125 H 1 LIG1 0.0391 68 H -2.1327 3.5854 7.3239 H 1 LIG1 0.0245 69 H -0.5735 2.9866 6.7691 H 1 LIG1 0.0245 70 H -1.0479 4.6526 6.4373 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1822 3.2455 -0.0319 O.2 1 LIG1 -0.2748 2 O 0.1834 1.1847 2.7217 O.2 1 LIG1 -0.2522 3 N 0.5099 -0.6685 -1.1800 N.3 1 LIG1 -0.2942 4 N -5.2424 -2.0762 -2.2562 N.ar 1 LIG1 -0.3604 5 N 0.7811 3.1749 1.7481 N.am 1 LIG1 -0.2257 6 N -0.8129 3.1021 3.3558 N.am 1 LIG1 -0.2992 7 N 0.2362 8.1361 1.7393 N.3 1 LIG1 -0.3083 8 C -1.6102 0.6641 -1.2971 C.3 1 LIG1 0.0014 9 C -0.9683 -0.7496 -1.0931 C.3 1 LIG1 0.0216 10 C -1.0683 1.6584 -0.2574 C.3 1 LIG1 -0.0324 11 C 0.4673 1.6476 -0.3045 C.3 1 LIG1 0.0495 12 C -1.5716 -1.7783 -2.0958 C.3 1 LIG1 -0.0094 13 C 1.0339 0.2281 -0.1369 C.3 1 LIG1 0.0106 14 C -3.1402 0.6500 -1.3083 C.ar 1 LIG1 -0.0334 15 C -3.6515 -0.5905 -1.7357 C.ar 1 LIG1 0.0064 16 C -3.0743 -1.8178 -2.1318 C.ar 1 LIG1 -0.0206 17 C 1.1557 -1.9837 -1.0626 C.3 1 LIG1 0.0172 18 C 1.2101 2.7307 0.5259 C.2 1 LIG1 0.2273 19 C -5.0202 -0.7980 -1.8274 C.ar 1 LIG1 0.0470 20 C -4.0323 1.6948 -0.9853 C.ar 1 LIG1 -0.0576 21 C -4.0398 -2.7344 -2.4546 C.ar 1 LIG1 0.0060 22 C -5.8987 0.2223 -1.5029 C.ar 1 LIG1 -0.0378 23 C -5.4185 1.4767 -1.0806 C.ar 1 LIG1 -0.0595 24 C 2.6704 -1.9335 -1.1535 C.2 1 LIG1 -0.0772 25 C 1.3168 4.4724 2.2341 C.3 1 LIG1 0.0250 26 C 0.0828 2.4088 2.6293 C.2 1 LIG1 0.3085 27 C 0.5365 5.6649 1.6493 C.3 1 LIG1 -0.0238 28 C 3.5007 -2.5152 -0.2754 C.2 1 LIG1 -0.1014 29 C 1.0711 7.0133 2.1631 C.3 1 LIG1 -0.0003 30 C -1.7321 2.5306 4.3324 C.3 1 LIG1 0.0102 31 C 0.6254 9.3263 2.4841 C.3 1 LIG1 -0.0130 32 C 0.3969 8.4123 0.3159 C.3 1 LIG1 -0.0130 33 C -1.0452 2.3049 5.6854 C.3 1 LIG1 -0.0495 34 H -1.3184 1.0206 -2.2865 H 1 LIG1 0.0364 35 H -1.2252 -1.0916 -0.0886 H 1 LIG1 0.0472 36 H -1.4286 2.6682 -0.4545 H 1 LIG1 0.0279 37 H -1.4524 1.3627 0.7166 H 1 LIG1 0.0279 38 H 0.7084 1.9269 -1.3327 H 1 LIG1 0.0407 39 H -1.1955 -1.5670 -3.0975 H 1 LIG1 0.0329 40 H -1.2364 -2.7850 -1.8511 H 1 LIG1 0.0329 41 H 0.7900 -0.1905 0.8380 H 1 LIG1 0.0434 42 H 2.1205 0.2941 -0.1870 H 1 LIG1 0.0434 43 H 0.8554 -2.4710 -0.1336 H 1 LIG1 0.0470 44 H 0.8491 -2.6272 -1.8850 H 1 LIG1 0.0470 45 H -3.6677 2.6600 -0.6681 H 1 LIG1 0.0621 46 H -3.9779 -3.7578 -2.7950 H 1 LIG1 0.0810 47 H -6.1510 -2.4894 -2.4095 H 1 LIG1 0.1653 48 H -6.9633 0.0567 -1.5760 H 1 LIG1 0.0638 49 H -6.1107 2.2683 -0.8336 H 1 LIG1 0.0618 50 H 3.0824 -1.3954 -1.9950 H 1 LIG1 0.0579 51 H 1.3020 4.5318 3.3247 H 1 LIG1 0.0470 52 H 2.3766 4.5765 1.9949 H 1 LIG1 0.0470 53 H 0.5938 5.6274 0.5617 H 1 LIG1 0.0293 54 H -0.5193 5.5729 1.9067 H 1 LIG1 0.0293 55 H 4.5719 -2.4483 -0.3962 H 1 LIG1 0.0532 56 H 3.1230 -3.0645 0.5746 H 1 LIG1 0.0532 57 H 1.0785 6.9801 3.2537 H 1 LIG1 0.0427 58 H 2.1048 7.1651 1.8479 H 1 LIG1 0.0427 59 H -0.8631 4.1001 3.2114 H 1 LIG1 0.1502 60 H -2.5689 3.2185 4.4553 H 1 LIG1 0.0460 61 H -2.1518 1.5958 3.9571 H 1 LIG1 0.0460 62 H 0.0091 10.1786 2.1959 H 1 LIG1 0.0391 63 H 0.4899 9.1716 3.5552 H 1 LIG1 0.0391 64 H 1.6705 9.5843 2.3059 H 1 LIG1 0.0391 65 H -0.1926 9.2838 0.0285 H 1 LIG1 0.0391 66 H 1.4397 8.6105 0.0634 H 1 LIG1 0.0391 67 H 0.0496 7.5783 -0.2929 H 1 LIG1 0.0391 68 H -1.7507 1.9089 6.4160 H 1 LIG1 0.0245 69 H -0.2236 1.5930 5.6002 H 1 LIG1 0.0245 70 H -0.6424 3.2367 6.0837 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6136 2.0388 1.8321 O.2 1 LIG1 -0.2748 2 O -2.3923 2.2181 2.1701 O.2 1 LIG1 -0.2522 3 N 0.5984 -0.5480 -1.1801 N.3 1 LIG1 -0.2942 4 N -5.3844 -1.1192 -1.2680 N.ar 1 LIG1 -0.3604 5 N -0.3248 3.2137 1.9935 N.am 1 LIG1 -0.2257 6 N -2.2307 4.4367 1.8301 N.am 1 LIG1 -0.2992 7 N 2.1390 7.5050 1.3187 N.3 1 LIG1 -0.3083 8 C -1.0541 -1.3244 0.4788 C.3 1 LIG1 0.0014 9 C -0.7453 -1.1238 -1.0388 C.3 1 LIG1 0.0216 10 C -0.4235 -0.2420 1.3850 C.3 1 LIG1 -0.0324 11 C -0.1805 1.0673 0.6169 C.3 1 LIG1 0.0495 12 C -1.8284 -0.3811 -1.8762 C.3 1 LIG1 -0.0094 13 C 0.7215 0.8121 -0.6265 C.3 1 LIG1 0.0106 14 C -2.5197 -1.5794 0.8130 C.ar 1 LIG1 -0.0334 15 C -3.3963 -1.2660 -0.2455 C.ar 1 LIG1 0.0064 16 C -3.2499 -0.7399 -1.5512 C.ar 1 LIG1 -0.0206 17 C 1.1373 -0.6848 -2.5345 C.3 1 LIG1 0.0172 18 C 0.4170 2.1496 1.5533 C.2 1 LIG1 0.2273 19 C -4.7608 -1.4840 -0.1086 C.ar 1 LIG1 0.0470 20 C -3.0315 -2.1033 2.0164 C.ar 1 LIG1 -0.0576 21 C -4.4604 -0.6508 -2.1860 C.ar 1 LIG1 0.0060 22 C -5.2692 -1.9961 1.0740 C.ar 1 LIG1 -0.0378 23 C -4.4158 -2.3085 2.1492 C.ar 1 LIG1 -0.0595 24 C 2.5938 -0.2719 -2.6488 C.2 1 LIG1 -0.0772 25 C 0.4037 4.3323 2.6452 C.3 1 LIG1 0.0250 26 C -1.6888 3.2215 2.0319 C.2 1 LIG1 0.3085 27 C 0.9841 5.3174 1.6126 C.3 1 LIG1 -0.0238 28 C 3.5688 -1.0707 -3.1074 C.2 1 LIG1 -0.1014 29 C 1.7248 6.4876 2.2835 C.3 1 LIG1 -0.0003 30 C -3.6585 4.7284 1.7818 C.3 1 LIG1 0.0102 31 C 2.5679 8.6968 2.0386 C.3 1 LIG1 -0.0130 32 C 3.2512 7.0394 0.4975 C.3 1 LIG1 -0.0130 33 C -4.2506 4.8709 3.1899 C.3 1 LIG1 -0.0495 34 H -0.5613 -2.2559 0.7618 H 1 LIG1 0.0364 35 H -0.7107 -2.1337 -1.4507 H 1 LIG1 0.0472 36 H -1.0211 -0.0795 2.2826 H 1 LIG1 0.0279 37 H 0.5406 -0.6097 1.7410 H 1 LIG1 0.0279 38 H -1.1346 1.4059 0.2214 H 1 LIG1 0.0407 39 H -1.7236 0.6980 -1.7828 H 1 LIG1 0.0329 40 H -1.6539 -0.5842 -2.9327 H 1 LIG1 0.0329 41 H 1.7720 0.9766 -0.3875 H 1 LIG1 0.0434 42 H 0.4650 1.5412 -1.3963 H 1 LIG1 0.0434 43 H 1.0365 -1.7204 -2.8622 H 1 LIG1 0.0470 44 H 0.5609 -0.0717 -3.2275 H 1 LIG1 0.0470 45 H -2.3652 -2.3491 2.8303 H 1 LIG1 0.0621 46 H -4.7350 -0.2957 -3.1686 H 1 LIG1 0.0810 47 H -6.3785 -1.1745 -1.4365 H 1 LIG1 0.1653 48 H -6.3319 -2.1595 1.1739 H 1 LIG1 0.0638 49 H -4.8206 -2.7088 3.0672 H 1 LIG1 0.0618 50 H 2.8449 0.7358 -2.3526 H 1 LIG1 0.0579 51 H -0.2359 4.8746 3.3450 H 1 LIG1 0.0470 52 H 1.2063 3.9583 3.2836 H 1 LIG1 0.0470 53 H 1.6578 4.7781 0.9472 H 1 LIG1 0.0293 54 H 0.1809 5.7094 0.9876 H 1 LIG1 0.0293 55 H 4.5882 -0.7199 -3.1737 H 1 LIG1 0.0532 56 H 3.3636 -2.0835 -3.4217 H 1 LIG1 0.0532 57 H 1.0462 6.9487 3.0028 H 1 LIG1 0.0427 58 H 2.5842 6.1268 2.8512 H 1 LIG1 0.0427 59 H -1.6015 5.2153 1.6982 H 1 LIG1 0.1502 60 H -3.7975 5.6577 1.2291 H 1 LIG1 0.0460 61 H -4.1861 3.9535 1.2232 H 1 LIG1 0.0460 62 H 2.8717 9.4784 1.3413 H 1 LIG1 0.0391 63 H 1.7525 9.0960 2.6428 H 1 LIG1 0.0391 64 H 3.4094 8.4824 2.6994 H 1 LIG1 0.0391 65 H 3.5801 7.8283 -0.1800 H 1 LIG1 0.0391 66 H 4.1031 6.7429 1.1112 H 1 LIG1 0.0391 67 H 2.9616 6.1899 -0.1199 H 1 LIG1 0.0391 68 H -5.3103 5.1219 3.1402 H 1 LIG1 0.0245 69 H -4.1571 3.9436 3.7560 H 1 LIG1 0.0245 70 H -3.7483 5.6593 3.7512 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.6016 3.4859 -0.4855 O.2 1 LIG1 -0.2748 2 O 1.4040 0.8956 2.0657 O.2 1 LIG1 -0.2522 3 N 0.5210 -0.4987 -0.3412 N.3 1 LIG1 -0.2942 4 N -5.4535 -0.4320 -0.4324 N.ar 1 LIG1 -0.3604 5 N 1.1556 2.9898 1.1860 N.am 1 LIG1 -0.2257 6 N -0.3397 2.2003 2.6758 N.am 1 LIG1 -0.2992 7 N -0.6414 7.6071 1.7017 N.3 1 LIG1 -0.3083 8 C -1.1566 0.7486 -1.7874 C.3 1 LIG1 0.0014 9 C -0.8513 -0.4904 -0.8876 C.3 1 LIG1 0.0216 10 C -0.5395 2.0162 -1.1851 C.3 1 LIG1 -0.0324 11 C 0.9951 1.8521 -1.0930 C.3 1 LIG1 0.0495 12 C -1.8462 -0.6342 0.2950 C.3 1 LIG1 -0.0094 13 C 1.4574 0.3704 -1.0650 C.3 1 LIG1 0.0106 14 C -2.6294 0.9359 -2.1319 C.ar 1 LIG1 -0.0334 15 C -3.4863 0.2667 -1.2371 C.ar 1 LIG1 0.0064 16 C -3.2969 -0.5240 -0.0812 C.ar 1 LIG1 -0.0206 17 C 1.0055 -1.8763 -0.2087 C.3 1 LIG1 0.0172 18 C 1.6677 2.8008 -0.0633 C.2 1 LIG1 0.2273 19 C -4.8607 0.3030 -1.4204 C.ar 1 LIG1 0.0470 20 C -3.1696 1.6592 -3.2127 C.ar 1 LIG1 -0.0576 21 C -4.4956 -0.9597 0.4185 C.ar 1 LIG1 0.0060 22 C -5.3989 1.0129 -2.4818 C.ar 1 LIG1 -0.0378 23 C -4.5650 1.6996 -3.3863 C.ar 1 LIG1 -0.0595 24 C 2.3117 -1.9984 0.5565 C.2 1 LIG1 -0.0772 25 C 1.3459 4.3107 1.8283 C.3 1 LIG1 0.0250 26 C 0.7892 1.9596 1.9861 C.2 1 LIG1 0.3085 27 C 0.2857 5.3211 1.3542 C.3 1 LIG1 -0.0238 28 C 2.4520 -2.6906 1.6967 C.2 1 LIG1 -0.1014 29 C 0.4540 6.6949 2.0267 C.3 1 LIG1 -0.0003 30 C -0.9487 1.2874 3.6356 C.3 1 LIG1 0.0102 31 C -0.5723 8.7661 2.5818 C.3 1 LIG1 -0.0130 32 C -0.5564 8.0725 0.3217 C.3 1 LIG1 -0.0130 33 C -0.3286 1.4518 5.0284 C.3 1 LIG1 -0.0495 34 H -0.6718 0.5790 -2.7504 H 1 LIG1 0.0364 35 H -0.9806 -1.3609 -1.5334 H 1 LIG1 0.0472 36 H -0.7706 2.8812 -1.8081 H 1 LIG1 0.0279 37 H -0.9991 2.2115 -0.2167 H 1 LIG1 0.0279 38 H 1.3654 2.2085 -2.0561 H 1 LIG1 0.0407 39 H -1.6847 -1.5811 0.8091 H 1 LIG1 0.0329 40 H -1.6259 0.1365 1.0323 H 1 LIG1 0.0329 41 H 2.4486 0.3325 -0.6164 H 1 LIG1 0.0434 42 H 1.5695 -0.0059 -2.0830 H 1 LIG1 0.0434 43 H 0.2593 -2.4870 0.2992 H 1 LIG1 0.0470 44 H 1.1433 -2.3110 -1.1997 H 1 LIG1 0.0470 45 H -2.5192 2.1746 -3.9043 H 1 LIG1 0.0621 46 H -4.7410 -1.5666 1.2778 H 1 LIG1 0.0810 47 H -6.4482 -0.5714 -0.3277 H 1 LIG1 0.1653 48 H -6.4697 1.0407 -2.6196 H 1 LIG1 0.0638 49 H -4.9939 2.2496 -4.2112 H 1 LIG1 0.0618 50 H 3.1788 -1.5064 0.1431 H 1 LIG1 0.0579 51 H 1.3049 4.2369 2.9177 H 1 LIG1 0.0470 52 H 2.3442 4.7055 1.6311 H 1 LIG1 0.0470 53 H 0.3507 5.4215 0.2709 H 1 LIG1 0.0293 54 H -0.7099 4.9313 1.5703 H 1 LIG1 0.0293 55 H 3.4079 -2.7494 2.1958 H 1 LIG1 0.0532 56 H 1.6161 -3.2054 2.1474 H 1 LIG1 0.0532 57 H 0.4684 6.5424 3.1071 H 1 LIG1 0.0427 58 H 1.4141 7.1406 1.7610 H 1 LIG1 0.0427 59 H -0.7930 3.0924 2.5414 H 1 LIG1 0.1502 60 H -2.0172 1.4996 3.6783 H 1 LIG1 0.0460 61 H -0.8505 0.2537 3.3002 H 1 LIG1 0.0460 62 H -1.3871 9.4592 2.3692 H 1 LIG1 0.0391 63 H -0.6641 8.4630 3.6255 H 1 LIG1 0.0391 64 H 0.3713 9.3012 2.4633 H 1 LIG1 0.0391 65 H -1.3500 8.7910 0.1128 H 1 LIG1 0.0391 66 H 0.4006 8.5574 0.1227 H 1 LIG1 0.0391 67 H -0.6774 7.2509 -0.3833 H 1 LIG1 0.0391 68 H -0.8091 0.7874 5.7468 H 1 LIG1 0.0245 69 H 0.7357 1.2140 5.0182 H 1 LIG1 0.0245 70 H -0.4413 2.4734 5.3926 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE CABERGOLINE 70 73 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.9023 3.4985 -0.2179 O.2 1 LIG1 -0.2748 2 O 2.3313 1.0028 2.5361 O.2 1 LIG1 -0.2522 3 N 0.3861 -0.2909 0.3469 N.3 1 LIG1 -0.2942 4 N -5.1568 0.6365 -1.8043 N.ar 1 LIG1 -0.3604 5 N 1.4801 2.7922 1.3892 N.am 1 LIG1 -0.2257 6 N 0.2923 1.8342 3.0498 N.am 1 LIG1 -0.2992 7 N -1.9638 6.3740 1.0393 N.3 1 LIG1 -0.3083 8 C -0.6658 1.5305 -1.0160 C.3 1 LIG1 0.0014 9 C -0.7399 0.0385 -0.5588 C.3 1 LIG1 0.0216 10 C 0.6797 1.8159 -1.7071 C.3 1 LIG1 -0.0324 11 C 1.8478 1.4565 -0.7805 C.3 1 LIG1 0.0495 12 C -2.1247 -0.2696 0.0863 C.3 1 LIG1 -0.0094 13 C 1.6795 -0.0003 -0.2945 C.3 1 LIG1 0.0106 14 C -1.8494 1.9791 -1.8743 C.ar 1 LIG1 -0.0334 15 C -3.0101 1.2329 -1.5950 C.ar 1 LIG1 0.0064 16 C -3.3135 0.1592 -0.7285 C.ar 1 LIG1 -0.0206 17 C 0.3330 -1.6937 0.7941 C.3 1 LIG1 0.0172 18 C 2.1466 2.6239 0.2113 C.2 1 LIG1 0.2273 19 C -4.2008 1.5033 -2.2534 C.ar 1 LIG1 0.0470 20 C -1.9078 3.0269 -2.8180 C.ar 1 LIG1 -0.0576 21 C -4.6261 -0.2140 -0.8484 C.ar 1 LIG1 0.0060 22 C -4.2586 2.5220 -3.1896 C.ar 1 LIG1 -0.0378 23 C -3.1187 3.2955 -3.4809 C.ar 1 LIG1 -0.0595 24 C 1.4924 -2.1477 1.6687 C.2 1 LIG1 -0.0772 25 C 1.1160 4.1786 1.7754 C.3 1 LIG1 0.0250 26 C 1.4429 1.8381 2.3524 C.2 1 LIG1 0.3085 27 C -0.2176 4.6035 1.1340 C.3 1 LIG1 -0.0238 28 C 1.3584 -2.6038 2.9230 C.2 1 LIG1 -0.1014 29 C -0.6104 6.0478 1.4870 C.3 1 LIG1 -0.0003 30 C -0.0645 0.8765 4.0880 C.3 1 LIG1 0.0102 31 C -2.3547 7.6577 1.6064 C.3 1 LIG1 -0.0130 32 C -2.0433 6.4676 -0.4146 C.3 1 LIG1 -0.0130 33 C 0.5980 1.2214 5.4279 C.3 1 LIG1 -0.0495 34 H -0.7329 2.1431 -0.1192 H 1 LIG1 0.0364 35 H -0.6476 -0.5860 -1.4492 H 1 LIG1 0.0472 36 H 0.7487 1.2410 -2.6316 H 1 LIG1 0.0279 37 H 0.7544 2.8650 -1.9943 H 1 LIG1 0.0279 38 H 2.7354 1.4300 -1.4150 H 1 LIG1 0.0407 39 H -2.2337 -1.3389 0.2587 H 1 LIG1 0.0329 40 H -2.1749 0.2033 1.0681 H 1 LIG1 0.0329 41 H 2.5121 -0.2108 0.3723 H 1 LIG1 0.0434 42 H 1.8015 -0.6735 -1.1446 H 1 LIG1 0.0434 43 H -0.5675 -1.8632 1.3813 H 1 LIG1 0.0470 44 H 0.2840 -2.3531 -0.0734 H 1 LIG1 0.0470 45 H -1.0402 3.6303 -3.0370 H 1 LIG1 0.0621 46 H -5.2063 -0.9799 -0.3545 H 1 LIG1 0.0810 47 H -6.1166 0.6148 -2.1176 H 1 LIG1 0.1653 48 H -5.1877 2.7302 -3.6991 H 1 LIG1 0.0638 49 H -3.1745 4.0932 -4.2071 H 1 LIG1 0.0618 50 H 2.4825 -2.1191 1.2398 H 1 LIG1 0.0579 51 H 1.0449 4.2919 2.8595 H 1 LIG1 0.0470 52 H 1.8938 4.8910 1.4959 H 1 LIG1 0.0470 53 H -0.1383 4.4964 0.0523 H 1 LIG1 0.0293 54 H -1.0082 3.9261 1.4592 H 1 LIG1 0.0293 55 H 2.2196 -2.9215 3.4920 H 1 LIG1 0.0532 56 H 0.3907 -2.6653 3.3988 H 1 LIG1 0.0532 57 H -0.5699 6.1568 2.5719 H 1 LIG1 0.0427 58 H 0.1104 6.7548 1.0731 H 1 LIG1 0.0427 59 H -0.3966 2.5355 2.8205 H 1 LIG1 0.1502 60 H -1.1488 0.8847 4.1996 H 1 LIG1 0.0460 61 H 0.2064 -0.1323 3.7767 H 1 LIG1 0.0460 62 H -3.3693 7.9187 1.3033 H 1 LIG1 0.0391 63 H -2.3383 7.6182 2.6962 H 1 LIG1 0.0391 64 H -1.6854 8.4566 1.2834 H 1 LIG1 0.0391 65 H -3.0445 6.7714 -0.7224 H 1 LIG1 0.0391 66 H -1.3322 7.1961 -0.8066 H 1 LIG1 0.0391 67 H -1.8456 5.5057 -0.8865 H 1 LIG1 0.0391 68 H 0.2945 0.5160 6.2016 H 1 LIG1 0.0245 69 H 1.6853 1.1837 5.3552 H 1 LIG1 0.0245 70 H 0.3177 2.2211 5.7607 H 1 LIG1 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 ar 7 4 21 ar 8 4 47 1 9 5 18 am 10 5 25 1 11 5 26 am 12 6 26 am 13 6 30 1 14 6 59 1 15 7 29 1 16 7 31 1 17 7 32 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 34 1 22 9 12 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 18 1 29 11 38 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 41 1 34 13 42 1 35 14 15 ar 36 14 20 ar 37 15 16 ar 38 15 19 ar 39 16 21 ar 40 17 24 1 41 17 43 1 42 17 44 1 43 19 22 ar 44 20 23 ar 45 20 45 1 46 21 46 1 47 22 23 ar 48 22 48 1 49 23 49 1 50 24 28 2 51 24 50 1 52 25 27 1 53 25 51 1 54 25 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 33 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4107 3.3240 0.9561 S.O2 1 LIG1 0.0609 2 O -1.0068 6.9477 -0.0865 O.3 1 LIG1 -0.3886 3 O 2.1353 7.3245 -3.5749 O.3 1 LIG1 -0.4447 4 O 5.3026 6.4296 -3.0082 O.3 1 LIG1 -0.3760 5 O 1.1851 4.4917 1.4057 O.2 1 LIG1 -0.1528 6 O -0.1870 2.4112 1.9424 O.2 1 LIG1 -0.1528 7 O 0.8387 5.5111 -4.0476 O.2 1 LIG1 -0.2265 8 N -0.8399 3.8949 -0.1099 N.3 1 LIG1 -0.1738 9 N 0.0553 7.3604 -2.8280 N.am 1 LIG1 -0.2754 10 N 3.8377 0.1095 -2.7714 N.pl3 1 LIG1 -0.3580 11 C -1.3623 6.1054 -1.1666 C.3 1 LIG1 0.0882 12 C -1.3117 6.9551 -2.4688 C.3 1 LIG1 0.0573 13 C -0.4476 4.8641 -1.1507 C.3 1 LIG1 0.0483 14 C -1.9615 3.0036 -0.4740 C.3 1 LIG1 0.0229 15 C -2.1014 6.3459 -3.6575 C.3 1 LIG1 -0.0066 16 C -3.0512 2.9183 0.6192 C.3 1 LIG1 -0.0323 17 C 3.2890 6.7854 -4.2122 C.3 1 LIG1 0.1299 18 C -3.5697 6.0973 -3.3492 C.ar 1 LIG1 -0.0455 19 C -3.7414 4.2674 0.8756 C.3 1 LIG1 -0.0615 20 C -4.0937 1.8538 0.2469 C.3 1 LIG1 -0.0615 21 C 4.2917 7.9026 -4.4499 C.3 1 LIG1 0.0101 22 C 1.4383 2.3609 -0.1509 C.ar 1 LIG1 0.1056 23 C 4.0401 5.8263 -3.2697 C.3 1 LIG1 0.0848 24 C 0.9901 6.6237 -3.5429 C.2 1 LIG1 0.4009 25 C 5.1787 7.8261 -3.2150 C.3 1 LIG1 0.0513 26 C -4.4415 7.1827 -3.1183 C.ar 1 LIG1 -0.0585 27 C -4.0684 4.7785 -3.2835 C.ar 1 LIG1 -0.0585 28 C 2.5227 2.9754 -0.8096 C.ar 1 LIG1 -0.0336 29 C 1.1568 0.9956 -0.3573 C.ar 1 LIG1 -0.0336 30 C -5.7960 6.9504 -2.8097 C.ar 1 LIG1 -0.0615 31 C -5.4222 4.5464 -2.9727 C.ar 1 LIG1 -0.0615 32 C 3.3241 2.2203 -1.6876 C.ar 1 LIG1 -0.0392 33 C 1.9616 0.2437 -1.2356 C.ar 1 LIG1 -0.0392 34 C 3.0440 0.8550 -1.9018 C.ar 1 LIG1 0.0247 35 C -6.2860 5.6323 -2.7339 C.ar 1 LIG1 -0.0617 36 H -2.3921 5.8019 -0.9946 H 1 LIG1 0.0625 37 H -1.8129 7.8978 -2.2455 H 1 LIG1 0.0528 38 H 0.5882 5.1724 -1.0099 H 1 LIG1 0.0470 39 H -0.4779 4.3536 -2.1130 H 1 LIG1 0.0470 40 H -2.4218 3.3407 -1.4021 H 1 LIG1 0.0446 41 H -1.5611 2.0118 -0.6842 H 1 LIG1 0.0446 42 H -1.6606 5.4017 -3.9744 H 1 LIG1 0.0332 43 H -2.0448 7.0118 -4.5196 H 1 LIG1 0.0332 44 H -2.6002 2.6001 1.5569 H 1 LIG1 0.0308 45 H 0.3820 8.2506 -2.4815 H 1 LIG1 0.1524 46 H 3.0215 6.3081 -5.1563 H 1 LIG1 0.0758 47 H 4.8851 7.6792 -5.3372 H 1 LIG1 0.0324 48 H 3.8321 8.8816 -4.5904 H 1 LIG1 0.0324 49 H -4.5019 4.1763 1.6515 H 1 LIG1 0.0233 50 H -3.0279 5.0200 1.2118 H 1 LIG1 0.0233 51 H -4.2312 4.6419 -0.0237 H 1 LIG1 0.0233 52 H -4.8500 1.7535 1.0260 H 1 LIG1 0.0233 53 H -4.6049 2.1076 -0.6825 H 1 LIG1 0.0233 54 H -3.6284 0.8765 0.1153 H 1 LIG1 0.0233 55 H -1.6502 7.6358 -0.0145 H 1 LIG1 0.2099 56 H 4.1838 4.8452 -3.7225 H 1 LIG1 0.0597 57 H 3.5070 5.6841 -2.3288 H 1 LIG1 0.0597 58 H 4.6918 8.2852 -2.3530 H 1 LIG1 0.0561 59 H 6.1493 8.3006 -3.3603 H 1 LIG1 0.0561 60 H -4.0735 8.1968 -3.1721 H 1 LIG1 0.0620 61 H -3.4146 3.9384 -3.4658 H 1 LIG1 0.0620 62 H 2.7403 4.0207 -0.6488 H 1 LIG1 0.0638 63 H 0.3271 0.5254 0.1496 H 1 LIG1 0.0638 64 H -6.4592 7.7837 -2.6297 H 1 LIG1 0.0618 65 H -5.7975 3.5352 -2.9173 H 1 LIG1 0.0618 66 H 4.1527 2.6937 -2.1941 H 1 LIG1 0.0636 67 H 1.7435 -0.8023 -1.3955 H 1 LIG1 0.0636 68 H -7.3243 5.4545 -2.4956 H 1 LIG1 0.0618 69 H 3.6833 -0.8788 -2.9106 H 1 LIG1 0.1423 70 H 4.6425 0.5137 -3.2286 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.8470 3.1678 1.5201 S.O2 1 LIG1 0.0609 2 O 0.3640 6.3461 -0.0090 O.3 1 LIG1 -0.3886 3 O 2.1825 6.3851 -3.9890 O.3 1 LIG1 -0.4447 4 O 5.3341 5.3521 -4.0343 O.3 1 LIG1 -0.3760 5 O -0.5178 4.1683 2.5475 O.2 1 LIG1 -0.1528 6 O -1.4380 1.8799 1.9161 O.2 1 LIG1 -0.1528 7 O 0.7182 4.6743 -3.6124 O.2 1 LIG1 -0.2265 8 N -1.9178 3.9257 0.3651 N.3 1 LIG1 -0.1738 9 N 0.3869 6.8402 -2.7794 N.am 1 LIG1 -0.2754 10 N 4.1218 2.0141 -1.6533 N.pl3 1 LIG1 -0.3580 11 C -0.5936 5.6920 -0.8220 C.3 1 LIG1 0.0882 12 C -0.8589 6.6487 -2.0247 C.3 1 LIG1 0.0573 13 C -1.7985 5.3777 0.0972 C.3 1 LIG1 0.0483 14 C -3.1780 3.2647 -0.0412 C.3 1 LIG1 0.0229 15 C -1.9847 6.2189 -3.0091 C.3 1 LIG1 -0.0066 16 C -2.9625 2.0132 -0.9196 C.3 1 LIG1 -0.0323 17 C 3.0806 5.5834 -4.7491 C.3 1 LIG1 0.1299 18 C -3.3857 6.7048 -2.6609 C.ar 1 LIG1 -0.0455 19 C -4.3012 1.3095 -1.1852 C.3 1 LIG1 -0.0615 20 C -2.2574 2.3282 -2.2495 C.3 1 LIG1 -0.0615 21 C 4.0137 6.4928 -5.5302 C.3 1 LIG1 0.0101 22 C 0.6394 2.8149 0.5747 C.ar 1 LIG1 0.1056 23 C 4.0360 4.8040 -3.8276 C.3 1 LIG1 0.0848 24 C 1.0613 5.8499 -3.4804 C.2 1 LIG1 0.4009 25 C 5.1925 6.6526 -4.5804 C.3 1 LIG1 0.0513 26 C -3.6378 8.0772 -2.4413 C.ar 1 LIG1 -0.0585 27 C -4.4566 5.7878 -2.5922 C.ar 1 LIG1 -0.0585 28 C 1.7816 3.6257 0.7380 C.ar 1 LIG1 -0.0336 29 C 0.6706 1.7204 -0.3127 C.ar 1 LIG1 -0.0336 30 C -4.9369 8.5207 -2.1261 C.ar 1 LIG1 -0.0615 31 C -5.7553 6.2303 -2.2757 C.ar 1 LIG1 -0.0615 32 C 2.9435 3.3614 -0.0129 C.ar 1 LIG1 -0.0392 33 C 1.8342 1.4571 -1.0612 C.ar 1 LIG1 -0.0392 34 C 2.9704 2.2782 -0.9142 C.ar 1 LIG1 0.0247 35 C -5.9956 7.5969 -2.0388 C.ar 1 LIG1 -0.0617 36 H -0.1643 4.7604 -1.1857 H 1 LIG1 0.0625 37 H -1.0962 7.6368 -1.6310 H 1 LIG1 0.0528 38 H -1.7282 5.9079 1.0481 H 1 LIG1 0.0470 39 H -2.7179 5.7559 -0.3375 H 1 LIG1 0.0470 40 H -3.7198 2.9911 0.8649 H 1 LIG1 0.0446 41 H -3.8288 3.9586 -0.5696 H 1 LIG1 0.0446 42 H -1.7811 6.6236 -4.0018 H 1 LIG1 0.0332 43 H -1.9799 5.1363 -3.1293 H 1 LIG1 0.0332 44 H -2.3493 1.3026 -0.3714 H 1 LIG1 0.0308 45 H 0.8125 7.7559 -2.7836 H 1 LIG1 0.1524 46 H 2.5325 4.9254 -5.4254 H 1 LIG1 0.0758 47 H 4.3441 5.9872 -6.4383 H 1 LIG1 0.0324 48 H 3.5604 7.4418 -5.8189 H 1 LIG1 0.0324 49 H -4.1586 0.3995 -1.7688 H 1 LIG1 0.0233 50 H -4.7887 1.0263 -0.2518 H 1 LIG1 0.0233 51 H -4.9865 1.9545 -1.7363 H 1 LIG1 0.0233 52 H -2.0450 1.4129 -2.8024 H 1 LIG1 0.0233 53 H -2.8745 2.9579 -2.8880 H 1 LIG1 0.0233 54 H -1.3077 2.8389 -2.0952 H 1 LIG1 0.0233 55 H 1.1402 6.4950 -0.5273 H 1 LIG1 0.2099 56 H 4.0464 3.7418 -4.0721 H 1 LIG1 0.0597 57 H 3.7596 4.9013 -2.7768 H 1 LIG1 0.0597 58 H 4.9611 7.3626 -3.7848 H 1 LIG1 0.0561 59 H 6.1020 6.9797 -5.0847 H 1 LIG1 0.0561 60 H -2.8386 8.7996 -2.5160 H 1 LIG1 0.0620 61 H -4.2898 4.7386 -2.7808 H 1 LIG1 0.0620 62 H 1.7699 4.4571 1.4269 H 1 LIG1 0.0638 63 H -0.1875 1.0783 -0.4252 H 1 LIG1 0.0638 64 H -5.1218 9.5709 -1.9543 H 1 LIG1 0.0618 65 H -6.5680 5.5212 -2.2181 H 1 LIG1 0.0618 66 H 3.8123 3.9920 0.1079 H 1 LIG1 0.0636 67 H 1.8506 0.6208 -1.7449 H 1 LIG1 0.0636 68 H -6.9919 7.9372 -1.7976 H 1 LIG1 0.0618 69 H 4.1920 1.1924 -2.2363 H 1 LIG1 0.1423 70 H 4.9741 2.5336 -1.4986 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1325 4.0084 1.4275 S.O2 1 LIG1 0.0609 2 O 0.6342 7.0844 -0.1086 O.3 1 LIG1 -0.3886 3 O 2.1630 6.4175 -4.1599 O.3 1 LIG1 -0.4447 4 O 5.2630 5.3939 -4.9124 O.3 1 LIG1 -0.3760 5 O 0.7951 5.0733 1.8377 O.2 1 LIG1 -0.1528 6 O -0.7840 3.1710 2.4470 O.2 1 LIG1 -0.1528 7 O 0.5199 4.8274 -4.1546 O.2 1 LIG1 -0.2265 8 N -1.3873 4.7217 0.4368 N.3 1 LIG1 -0.1738 9 N 0.4754 6.7049 -2.7633 N.am 1 LIG1 -0.2754 10 N 2.8379 0.5070 -2.4313 N.pl3 1 LIG1 -0.3580 11 C -0.6908 6.9496 -0.5889 C.3 1 LIG1 0.0882 12 C -0.7828 6.4449 -2.0628 C.3 1 LIG1 0.0573 13 C -1.5413 6.1981 0.4668 C.3 1 LIG1 0.0483 14 C -2.6692 3.9922 0.2745 C.3 1 LIG1 0.0229 15 C -1.9170 7.1130 -2.8795 C.3 1 LIG1 -0.0066 16 C -2.5391 2.5561 -0.2829 C.3 1 LIG1 -0.0323 17 C 2.9384 5.7703 -5.1627 C.3 1 LIG1 0.1299 18 C -3.3215 6.7088 -2.4721 C.ar 1 LIG1 -0.0455 19 C -3.8824 1.8205 -0.1685 C.3 1 LIG1 -0.0615 20 C -2.0520 2.5214 -1.7405 C.3 1 LIG1 -0.0615 21 C 3.7594 6.8116 -5.9071 C.3 1 LIG1 0.0101 22 C 0.7711 2.9589 0.2912 C.ar 1 LIG1 0.1056 23 C 4.0021 4.8662 -4.5166 C.3 1 LIG1 0.0848 24 C 1.0072 5.8792 -3.7384 C.2 1 LIG1 0.4009 25 C 5.0958 6.7755 -5.1788 C.3 1 LIG1 0.0513 26 C -4.0870 7.5333 -1.6206 C.ar 1 LIG1 -0.0585 27 C -3.8801 5.5151 -2.9737 C.ar 1 LIG1 -0.0585 28 C 1.3805 3.5302 -0.8427 C.ar 1 LIG1 -0.0336 29 C 0.8677 1.5731 0.5319 C.ar 1 LIG1 -0.0336 30 C -5.3902 7.1492 -1.2490 C.ar 1 LIG1 -0.0615 31 C -5.1837 5.1317 -2.6037 C.ar 1 LIG1 -0.0615 32 C 2.0685 2.7071 -1.7546 C.ar 1 LIG1 -0.0392 33 C 1.5612 0.7538 -0.3803 C.ar 1 LIG1 -0.0392 34 C 2.1583 1.3192 -1.5257 C.ar 1 LIG1 0.0247 35 C -5.9375 5.9469 -1.7375 C.ar 1 LIG1 -0.0617 36 H -1.0442 7.9814 -0.5906 H 1 LIG1 0.0625 37 H -0.9374 5.3668 -2.0628 H 1 LIG1 0.0528 38 H -1.3167 6.5643 1.4695 H 1 LIG1 0.0470 39 H -2.5865 6.4617 0.3202 H 1 LIG1 0.0470 40 H -3.1623 3.9667 1.2471 H 1 LIG1 0.0446 41 H -3.3332 4.5498 -0.3843 H 1 LIG1 0.0446 42 H -1.8257 8.1991 -2.8327 H 1 LIG1 0.0332 43 H -1.8082 6.8585 -3.9350 H 1 LIG1 0.0332 44 H -1.8367 1.9951 0.3284 H 1 LIG1 0.0308 45 H 1.0172 7.5183 -2.5086 H 1 LIG1 0.1524 46 H 2.3075 5.2224 -5.8645 H 1 LIG1 0.0758 47 H 3.9017 6.4937 -6.9406 H 1 LIG1 0.0324 48 H 3.3033 7.8022 -5.9206 H 1 LIG1 0.0324 49 H -3.8015 0.7946 -0.5290 H 1 LIG1 0.0233 50 H -4.2206 1.7769 0.8672 H 1 LIG1 0.0233 51 H -4.6585 2.3182 -0.7512 H 1 LIG1 0.0233 52 H -1.8826 1.4959 -2.0694 H 1 LIG1 0.0233 53 H -2.7850 2.9630 -2.4134 H 1 LIG1 0.0233 54 H -1.1170 3.0606 -1.8727 H 1 LIG1 0.0233 55 H 0.8907 6.2680 0.2975 H 1 LIG1 0.2099 56 H 3.9077 3.8292 -4.8391 H 1 LIG1 0.0597 57 H 3.9361 4.8869 -3.4279 H 1 LIG1 0.0597 58 H 5.0471 7.3301 -4.2402 H 1 LIG1 0.0561 59 H 5.9153 7.1741 -5.7770 H 1 LIG1 0.0561 60 H -3.6738 8.4566 -1.2416 H 1 LIG1 0.0620 61 H -3.3066 4.8892 -3.6418 H 1 LIG1 0.0620 62 H 1.3127 4.5914 -1.0208 H 1 LIG1 0.0638 63 H 0.4070 1.1332 1.4039 H 1 LIG1 0.0638 64 H -5.9707 7.7776 -0.5897 H 1 LIG1 0.0618 65 H -5.6044 4.2125 -2.9838 H 1 LIG1 0.0618 66 H 2.5214 3.1444 -2.6314 H 1 LIG1 0.0636 67 H 1.6290 -0.3089 -0.1983 H 1 LIG1 0.0636 68 H -6.9368 5.6528 -1.4523 H 1 LIG1 0.0618 69 H 2.8659 -0.4964 -2.3199 H 1 LIG1 0.1423 70 H 3.2200 0.8800 -3.2885 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7211 3.2341 0.6369 S.O2 1 LIG1 0.0609 2 O -0.4364 3.7551 -2.9081 O.3 1 LIG1 -0.3886 3 O 2.1376 7.0559 -3.9290 O.3 1 LIG1 -0.4447 4 O 5.3171 6.1827 -3.4909 O.3 1 LIG1 -0.3760 5 O 1.7399 4.2717 0.8626 O.2 1 LIG1 -0.1528 6 O 0.3643 2.3027 1.7184 O.2 1 LIG1 -0.1528 7 O 0.9803 5.5051 -5.1433 O.2 1 LIG1 -0.2265 8 N -0.7308 4.0307 0.0942 N.3 1 LIG1 -0.1738 9 N 0.0440 6.6618 -3.3394 N.am 1 LIG1 -0.2754 10 N 2.3356 -0.0247 -4.1271 N.pl3 1 LIG1 -0.3580 11 C -1.2054 4.7726 -2.3024 C.3 1 LIG1 0.0882 12 C -1.2493 5.9809 -3.2823 C.3 1 LIG1 0.0573 13 C -0.6390 5.1239 -0.8985 C.3 1 LIG1 0.0483 14 C -2.0620 3.4626 0.3907 C.3 1 LIG1 0.0229 15 C -2.3327 7.0274 -2.9362 C.3 1 LIG1 -0.0066 16 C -2.5000 3.7402 1.8457 C.3 1 LIG1 -0.0323 17 C 3.3530 6.8559 -4.6426 C.3 1 LIG1 0.1299 18 C -3.7239 6.4416 -2.7659 C.ar 1 LIG1 -0.0455 19 C -2.7169 5.2388 2.1115 C.3 1 LIG1 -0.0615 20 C -3.7728 2.9499 2.1828 C.3 1 LIG1 -0.0615 21 C 4.2802 8.0303 -4.3776 C.3 1 LIG1 0.0101 22 C 1.2132 2.2572 -0.7781 C.ar 1 LIG1 0.1056 23 C 4.1303 5.6540 -4.0733 C.3 1 LIG1 0.0848 24 C 1.0472 6.3351 -4.2356 C.2 1 LIG1 0.4009 25 C 5.0952 7.5489 -3.1854 C.3 1 LIG1 0.0513 26 C -4.2988 6.3440 -1.4811 C.ar 1 LIG1 -0.0585 27 C -4.4423 5.9802 -3.8889 C.ar 1 LIG1 -0.0585 28 C 2.2906 2.6808 -1.5834 C.ar 1 LIG1 -0.0336 29 C 0.5171 1.0697 -1.0785 C.ar 1 LIG1 -0.0336 30 C -5.5787 5.7798 -1.3185 C.ar 1 LIG1 -0.0615 31 C -5.7238 5.4186 -3.7264 C.ar 1 LIG1 -0.0615 32 C 2.6636 1.9157 -2.7054 C.ar 1 LIG1 -0.0392 33 C 0.8955 0.3065 -2.2004 C.ar 1 LIG1 -0.0392 34 C 1.9662 0.7297 -3.0152 C.ar 1 LIG1 0.0247 35 C -6.2914 5.3167 -2.4413 C.ar 1 LIG1 -0.0617 36 H -2.2085 4.3608 -2.2303 H 1 LIG1 0.0625 37 H -1.4965 5.6015 -4.2760 H 1 LIG1 0.0528 38 H 0.3992 5.4449 -0.9822 H 1 LIG1 0.0470 39 H -1.1817 5.9775 -0.4941 H 1 LIG1 0.0470 40 H -2.8223 3.8689 -0.2729 H 1 LIG1 0.0446 41 H -2.0290 2.3895 0.2012 H 1 LIG1 0.0446 42 H -2.0610 7.5634 -2.0259 H 1 LIG1 0.0332 43 H -2.3761 7.7831 -3.7218 H 1 LIG1 0.0332 44 H -1.7238 3.3968 2.5278 H 1 LIG1 0.0308 45 H 0.2657 7.3649 -2.6499 H 1 LIG1 0.1524 46 H 3.1614 6.7540 -5.7120 H 1 LIG1 0.0758 47 H 4.9400 8.1770 -5.2335 H 1 LIG1 0.0324 48 H 3.7566 8.9687 -4.1915 H 1 LIG1 0.0324 49 H -3.0098 5.4136 3.1470 H 1 LIG1 0.0233 50 H -1.8070 5.8117 1.9324 H 1 LIG1 0.0233 51 H -3.5013 5.6452 1.4737 H 1 LIG1 0.0233 52 H -4.0740 3.1114 3.2183 H 1 LIG1 0.0233 53 H -4.6051 3.2467 1.5435 H 1 LIG1 0.0233 54 H -3.6168 1.8788 2.0511 H 1 LIG1 0.0233 55 H -0.7658 3.6035 -3.7809 H 1 LIG1 0.2099 56 H 4.3904 4.9374 -4.8525 H 1 LIG1 0.0597 57 H 3.5574 5.1231 -3.3117 H 1 LIG1 0.0597 58 H 4.5230 7.6314 -2.2600 H 1 LIG1 0.0561 59 H 6.0322 8.0930 -3.0650 H 1 LIG1 0.0561 60 H -3.7573 6.6962 -0.6159 H 1 LIG1 0.0620 61 H -4.0106 6.0514 -4.8766 H 1 LIG1 0.0620 62 H 2.8233 3.5919 -1.3557 H 1 LIG1 0.0638 63 H -0.3052 0.7475 -0.4572 H 1 LIG1 0.0638 64 H -6.0131 5.7023 -0.3326 H 1 LIG1 0.0618 65 H -6.2709 5.0641 -4.5876 H 1 LIG1 0.0618 66 H 3.4836 2.2454 -3.3267 H 1 LIG1 0.0636 67 H 0.3593 -0.6019 -2.4330 H 1 LIG1 0.0636 68 H -7.2734 4.8845 -2.3172 H 1 LIG1 0.0618 69 H 1.8077 -0.8382 -4.4086 H 1 LIG1 0.1423 70 H 3.0506 0.2958 -4.7645 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1525 3.7161 1.3398 S.O2 1 LIG1 0.0609 2 O -0.6483 7.2005 0.0503 O.3 1 LIG1 -0.3886 3 O 2.3687 7.3620 -3.4123 O.3 1 LIG1 -0.4447 4 O 4.5995 7.7144 -5.8516 O.3 1 LIG1 -0.3760 5 O 0.8203 4.7925 1.5831 O.2 1 LIG1 -0.1528 6 O -1.0292 3.2486 2.4253 O.2 1 LIG1 -0.1528 7 O 0.9532 5.6004 -3.7198 O.2 1 LIG1 -0.2265 8 N -1.1662 4.1997 0.0122 N.3 1 LIG1 -0.1738 9 N 0.3062 7.5912 -2.6553 N.am 1 LIG1 -0.2754 10 N 2.8450 -0.9856 -0.8807 N.pl3 1 LIG1 -0.3580 11 C -1.2522 6.4793 -1.0071 C.3 1 LIG1 0.0882 12 C -1.0956 7.3222 -2.3063 C.3 1 LIG1 0.0573 13 C -0.6421 5.0616 -1.0618 C.3 1 LIG1 0.0483 14 C -2.5212 3.6431 -0.1681 C.3 1 LIG1 0.0229 15 C -1.9277 6.8251 -3.5177 C.3 1 LIG1 -0.0066 16 C -2.5262 2.1545 -0.5750 C.3 1 LIG1 -0.0323 17 C 3.4778 6.7068 -4.0188 C.3 1 LIG1 0.1299 18 C -3.4093 6.6598 -3.2221 C.ar 1 LIG1 -0.0455 19 C -3.9656 1.6208 -0.6139 C.3 1 LIG1 -0.0615 20 C -1.8299 1.8979 -1.9221 C.3 1 LIG1 -0.0615 21 C 4.7585 7.3982 -3.5823 C.3 1 LIG1 0.0101 22 C 0.7459 2.3090 0.6846 C.ar 1 LIG1 0.1056 23 C 3.4651 6.9100 -5.5444 C.3 1 LIG1 0.0848 24 C 1.1850 6.7365 -3.3055 C.2 1 LIG1 0.4009 25 C 4.9745 8.4257 -4.6844 C.3 1 LIG1 0.0513 26 C -4.2061 7.7866 -2.9276 C.ar 1 LIG1 -0.0585 27 C -3.9981 5.3774 -3.2433 C.ar 1 LIG1 -0.0585 28 C 1.7282 2.5096 -0.3064 C.ar 1 LIG1 -0.0336 29 C 0.4764 1.0119 1.1676 C.ar 1 LIG1 -0.0336 30 C -5.5768 7.6300 -2.6432 C.ar 1 LIG1 -0.0615 31 C -5.3678 5.2208 -2.9564 C.ar 1 LIG1 -0.0615 32 C 2.4284 1.4057 -0.8303 C.ar 1 LIG1 -0.0392 33 C 1.1786 -0.0896 0.6408 C.ar 1 LIG1 -0.0392 34 C 2.1528 0.1057 -0.3595 C.ar 1 LIG1 0.0247 35 C -6.1574 6.3471 -2.6553 C.ar 1 LIG1 -0.0617 36 H -2.3128 6.4118 -0.7660 H 1 LIG1 0.0625 37 H -1.4946 8.3097 -2.0708 H 1 LIG1 0.0528 38 H -0.8754 4.5924 -2.0164 H 1 LIG1 0.0470 39 H 0.4436 5.1143 -1.0038 H 1 LIG1 0.0470 40 H -3.0651 3.7692 0.7686 H 1 LIG1 0.0446 41 H -3.0684 4.2269 -0.9062 H 1 LIG1 0.0446 42 H -1.8256 7.5281 -4.3454 H 1 LIG1 0.0332 43 H -1.5494 5.8734 -3.8881 H 1 LIG1 0.0332 44 H -2.0042 1.5853 0.1916 H 1 LIG1 0.0308 45 H 0.6936 8.4819 -2.3803 H 1 LIG1 0.1524 46 H 3.5040 5.6510 -3.7443 H 1 LIG1 0.0758 47 H 4.7009 7.8392 -2.5865 H 1 LIG1 0.0324 48 H 5.5814 6.6824 -3.5864 H 1 LIG1 0.0324 49 H -3.9853 0.5575 -0.8544 H 1 LIG1 0.0233 50 H -4.4584 1.7468 0.3506 H 1 LIG1 0.0233 51 H -4.5619 2.1430 -1.3631 H 1 LIG1 0.0233 52 H -1.8672 0.8408 -2.1864 H 1 LIG1 0.0233 53 H -2.3039 2.4584 -2.7278 H 1 LIG1 0.0233 54 H -0.7785 2.1816 -1.8917 H 1 LIG1 0.0233 55 H -1.1131 8.0147 0.1664 H 1 LIG1 0.2099 56 H 2.5577 7.4152 -5.8786 H 1 LIG1 0.0597 57 H 3.5330 5.9611 -6.0765 H 1 LIG1 0.0597 58 H 6.0047 8.7778 -4.7397 H 1 LIG1 0.0561 59 H 4.3186 9.2875 -4.5511 H 1 LIG1 0.0561 60 H -3.7687 8.7742 -2.9162 H 1 LIG1 0.0620 61 H -3.4008 4.5072 -3.4718 H 1 LIG1 0.0620 62 H 1.9500 3.5022 -0.6668 H 1 LIG1 0.0638 63 H -0.2697 0.8535 1.9320 H 1 LIG1 0.0638 64 H -6.1829 8.4945 -2.4153 H 1 LIG1 0.0618 65 H -5.8122 4.2364 -2.9676 H 1 LIG1 0.0618 66 H 3.1774 1.5624 -1.5929 H 1 LIG1 0.0636 67 H 0.9653 -1.0831 1.0076 H 1 LIG1 0.0636 68 H -7.2081 6.2273 -2.4359 H 1 LIG1 0.0618 69 H 2.6936 -1.9216 -0.5328 H 1 LIG1 0.1423 70 H 3.5740 -0.8680 -1.5697 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.6127 2.6973 1.2839 S.O2 1 LIG1 0.0609 2 O 0.4775 6.0755 0.0496 O.3 1 LIG1 -0.3886 3 O 2.4846 6.6303 -3.6790 O.3 1 LIG1 -0.4447 4 O 4.3356 6.7198 -6.4404 O.3 1 LIG1 -0.3760 5 O -0.4089 3.5452 2.4689 O.2 1 LIG1 -0.1528 6 O -1.1027 1.3186 1.4370 O.2 1 LIG1 -0.1528 7 O 1.2123 4.7446 -3.5001 O.2 1 LIG1 -0.2265 8 N -1.7061 3.5385 0.2169 N.3 1 LIG1 -0.1738 9 N 0.5470 6.8156 -2.6239 N.am 1 LIG1 -0.2754 10 N 4.4616 2.6267 -1.9230 N.pl3 1 LIG1 -0.3580 11 C -0.4375 5.4351 -0.8225 C.3 1 LIG1 0.0882 12 C -0.7210 6.4420 -1.9789 C.3 1 LIG1 0.0573 13 C -1.6349 5.0068 0.0618 C.3 1 LIG1 0.0483 14 C -2.4499 2.8050 -0.8194 C.3 1 LIG1 0.0229 15 C -1.7112 5.9624 -3.0804 C.3 1 LIG1 -0.0066 16 C -3.7772 2.2379 -0.2732 C.3 1 LIG1 -0.0323 17 C 3.5594 5.9610 -4.3306 C.3 1 LIG1 0.1299 18 C -3.2025 6.1246 -2.8035 C.ar 1 LIG1 -0.0455 19 C -4.7180 3.3342 0.2555 C.3 1 LIG1 -0.0615 20 C -4.4829 1.3984 -1.3480 C.3 1 LIG1 -0.0615 21 C 4.8189 6.8000 -4.1964 C.3 1 LIG1 0.0101 22 C 0.9252 2.6301 0.3600 C.ar 1 LIG1 0.1056 23 C 3.3273 5.9051 -5.8508 C.3 1 LIG1 0.0848 24 C 1.3966 5.9450 -3.2945 C.2 1 LIG1 0.4009 25 C 4.7958 7.6402 -5.4655 C.3 1 LIG1 0.0513 26 C -3.7226 7.2912 -2.1972 C.ar 1 LIG1 -0.0585 27 C -4.0952 5.1125 -3.2198 C.ar 1 LIG1 -0.0585 28 C 2.0170 3.4306 0.7547 C.ar 1 LIG1 -0.0336 29 C 1.0285 1.7968 -0.7723 C.ar 1 LIG1 -0.0336 30 C -5.1079 7.4231 -1.9787 C.ar 1 LIG1 -0.0615 31 C -5.4806 5.2471 -3.0077 C.ar 1 LIG1 -0.0615 32 C 3.1998 3.4273 -0.0099 C.ar 1 LIG1 -0.0392 33 C 2.2132 1.7958 -1.5342 C.ar 1 LIG1 -0.0392 34 C 3.2962 2.6169 -1.1591 C.ar 1 LIG1 0.0247 35 C -5.9873 6.4002 -2.3803 C.ar 1 LIG1 -0.0617 36 H 0.0370 4.5498 -1.2395 H 1 LIG1 0.0625 37 H -1.0821 7.3721 -1.5439 H 1 LIG1 0.0528 38 H -1.5865 5.4619 1.0522 H 1 LIG1 0.0470 39 H -2.5758 5.3629 -0.3514 H 1 LIG1 0.0470 40 H -2.6346 3.4492 -1.6751 H 1 LIG1 0.0446 41 H -1.8323 1.9912 -1.1937 H 1 LIG1 0.0446 42 H -1.5000 4.9222 -3.3312 H 1 LIG1 0.0332 43 H -1.5312 6.5262 -3.9970 H 1 LIG1 0.0332 44 H -3.5517 1.5712 0.5592 H 1 LIG1 0.0308 45 H 0.8568 7.7744 -2.5573 H 1 LIG1 0.1524 46 H 3.7179 4.9698 -3.9021 H 1 LIG1 0.0758 47 H 4.8528 7.3968 -3.2842 H 1 LIG1 0.0324 48 H 5.6947 6.1502 -4.2063 H 1 LIG1 0.0324 49 H -5.6578 2.9086 0.6080 H 1 LIG1 0.0233 50 H -4.2737 3.8706 1.0940 H 1 LIG1 0.0233 51 H -4.9535 4.0644 -0.5170 H 1 LIG1 0.0233 52 H -5.3991 0.9521 -0.9605 H 1 LIG1 0.0233 53 H -4.7487 2.0060 -2.2137 H 1 LIG1 0.0233 54 H -3.8440 0.5856 -1.6946 H 1 LIG1 0.0233 55 H 1.2557 6.2882 -0.4430 H 1 LIG1 0.2099 56 H 2.3427 6.2867 -6.1246 H 1 LIG1 0.0597 57 H 3.4078 4.8871 -6.2321 H 1 LIG1 0.0597 58 H 5.7743 8.0458 -5.7232 H 1 LIG1 0.0561 59 H 4.0888 8.4665 -5.3759 H 1 LIG1 0.0561 60 H -3.0746 8.1011 -1.9004 H 1 LIG1 0.0620 61 H -3.7210 4.2244 -3.7078 H 1 LIG1 0.0620 62 H 1.9449 4.0680 1.6234 H 1 LIG1 0.0638 63 H 0.2050 1.1652 -1.0666 H 1 LIG1 0.0638 64 H -5.4970 8.3145 -1.5092 H 1 LIG1 0.0618 65 H -6.1537 4.4640 -3.3243 H 1 LIG1 0.0618 66 H 4.0275 4.0556 0.2854 H 1 LIG1 0.0636 67 H 2.2838 1.1671 -2.4098 H 1 LIG1 0.0636 68 H -7.0496 6.5037 -2.2147 H 1 LIG1 0.0618 69 H 4.5893 1.9729 -2.6822 H 1 LIG1 0.1423 70 H 5.2870 3.1138 -1.6046 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1254 3.3393 1.1616 S.O2 1 LIG1 0.0609 2 O 0.5093 6.4634 0.0388 O.3 1 LIG1 -0.3886 3 O 2.4480 5.9163 -3.8888 O.3 1 LIG1 -0.4447 4 O 4.1957 6.9166 -6.5275 O.3 1 LIG1 -0.3760 5 O 0.3584 4.2896 2.1757 O.2 1 LIG1 -0.1528 6 O -0.5172 1.9771 1.5556 O.2 1 LIG1 -0.1528 7 O 0.6578 4.5798 -4.3725 O.2 1 LIG1 -0.2265 8 N -1.4846 4.0710 0.3540 N.3 1 LIG1 -0.1738 9 N 0.6590 6.1132 -2.6088 N.am 1 LIG1 -0.2754 10 N 4.1221 2.6506 -3.0266 N.pl3 1 LIG1 -0.3580 11 C -0.7536 6.3245 -0.5870 C.3 1 LIG1 0.0882 12 C -0.6780 5.8558 -2.0746 C.3 1 LIG1 0.0573 13 C -1.6966 5.5353 0.3526 C.3 1 LIG1 0.0483 14 C -2.5037 3.2413 -0.3137 C.3 1 LIG1 0.0229 15 C -1.7127 6.5589 -2.9928 C.3 1 LIG1 -0.0066 16 C -3.5816 2.7179 0.6616 C.3 1 LIG1 -0.0323 17 C 3.2463 5.4147 -4.9547 C.3 1 LIG1 0.1299 18 C -3.1520 6.1290 -2.7781 C.ar 1 LIG1 -0.0455 19 C -4.4508 3.8397 1.2537 C.3 1 LIG1 -0.0615 20 C -4.4696 1.6796 -0.0402 C.3 1 LIG1 -0.0615 21 C 4.7074 5.6976 -4.6492 C.3 1 LIG1 0.0101 22 C 1.1227 3.1811 -0.1199 C.ar 1 LIG1 0.1056 23 C 2.9911 6.2106 -6.2465 C.3 1 LIG1 0.0848 24 C 1.2054 5.4486 -3.6924 C.2 1 LIG1 0.4009 25 C 4.9336 7.0430 -5.3237 C.3 1 LIG1 0.0513 26 C -4.0201 6.9042 -1.9804 C.ar 1 LIG1 -0.0585 27 C -3.6361 4.9602 -3.4034 C.ar 1 LIG1 -0.0585 28 C 2.3270 3.9094 -0.0284 C.ar 1 LIG1 -0.0336 29 C 0.9190 2.2801 -1.1846 C.ar 1 LIG1 -0.0336 30 C -5.3542 6.4969 -1.7854 C.ar 1 LIG1 -0.0615 31 C -4.9704 4.5536 -3.2082 C.ar 1 LIG1 -0.0615 32 C 3.3250 3.7396 -1.0079 C.ar 1 LIG1 -0.0392 33 C 1.9196 2.1110 -2.1612 C.ar 1 LIG1 -0.0392 34 C 3.1253 2.8354 -2.0707 C.ar 1 LIG1 0.0247 35 C -5.8285 5.3200 -2.3963 C.ar 1 LIG1 -0.0617 36 H -1.1264 7.3493 -0.5963 H 1 LIG1 0.0625 37 H -0.8266 4.7766 -2.1248 H 1 LIG1 0.0528 38 H -1.6067 5.9048 1.3747 H 1 LIG1 0.0470 39 H -2.7272 5.7440 0.0741 H 1 LIG1 0.0470 40 H -2.9713 3.8023 -1.1176 H 1 LIG1 0.0446 41 H -2.0089 2.3985 -0.7918 H 1 LIG1 0.0446 42 H -1.6378 7.6418 -2.8847 H 1 LIG1 0.0332 43 H -1.4823 6.3592 -4.0401 H 1 LIG1 0.0332 44 H -3.0888 2.2099 1.4904 H 1 LIG1 0.0308 45 H 1.2529 6.7764 -2.1317 H 1 LIG1 0.1524 46 H 3.0860 4.3445 -5.0937 H 1 LIG1 0.0758 47 H 4.9375 5.7043 -3.5831 H 1 LIG1 0.0324 48 H 5.3339 4.9417 -5.1240 H 1 LIG1 0.0324 49 H -5.2322 3.4325 1.8958 H 1 LIG1 0.0233 50 H -3.8600 4.5213 1.8651 H 1 LIG1 0.0233 51 H -4.9355 4.4225 0.4701 H 1 LIG1 0.0233 52 H -5.2124 1.2686 0.6440 H 1 LIG1 0.0233 53 H -5.0015 2.1199 -0.8844 H 1 LIG1 0.0233 54 H -3.8773 0.8457 -0.4179 H 1 LIG1 0.0233 55 H 0.3744 6.7236 0.9378 H 1 LIG1 0.2099 56 H 2.1697 6.9191 -6.1306 H 1 LIG1 0.0597 57 H 2.7483 5.5531 -7.0814 H 1 LIG1 0.0597 58 H 5.9867 7.2494 -5.5153 H 1 LIG1 0.0561 59 H 4.5228 7.8564 -4.7234 H 1 LIG1 0.0561 60 H -3.6631 7.8074 -1.5074 H 1 LIG1 0.0620 61 H -2.9808 4.3664 -4.0242 H 1 LIG1 0.0620 62 H 2.4946 4.5930 0.7903 H 1 LIG1 0.0638 63 H 0.0123 1.7001 -1.2483 H 1 LIG1 0.0638 64 H -6.0138 7.0872 -1.1665 H 1 LIG1 0.0618 65 H -5.3348 3.6530 -3.6801 H 1 LIG1 0.0618 66 H 4.2461 4.2992 -0.9341 H 1 LIG1 0.0636 67 H 1.7609 1.4161 -2.9729 H 1 LIG1 0.0636 68 H -6.8512 5.0071 -2.2450 H 1 LIG1 0.0618 69 H 4.0483 1.9076 -3.7067 H 1 LIG1 0.1423 70 H 5.0431 3.0415 -2.8898 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE AMPRENAVIR 70 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0957 2.6251 0.9832 S.O2 1 LIG1 0.0609 2 O 1.5295 3.5105 -2.5527 O.3 1 LIG1 -0.3886 3 O 2.2537 7.9424 -3.4981 O.3 1 LIG1 -0.4447 4 O 3.4812 10.5179 -5.2014 O.3 1 LIG1 -0.3760 5 O 1.5623 2.5209 1.0356 O.2 1 LIG1 -0.1528 6 O -0.6997 2.4663 2.2106 O.2 1 LIG1 -0.1528 7 O 2.5162 5.9313 -4.5510 O.2 1 LIG1 -0.2265 8 N -0.3029 4.1698 0.2825 N.3 1 LIG1 -0.1738 9 N 0.6732 6.4271 -3.1996 N.am 1 LIG1 -0.2754 10 N -1.9738 -1.2970 -3.0579 N.pl3 1 LIG1 -0.3580 11 C 0.3418 4.1696 -2.1572 C.3 1 LIG1 0.0882 12 C -0.0376 5.1539 -3.3065 C.3 1 LIG1 0.0573 13 C 0.5656 4.7773 -0.7449 C.3 1 LIG1 0.0483 14 C -1.6692 4.7072 0.3919 C.3 1 LIG1 0.0229 15 C -1.5511 5.4510 -3.4183 C.3 1 LIG1 -0.0066 16 C -1.8795 5.4801 1.7099 C.3 1 LIG1 -0.0323 17 C 3.4783 8.4774 -3.9891 C.3 1 LIG1 0.1299 18 C -2.4374 4.2174 -3.5260 C.ar 1 LIG1 -0.0455 19 C -1.0224 6.7552 1.7748 C.3 1 LIG1 -0.0615 20 C -3.3644 5.8224 1.8995 C.3 1 LIG1 -0.0615 21 C 3.8906 9.6496 -3.1147 C.3 1 LIG1 0.0101 22 C -0.5163 1.4431 -0.2173 C.ar 1 LIG1 0.1056 23 C 3.2779 9.1189 -5.3737 C.3 1 LIG1 0.0848 24 C 1.8806 6.6934 -3.8216 C.2 1 LIG1 0.4009 25 C 3.2706 10.8376 -3.8366 C.3 1 LIG1 0.0513 26 C -3.4978 4.0240 -2.6145 C.ar 1 LIG1 -0.0585 27 C -2.2129 3.2607 -4.5402 C.ar 1 LIG1 -0.0585 28 C 0.3761 0.8260 -1.1173 C.ar 1 LIG1 -0.0336 29 C -1.8895 1.1277 -0.2462 C.ar 1 LIG1 -0.0336 30 C -4.3154 2.8812 -2.7070 C.ar 1 LIG1 -0.0615 31 C -3.0291 2.1166 -4.6309 C.ar 1 LIG1 -0.0615 32 C -0.1141 -0.0886 -2.0697 C.ar 1 LIG1 -0.0392 33 C -2.3745 0.2072 -1.1952 C.ar 1 LIG1 -0.0392 34 C -1.4894 -0.3961 -2.1117 C.ar 1 LIG1 0.0247 35 C -4.0807 1.9266 -3.7146 C.ar 1 LIG1 -0.0617 36 H -0.4120 3.3871 -2.1060 H 1 LIG1 0.0625 37 H 0.2380 4.6883 -4.2548 H 1 LIG1 0.0528 38 H 1.6058 4.6716 -0.4341 H 1 LIG1 0.0470 39 H 0.3854 5.8515 -0.7412 H 1 LIG1 0.0470 40 H -1.8843 5.3634 -0.4484 H 1 LIG1 0.0446 41 H -2.3782 3.8838 0.3219 H 1 LIG1 0.0446 42 H -1.8741 6.0576 -2.5728 H 1 LIG1 0.0332 43 H -1.7343 6.0626 -4.3029 H 1 LIG1 0.0332 44 H -1.5891 4.8426 2.5447 H 1 LIG1 0.0308 45 H 0.2830 7.1676 -2.6354 H 1 LIG1 0.1524 46 H 4.2601 7.7162 -3.9974 H 1 LIG1 0.0758 47 H 3.5665 9.5579 -2.0774 H 1 LIG1 0.0324 48 H 4.9769 9.7473 -3.1206 H 1 LIG1 0.0324 49 H -1.1929 7.2955 2.7063 H 1 LIG1 0.0233 50 H 0.0414 6.5216 1.7273 H 1 LIG1 0.0233 51 H -1.2530 7.4310 0.9508 H 1 LIG1 0.0233 52 H -3.5317 6.3398 2.8446 H 1 LIG1 0.0233 53 H -3.7288 6.4658 1.0980 H 1 LIG1 0.0233 54 H -3.9777 4.9208 1.9076 H 1 LIG1 0.0233 55 H 1.3966 3.1329 -3.4088 H 1 LIG1 0.2099 56 H 2.2741 8.9405 -5.7620 H 1 LIG1 0.0597 57 H 3.9903 8.7318 -6.1023 H 1 LIG1 0.0597 58 H 3.7350 11.7865 -3.5679 H 1 LIG1 0.0561 59 H 2.2003 10.9042 -3.6346 H 1 LIG1 0.0561 60 H -3.6933 4.7507 -1.8402 H 1 LIG1 0.0620 61 H -1.4133 3.3967 -5.2532 H 1 LIG1 0.0620 62 H 1.4299 1.0609 -1.0923 H 1 LIG1 0.0638 63 H -2.5721 1.5869 0.4530 H 1 LIG1 0.0638 64 H -5.1227 2.7368 -2.0042 H 1 LIG1 0.0618 65 H -2.8486 1.3843 -5.4040 H 1 LIG1 0.0618 66 H 0.5698 -0.5506 -2.7667 H 1 LIG1 0.0636 67 H -3.4287 -0.0274 -1.2202 H 1 LIG1 0.0636 68 H -4.7053 1.0482 -3.7838 H 1 LIG1 0.0618 69 H -2.9340 -1.6095 -3.0356 H 1 LIG1 0.1423 70 H -1.3440 -1.8166 -3.6523 H 1 LIG1 0.1423 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 55 1 6 2 11 1 7 3 24 1 8 3 17 1 9 4 23 1 10 4 25 1 11 7 24 2 12 8 13 1 13 8 14 1 14 9 24 am 15 9 45 1 16 9 12 1 17 10 34 1 18 10 69 1 19 10 70 1 20 11 12 1 21 11 13 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 38 1 26 13 39 1 27 14 16 1 28 14 40 1 29 14 41 1 30 15 18 1 31 15 42 1 32 15 43 1 33 16 19 1 34 16 20 1 35 16 44 1 36 17 21 1 37 17 23 1 38 17 46 1 39 18 26 ar 40 18 27 ar 41 19 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 47 1 49 21 48 1 50 22 28 ar 51 22 29 ar 52 23 56 1 53 23 57 1 54 25 58 1 55 25 59 1 56 26 30 ar 57 26 60 1 58 27 31 ar 59 27 61 1 60 28 32 ar 61 28 62 1 62 29 33 ar 63 29 63 1 64 30 35 ar 65 30 64 1 66 31 35 ar 67 31 65 1 68 32 34 ar 69 32 66 1 70 33 34 ar 71 33 67 1 72 35 68 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.7067 -4.1897 -9.3429 F 1 LIG1 -0.2055 2 F 2.3050 -2.3696 4.7924 F 1 LIG1 -0.2055 3 O 0.3749 -2.8126 -3.3672 O.2 1 LIG1 -0.2749 4 O 0.4997 1.7210 0.2508 O.3 1 LIG1 -0.3872 5 O 3.4201 2.4695 -9.0183 O.3 1 LIG1 -0.5068 6 N -0.1586 -1.4082 -5.1992 N.am 1 LIG1 -0.2630 7 C 0.7723 -0.3126 -3.6656 C.3 1 LIG1 0.0592 8 C 0.1436 0.0258 -5.0196 C.3 1 LIG1 0.0671 9 C 0.1798 0.2628 -2.3774 C.3 1 LIG1 -0.0372 10 C 0.3335 -1.7550 -3.9584 C.2 1 LIG1 0.2255 11 C 1.0242 0.6543 -6.0962 C.ar 1 LIG1 -0.0257 12 C 0.8815 -0.2411 -1.1019 C.3 1 LIG1 -0.0219 13 C -0.8032 -2.1280 -6.2416 C.ar 1 LIG1 0.0371 14 C 0.2766 0.3260 0.1961 C.3 1 LIG1 0.0802 15 C 0.9202 2.0389 -6.3464 C.ar 1 LIG1 -0.0533 16 C 1.9548 -0.1132 -6.8337 C.ar 1 LIG1 -0.0533 17 C -0.9310 -3.5356 -6.1917 C.ar 1 LIG1 -0.0375 18 C -1.3283 -1.4269 -7.3502 C.ar 1 LIG1 -0.0375 19 C 0.8210 -0.3865 1.4253 C.ar 1 LIG1 -0.0190 20 C 1.7241 2.6481 -7.3293 C.ar 1 LIG1 -0.0199 21 C 2.7586 0.4954 -7.8170 C.ar 1 LIG1 -0.0199 22 C 2.6429 1.8768 -8.0665 C.ar 1 LIG1 0.1169 23 C -1.5722 -4.2284 -7.2372 C.ar 1 LIG1 -0.0247 24 C -1.9688 -2.1213 -8.3946 C.ar 1 LIG1 -0.0247 25 C 2.1432 -0.1531 1.8652 C.ar 1 LIG1 -0.0534 26 C 0.0072 -1.2994 2.1308 C.ar 1 LIG1 -0.0534 27 C -2.0909 -3.5223 -8.3387 C.ar 1 LIG1 0.1235 28 C 2.6426 -0.8211 3.0004 C.ar 1 LIG1 -0.0261 29 C 0.5073 -1.9669 3.2660 C.ar 1 LIG1 -0.0261 30 C 1.8246 -1.7275 3.7014 C.ar 1 LIG1 0.1234 31 H 1.8560 -0.1938 -3.7097 H 1 LIG1 0.0416 32 H -0.7698 0.6117 -4.8968 H 1 LIG1 0.0561 33 H 0.2396 1.3508 -2.4151 H 1 LIG1 0.0274 34 H -0.8848 0.0312 -2.3155 H 1 LIG1 0.0274 35 H 0.8040 -1.3285 -1.0702 H 1 LIG1 0.0294 36 H 1.9479 -0.0161 -1.1485 H 1 LIG1 0.0294 37 H -0.8043 0.1805 0.1726 H 1 LIG1 0.0643 38 H 0.2203 2.6404 -5.7849 H 1 LIG1 0.0622 39 H 2.0605 -1.1725 -6.6514 H 1 LIG1 0.0622 40 H -0.5391 -4.1013 -5.3602 H 1 LIG1 0.0637 41 H -1.2467 -0.3517 -7.4094 H 1 LIG1 0.0637 42 H 1.6350 3.7084 -7.5157 H 1 LIG1 0.0654 43 H 3.4637 -0.1023 -8.3758 H 1 LIG1 0.0654 44 H 1.4314 1.8770 0.2472 H 1 LIG1 0.2102 45 H -1.6655 -5.3035 -7.1941 H 1 LIG1 0.0647 46 H -2.3672 -1.5786 -9.2390 H 1 LIG1 0.0647 47 H 2.7809 0.5371 1.3328 H 1 LIG1 0.0622 48 H -1.0043 -1.4925 1.8046 H 1 LIG1 0.0622 49 H 3.6538 -0.6389 3.3331 H 1 LIG1 0.0646 50 H -0.1196 -2.6635 3.8027 H 1 LIG1 0.0646 51 H 4.0015 1.8651 -9.4535 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.1889 -4.1588 -9.9279 F 1 LIG1 -0.2055 2 F 1.3364 -0.9656 5.1079 F 1 LIG1 -0.2055 3 O -0.6982 -2.7934 -3.3606 O.2 1 LIG1 -0.2749 4 O 3.0890 -0.9272 -1.0173 O.3 1 LIG1 -0.3872 5 O 3.7943 2.3949 -7.7618 O.3 1 LIG1 -0.5068 6 N -0.8969 -1.3690 -5.2437 N.am 1 LIG1 -0.2630 7 C -0.5160 -0.2548 -3.5028 C.3 1 LIG1 0.0592 8 C -0.6397 0.0641 -4.9973 C.3 1 LIG1 0.0671 9 C 0.7882 0.0038 -2.7414 C.3 1 LIG1 -0.0372 10 C -0.7002 -1.7202 -3.9245 C.2 1 LIG1 0.2255 11 C 0.5529 0.6570 -5.7478 C.ar 1 LIG1 -0.0257 12 C 0.7380 -0.4515 -1.2710 C.3 1 LIG1 -0.0219 13 C -1.2248 -2.0920 -6.4224 C.ar 1 LIG1 0.0371 14 C 2.0318 -0.1496 -0.4918 C.3 1 LIG1 0.0802 15 C 0.6091 2.0533 -5.9423 C.ar 1 LIG1 -0.0533 16 C 1.6090 -0.1497 -6.2323 C.ar 1 LIG1 -0.0533 17 C -1.3634 -3.4994 -6.4073 C.ar 1 LIG1 -0.0375 18 C -1.4193 -1.3926 -7.6344 C.ar 1 LIG1 -0.0375 19 C 1.8510 -0.3723 1.0025 C.ar 1 LIG1 -0.0190 20 C 1.6970 2.6368 -6.6200 C.ar 1 LIG1 -0.0199 21 C 2.6970 0.4332 -6.9101 C.ar 1 LIG1 -0.0199 22 C 2.7414 1.8272 -7.1057 C.ar 1 LIG1 0.1169 23 C -1.6879 -4.1939 -7.5890 C.ar 1 LIG1 -0.0247 24 C -1.7432 -2.0888 -8.8149 C.ar 1 LIG1 -0.0247 25 C 1.7349 -1.6799 1.5248 C.ar 1 LIG1 -0.0534 26 C 1.7876 0.7323 1.8795 C.ar 1 LIG1 -0.0534 27 C -1.8774 -3.4896 -8.7928 C.ar 1 LIG1 0.1235 28 C 1.5621 -1.8794 2.9085 C.ar 1 LIG1 -0.0261 29 C 1.6150 0.5319 3.2631 C.ar 1 LIG1 -0.0261 30 C 1.5027 -0.7737 3.7780 C.ar 1 LIG1 0.1234 31 H -1.3850 0.1331 -2.9695 H 1 LIG1 0.0416 32 H -1.5287 0.6677 -5.1914 H 1 LIG1 0.0561 33 H 1.6206 -0.4920 -3.2431 H 1 LIG1 0.0274 34 H 1.0195 1.0689 -2.7751 H 1 LIG1 0.0274 35 H -0.0909 0.0653 -0.7853 H 1 LIG1 0.0294 36 H 0.5081 -1.5157 -1.2087 H 1 LIG1 0.0294 37 H 2.3009 0.8960 -0.6481 H 1 LIG1 0.0643 38 H -0.1850 2.6842 -5.5706 H 1 LIG1 0.0622 39 H 1.5977 -1.2195 -6.0859 H 1 LIG1 0.0622 40 H -1.2220 -4.0634 -5.4980 H 1 LIG1 0.0637 41 H -1.3220 -0.3176 -7.6698 H 1 LIG1 0.0637 42 H 1.7290 3.7067 -6.7653 H 1 LIG1 0.0654 43 H 3.4963 -0.1943 -7.2762 H 1 LIG1 0.0654 44 H 2.8664 -1.8404 -0.9227 H 1 LIG1 0.2102 45 H -1.7912 -5.2688 -7.5718 H 1 LIG1 0.0647 46 H -1.8893 -1.5476 -9.7380 H 1 LIG1 0.0647 47 H 1.7754 -2.5351 0.8664 H 1 LIG1 0.0622 48 H 1.8709 1.7385 1.4955 H 1 LIG1 0.0622 49 H 1.4742 -2.8809 3.3030 H 1 LIG1 0.0646 50 H 1.5681 1.3802 3.9299 H 1 LIG1 0.0646 51 H 4.4399 1.7655 -8.0443 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.2512 -3.5846 -9.5425 F 1 LIG1 -0.2055 2 F 0.6922 -1.3146 4.9363 F 1 LIG1 -0.2055 3 O -0.6755 -2.6974 -3.2344 O.2 1 LIG1 -0.2749 4 O 2.9297 0.9799 -0.5726 O.3 1 LIG1 -0.3872 5 O 1.6252 3.8653 -7.4880 O.3 1 LIG1 -0.5068 6 N 0.1897 -2.1312 -5.3662 N.am 1 LIG1 -0.2630 7 C 1.5691 -1.6589 -3.8524 C.3 1 LIG1 0.0592 8 C 1.4989 -1.4481 -5.3694 C.3 1 LIG1 0.0671 9 C 1.6376 -0.4694 -2.8889 C.3 1 LIG1 -0.0372 10 C 0.1618 -2.2581 -3.9931 C.2 1 LIG1 0.2255 11 C 1.4996 -0.0293 -5.9388 C.ar 1 LIG1 -0.0257 12 C 1.6401 -0.8827 -1.4052 C.3 1 LIG1 -0.0219 13 C -0.6947 -2.5065 -6.4134 C.ar 1 LIG1 0.0371 14 C 1.6905 0.3132 -0.4359 C.3 1 LIG1 0.0802 15 C 2.7166 0.5212 -6.3932 C.ar 1 LIG1 -0.0533 16 C 0.3227 0.7528 -6.0027 C.ar 1 LIG1 -0.0533 17 C -1.9447 -3.1090 -6.1399 C.ar 1 LIG1 -0.0375 18 C -0.3186 -2.2767 -7.7556 C.ar 1 LIG1 -0.0375 19 C 1.4313 -0.1186 0.9999 C.ar 1 LIG1 -0.0190 20 C 2.7585 1.8286 -6.9148 C.ar 1 LIG1 -0.0199 21 C 0.3639 2.0602 -6.5245 C.ar 1 LIG1 -0.0199 22 C 1.5820 2.5989 -6.9822 C.ar 1 LIG1 0.1169 23 C -2.8046 -3.4712 -7.1951 C.ar 1 LIG1 -0.0247 24 C -1.1799 -2.6391 -8.8092 C.ar 1 LIG1 -0.0247 25 C 2.4135 -0.8292 1.7255 C.ar 1 LIG1 -0.0534 26 C 0.1960 0.1796 1.6151 C.ar 1 LIG1 -0.0534 27 C -2.4233 -3.2362 -8.5294 C.ar 1 LIG1 0.1235 28 C 2.1642 -1.2313 3.0522 C.ar 1 LIG1 -0.0261 29 C -0.0524 -0.2229 2.9419 C.ar 1 LIG1 -0.0261 30 C 0.9316 -0.9277 3.6610 C.ar 1 LIG1 0.1234 31 H 2.3186 -2.4168 -3.6199 H 1 LIG1 0.0416 32 H 2.2587 -2.0447 -5.8782 H 1 LIG1 0.0561 33 H 2.5362 0.1103 -3.1020 H 1 LIG1 0.0274 34 H 0.8026 0.2103 -3.0661 H 1 LIG1 0.0274 35 H 0.7317 -1.4510 -1.2024 H 1 LIG1 0.0294 36 H 2.4710 -1.5613 -1.2074 H 1 LIG1 0.0294 37 H 0.9157 1.0273 -0.7187 H 1 LIG1 0.0643 38 H 3.6258 -0.0598 -6.3428 H 1 LIG1 0.0622 39 H -0.6198 0.3612 -5.6500 H 1 LIG1 0.0622 40 H -2.2617 -3.2989 -5.1258 H 1 LIG1 0.0637 41 H 0.6323 -1.8210 -7.9891 H 1 LIG1 0.0637 42 H 3.6953 2.2395 -7.2619 H 1 LIG1 0.0654 43 H -0.5423 2.6463 -6.5692 H 1 LIG1 0.0654 44 H 3.6223 0.3744 -0.3583 H 1 LIG1 0.2102 45 H -3.7585 -3.9298 -6.9802 H 1 LIG1 0.0647 46 H -0.8862 -2.4592 -9.8328 H 1 LIG1 0.0647 47 H 3.3611 -1.0710 1.2672 H 1 LIG1 0.0622 48 H -0.5671 0.7180 1.0722 H 1 LIG1 0.0622 49 H 2.9184 -1.7738 3.6031 H 1 LIG1 0.0646 50 H -0.9987 0.0086 3.4083 H 1 LIG1 0.0646 51 H 0.7840 4.2954 -7.4871 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.9679 -3.7768 -9.5596 F 1 LIG1 -0.2055 2 F 0.8129 0.5941 5.0693 F 1 LIG1 -0.2055 3 O -1.4514 -1.5364 -3.2521 O.2 1 LIG1 -0.2749 4 O 1.9071 -3.0034 -0.0740 O.3 1 LIG1 -0.3872 5 O 2.5574 3.3377 -8.6643 O.3 1 LIG1 -0.5068 6 N -0.1975 -1.4850 -5.2618 N.am 1 LIG1 -0.2630 7 C 0.8944 -0.6356 -3.6790 C.3 1 LIG1 0.0592 8 C 1.1762 -0.9556 -5.1491 C.3 1 LIG1 0.0671 9 C 1.7032 -1.3180 -2.5738 C.3 1 LIG1 -0.0372 10 C -0.4772 -1.2805 -3.9268 C.2 1 LIG1 0.2255 11 C 1.5197 0.1933 -6.0932 C.ar 1 LIG1 -0.0257 12 C 1.2249 -0.9578 -1.1546 C.3 1 LIG1 -0.0219 13 C -0.9134 -2.0687 -6.3419 C.ar 1 LIG1 0.0371 14 C 2.0723 -1.5998 -0.0402 C.3 1 LIG1 0.0802 15 C 2.8635 0.3897 -6.4756 C.ar 1 LIG1 -0.0533 16 C 0.5274 1.0766 -6.5770 C.ar 1 LIG1 -0.0533 17 C -2.2643 -2.4626 -6.1998 C.ar 1 LIG1 -0.0375 18 C -0.2660 -2.2615 -7.5828 C.ar 1 LIG1 -0.0375 19 C 1.7341 -1.0205 1.3255 C.ar 1 LIG1 -0.0190 20 C 3.2115 1.4452 -7.3407 C.ar 1 LIG1 -0.0199 21 C 0.8748 2.1319 -7.4424 C.ar 1 LIG1 -0.0199 22 C 2.2174 2.3163 -7.8260 C.ar 1 LIG1 0.1169 23 C -2.9548 -3.0375 -7.2846 C.ar 1 LIG1 -0.0247 24 C -0.9581 -2.8362 -8.6663 C.ar 1 LIG1 -0.0247 25 C 0.5084 -1.3332 1.9547 C.ar 1 LIG1 -0.0534 26 C 2.6433 -0.1545 1.9711 C.ar 1 LIG1 -0.0534 27 C -2.3027 -3.2243 -8.5178 C.ar 1 LIG1 0.1235 28 C 0.1986 -0.7893 3.2166 C.ar 1 LIG1 -0.0261 29 C 2.3328 0.3888 3.2331 C.ar 1 LIG1 -0.0261 30 C 1.1109 0.0713 3.8564 C.ar 1 LIG1 0.1234 31 H 0.8224 0.4430 -3.5316 H 1 LIG1 0.0416 32 H 1.9176 -1.7517 -5.2460 H 1 LIG1 0.0561 33 H 1.6738 -2.4010 -2.7033 H 1 LIG1 0.0274 34 H 2.7529 -1.0406 -2.6754 H 1 LIG1 0.0274 35 H 1.2714 0.1269 -1.0474 H 1 LIG1 0.0294 36 H 0.1766 -1.2289 -1.0250 H 1 LIG1 0.0294 37 H 3.1261 -1.4011 -0.2407 H 1 LIG1 0.0643 38 H 3.6344 -0.2713 -6.1073 H 1 LIG1 0.0622 39 H -0.5061 0.9530 -6.2885 H 1 LIG1 0.0622 40 H -2.7886 -2.3273 -5.2660 H 1 LIG1 0.0637 41 H 0.7661 -1.9726 -7.7151 H 1 LIG1 0.0637 42 H 4.2427 1.5855 -7.6303 H 1 LIG1 0.0654 43 H 0.1071 2.7982 -7.8076 H 1 LIG1 0.0654 44 H 0.9945 -3.2023 0.0686 H 1 LIG1 0.2102 45 H -3.9867 -3.3350 -7.1704 H 1 LIG1 0.0647 46 H -0.4567 -2.9800 -9.6120 H 1 LIG1 0.0647 47 H -0.2004 -1.9893 1.4713 H 1 LIG1 0.0622 48 H 3.5830 0.0974 1.5017 H 1 LIG1 0.0622 49 H -0.7395 -1.0315 3.6937 H 1 LIG1 0.0646 50 H 3.0321 1.0500 3.7233 H 1 LIG1 0.0646 51 H 1.8181 3.8623 -8.9307 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.9434 -3.7371 -9.5944 F 1 LIG1 -0.2055 2 F 3.1132 -1.5778 4.7482 F 1 LIG1 -0.2055 3 O -0.0050 -2.8869 -3.4509 O.2 1 LIG1 -0.2749 4 O -1.2411 -0.0798 0.3406 O.3 1 LIG1 -0.3872 5 O 3.8634 2.1763 -8.7887 O.3 1 LIG1 -0.5068 6 N -0.2954 -1.3793 -5.2553 N.am 1 LIG1 -0.2630 7 C 0.6801 -0.4396 -3.6477 C.3 1 LIG1 0.0592 8 C 0.1558 0.0059 -5.0152 C.3 1 LIG1 0.0671 9 C 0.0963 0.1601 -2.3666 C.3 1 LIG1 -0.0372 10 C 0.0981 -1.8147 -4.0072 C.2 1 LIG1 0.2255 11 C 1.1493 0.5614 -6.0320 C.ar 1 LIG1 -0.0257 12 C 0.6666 -0.4701 -1.0818 C.3 1 LIG1 -0.0219 13 C -0.9673 -1.9919 -6.3477 C.ar 1 LIG1 0.0371 14 C 0.1427 0.1823 0.2112 C.3 1 LIG1 0.0802 15 C 1.2084 1.9550 -6.2440 C.ar 1 LIG1 -0.0533 16 C 2.0245 -0.2847 -6.7511 C.ar 1 LIG1 -0.0533 17 C -1.2533 -3.3770 -6.3503 C.ar 1 LIG1 -0.0375 18 C -1.3593 -1.2049 -7.4537 C.ar 1 LIG1 -0.0375 19 C 0.9282 -0.2891 1.4262 C.ar 1 LIG1 -0.0190 20 C 2.1192 2.4970 -7.1713 C.ar 1 LIG1 -0.0199 21 C 2.9352 0.2568 -7.6789 C.ar 1 LIG1 -0.0199 22 C 2.9823 1.6484 -7.8907 C.ar 1 LIG1 0.1169 23 C -1.9188 -3.9632 -7.4446 C.ar 1 LIG1 -0.0247 24 C -2.0242 -1.7929 -8.5470 C.ar 1 LIG1 -0.0247 25 C 1.9051 0.5497 2.0051 C.ar 1 LIG1 -0.0534 26 C 0.6994 -1.5698 1.9769 C.ar 1 LIG1 -0.0534 27 C -2.3041 -3.1721 -8.5431 C.ar 1 LIG1 0.1235 28 C 2.6407 0.1153 3.1253 C.ar 1 LIG1 -0.0261 29 C 1.4352 -2.0036 3.0969 C.ar 1 LIG1 -0.0261 30 C 2.4056 -1.1608 3.6717 C.ar 1 LIG1 0.1234 31 H 1.7711 -0.4427 -3.6417 H 1 LIG1 0.0416 32 H -0.6915 0.6871 -4.9119 H 1 LIG1 0.0561 33 H 0.2929 1.2326 -2.3532 H 1 LIG1 0.0274 34 H -0.9902 0.0612 -2.3697 H 1 LIG1 0.0274 35 H 0.4669 -1.5422 -1.0604 H 1 LIG1 0.0294 36 H 1.7522 -0.3663 -1.1089 H 1 LIG1 0.0294 37 H 0.2566 1.2646 0.1347 H 1 LIG1 0.0643 38 H 0.5524 2.6154 -5.6958 H 1 LIG1 0.0622 39 H 2.0055 -1.3535 -6.5970 H 1 LIG1 0.0622 40 H -0.9657 -4.0066 -5.5221 H 1 LIG1 0.0637 41 H -1.1557 -0.1446 -7.4736 H 1 LIG1 0.0637 42 H 2.1549 3.5651 -7.3289 H 1 LIG1 0.0654 43 H 3.5966 -0.4004 -8.2242 H 1 LIG1 0.0654 44 H -1.6873 0.2740 -0.4132 H 1 LIG1 0.2102 45 H -2.1332 -5.0217 -7.4414 H 1 LIG1 0.0647 46 H -2.3203 -1.1850 -9.3891 H 1 LIG1 0.0647 47 H 2.0953 1.5297 1.5924 H 1 LIG1 0.0622 48 H -0.0416 -2.2234 1.5402 H 1 LIG1 0.0622 49 H 3.3862 0.7610 3.5653 H 1 LIG1 0.0646 50 H 1.2556 -2.9831 3.5146 H 1 LIG1 0.0646 51 H 4.3955 1.5229 -9.2162 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.1783 -4.3788 -9.7040 F 1 LIG1 -0.2055 2 F 1.5487 -2.0237 4.7972 F 1 LIG1 -0.2055 3 O -0.8424 -2.5650 -3.2124 O.2 1 LIG1 -0.2749 4 O 2.2189 1.5179 -0.4634 O.3 1 LIG1 -0.3872 5 O 4.0108 2.0827 -7.8258 O.3 1 LIG1 -0.5068 6 N -0.9203 -1.2852 -5.2049 N.am 1 LIG1 -0.2630 7 C -0.5500 -0.0541 -3.5422 C.3 1 LIG1 0.0592 8 C -0.6106 0.1513 -5.0603 C.3 1 LIG1 0.0671 9 C 0.7381 0.2149 -2.7570 C.3 1 LIG1 -0.0372 10 C -0.7815 -1.5398 -3.8565 C.2 1 LIG1 0.2255 11 C 0.6310 0.6360 -5.8091 C.ar 1 LIG1 -0.0257 12 C 0.6157 -0.1015 -1.2546 C.3 1 LIG1 -0.0219 13 C -1.2406 -2.0845 -6.3355 C.ar 1 LIG1 0.0371 14 C 1.9174 0.1361 -0.4665 C.3 1 LIG1 0.0802 15 C 0.7574 2.0111 -6.0988 C.ar 1 LIG1 -0.0533 16 C 1.6637 -0.2485 -6.1988 C.ar 1 LIG1 -0.0533 17 C -1.4396 -3.4797 -6.2173 C.ar 1 LIG1 -0.0375 18 C -1.3658 -1.4748 -7.6038 C.ar 1 LIG1 -0.0375 19 C 1.8220 -0.4319 0.9420 C.ar 1 LIG1 -0.0190 20 C 1.8918 2.4967 -6.7773 C.ar 1 LIG1 -0.0199 21 C 2.7982 0.2365 -6.8778 C.ar 1 LIG1 -0.0199 22 C 2.9127 1.6097 -7.1686 C.ar 1 LIG1 0.1169 23 C -1.7551 -4.2509 -7.3530 C.ar 1 LIG1 -0.0247 24 C -1.6809 -2.2476 -8.7381 C.ar 1 LIG1 -0.0247 25 C 2.4274 -1.6706 1.2458 C.ar 1 LIG1 -0.0534 26 C 1.1182 0.2619 1.9516 C.ar 1 LIG1 -0.0534 27 C -1.8754 -3.6359 -8.6133 C.ar 1 LIG1 0.1235 28 C 2.3359 -2.2063 2.5454 C.ar 1 LIG1 -0.0261 29 C 1.0271 -0.2742 3.2509 C.ar 1 LIG1 -0.0261 30 C 1.6365 -1.5081 3.5483 C.ar 1 LIG1 0.1234 31 H -1.4192 0.4086 -3.0725 H 1 LIG1 0.0416 32 H -1.4659 0.7731 -5.3326 H 1 LIG1 0.0561 33 H 1.5637 -0.3632 -3.1751 H 1 LIG1 0.0274 34 H 1.0189 1.2607 -2.8834 H 1 LIG1 0.0274 35 H -0.1974 0.4778 -0.8147 H 1 LIG1 0.0294 36 H 0.3337 -1.1491 -1.1436 H 1 LIG1 0.0294 37 H 2.7389 -0.3679 -0.9778 H 1 LIG1 0.0643 38 H -0.0184 2.7008 -5.8001 H 1 LIG1 0.0622 39 H 1.5988 -1.3037 -5.9788 H 1 LIG1 0.0622 40 H -1.3519 -3.9761 -5.2629 H 1 LIG1 0.0637 41 H -1.2217 -0.4106 -7.7181 H 1 LIG1 0.0637 42 H 1.9775 3.5511 -6.9959 H 1 LIG1 0.0654 43 H 3.5789 -0.4498 -7.1714 H 1 LIG1 0.0654 44 H 2.3204 1.8065 -1.3573 H 1 LIG1 0.2102 45 H -1.9047 -5.3162 -7.2569 H 1 LIG1 0.0647 46 H -1.7739 -1.7748 -9.7046 H 1 LIG1 0.0647 47 H 2.9638 -2.2159 0.4830 H 1 LIG1 0.0622 48 H 0.6453 1.2079 1.7313 H 1 LIG1 0.0622 49 H 2.8016 -3.1538 2.7730 H 1 LIG1 0.0646 50 H 0.4890 0.2608 4.0194 H 1 LIG1 0.0646 51 H 4.6340 1.4069 -8.0442 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.1788 -3.3925 -9.7846 F 1 LIG1 -0.2055 2 F 1.7822 -1.3824 5.0251 F 1 LIG1 -0.2055 3 O -1.0317 -2.5337 -3.3142 O.2 1 LIG1 -0.2749 4 O 0.3805 1.2517 -0.6078 O.3 1 LIG1 -0.3872 5 O 2.1559 3.6787 -7.5203 O.3 1 LIG1 -0.5068 6 N 0.0419 -2.1085 -5.3832 N.am 1 LIG1 -0.2630 7 C 1.3359 -1.7090 -3.7760 C.3 1 LIG1 0.0592 8 C 1.4019 -1.5396 -5.2983 C.3 1 LIG1 0.0671 9 C 1.4321 -0.5005 -2.8390 C.3 1 LIG1 -0.0372 10 C -0.1032 -2.1906 -4.0140 C.2 1 LIG1 0.2255 11 C 1.5705 -0.1437 -5.8986 C.ar 1 LIG1 -0.0257 12 C 1.2644 -0.8648 -1.3519 C.3 1 LIG1 -0.0219 13 C -0.7881 -2.4395 -6.4882 C.ar 1 LIG1 0.0371 14 C 1.4367 0.3342 -0.4007 C.3 1 LIG1 0.0802 15 C 2.8632 0.2892 -6.2620 C.ar 1 LIG1 -0.0533 16 C 0.4742 0.7318 -6.0789 C.ar 1 LIG1 -0.0533 17 C -2.1033 -2.9246 -6.3010 C.ar 1 LIG1 -0.0375 18 C -0.2905 -2.2842 -7.8013 C.ar 1 LIG1 -0.0375 19 C 1.5231 -0.1182 1.0496 C.ar 1 LIG1 -0.0190 20 C 3.0596 1.5723 -6.8079 C.ar 1 LIG1 -0.0199 21 C 0.6699 2.0149 -6.6252 C.ar 1 LIG1 -0.0199 22 C 1.9629 2.4360 -6.9913 C.ar 1 LIG1 0.1169 23 C -2.9072 -3.2448 -7.4124 C.ar 1 LIG1 -0.0247 24 C -1.0960 -2.6044 -8.9112 C.ar 1 LIG1 -0.0247 25 C 2.7738 -0.1620 1.7029 C.ar 1 LIG1 -0.0534 26 C 0.3607 -0.5101 1.7502 C.ar 1 LIG1 -0.0534 27 C -2.4046 -3.0846 -8.7173 C.ar 1 LIG1 0.1235 28 C 2.8606 -0.5873 3.0430 C.ar 1 LIG1 -0.0261 29 C 0.4480 -0.9354 3.0901 C.ar 1 LIG1 -0.0261 30 C 1.6979 -0.9735 3.7371 C.ar 1 LIG1 0.1234 31 H 1.9957 -2.5206 -3.4660 H 1 LIG1 0.0416 32 H 2.1440 -2.2139 -5.7306 H 1 LIG1 0.0561 33 H 2.3987 -0.0151 -2.9783 H 1 LIG1 0.0274 34 H 0.6862 0.2468 -3.1133 H 1 LIG1 0.0274 35 H 0.2952 -1.3348 -1.1805 H 1 LIG1 0.0294 36 H 2.0133 -1.6178 -1.1024 H 1 LIG1 0.0294 37 H 2.3634 0.8539 -0.6482 H 1 LIG1 0.0643 38 H 3.7121 -0.3641 -6.1225 H 1 LIG1 0.0622 39 H -0.5242 0.4311 -5.7979 H 1 LIG1 0.0622 40 H -2.5133 -3.0553 -5.3112 H 1 LIG1 0.0637 41 H 0.7118 -1.9187 -7.9691 H 1 LIG1 0.0637 42 H 4.0533 1.8928 -7.0847 H 1 LIG1 0.0654 43 H -0.1761 2.6730 -6.7593 H 1 LIG1 0.0654 44 H 0.4014 1.5376 -1.5080 H 1 LIG1 0.2102 45 H -3.9113 -3.6136 -7.2634 H 1 LIG1 0.0647 46 H -0.7092 -2.4821 -9.9122 H 1 LIG1 0.0647 47 H 3.6724 0.1297 1.1791 H 1 LIG1 0.0622 48 H -0.6019 -0.4862 1.2602 H 1 LIG1 0.0622 49 H 3.8195 -0.6181 3.5389 H 1 LIG1 0.0646 50 H -0.4438 -1.2329 3.6215 H 1 LIG1 0.0646 51 H 1.3571 4.1765 -7.6030 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE EZETIMIBE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.1778 -3.8345 -9.2562 F 1 LIG1 -0.2055 2 F -0.0366 -0.3241 5.0633 F 1 LIG1 -0.2055 3 O -1.3534 -1.3272 -3.1338 O.2 1 LIG1 -0.2749 4 O 3.5999 -0.9509 -0.1371 O.3 1 LIG1 -0.3872 5 O 2.5741 3.1476 -8.9363 O.3 1 LIG1 -0.5068 6 N -0.1781 -1.4137 -5.1891 N.am 1 LIG1 -0.2630 7 C 0.9983 -0.5189 -3.6942 C.3 1 LIG1 0.0592 8 C 1.2131 -0.9206 -5.1556 C.3 1 LIG1 0.0671 9 C 1.8325 -1.1673 -2.5872 C.3 1 LIG1 -0.0372 10 C -0.3996 -1.1342 -3.8568 C.2 1 LIG1 0.2255 11 C 1.5512 0.1687 -6.1698 C.ar 1 LIG1 -0.0257 12 C 1.4347 -0.7063 -1.1721 C.3 1 LIG1 -0.0219 13 C -0.9519 -2.0292 -6.2102 C.ar 1 LIG1 0.0371 14 C 2.2532 -1.3745 -0.0515 C.3 1 LIG1 0.0802 15 C 2.8836 0.3047 -6.6134 C.ar 1 LIG1 -0.0533 16 C 0.5658 1.0565 -6.6594 C.ar 1 LIG1 -0.0533 17 C -2.3066 -2.3750 -5.9971 C.ar 1 LIG1 -0.0375 18 C -0.3592 -2.3031 -7.4631 C.ar 1 LIG1 -0.0375 19 C 1.6506 -1.0913 1.3169 C.ar 1 LIG1 -0.0190 20 C 3.2266 1.3045 -7.5440 C.ar 1 LIG1 -0.0199 21 C 0.9082 2.0563 -7.5904 C.ar 1 LIG1 -0.0199 22 C 2.2391 2.1802 -8.0345 C.ar 1 LIG1 0.1169 23 C -3.0549 -2.9828 -7.0242 C.ar 1 LIG1 -0.0247 24 C -1.1090 -2.9106 -8.4888 C.ar 1 LIG1 -0.0247 25 C 0.8676 -2.0742 1.9602 C.ar 1 LIG1 -0.0534 26 C 1.8541 0.1559 1.9485 C.ar 1 LIG1 -0.0534 27 C -2.4571 -3.2505 -8.2699 C.ar 1 LIG1 0.1235 28 C 0.2998 -1.8156 3.2232 C.ar 1 LIG1 -0.0261 29 C 1.2862 0.4138 3.2115 C.ar 1 LIG1 -0.0261 30 C 0.5095 -0.5721 3.8494 C.ar 1 LIG1 0.1234 31 H 0.9626 0.5675 -3.6004 H 1 LIG1 0.0416 32 H 1.9276 -1.7424 -5.2396 H 1 LIG1 0.0561 33 H 1.7552 -2.2543 -2.6449 H 1 LIG1 0.0274 34 H 2.8847 -0.9392 -2.7586 H 1 LIG1 0.0274 35 H 1.5144 0.3790 -1.0953 H 1 LIG1 0.0294 36 H 0.3817 -0.9427 -1.0149 H 1 LIG1 0.0294 37 H 2.2486 -2.4547 -0.2043 H 1 LIG1 0.0643 38 H 3.6495 -0.3603 -6.2419 H 1 LIG1 0.0622 39 H -0.4583 0.9791 -6.3253 H 1 LIG1 0.0622 40 H -2.7899 -2.1775 -5.0525 H 1 LIG1 0.0637 41 H 0.6745 -2.0521 -7.6490 H 1 LIG1 0.0637 42 H 4.2489 1.3987 -7.8800 H 1 LIG1 0.0654 43 H 0.1457 2.7266 -7.9592 H 1 LIG1 0.0654 44 H 3.9405 -1.1967 -0.9834 H 1 LIG1 0.2102 45 H -4.0894 -3.2432 -6.8560 H 1 LIG1 0.0647 46 H -0.6493 -3.1164 -9.4442 H 1 LIG1 0.0647 47 H 0.6979 -3.0305 1.4873 H 1 LIG1 0.0622 48 H 2.4463 0.9190 1.4649 H 1 LIG1 0.0622 49 H -0.2976 -2.5711 3.7117 H 1 LIG1 0.0646 50 H 1.4459 1.3685 3.6906 H 1 LIG1 0.0646 51 H 1.8401 3.6808 -9.2003 H 1 LIG1 0.2921 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 44 1 5 4 14 1 6 5 22 1 7 5 51 1 8 6 8 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 31 1 15 8 11 1 16 8 32 1 17 9 12 1 18 9 33 1 19 9 34 1 20 11 15 ar 21 11 16 ar 22 12 14 1 23 12 35 1 24 12 36 1 25 13 17 ar 26 13 18 ar 27 14 19 1 28 14 37 1 29 15 20 ar 30 15 38 1 31 16 21 ar 32 16 39 1 33 17 23 ar 34 17 40 1 35 18 24 ar 36 18 41 1 37 19 25 ar 38 19 26 ar 39 20 22 ar 40 20 42 1 41 21 22 ar 42 21 43 1 43 23 27 ar 44 23 45 1 45 24 27 ar 46 24 46 1 47 25 28 ar 48 25 47 1 49 26 29 ar 50 26 48 1 51 28 30 ar 52 28 49 1 53 29 30 ar 54 29 50 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.3774 2.7238 -2.0634 S.O2 1 LIG1 0.0609 2 P 2.6602 3.9584 -1.3142 P.3 1 LIG1 0.4727 3 O 1.0491 4.1674 -1.3982 O.3 1 LIG1 -0.2803 4 O 0.7856 7.2475 0.9253 O.3 1 LIG1 -0.4447 5 O 3.1985 6.7092 3.1967 O.3 1 LIG1 -0.3760 6 O -3.0725 3.7109 -2.9041 O.2 1 LIG1 -0.1528 7 O -2.9846 1.4004 -1.8548 O.2 1 LIG1 -0.1528 8 O 2.8327 3.1876 0.1009 O.3 1 LIG1 -0.3026 9 O 2.9186 2.7733 -2.3884 O.3 1 LIG1 -0.3026 10 O 1.6817 7.6248 -1.1399 O.2 1 LIG1 -0.2265 11 O 3.4953 5.1780 -1.4900 O.2 1 LIG1 -0.2275 12 N -0.7663 2.4982 -2.7182 N.3 1 LIG1 -0.1738 13 N -0.2903 6.4062 -0.8050 N.am 1 LIG1 -0.2754 14 N -1.4458 5.2124 3.3159 N.pl3 1 LIG1 -0.3580 15 C 0.4363 4.7568 -2.5363 C.3 1 LIG1 0.1030 16 C -0.5483 5.9027 -2.1561 C.3 1 LIG1 0.0582 17 C -0.1161 3.6262 -3.4448 C.3 1 LIG1 0.0491 18 C -0.4479 1.1508 -3.2503 C.3 1 LIG1 0.0229 19 C -0.6260 7.0598 -3.1851 C.3 1 LIG1 -0.0066 20 C -0.1626 0.1049 -2.1459 C.3 1 LIG1 -0.0323 21 C -1.1484 6.6384 -4.5461 C.ar 1 LIG1 -0.0455 22 C 1.8615 7.8679 1.6188 C.3 1 LIG1 0.1299 23 C -2.1170 3.4251 -0.4337 C.ar 1 LIG1 0.1056 24 C -0.2963 -1.3183 -2.7078 C.3 1 LIG1 -0.0615 25 C 1.2229 0.2893 -1.5119 C.3 1 LIG1 -0.0615 26 C 1.4253 8.1568 3.0466 C.3 1 LIG1 0.0101 27 C 0.8069 7.1543 -0.4131 C.2 1 LIG1 0.4009 28 C 3.0388 6.8894 1.7942 C.3 1 LIG1 0.0848 29 C 1.9457 6.9483 3.8127 C.3 1 LIG1 0.0513 30 C -2.5244 6.3852 -4.7268 C.ar 1 LIG1 -0.0585 31 C -0.2624 6.4908 -5.6347 C.ar 1 LIG1 -0.0585 32 C -2.9771 4.4453 0.0213 C.ar 1 LIG1 -0.0336 33 C -1.0502 2.9824 0.3726 C.ar 1 LIG1 -0.0336 34 C -3.0099 5.9767 -5.9840 C.ar 1 LIG1 -0.0615 35 C -0.7489 6.0838 -6.8922 C.ar 1 LIG1 -0.0615 36 C -2.7528 5.0398 1.2783 C.ar 1 LIG1 -0.0392 37 C -0.8242 3.5831 1.6263 C.ar 1 LIG1 -0.0392 38 C -2.1222 5.8254 -7.0668 C.ar 1 LIG1 -0.0617 39 C -1.6731 4.6138 2.0787 C.ar 1 LIG1 0.0247 40 H 1.2338 5.2428 -3.1015 H 1 LIG1 0.0634 41 H -1.5483 5.4921 -2.0879 H 1 LIG1 0.0529 42 H -0.8021 4.0082 -4.1982 H 1 LIG1 0.0470 43 H 0.7362 3.2521 -4.0107 H 1 LIG1 0.0470 44 H -1.2918 0.8297 -3.8626 H 1 LIG1 0.0446 45 H 0.4041 1.1773 -3.9294 H 1 LIG1 0.0446 46 H -1.2818 7.8445 -2.8054 H 1 LIG1 0.0332 47 H 0.3500 7.5256 -3.3203 H 1 LIG1 0.0332 48 H -0.8975 0.1979 -1.3484 H 1 LIG1 0.0308 49 H -0.8977 6.0988 -0.0591 H 1 LIG1 0.1524 50 H 2.1640 8.7902 1.1202 H 1 LIG1 0.0758 51 H -0.1199 -2.0659 -1.9340 H 1 LIG1 0.0233 52 H -1.2969 -1.4913 -3.1053 H 1 LIG1 0.0233 53 H 0.4176 -1.4967 -3.5126 H 1 LIG1 0.0233 54 H 1.4005 -0.4548 -0.7351 H 1 LIG1 0.0233 55 H 2.0169 0.1906 -2.2525 H 1 LIG1 0.0233 56 H 1.3156 1.2672 -1.0463 H 1 LIG1 0.0233 57 H 1.9251 9.0568 3.4063 H 1 LIG1 0.0324 58 H 0.3499 8.3032 3.1554 H 1 LIG1 0.0324 59 H 3.9588 7.2762 1.3559 H 1 LIG1 0.0597 60 H 2.8311 5.9223 1.3338 H 1 LIG1 0.0597 61 H 1.2968 6.0829 3.6720 H 1 LIG1 0.0561 62 H 2.0494 7.1363 4.8815 H 1 LIG1 0.0561 63 H -3.2096 6.4932 -3.8986 H 1 LIG1 0.0620 64 H 0.7933 6.6821 -5.5078 H 1 LIG1 0.0620 65 H -3.7976 4.7827 -0.5946 H 1 LIG1 0.0638 66 H -0.3964 2.1978 0.0301 H 1 LIG1 0.0638 67 H -4.0631 5.7775 -6.1167 H 1 LIG1 0.0618 68 H -0.0681 5.9684 -7.7227 H 1 LIG1 0.0618 69 H -3.4078 5.8278 1.6207 H 1 LIG1 0.0636 70 H 0.0050 3.2519 2.2345 H 1 LIG1 0.0636 71 H -2.4948 5.5117 -8.0308 H 1 LIG1 0.0618 72 H 3.2866 2.3629 0.0259 H 1 LIG1 0.2220 73 H 2.1221 2.4079 -2.7408 H 1 LIG1 0.2220 74 H -0.7630 4.8312 3.9551 H 1 LIG1 0.1423 75 H -2.1167 5.8570 3.7089 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.8477 2.4784 -0.2190 S.O2 1 LIG1 0.0609 2 P -3.4773 6.1772 -2.6775 P.3 1 LIG1 0.4727 3 O -2.2242 5.4916 -1.9056 O.3 1 LIG1 -0.2803 4 O 0.5026 8.2302 0.2525 O.3 1 LIG1 -0.4447 5 O 0.1933 7.9984 3.5630 O.3 1 LIG1 -0.3760 6 O -2.5051 3.6889 0.2985 O.2 1 LIG1 -0.1528 7 O -2.6500 1.3046 -0.5979 O.2 1 LIG1 -0.1528 8 O -4.7174 5.7976 -1.7067 O.3 1 LIG1 -0.3026 9 O -3.2644 7.7520 -2.3564 O.3 1 LIG1 -0.3026 10 O 1.7221 6.5028 -0.6005 O.2 1 LIG1 -0.2265 11 O -3.6375 5.8224 -4.1150 O.2 1 LIG1 -0.2275 12 N -0.8910 2.9353 -1.5977 N.3 1 LIG1 -0.1738 13 N -0.1273 7.4303 -1.7085 N.am 1 LIG1 -0.2754 14 N 2.2802 0.7928 3.7984 N.pl3 1 LIG1 -0.3580 15 C -0.9904 5.2256 -2.5517 C.3 1 LIG1 0.1030 16 C -0.2517 6.5552 -2.8791 C.3 1 LIG1 0.0582 17 C -0.2189 4.2427 -1.6510 C.3 1 LIG1 0.0491 18 C -0.5979 1.9890 -2.6904 C.3 1 LIG1 0.0229 19 C 1.0690 6.4000 -3.6764 C.3 1 LIG1 -0.0066 20 C 0.3837 0.8709 -2.2819 C.3 1 LIG1 -0.0323 21 C 0.9305 5.5278 -4.9135 C.ar 1 LIG1 -0.0455 22 C 1.2544 8.2912 1.4602 C.3 1 LIG1 0.1299 23 C -0.6179 1.9680 0.9825 C.ar 1 LIG1 0.1056 24 C 0.5470 -0.1375 -3.4284 C.3 1 LIG1 -0.0615 25 C 1.7578 1.4079 -1.8473 C.3 1 LIG1 -0.0615 26 C 0.9849 9.6212 2.1443 C.3 1 LIG1 0.0101 27 C 0.7991 7.3138 -0.6829 C.2 1 LIG1 0.4009 28 C 0.7408 7.2558 2.4786 C.3 1 LIG1 0.0848 29 C -0.1616 9.2857 3.0878 C.3 1 LIG1 0.0513 30 C 0.1375 5.9561 -5.9993 C.ar 1 LIG1 -0.0585 31 C 1.5842 4.2785 -4.9786 C.ar 1 LIG1 -0.0585 32 C 0.1283 2.9460 1.6714 C.ar 1 LIG1 -0.0336 33 C -0.4136 0.5985 1.2484 C.ar 1 LIG1 -0.0336 34 C -0.0088 5.1370 -7.1356 C.ar 1 LIG1 -0.0615 35 C 1.4362 3.4591 -6.1141 C.ar 1 LIG1 -0.0615 36 C 1.0992 2.5511 2.6118 C.ar 1 LIG1 -0.0392 37 C 0.5591 0.2074 2.1891 C.ar 1 LIG1 -0.0392 38 C 0.6389 3.8878 -7.1927 C.ar 1 LIG1 -0.0617 39 C 1.3176 1.1822 2.8691 C.ar 1 LIG1 0.0247 40 H -1.2192 4.7220 -3.4916 H 1 LIG1 0.0634 41 H -0.9130 7.1104 -3.5440 H 1 LIG1 0.0529 42 H 0.8000 4.1073 -2.0110 H 1 LIG1 0.0470 43 H -0.1404 4.6436 -0.6440 H 1 LIG1 0.0470 44 H -1.5400 1.5493 -3.0193 H 1 LIG1 0.0446 45 H -0.2082 2.5288 -3.5537 H 1 LIG1 0.0446 46 H 1.4280 7.3817 -3.9876 H 1 LIG1 0.0332 47 H 1.8575 5.9791 -3.0544 H 1 LIG1 0.0332 48 H -0.0469 0.3246 -1.4451 H 1 LIG1 0.0308 49 H -0.8215 8.1540 -1.5895 H 1 LIG1 0.1524 50 H 2.3205 8.1762 1.2583 H 1 LIG1 0.0758 51 H 1.2009 -0.9607 -3.1391 H 1 LIG1 0.0233 52 H -0.4134 -0.5679 -3.7138 H 1 LIG1 0.0233 53 H 0.9766 0.3342 -4.3129 H 1 LIG1 0.0233 54 H 2.4301 0.5921 -1.5807 H 1 LIG1 0.0233 55 H 2.2306 1.9803 -2.6455 H 1 LIG1 0.0233 56 H 1.6782 2.0541 -0.9733 H 1 LIG1 0.0233 57 H 1.8587 9.9178 2.7256 H 1 LIG1 0.0324 58 H 0.7507 10.4307 1.4520 H 1 LIG1 0.0324 59 H 1.5435 6.6124 2.8393 H 1 LIG1 0.0597 60 H -0.0322 6.6148 2.0518 H 1 LIG1 0.0597 61 H -1.1095 9.2320 2.5500 H 1 LIG1 0.0561 62 H -0.2637 10.0029 3.9025 H 1 LIG1 0.0561 63 H -0.3667 6.9107 -5.9613 H 1 LIG1 0.0620 64 H 2.1949 3.9390 -4.1551 H 1 LIG1 0.0620 65 H -0.0399 3.9962 1.4878 H 1 LIG1 0.0638 66 H -0.9914 -0.1540 0.7328 H 1 LIG1 0.0638 67 H -0.6203 5.4664 -7.9628 H 1 LIG1 0.0618 68 H 1.9333 2.5011 -6.1567 H 1 LIG1 0.0618 69 H 1.6723 3.3031 3.1345 H 1 LIG1 0.0636 70 H 0.7189 -0.8428 2.3858 H 1 LIG1 0.0636 71 H 0.5247 3.2593 -8.0636 H 1 LIG1 0.0618 72 H -4.4886 5.1619 -1.0453 H 1 LIG1 0.2220 73 H -3.9701 8.1276 -1.8530 H 1 LIG1 0.2220 74 H 2.4238 -0.1789 4.0335 H 1 LIG1 0.1423 75 H 2.8043 1.4723 4.3311 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.4071 2.5185 0.1022 S.O2 1 LIG1 0.0609 2 P 2.3824 3.6372 -1.2538 P.3 1 LIG1 0.4727 3 O 0.7575 3.7306 -1.2323 O.3 1 LIG1 -0.2803 4 O 0.2848 7.9039 0.4678 O.3 1 LIG1 -0.4447 5 O 1.4695 8.2564 3.4711 O.3 1 LIG1 -0.3760 6 O -3.4215 3.5701 0.2767 O.2 1 LIG1 -0.1528 7 O -2.7538 1.1093 0.3454 O.2 1 LIG1 -0.1528 8 O 2.6708 2.4143 -0.2315 O.3 1 LIG1 -0.3026 9 O 2.6847 2.9535 -2.6919 O.3 1 LIG1 -0.3026 10 O 1.7783 8.0533 -1.2565 O.2 1 LIG1 -0.2265 11 O 3.1192 4.8988 -0.9679 O.2 1 LIG1 -0.2275 12 N -1.7781 2.6518 -1.5139 N.3 1 LIG1 -0.1738 13 N 0.0186 6.5160 -1.2286 N.am 1 LIG1 -0.2754 14 N 2.3557 3.9405 3.4524 N.pl3 1 LIG1 -0.3580 15 C 0.0044 4.2949 -2.2982 C.3 1 LIG1 0.1030 16 C 0.3175 5.8047 -2.4684 C.3 1 LIG1 0.0582 17 C -1.5004 3.9915 -2.0757 C.3 1 LIG1 0.0491 18 C -1.1591 1.4775 -2.1601 C.3 1 LIG1 0.0229 19 C -0.4129 6.4722 -3.6550 C.3 1 LIG1 -0.0066 20 C -2.2154 0.5898 -2.8492 C.3 1 LIG1 -0.0323 21 C -0.1375 5.7956 -4.9877 C.ar 1 LIG1 -0.0455 22 C 0.9245 8.9080 1.2483 C.3 1 LIG1 0.1299 23 C -0.9926 2.9348 1.1159 C.ar 1 LIG1 0.1056 24 C -2.8636 1.2965 -4.0518 C.3 1 LIG1 -0.0615 25 C -1.5960 -0.7466 -3.2834 C.3 1 LIG1 -0.0615 26 C -0.0682 9.4751 2.2454 C.3 1 LIG1 0.0101 27 C 0.7891 7.5478 -0.7250 C.2 1 LIG1 0.4009 28 C 2.0028 8.2835 2.1487 C.3 1 LIG1 0.0848 29 C 0.0759 8.5243 3.4252 C.3 1 LIG1 0.0513 30 C 1.1472 5.8743 -5.5662 C.ar 1 LIG1 -0.0585 31 C -1.1572 5.0788 -5.6500 C.ar 1 LIG1 -0.0585 32 C -0.7457 4.2837 1.4424 C.ar 1 LIG1 -0.0336 33 C -0.1367 1.9169 1.5815 C.ar 1 LIG1 -0.0336 34 C 1.4125 5.2341 -6.7923 C.ar 1 LIG1 -0.0615 35 C -0.8909 4.4376 -6.8753 C.ar 1 LIG1 -0.0615 36 C 0.3783 4.6169 2.2215 C.ar 1 LIG1 -0.0392 37 C 0.9796 2.2548 2.3719 C.ar 1 LIG1 -0.0392 38 C 0.3940 4.5144 -7.4463 C.ar 1 LIG1 -0.0617 39 C 1.2420 3.6046 2.6854 C.ar 1 LIG1 0.0247 40 H 0.3212 3.7892 -3.2098 H 1 LIG1 0.0634 41 H 1.3843 5.8989 -2.6718 H 1 LIG1 0.0529 42 H -1.9371 4.7389 -1.4153 H 1 LIG1 0.0470 43 H -2.0376 4.0884 -3.0177 H 1 LIG1 0.0470 44 H -0.4091 1.7692 -2.8921 H 1 LIG1 0.0446 45 H -0.6259 0.9084 -1.3977 H 1 LIG1 0.0446 46 H -1.4882 6.4944 -3.4735 H 1 LIG1 0.0332 47 H -0.1035 7.5150 -3.7374 H 1 LIG1 0.0332 48 H -3.0048 0.3600 -2.1334 H 1 LIG1 0.0308 49 H -0.7568 6.2126 -0.6585 H 1 LIG1 0.1524 50 H 1.3257 9.6979 0.6113 H 1 LIG1 0.0758 51 H -3.5870 0.6471 -4.5455 H 1 LIG1 0.0233 52 H -3.3968 2.1959 -3.7442 H 1 LIG1 0.0233 53 H -2.1175 1.5875 -4.7920 H 1 LIG1 0.0233 54 H -2.3425 -1.3963 -3.7411 H 1 LIG1 0.0233 55 H -0.7957 -0.5960 -4.0087 H 1 LIG1 0.0233 56 H -1.1767 -1.2809 -2.4304 H 1 LIG1 0.0233 57 H 0.2412 10.4775 2.5435 H 1 LIG1 0.0324 58 H -1.0871 9.5355 1.8612 H 1 LIG1 0.0324 59 H 2.9069 8.8925 2.1505 H 1 LIG1 0.0597 60 H 2.2833 7.2798 1.8267 H 1 LIG1 0.0597 61 H -0.4707 7.5982 3.2440 H 1 LIG1 0.0561 62 H -0.2808 8.9550 4.3609 H 1 LIG1 0.0561 63 H 1.9338 6.4231 -5.0689 H 1 LIG1 0.0620 64 H -2.1467 5.0137 -5.2219 H 1 LIG1 0.0620 65 H -1.4033 5.0632 1.0881 H 1 LIG1 0.0638 66 H -0.3273 0.8838 1.3317 H 1 LIG1 0.0638 67 H 2.3976 5.2949 -7.2309 H 1 LIG1 0.0618 68 H -1.6729 3.8872 -7.3774 H 1 LIG1 0.0618 69 H 0.5756 5.6508 2.4594 H 1 LIG1 0.0636 70 H 1.6390 1.4754 2.7248 H 1 LIG1 0.0636 71 H 0.5978 4.0230 -8.3864 H 1 LIG1 0.0618 72 H 2.9621 1.6263 -0.6625 H 1 LIG1 0.2220 73 H 3.3190 3.4303 -3.2051 H 1 LIG1 0.2220 74 H 3.0572 3.2484 3.6732 H 1 LIG1 0.1423 75 H 2.6258 4.9064 3.5720 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.4036 1.7900 -0.6755 S.O2 1 LIG1 0.0609 2 P -3.5748 5.4290 -0.9545 P.3 1 LIG1 0.4727 3 O -2.0589 4.8484 -1.0221 O.3 1 LIG1 -0.2803 4 O 0.5587 7.9696 0.5204 O.3 1 LIG1 -0.4447 5 O 0.4820 9.0759 3.6412 O.3 1 LIG1 -0.3760 6 O -2.8038 2.2092 -0.5032 O.2 1 LIG1 -0.1528 7 O -1.0424 0.3690 -0.5555 O.2 1 LIG1 -0.1528 8 O -4.1757 4.6605 0.3383 O.3 1 LIG1 -0.3026 9 O -3.3365 6.9280 -0.3863 O.3 1 LIG1 -0.3026 10 O 2.1093 6.3809 -0.0310 O.2 1 LIG1 -0.2265 11 O -4.3773 5.3246 -2.2048 O.2 1 LIG1 -0.2275 12 N -0.8502 2.3536 -2.2312 N.3 1 LIG1 -0.1738 13 N 0.0104 6.5186 -1.0481 N.am 1 LIG1 -0.2754 14 N 2.0474 4.7205 3.2647 N.pl3 1 LIG1 -0.3580 15 C -1.3156 4.8646 -2.2276 C.3 1 LIG1 0.1030 16 C 0.1201 5.3837 -1.9625 C.3 1 LIG1 0.0582 17 C -1.4781 3.4984 -2.9335 C.3 1 LIG1 0.0491 18 C 0.1187 1.5471 -2.9963 C.3 1 LIG1 0.0229 19 C 0.8643 5.8641 -3.2355 C.3 1 LIG1 -0.0066 20 C -0.5421 0.3911 -3.7810 C.3 1 LIG1 -0.0323 21 C 1.5796 4.7707 -4.0071 C.ar 1 LIG1 -0.0455 22 C 1.3807 8.5975 1.4977 C.3 1 LIG1 0.1299 23 C -0.3773 2.6875 0.4903 C.ar 1 LIG1 0.1056 24 C -1.4007 0.8787 -4.9599 C.3 1 LIG1 -0.0615 25 C 0.5327 -0.5838 -4.2853 C.3 1 LIG1 -0.0615 26 C 0.9712 10.0553 1.6221 C.3 1 LIG1 0.0101 27 C 1.0037 6.9058 -0.1670 C.2 1 LIG1 0.4009 28 C 1.0839 8.0242 2.8930 C.3 1 LIG1 0.0848 29 C -0.0687 10.0146 2.7330 C.3 1 LIG1 0.0513 30 C 1.1726 4.4350 -5.3163 C.ar 1 LIG1 -0.0585 31 C 2.6856 4.1108 -3.4294 C.ar 1 LIG1 -0.0585 32 C -0.9726 3.4826 1.4910 C.ar 1 LIG1 -0.0336 33 C 1.0255 2.5745 0.4131 C.ar 1 LIG1 -0.0336 34 C 1.8549 3.4332 -6.0342 C.ar 1 LIG1 -0.0615 35 C 3.3686 3.1108 -4.1488 C.ar 1 LIG1 -0.0615 36 C -0.1598 4.1680 2.4148 C.ar 1 LIG1 -0.0392 37 C 1.8349 3.2614 1.3381 C.ar 1 LIG1 -0.0392 38 C 2.9518 2.7701 -5.4503 C.ar 1 LIG1 -0.0617 39 C 1.2436 4.0545 2.3420 C.ar 1 LIG1 0.0247 40 H -1.7893 5.6024 -2.8779 H 1 LIG1 0.0634 41 H 0.7001 4.6108 -1.4593 H 1 LIG1 0.0529 42 H -2.5393 3.2813 -3.0568 H 1 LIG1 0.0470 43 H -1.0820 3.5753 -3.9445 H 1 LIG1 0.0470 44 H 0.6796 2.1798 -3.6763 H 1 LIG1 0.0446 45 H 0.8523 1.1391 -2.3026 H 1 LIG1 0.0446 46 H 0.1843 6.4068 -3.8934 H 1 LIG1 0.0332 47 H 1.6387 6.5842 -2.9666 H 1 LIG1 0.0332 48 H -1.1906 -0.1681 -3.1065 H 1 LIG1 0.0308 49 H -0.8502 7.0465 -1.0199 H 1 LIG1 0.1524 50 H 2.4377 8.5213 1.2376 H 1 LIG1 0.0758 51 H -1.7898 0.0382 -5.5350 H 1 LIG1 0.0233 52 H -2.2612 1.4525 -4.6186 H 1 LIG1 0.0233 53 H -0.8232 1.5066 -5.6393 H 1 LIG1 0.0233 54 H 0.0852 -1.4270 -4.8123 H 1 LIG1 0.0233 55 H 1.2239 -0.0911 -4.9702 H 1 LIG1 0.0233 56 H 1.1161 -0.9893 -3.4582 H 1 LIG1 0.0233 57 H 1.8261 10.6502 1.9459 H 1 LIG1 0.0324 58 H 0.5940 10.4851 0.6935 H 1 LIG1 0.0324 59 H 1.9942 7.6942 3.3933 H 1 LIG1 0.0597 60 H 0.4012 7.1752 2.8432 H 1 LIG1 0.0597 61 H -1.0266 9.6483 2.3601 H 1 LIG1 0.0561 62 H -0.2263 10.9859 3.2022 H 1 LIG1 0.0561 63 H 0.3344 4.9404 -5.7732 H 1 LIG1 0.0620 64 H 3.0116 4.3703 -2.4323 H 1 LIG1 0.0620 65 H -2.0461 3.5679 1.5594 H 1 LIG1 0.0638 66 H 1.4867 1.9610 -0.3443 H 1 LIG1 0.0638 67 H 1.5371 3.1740 -7.0334 H 1 LIG1 0.0618 68 H 4.2119 2.6051 -3.7019 H 1 LIG1 0.0618 69 H -0.6185 4.7755 3.1813 H 1 LIG1 0.0636 70 H 2.9097 3.1727 1.2759 H 1 LIG1 0.0636 71 H 3.4744 2.0020 -6.0012 H 1 LIG1 0.0618 72 H -3.9184 3.7504 0.3731 H 1 LIG1 0.2220 73 H -3.7140 7.0665 0.4685 H 1 LIG1 0.2220 74 H 3.0498 4.5971 3.2701 H 1 LIG1 0.1423 75 H 1.6469 5.2148 4.0490 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.1069 2.9301 -0.6198 S.O2 1 LIG1 0.0609 2 P 1.7292 4.3814 1.0614 P.3 1 LIG1 0.4727 3 O 0.4953 4.6984 0.0432 O.3 1 LIG1 -0.2803 4 O 0.4163 8.6968 0.3500 O.3 1 LIG1 -0.4447 5 O 1.0634 11.9051 0.9221 O.3 1 LIG1 -0.3760 6 O -2.2200 4.2934 -0.0792 O.2 1 LIG1 -0.1528 7 O -3.3268 2.1908 -0.9797 O.2 1 LIG1 -0.1528 8 O 2.2326 2.9173 0.5835 O.3 1 LIG1 -0.3026 9 O 2.9156 5.3520 0.5319 O.3 1 LIG1 -0.3026 10 O 2.0466 7.6185 -0.8311 O.2 1 LIG1 -0.2265 11 O 1.4074 4.5017 2.5100 O.2 1 LIG1 -0.2275 12 N -1.0867 2.9901 -2.0363 N.3 1 LIG1 -0.1738 13 N -0.2214 7.0679 -1.0027 N.am 1 LIG1 -0.2754 14 N 1.0269 -0.3473 3.3114 N.pl3 1 LIG1 -0.3580 15 C 0.6389 4.7582 -1.3720 C.3 1 LIG1 0.1030 16 C -0.1539 5.9631 -1.9644 C.3 1 LIG1 0.0582 17 C 0.3465 3.3698 -1.9893 C.3 1 LIG1 0.0491 18 C -1.6169 2.5405 -3.3388 C.3 1 LIG1 0.0229 19 C 0.3881 6.4922 -3.3187 C.3 1 LIG1 -0.0066 20 C -1.5620 1.0115 -3.5367 C.3 1 LIG1 -0.0323 21 C -0.0045 5.6696 -4.5326 C.ar 1 LIG1 -0.0455 22 C 1.3296 9.5495 1.0322 C.3 1 LIG1 0.1299 23 C -1.1973 1.9209 0.5509 C.ar 1 LIG1 0.1056 24 C -2.4304 0.6027 -4.7359 C.3 1 LIG1 -0.0615 25 C -0.1258 0.4963 -3.7336 C.3 1 LIG1 -0.0615 26 C 0.6560 10.0971 2.2791 C.3 1 LIG1 0.0101 27 C 0.8649 7.7850 -0.5265 C.2 1 LIG1 0.4009 28 C 1.6225 10.8114 0.2013 C.3 1 LIG1 0.0848 29 C 0.0559 11.4059 1.7854 C.3 1 LIG1 0.0513 30 C -1.3332 5.7046 -5.0070 C.ar 1 LIG1 -0.0585 31 C 0.9602 4.9000 -5.2175 C.ar 1 LIG1 -0.0585 32 C -1.0940 2.3489 1.8897 C.ar 1 LIG1 -0.0336 33 C -0.5733 0.7272 0.1372 C.ar 1 LIG1 -0.0336 34 C -1.6977 4.9653 -6.1495 C.ar 1 LIG1 -0.0615 35 C 0.5940 4.1568 -6.3568 C.ar 1 LIG1 -0.0615 36 C -0.3523 1.5871 2.8132 C.ar 1 LIG1 -0.0392 37 C 0.1685 -0.0323 1.0624 C.ar 1 LIG1 -0.0392 38 C -0.7347 4.1890 -6.8228 C.ar 1 LIG1 -0.0617 39 C 0.2831 0.3988 2.3997 C.ar 1 LIG1 0.0247 40 H 1.6932 4.9529 -1.5685 H 1 LIG1 0.0634 41 H -1.1962 5.6766 -2.0998 H 1 LIG1 0.0529 42 H 0.7642 3.3412 -2.9936 H 1 LIG1 0.0470 43 H 0.8896 2.5987 -1.4478 H 1 LIG1 0.0470 44 H -2.6475 2.8881 -3.4183 H 1 LIG1 0.0446 45 H -1.0859 3.0301 -4.1509 H 1 LIG1 0.0446 46 H 0.0046 7.4983 -3.4961 H 1 LIG1 0.0332 47 H 1.4732 6.5966 -3.2836 H 1 LIG1 0.0332 48 H -1.9904 0.5270 -2.6601 H 1 LIG1 0.0308 49 H -1.1231 7.3226 -0.6262 H 1 LIG1 0.1524 50 H 2.2407 9.0111 1.2985 H 1 LIG1 0.0758 51 H -2.4269 -0.4787 -4.8751 H 1 LIG1 0.0233 52 H -3.4671 0.9097 -4.5942 H 1 LIG1 0.0233 53 H -2.0715 1.0592 -5.6592 H 1 LIG1 0.0233 54 H -0.1153 -0.5827 -3.8892 H 1 LIG1 0.0233 55 H 0.3447 0.9610 -4.6008 H 1 LIG1 0.0233 56 H 0.5025 0.7008 -2.8684 H 1 LIG1 0.0233 57 H -0.0816 9.4201 2.7117 H 1 LIG1 0.0324 58 H 1.4083 10.3063 3.0405 H 1 LIG1 0.0324 59 H 1.1709 10.7579 -0.7903 H 1 LIG1 0.0597 60 H 2.6936 10.9669 0.0714 H 1 LIG1 0.0597 61 H -0.1646 12.1029 2.5941 H 1 LIG1 0.0561 62 H -0.8599 11.2285 1.2192 H 1 LIG1 0.0561 63 H -2.0763 6.2990 -4.4957 H 1 LIG1 0.0620 64 H 1.9826 4.8736 -4.8699 H 1 LIG1 0.0620 65 H -1.5673 3.2652 2.2104 H 1 LIG1 0.0638 66 H -0.6530 0.3913 -0.8826 H 1 LIG1 0.0638 67 H -2.7162 4.9924 -6.5077 H 1 LIG1 0.0618 68 H 1.3334 3.5641 -6.8749 H 1 LIG1 0.0618 69 H -0.2665 1.9254 3.8357 H 1 LIG1 0.0636 70 H 0.6509 -0.9434 0.7396 H 1 LIG1 0.0636 71 H -1.0146 3.6199 -7.6971 H 1 LIG1 0.0618 72 H 2.2687 2.2891 1.2885 H 1 LIG1 0.2220 73 H 2.6061 6.1090 0.0531 H 1 LIG1 0.2220 74 H 1.3931 -1.2556 3.0643 H 1 LIG1 0.1423 75 H 1.0301 -0.1127 4.2938 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.8241 2.3641 -0.2069 S.O2 1 LIG1 0.0609 2 P -3.6551 5.1397 -2.7931 P.3 1 LIG1 0.4727 3 O -2.3259 5.3869 -1.8958 O.3 1 LIG1 -0.2803 4 O 0.0865 8.4356 0.3338 O.3 1 LIG1 -0.4447 5 O 1.7342 10.7612 2.0459 O.3 1 LIG1 -0.3760 6 O -2.5034 3.5364 0.3663 O.2 1 LIG1 -0.1528 7 O -2.6102 1.2273 -0.7108 O.2 1 LIG1 -0.1528 8 O -3.7002 3.5231 -2.9060 O.3 1 LIG1 -0.3026 9 O -4.8426 5.4471 -1.7345 O.3 1 LIG1 -0.3026 10 O 1.4051 6.7060 -0.3550 O.2 1 LIG1 -0.2265 11 O -3.7152 5.8868 -4.0802 O.2 1 LIG1 -0.2275 12 N -0.8142 2.9183 -1.5083 N.3 1 LIG1 -0.1738 13 N -0.4307 7.4851 -1.5919 N.am 1 LIG1 -0.2754 14 N 2.1393 0.3642 3.8299 N.pl3 1 LIG1 -0.3580 15 C -1.0353 5.1973 -2.4470 C.3 1 LIG1 0.1030 16 C -0.4187 6.5874 -2.7514 C.3 1 LIG1 0.0582 17 C -0.2447 4.2754 -1.5012 C.3 1 LIG1 0.0491 18 C -0.4080 2.0259 -2.6112 C.3 1 LIG1 0.0229 19 C 0.9465 6.5593 -3.4863 C.3 1 LIG1 -0.0066 20 C 0.6194 0.9579 -2.1825 C.3 1 LIG1 -0.0323 21 C 0.9622 5.6557 -4.7085 C.ar 1 LIG1 -0.0455 22 C 0.8062 8.6349 1.5460 C.3 1 LIG1 0.1299 23 C -0.6472 1.7625 1.0040 C.ar 1 LIG1 0.1056 24 C 0.8903 -0.0138 -3.3402 C.3 1 LIG1 -0.0615 25 C 1.9393 1.5677 -1.6815 C.3 1 LIG1 -0.0615 26 C -0.0661 9.4147 2.5155 C.3 1 LIG1 0.0101 27 C 0.4505 7.4660 -0.5211 C.2 1 LIG1 0.4009 28 C 2.0097 9.5673 1.3200 C.3 1 LIG1 0.0848 29 C 0.3329 10.8569 2.2366 C.3 1 LIG1 0.0513 30 C 0.1745 5.9719 -5.8357 C.ar 1 LIG1 -0.0585 31 C 1.7538 4.4871 -4.7173 C.ar 1 LIG1 -0.0585 32 C 0.1643 2.6800 1.7014 C.ar 1 LIG1 -0.0336 33 C -0.5425 0.3799 1.2602 C.ar 1 LIG1 -0.0336 34 C 0.1704 5.1206 -6.9577 C.ar 1 LIG1 -0.0615 35 C 1.7480 3.6354 -5.8387 C.ar 1 LIG1 -0.0615 36 C 1.0974 2.2100 2.6458 C.ar 1 LIG1 -0.0392 37 C 0.3923 -0.0860 2.2051 C.ar 1 LIG1 -0.0392 38 C 0.9555 3.9514 -6.9588 C.ar 1 LIG1 -0.0617 39 C 1.2139 0.8275 2.8967 C.ar 1 LIG1 0.0247 40 H -1.1488 4.6782 -3.3997 H 1 LIG1 0.0634 41 H -1.1134 7.0613 -3.4458 H 1 LIG1 0.0529 42 H 0.8026 4.2271 -1.7969 H 1 LIG1 0.0470 43 H -0.2646 4.6714 -0.4886 H 1 LIG1 0.0470 44 H -1.3023 1.5404 -3.0031 H 1 LIG1 0.0446 45 H -0.0068 2.6132 -3.4371 H 1 LIG1 0.0446 46 H 1.2151 7.5681 -3.8020 H 1 LIG1 0.0332 47 H 1.7428 6.2350 -2.8178 H 1 LIG1 0.0332 48 H 0.1889 0.3689 -1.3749 H 1 LIG1 0.0308 49 H -1.1588 8.1830 -1.5447 H 1 LIG1 0.1524 50 H 1.1016 7.6804 1.9847 H 1 LIG1 0.0758 51 H 1.5809 -0.8022 -3.0395 H 1 LIG1 0.0233 52 H -0.0296 -0.4949 -3.6739 H 1 LIG1 0.0233 53 H 1.3259 0.5019 -4.1969 H 1 LIG1 0.0233 54 H 2.6475 0.7886 -1.3986 H 1 LIG1 0.0233 55 H 2.4098 2.1810 -2.4501 H 1 LIG1 0.0233 56 H 1.7846 2.1931 -0.8027 H 1 LIG1 0.0233 57 H -1.1337 9.2305 2.3900 H 1 LIG1 0.0324 58 H 0.2021 9.1552 3.5403 H 1 LIG1 0.0324 59 H 2.1457 9.8052 0.2641 H 1 LIG1 0.0597 60 H 2.9363 9.1224 1.6830 H 1 LIG1 0.0597 61 H 0.0819 11.5321 3.0549 H 1 LIG1 0.0561 62 H -0.1390 11.2250 1.3241 H 1 LIG1 0.0561 63 H -0.4348 6.8639 -5.8405 H 1 LIG1 0.0620 64 H 2.3618 4.2336 -3.8614 H 1 LIG1 0.0620 65 H 0.0761 3.7400 1.5196 H 1 LIG1 0.0638 66 H -1.1665 -0.3261 0.7327 H 1 LIG1 0.0638 67 H -0.4373 5.3636 -7.8169 H 1 LIG1 0.0618 68 H 2.3504 2.7388 -5.8384 H 1 LIG1 0.0618 69 H 1.7209 2.9150 3.1761 H 1 LIG1 0.0636 70 H 0.4754 -1.1463 2.3953 H 1 LIG1 0.0636 71 H 0.9504 3.2981 -7.8189 H 1 LIG1 0.0618 72 H -3.0683 3.0892 -2.3529 H 1 LIG1 0.2220 73 H -4.5303 5.5835 -0.8535 H 1 LIG1 0.2220 74 H 2.2152 -0.6174 4.0555 H 1 LIG1 0.1423 75 H 2.7122 1.0003 4.3657 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.5130 2.5719 0.2030 S.O2 1 LIG1 0.0609 2 P 2.2809 3.6133 -1.1155 P.3 1 LIG1 0.4727 3 O 0.8012 4.2588 -0.8805 O.3 1 LIG1 -0.2803 4 O 0.0626 8.3695 0.4051 O.3 1 LIG1 -0.4447 5 O 0.9210 11.2105 1.8996 O.3 1 LIG1 -0.3760 6 O -3.0949 3.6915 0.9603 O.2 1 LIG1 -0.1528 7 O -3.3030 1.3511 -0.0215 O.2 1 LIG1 -0.1528 8 O 2.6708 4.0588 -2.6246 O.3 1 LIG1 -0.3026 9 O 3.2167 4.5842 -0.2180 O.3 1 LIG1 -0.3026 10 O 1.8191 6.9617 0.0166 O.2 1 LIG1 -0.2265 11 O 2.4129 2.1584 -0.8310 O.2 1 LIG1 -0.2275 12 N -1.9916 3.1820 -1.3413 N.3 1 LIG1 -0.1738 13 N -0.0319 7.1080 -1.4063 N.am 1 LIG1 -0.2754 14 N 2.6337 1.0119 2.8510 N.pl3 1 LIG1 -0.3580 15 C -0.0508 4.6695 -1.9396 C.3 1 LIG1 0.1030 16 C 0.3541 6.1034 -2.3958 C.3 1 LIG1 0.0582 17 C -1.5134 4.5729 -1.4515 C.3 1 LIG1 0.0491 18 C -2.3914 2.5180 -2.5998 C.3 1 LIG1 0.0229 19 C -0.2284 6.5071 -3.7692 C.3 1 LIG1 -0.0066 20 C -1.7540 1.1254 -2.8054 C.3 1 LIG1 -0.0323 21 C 0.0906 5.5233 -4.8830 C.ar 1 LIG1 -0.0455 22 C 0.6021 8.8752 1.6217 C.3 1 LIG1 0.1299 23 C -0.9704 2.1049 0.9796 C.ar 1 LIG1 0.1056 24 C -2.3686 0.4353 -4.0319 C.3 1 LIG1 -0.0615 25 C -0.2286 1.1920 -2.9482 C.3 1 LIG1 -0.0615 26 C -0.5176 9.5019 2.4354 C.3 1 LIG1 0.0101 27 C 0.7257 7.4355 -0.2950 C.2 1 LIG1 0.4009 28 C 1.5495 10.0571 1.3492 C.3 1 LIG1 0.0848 29 C -0.4705 10.9594 1.9989 C.3 1 LIG1 0.0513 30 C 1.4206 5.3581 -5.3241 C.ar 1 LIG1 -0.0585 31 C -0.9384 4.7567 -5.4704 C.ar 1 LIG1 -0.0585 32 C -0.2719 3.0497 1.7580 C.ar 1 LIG1 -0.0336 33 C -0.4749 0.7945 0.8290 C.ar 1 LIG1 -0.0336 34 C 1.7210 4.4232 -6.3336 C.ar 1 LIG1 -0.0615 35 C -0.6374 3.8204 -6.4782 C.ar 1 LIG1 -0.0615 36 C 0.9353 2.6821 2.3832 C.ar 1 LIG1 -0.0392 37 C 0.7310 0.4299 1.4590 C.ar 1 LIG1 -0.0392 38 C 0.6926 3.6523 -6.9090 C.ar 1 LIG1 -0.0617 39 C 1.4373 1.3728 2.2347 C.ar 1 LIG1 0.0247 40 H 0.0947 3.9769 -2.7661 H 1 LIG1 0.0634 41 H 1.4374 6.1489 -2.5021 H 1 LIG1 0.0529 42 H -1.6021 5.0735 -0.4878 H 1 LIG1 0.0470 43 H -2.1806 5.1088 -2.1265 H 1 LIG1 0.0470 44 H -3.4787 2.4318 -2.6006 H 1 LIG1 0.0446 45 H -2.1434 3.1523 -3.4499 H 1 LIG1 0.0446 46 H -1.3099 6.6289 -3.6991 H 1 LIG1 0.0332 47 H 0.1620 7.4832 -4.0603 H 1 LIG1 0.0332 48 H -1.9761 0.4948 -1.9468 H 1 LIG1 0.0308 49 H -0.9087 7.5969 -1.5138 H 1 LIG1 0.1524 50 H 1.0875 8.0816 2.1921 H 1 LIG1 0.0758 51 H -1.9549 -0.5640 -4.1703 H 1 LIG1 0.0233 52 H -3.4485 0.3296 -3.9239 H 1 LIG1 0.0233 53 H -2.1787 1.0035 -4.9433 H 1 LIG1 0.0233 54 H 0.1985 0.1995 -3.0931 H 1 LIG1 0.0233 55 H 0.0697 1.8110 -3.7950 H 1 LIG1 0.0233 56 H 0.2194 1.6067 -2.0487 H 1 LIG1 0.0233 57 H -1.4900 9.0347 2.2753 H 1 LIG1 0.0324 58 H -0.2818 9.4329 3.4979 H 1 LIG1 0.0324 59 H 1.7157 10.2058 0.2814 H 1 LIG1 0.0597 60 H 2.5215 9.9093 1.8200 H 1 LIG1 0.0597 61 H -0.9522 11.6307 2.7101 H 1 LIG1 0.0561 62 H -0.9395 11.0917 1.0226 H 1 LIG1 0.0561 63 H 2.2158 5.9405 -4.8819 H 1 LIG1 0.0620 64 H -1.9613 4.8764 -5.1447 H 1 LIG1 0.0620 65 H -0.6519 4.0542 1.8708 H 1 LIG1 0.0638 66 H -1.0117 0.0696 0.2357 H 1 LIG1 0.0638 67 H 2.7411 4.2958 -6.6649 H 1 LIG1 0.0618 68 H -1.4269 3.2304 -6.9200 H 1 LIG1 0.0618 69 H 1.4735 3.4092 2.9736 H 1 LIG1 0.0636 70 H 1.1126 -0.5737 1.3406 H 1 LIG1 0.0636 71 H 0.9235 2.9339 -7.6818 H 1 LIG1 0.0618 72 H 3.0401 3.3551 -3.1356 H 1 LIG1 0.2220 73 H 2.7954 5.4038 0.0044 H 1 LIG1 0.2220 74 H 3.0878 0.1455 2.6001 H 1 LIG1 0.1423 75 H 3.2297 1.7226 3.2504 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE FOSAMPRENAVIR 75 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.4194 1.5722 -0.2665 S.O2 1 LIG1 0.0609 2 P -2.9132 6.2394 -3.0080 P.3 1 LIG1 0.4727 3 O -1.4704 5.6766 -3.5250 O.3 1 LIG1 -0.2803 4 O 0.0135 7.0304 0.9217 O.3 1 LIG1 -0.4447 5 O 0.4445 9.8107 2.6816 O.3 1 LIG1 -0.3760 6 O -2.8551 1.8489 -0.1004 O.2 1 LIG1 -0.1528 7 O -0.9252 0.1863 -0.2795 O.2 1 LIG1 -0.1528 8 O -2.5897 6.8150 -1.5282 O.3 1 LIG1 -0.3026 9 O -3.0697 7.6009 -3.8727 O.3 1 LIG1 -0.3026 10 O 1.8942 5.8692 0.3372 O.2 1 LIG1 -0.2265 11 O -4.0609 5.2949 -3.0928 O.2 1 LIG1 -0.2275 12 N -0.8974 2.3466 -1.7271 N.3 1 LIG1 -0.1738 13 N 0.0001 5.9893 -1.0241 N.am 1 LIG1 -0.2754 14 N 1.6097 4.4792 4.0139 N.pl3 1 LIG1 -0.3580 15 C -0.7240 4.6007 -2.9508 C.3 1 LIG1 0.1030 16 C 0.4690 5.1798 -2.1414 C.3 1 LIG1 0.0582 17 C -1.5888 3.5850 -2.1600 C.3 1 LIG1 0.0491 18 C 0.2067 1.7536 -2.5180 C.3 1 LIG1 0.0229 19 C 1.4560 5.9797 -3.0217 C.3 1 LIG1 -0.0066 20 C -0.2937 0.7188 -3.5483 C.3 1 LIG1 -0.0323 21 C 2.0883 5.1343 -4.1141 C.ar 1 LIG1 -0.0455 22 C 0.5550 7.5023 2.1500 C.3 1 LIG1 0.1299 23 C -0.5143 2.4697 0.9903 C.ar 1 LIG1 0.1056 24 C -0.9850 1.3692 -4.7580 C.3 1 LIG1 -0.0615 25 C 0.8713 -0.1613 -4.0263 C.3 1 LIG1 -0.0615 26 C -0.5840 7.8014 3.1095 C.3 1 LIG1 0.0101 27 C 0.7484 6.2575 0.1071 C.2 1 LIG1 0.4009 28 C 1.2272 8.8712 1.9516 C.3 1 LIG1 0.0848 29 C -0.8575 9.2761 2.8503 C.3 1 LIG1 0.0513 30 C 1.6617 5.2628 -5.4530 C.ar 1 LIG1 -0.0585 31 C 3.0903 4.1963 -3.7875 C.ar 1 LIG1 -0.0585 32 C -1.1942 3.3528 1.8536 C.ar 1 LIG1 -0.0336 33 C 0.8740 2.2690 1.1210 C.ar 1 LIG1 -0.0336 34 C 2.2270 4.4517 -6.4560 C.ar 1 LIG1 -0.0615 35 C 3.6545 3.3849 -4.7909 C.ar 1 LIG1 -0.0615 36 C -0.4803 4.0255 2.8645 C.ar 1 LIG1 -0.0392 37 C 1.5846 2.9478 2.1301 C.ar 1 LIG1 -0.0392 38 C 3.2221 3.5116 -6.1250 C.ar 1 LIG1 -0.0617 39 C 0.9075 3.8207 3.0064 C.ar 1 LIG1 0.0247 40 H -0.3476 4.0816 -3.8288 H 1 LIG1 0.0634 41 H 1.0233 4.3470 -1.7076 H 1 LIG1 0.0529 42 H -2.0029 4.0722 -1.2771 H 1 LIG1 0.0470 43 H -2.4442 3.2825 -2.7619 H 1 LIG1 0.0470 44 H 0.8280 2.5017 -3.0014 H 1 LIG1 0.0446 45 H 0.8818 1.2584 -1.8205 H 1 LIG1 0.0446 46 H 0.9511 6.8372 -3.4685 H 1 LIG1 0.0332 47 H 2.2619 6.3899 -2.4119 H 1 LIG1 0.0332 48 H -1.0145 0.0625 -3.0589 H 1 LIG1 0.0308 49 H -0.9250 6.3982 -1.0672 H 1 LIG1 0.1524 50 H 1.2383 6.7740 2.5871 H 1 LIG1 0.0758 51 H -1.2922 0.6155 -5.4835 H 1 LIG1 0.0233 52 H -1.8823 1.9121 -4.4674 H 1 LIG1 0.0233 53 H -0.3196 2.0663 -5.2684 H 1 LIG1 0.0233 54 H 0.5295 -0.9192 -4.7318 H 1 LIG1 0.0233 55 H 1.6394 0.4335 -4.5221 H 1 LIG1 0.0233 56 H 1.3405 -0.6824 -3.1912 H 1 LIG1 0.0233 57 H -1.4594 7.1683 2.9607 H 1 LIG1 0.0324 58 H -0.2423 7.6683 4.1365 H 1 LIG1 0.0324 59 H 1.2579 9.1582 0.8995 H 1 LIG1 0.0597 60 H 2.2502 8.8744 2.3279 H 1 LIG1 0.0597 61 H -1.3893 9.7591 3.6702 H 1 LIG1 0.0561 62 H -1.4333 9.4125 1.9334 H 1 LIG1 0.0561 63 H 0.8914 5.9744 -5.7127 H 1 LIG1 0.0620 64 H 3.4206 4.0899 -2.7644 H 1 LIG1 0.0620 65 H -2.2577 3.5105 1.7542 H 1 LIG1 0.0638 66 H 1.3928 1.5912 0.4601 H 1 LIG1 0.0638 67 H 1.8948 4.5484 -7.4792 H 1 LIG1 0.0618 68 H 4.4174 2.6639 -4.5366 H 1 LIG1 0.0618 69 H -1.0030 4.6959 3.5308 H 1 LIG1 0.0636 70 H 2.6485 2.7906 2.2316 H 1 LIG1 0.0636 71 H 3.6538 2.8884 -6.8943 H 1 LIG1 0.0618 72 H -3.2810 6.6456 -0.9058 H 1 LIG1 0.2220 73 H -2.9366 8.3866 -3.3659 H 1 LIG1 0.2220 74 H 2.5821 4.2707 4.1904 H 1 LIG1 0.1423 75 H 1.1268 5.0111 4.7236 H 1 LIG1 0.1423 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 27 1 11 4 22 1 12 5 28 1 13 5 29 1 14 8 72 1 15 9 73 1 16 10 27 2 17 12 17 1 18 12 18 1 19 13 27 am 20 13 49 1 21 13 16 1 22 14 39 1 23 14 74 1 24 14 75 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 18 45 1 35 19 21 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 25 1 40 20 48 1 41 21 30 ar 42 21 31 ar 43 22 26 1 44 22 28 1 45 22 50 1 46 23 32 ar 47 23 33 ar 48 24 51 1 49 24 52 1 50 24 53 1 51 25 54 1 52 25 55 1 53 25 56 1 54 26 29 1 55 26 57 1 56 26 58 1 57 28 59 1 58 28 60 1 59 29 61 1 60 29 62 1 61 30 34 ar 62 30 63 1 63 31 35 ar 64 31 64 1 65 32 36 ar 66 32 65 1 67 33 37 ar 68 33 66 1 69 34 38 ar 70 34 67 1 71 35 38 ar 72 35 68 1 73 36 39 ar 74 36 69 1 75 37 39 ar 76 37 70 1 77 38 71 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.6469 -6.2444 0.0537 F 1 LIG1 -0.2055 2 F 4.4721 -1.4235 5.2213 F 1 LIG1 -0.1659 3 F 4.2979 -3.5837 5.1884 F 1 LIG1 -0.1659 4 F 4.4651 -2.4892 3.3332 F 1 LIG1 -0.1659 5 F -0.8067 -2.6460 7.5013 F 1 LIG1 -0.1659 6 F -1.8751 -3.7327 5.9601 F 1 LIG1 -0.1659 7 F -0.1205 -4.6034 6.8718 F 1 LIG1 -0.1659 8 O -0.4994 0.8263 -0.3568 O.3 1 LIG1 -0.3481 9 O 0.6232 -0.5215 1.1714 O.3 1 LIG1 -0.3418 10 O 7.0457 1.8649 -2.2105 O.2 1 LIG1 -0.2432 11 N 2.0240 0.0171 -1.4286 N.3 1 LIG1 -0.2818 12 N 4.1564 1.2937 -3.8400 N.ar 1 LIG1 -0.2819 13 N 5.1260 0.5303 -1.9802 N.ar 1 LIG1 -0.1764 14 N 5.3442 1.9240 -3.7102 N.ar 1 LIG1 -0.2483 15 C 0.9309 -0.9370 -1.1707 C.3 1 LIG1 0.0875 16 C -0.0402 -0.4577 -0.0561 C.3 1 LIG1 0.1793 17 C 1.4666 1.3566 -1.6364 C.3 1 LIG1 0.0236 18 C 0.5392 1.7885 -0.4955 C.3 1 LIG1 0.0635 19 C 1.4134 -2.3532 -0.8515 C.ar 1 LIG1 -0.0253 20 C 2.8729 -0.4042 -2.5567 C.3 1 LIG1 0.0592 21 C -0.1902 -0.5167 2.3416 C.3 1 LIG1 0.0839 22 C 4.0984 0.4733 -2.7558 C.ar 1 LIG1 0.1411 23 C 0.7395 -3.4621 -1.4065 C.ar 1 LIG1 -0.0542 24 C 2.5084 -2.5734 0.0161 C.ar 1 LIG1 -0.0542 25 C 0.4462 -1.3652 3.4312 C.ar 1 LIG1 -0.0180 26 C -0.4022 0.9252 2.8271 C.3 1 LIG1 -0.0344 27 C 1.1569 -4.7728 -1.1032 C.ar 1 LIG1 -0.0261 28 C 2.9241 -3.8835 0.3211 C.ar 1 LIG1 -0.0261 29 C -0.3655 -1.9977 4.3953 C.ar 1 LIG1 -0.0445 30 C 1.8480 -1.5125 3.4996 C.ar 1 LIG1 -0.0445 31 C 2.2486 -4.9839 -0.2393 C.ar 1 LIG1 0.1234 32 C 0.2117 -2.7880 5.4122 C.ar 1 LIG1 0.0557 33 C 2.4384 -2.3045 4.5061 C.ar 1 LIG1 0.0557 34 C 1.6146 -2.9334 5.4641 C.ar 1 LIG1 -0.0385 35 C 5.9448 1.4764 -2.5954 C.ar 1 LIG1 0.3620 36 C 3.9509 -2.4581 4.5633 C.3 1 LIG1 0.4174 37 C -0.6676 -3.4605 6.4562 C.3 1 LIG1 0.4174 38 H 0.3283 -1.0023 -2.0784 H 1 LIG1 0.0563 39 H -0.9067 -1.1205 -0.0348 H 1 LIG1 0.0929 40 H 2.2628 2.0956 -1.7250 H 1 LIG1 0.0449 41 H 0.9108 1.3820 -2.5749 H 1 LIG1 0.0449 42 H 0.0956 2.7593 -0.7164 H 1 LIG1 0.0573 43 H 1.0952 1.8971 0.4367 H 1 LIG1 0.0573 44 H 3.2325 -1.4217 -2.4069 H 1 LIG1 0.0507 45 H 2.2871 -0.4232 -3.4769 H 1 LIG1 0.0507 46 H -1.1617 -0.9647 2.1258 H 1 LIG1 0.0644 47 H -0.1032 -3.3117 -2.0654 H 1 LIG1 0.0622 48 H 3.0303 -1.7351 0.4542 H 1 LIG1 0.0622 49 H -1.0066 0.9478 3.7343 H 1 LIG1 0.0258 50 H 0.5494 1.4091 3.0486 H 1 LIG1 0.0258 51 H -0.9184 1.5286 2.0817 H 1 LIG1 0.0258 52 H 0.6376 -5.6175 -1.5312 H 1 LIG1 0.0646 53 H 3.7599 -4.0434 0.9862 H 1 LIG1 0.0646 54 H 3.5187 1.4739 -4.6023 H 1 LIG1 0.1882 55 H -1.4378 -1.8731 4.3540 H 1 LIG1 0.0627 56 H 2.4781 -1.0168 2.7758 H 1 LIG1 0.0627 57 H 5.6443 2.6036 -4.3947 H 1 LIG1 0.1915 58 H 2.0605 -3.5274 6.2482 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.0065 -5.7368 0.4933 F 1 LIG1 -0.2055 2 F 0.7492 -5.7254 4.3218 F 1 LIG1 -0.1659 3 F 0.7102 -5.2893 2.2001 F 1 LIG1 -0.1659 4 F 2.5322 -5.0022 3.3390 F 1 LIG1 -0.1659 5 F -2.5371 -0.6178 5.5752 F 1 LIG1 -0.1659 6 F -3.1912 -1.4198 3.6707 F 1 LIG1 -0.1659 7 F -2.9697 -2.7261 5.3861 F 1 LIG1 -0.1659 8 O 2.1279 1.7379 1.2736 O.3 1 LIG1 -0.3481 9 O 2.9815 0.0072 2.5145 O.3 1 LIG1 -0.3418 10 O 0.9459 0.0595 -6.2791 O.2 1 LIG1 -0.2432 11 N 2.6414 0.3288 -1.1514 N.3 1 LIG1 -0.2818 12 N 3.4482 1.2780 -4.3861 N.ar 1 LIG1 -0.2819 13 N 1.9350 -0.3507 -4.1879 N.ar 1 LIG1 -0.1764 14 N 2.6954 1.2811 -5.5078 N.ar 1 LIG1 -0.2483 15 C 3.1934 -0.0998 0.1451 C.3 1 LIG1 0.0875 16 C 2.3170 0.3569 1.3401 C.3 1 LIG1 0.1793 17 C 2.3555 1.7658 -1.1146 C.3 1 LIG1 0.0236 18 C 1.4785 2.1542 0.0813 C.3 1 LIG1 0.0635 19 C 3.4081 -1.6097 0.2278 C.ar 1 LIG1 -0.0253 20 C 3.5233 -0.0317 -2.2752 C.3 1 LIG1 0.0592 21 C 2.1922 0.0856 3.6952 C.3 1 LIG1 0.0839 22 C 2.9241 0.2677 -3.6401 C.ar 1 LIG1 0.1411 23 C 4.6399 -2.1218 0.6884 C.ar 1 LIG1 -0.0542 24 C 2.3759 -2.5044 -0.1338 C.ar 1 LIG1 -0.0542 25 C 1.2189 -1.0785 3.8144 C.ar 1 LIG1 -0.0180 26 C 3.1588 0.1217 4.8849 C.3 1 LIG1 -0.0344 27 C 4.8411 -3.5130 0.7782 C.ar 1 LIG1 -0.0261 28 C 2.5795 -3.8949 -0.0479 C.ar 1 LIG1 -0.0261 29 C -0.1127 -0.8485 4.2162 C.ar 1 LIG1 -0.0445 30 C 1.6489 -2.3945 3.5434 C.ar 1 LIG1 -0.0445 31 C 3.8121 -4.3996 0.4078 C.ar 1 LIG1 0.1234 32 C -1.0186 -1.9231 4.3397 C.ar 1 LIG1 0.0557 33 C 0.7538 -3.4788 3.6661 C.ar 1 LIG1 0.0557 34 C -0.5798 -3.2340 4.0556 C.ar 1 LIG1 -0.0385 35 C 1.7780 0.3052 -5.4083 C.ar 1 LIG1 0.3620 36 C 1.2031 -4.9029 3.3759 C.3 1 LIG1 0.4174 37 C -2.4595 -1.6673 4.7562 C.3 1 LIG1 0.4174 38 H 4.1641 0.3814 0.2779 H 1 LIG1 0.0563 39 H 1.3433 -0.1365 1.3041 H 1 LIG1 0.0929 40 H 3.2907 2.3259 -1.0674 H 1 LIG1 0.0449 41 H 1.8476 2.0815 -2.0259 H 1 LIG1 0.0449 42 H 0.4891 1.6998 0.0073 H 1 LIG1 0.0573 43 H 1.3357 3.2344 0.1112 H 1 LIG1 0.0573 44 H 4.4796 0.4844 -2.1782 H 1 LIG1 0.0507 45 H 3.7508 -1.0972 -2.2553 H 1 LIG1 0.0507 46 H 1.6330 1.0230 3.6934 H 1 LIG1 0.0644 47 H 5.4338 -1.4489 0.9777 H 1 LIG1 0.0622 48 H 1.4262 -2.1249 -0.4817 H 1 LIG1 0.0622 49 H 2.6186 0.2138 5.8276 H 1 LIG1 0.0258 50 H 3.7647 -0.7837 4.9328 H 1 LIG1 0.0258 51 H 3.8379 0.9711 4.8077 H 1 LIG1 0.0258 52 H 5.7851 -3.9005 1.1317 H 1 LIG1 0.0646 53 H 1.7887 -4.5748 -0.3283 H 1 LIG1 0.0646 54 H 4.2014 1.9321 -4.2276 H 1 LIG1 0.1882 55 H -0.4426 0.1586 4.4256 H 1 LIG1 0.0627 56 H 2.6709 -2.5657 3.2378 H 1 LIG1 0.0627 57 H 2.8739 1.9468 -6.2462 H 1 LIG1 0.1915 58 H -1.2686 -4.0620 4.1370 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.5730 -5.8135 0.4780 F 1 LIG1 -0.2055 2 F 3.0467 -4.5763 5.9297 F 1 LIG1 -0.1659 3 F 2.1936 -5.6802 4.2701 F 1 LIG1 -0.1659 4 F 3.9481 -4.4588 3.9614 F 1 LIG1 -0.1659 5 F -2.4118 -1.3429 4.5757 F 1 LIG1 -0.1659 6 F -2.3346 -2.8857 3.0550 F 1 LIG1 -0.1659 7 F -2.1876 -3.4131 5.1525 F 1 LIG1 -0.1659 8 O 3.1505 1.9420 1.0472 O.3 1 LIG1 -0.3481 9 O 3.4306 0.0801 2.3981 O.3 1 LIG1 -0.3418 10 O 2.8823 0.4151 -6.6169 O.2 1 LIG1 -0.2432 11 N 2.5368 0.2997 -1.2188 N.3 1 LIG1 -0.2818 12 N 0.6655 0.7504 -4.1064 N.ar 1 LIG1 -0.2819 13 N 2.6580 -0.2211 -4.3665 N.ar 1 LIG1 -0.1764 14 N 1.0632 0.9682 -5.3790 N.ar 1 LIG1 -0.2483 15 C 2.4969 -0.2168 0.1591 C.3 1 LIG1 0.0875 16 C 3.4566 0.5811 1.0948 C.3 1 LIG1 0.1793 17 C 2.3116 1.7497 -1.2027 C.3 1 LIG1 0.0236 18 C 3.2731 2.4859 -0.2597 C.3 1 LIG1 0.0635 19 C 2.7922 -1.7144 0.2338 C.ar 1 LIG1 -0.0253 20 C 1.5893 -0.3989 -2.1057 C.3 1 LIG1 0.0592 21 C 2.2461 0.2990 3.1615 C.3 1 LIG1 0.0839 22 C 1.6831 0.0296 -3.5617 C.ar 1 LIG1 0.1411 23 C 1.7778 -2.6116 0.6332 C.ar 1 LIG1 -0.0542 24 C 4.0676 -2.2183 -0.1050 C.ar 1 LIG1 -0.0542 25 C 1.6363 -1.0166 3.6159 C.ar 1 LIG1 -0.0180 26 C 2.6250 1.1795 4.3581 C.3 1 LIG1 -0.0344 27 C 2.0410 -3.9924 0.7173 C.ar 1 LIG1 -0.0261 28 C 4.3304 -3.5996 -0.0215 C.ar 1 LIG1 -0.0261 29 C 0.2368 -1.1448 3.7281 C.ar 1 LIG1 -0.0445 30 C 2.4638 -2.1153 3.9300 C.ar 1 LIG1 -0.0445 31 C 3.3187 -4.4863 0.3935 C.ar 1 LIG1 0.1234 32 C -0.3396 -2.3667 4.1351 C.ar 1 LIG1 0.0557 33 C 1.8999 -3.3493 4.3160 C.ar 1 LIG1 0.0557 34 C 0.4976 -3.4665 4.4206 C.ar 1 LIG1 -0.0385 35 C 2.2621 0.3892 -5.5560 C.ar 1 LIG1 0.3620 36 C 2.7928 -4.5422 4.6223 C.3 1 LIG1 0.4174 37 C -1.8512 -2.5043 4.2366 C.3 1 LIG1 0.4174 38 H 1.4867 -0.0674 0.5418 H 1 LIG1 0.0563 39 H 4.4904 0.4670 0.7651 H 1 LIG1 0.0929 40 H 2.4315 2.1702 -2.2011 H 1 LIG1 0.0449 41 H 1.2850 1.9581 -0.8978 H 1 LIG1 0.0449 42 H 3.0310 3.5482 -0.2269 H 1 LIG1 0.0573 43 H 4.3031 2.4026 -0.6102 H 1 LIG1 0.0573 44 H 1.7679 -1.4736 -2.0823 H 1 LIG1 0.0507 45 H 0.5685 -0.2513 -1.7500 H 1 LIG1 0.0507 46 H 1.4938 0.8329 2.5787 H 1 LIG1 0.0644 47 H 0.7947 -2.2430 0.8864 H 1 LIG1 0.0622 48 H 4.8493 -1.5473 -0.4292 H 1 LIG1 0.0622 49 H 3.3683 0.6910 4.9889 H 1 LIG1 0.0258 50 H 3.0444 2.1288 4.0241 H 1 LIG1 0.0258 51 H 1.7541 1.4006 4.9756 H 1 LIG1 0.0258 52 H 1.2638 -4.6722 1.0337 H 1 LIG1 0.0646 53 H 5.3089 -3.9792 -0.2760 H 1 LIG1 0.0646 54 H -0.2070 1.0992 -3.7359 H 1 LIG1 0.1882 55 H -0.3981 -0.3034 3.4917 H 1 LIG1 0.0627 56 H 3.5367 -2.0156 3.8539 H 1 LIG1 0.0627 57 H 0.4815 1.4910 -6.0183 H 1 LIG1 0.1915 58 H 0.0620 -4.4083 4.7199 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.0614 -5.0032 -4.1434 F 1 LIG1 -0.2055 2 F 4.3262 -3.0357 7.1898 F 1 LIG1 -0.1659 3 F 2.5485 -4.2734 7.2656 F 1 LIG1 -0.1659 4 F 4.0466 -4.6087 5.7356 F 1 LIG1 -0.1659 5 F 2.3584 1.7634 4.9247 F 1 LIG1 -0.1659 6 F 0.2639 1.3371 5.2844 F 1 LIG1 -0.1659 7 F 1.6988 1.1218 6.8866 F 1 LIG1 -0.1659 8 O 3.6929 -1.3261 1.5715 O.3 1 LIG1 -0.3481 9 O 1.5114 -1.9137 1.0182 O.3 1 LIG1 -0.3418 10 O 3.7170 4.6640 -3.5849 O.2 1 LIG1 -0.2432 11 N 3.0233 -0.2775 -1.0033 N.3 1 LIG1 -0.2818 12 N 1.8610 2.0046 -2.6845 N.ar 1 LIG1 -0.2819 13 N 4.0241 2.3906 -3.0777 N.ar 1 LIG1 -0.1764 14 N 1.9906 3.3101 -3.0061 N.ar 1 LIG1 -0.2483 15 C 3.1431 -1.7224 -0.7422 C.3 1 LIG1 0.0875 16 C 2.8713 -2.0937 0.7420 C.3 1 LIG1 0.1793 17 C 3.8414 0.4596 -0.0353 C.3 1 LIG1 0.0236 18 C 3.5196 0.0773 1.4130 C.3 1 LIG1 0.0635 19 C 2.2769 -2.5873 -1.6585 C.ar 1 LIG1 -0.0253 20 C 3.3827 0.0665 -2.3903 C.3 1 LIG1 0.0592 21 C 0.9912 -2.6908 2.0929 C.3 1 LIG1 0.0839 22 C 3.1327 1.5244 -2.7384 C.ar 1 LIG1 0.1411 23 C 2.8247 -3.7485 -2.2447 C.ar 1 LIG1 -0.0542 24 C 0.9274 -2.2532 -1.9162 C.ar 1 LIG1 -0.0542 25 C 1.4949 -2.2307 3.4542 C.ar 1 LIG1 -0.0180 26 C -0.5388 -2.6232 1.9991 C.3 1 LIG1 -0.0344 27 C 2.0372 -4.5615 -3.0830 C.ar 1 LIG1 -0.0261 28 C 0.1401 -3.0666 -2.7537 C.ar 1 LIG1 -0.0261 29 C 1.2734 -0.9067 3.8858 C.ar 1 LIG1 -0.0445 30 C 2.1864 -3.1281 4.2937 C.ar 1 LIG1 -0.0445 31 C 0.6952 -4.2207 -3.3381 C.ar 1 LIG1 0.1234 32 C 1.7455 -0.4717 5.1410 C.ar 1 LIG1 0.0557 33 C 2.6722 -2.7048 5.5493 C.ar 1 LIG1 0.0557 34 C 2.4461 -1.3760 5.9681 C.ar 1 LIG1 -0.0385 35 C 3.2865 3.5608 -3.2552 C.ar 1 LIG1 0.3620 36 C 3.4183 -3.6760 6.4523 C.3 1 LIG1 0.4174 37 C 1.5112 0.9670 5.5755 C.3 1 LIG1 0.4174 38 H 4.1807 -2.0050 -0.9286 H 1 LIG1 0.0563 39 H 3.1407 -3.1394 0.8995 H 1 LIG1 0.0929 40 H 4.8986 0.2693 -0.2267 H 1 LIG1 0.0449 41 H 3.6945 1.5341 -0.1447 H 1 LIG1 0.0449 42 H 2.5032 0.3760 1.6700 H 1 LIG1 0.0573 43 H 4.1873 0.5971 2.1000 H 1 LIG1 0.0573 44 H 4.4325 -0.1683 -2.5725 H 1 LIG1 0.0507 45 H 2.8104 -0.5336 -3.0971 H 1 LIG1 0.0507 46 H 1.2718 -3.7348 1.9428 H 1 LIG1 0.0644 47 H 3.8524 -4.0209 -2.0536 H 1 LIG1 0.0622 48 H 0.4924 -1.3720 -1.4675 H 1 LIG1 0.0622 49 H -0.9042 -1.6016 2.1049 H 1 LIG1 0.0258 50 H -0.8833 -2.9965 1.0343 H 1 LIG1 0.0258 51 H -1.0071 -3.2294 2.7750 H 1 LIG1 0.0258 52 H 2.4623 -5.4480 -3.5300 H 1 LIG1 0.0646 53 H -0.8901 -2.8060 -2.9465 H 1 LIG1 0.0646 54 H 0.9899 1.5947 -2.3787 H 1 LIG1 0.1882 55 H 0.7463 -0.2153 3.2448 H 1 LIG1 0.0627 56 H 2.3509 -4.1454 3.9700 H 1 LIG1 0.0627 57 H 1.1821 3.9146 -3.0409 H 1 LIG1 0.1915 58 H 2.8147 -1.0520 6.9300 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.2870 -6.2329 -2.2245 F 1 LIG1 -0.2055 2 F 4.8487 -2.1415 5.4048 F 1 LIG1 -0.1659 3 F 3.7888 -3.9839 4.9800 F 1 LIG1 -0.1659 4 F 4.4845 -2.7272 3.3570 F 1 LIG1 -0.1659 5 F 0.9027 1.1478 7.2370 F 1 LIG1 -0.1659 6 F -0.8732 -0.0947 7.2319 F 1 LIG1 -0.1659 7 F 0.9174 -0.7801 8.2274 F 1 LIG1 -0.1659 8 O -0.1835 0.9824 0.2036 O.3 1 LIG1 -0.3481 9 O 0.5527 -1.0288 1.0917 O.3 1 LIG1 -0.3418 10 O 7.5064 0.8827 -1.3101 O.2 1 LIG1 -0.2432 11 N 2.1608 0.0790 -1.1545 N.3 1 LIG1 -0.2818 12 N 4.6704 1.6413 -2.9568 N.ar 1 LIG1 -0.2819 13 N 5.3283 0.0362 -1.5523 N.ar 1 LIG1 -0.1764 14 N 5.9577 1.8874 -2.6292 N.ar 1 LIG1 -0.2483 15 C 0.8682 -0.6227 -1.2489 C.3 1 LIG1 0.0875 16 C -0.0298 -0.3904 -0.0043 C.3 1 LIG1 0.1793 17 C 1.9310 1.4889 -0.8225 C.3 1 LIG1 0.0236 18 C 1.0447 1.6674 0.4163 C.3 1 LIG1 0.0635 19 C 1.0002 -2.1234 -1.5111 C.ar 1 LIG1 -0.0253 20 C 2.9649 -0.0719 -2.3798 C.3 1 LIG1 0.0592 21 C -0.2641 -1.1466 2.2504 C.3 1 LIG1 0.0839 22 C 4.3643 0.5109 -2.2639 C.ar 1 LIG1 0.1411 23 C 0.1491 -2.7452 -2.4497 C.ar 1 LIG1 -0.0542 24 C 1.9466 -2.9064 -0.8104 C.ar 1 LIG1 -0.0542 25 C 0.5987 -1.2294 3.4983 C.ar 1 LIG1 -0.0180 26 C -1.1557 -2.3934 2.1266 C.3 1 LIG1 -0.0344 27 C 0.2471 -4.1295 -2.6909 C.ar 1 LIG1 -0.0261 28 C 2.0439 -4.2902 -1.0513 C.ar 1 LIG1 -0.0261 29 C 0.1538 -0.6508 4.7048 C.ar 1 LIG1 -0.0445 30 C 1.8351 -1.9082 3.4660 C.ar 1 LIG1 -0.0445 31 C 1.1944 -4.9021 -1.9924 C.ar 1 LIG1 0.1234 32 C 0.9388 -0.7400 5.8742 C.ar 1 LIG1 0.0557 33 C 2.6370 -1.9920 4.6238 C.ar 1 LIG1 0.0557 34 C 2.1815 -1.4071 5.8246 C.ar 1 LIG1 -0.0385 35 C 6.3732 0.9297 -1.7841 C.ar 1 LIG1 0.3620 36 C 3.9705 -2.7237 4.5876 C.3 1 LIG1 0.4174 37 C 0.4588 -0.1067 7.1718 C.3 1 LIG1 0.4174 38 H 0.3207 -0.1981 -2.0922 H 1 LIG1 0.0563 39 H -1.0210 -0.8054 -0.1874 H 1 LIG1 0.0929 40 H 2.8761 2.0006 -0.6406 H 1 LIG1 0.0449 41 H 1.4614 1.9926 -1.6687 H 1 LIG1 0.0449 42 H 0.8369 2.7245 0.5816 H 1 LIG1 0.0573 43 H 1.5448 1.2981 1.3130 H 1 LIG1 0.0573 44 H 3.0801 -1.1247 -2.6352 H 1 LIG1 0.0507 45 H 2.4487 0.3892 -3.2232 H 1 LIG1 0.0507 46 H -0.8920 -0.2588 2.3464 H 1 LIG1 0.0644 47 H -0.5840 -2.1626 -2.9881 H 1 LIG1 0.0622 48 H 2.5999 -2.4454 -0.0836 H 1 LIG1 0.0622 49 H -1.7815 -2.5144 3.0113 H 1 LIG1 0.0258 50 H -1.8209 -2.3362 1.2660 H 1 LIG1 0.0258 51 H -0.5538 -3.2963 2.0191 H 1 LIG1 0.0258 52 H -0.4060 -4.5996 -3.4112 H 1 LIG1 0.0646 53 H 2.7694 -4.8821 -0.5132 H 1 LIG1 0.0646 54 H 4.1374 2.2353 -3.5759 H 1 LIG1 0.1882 55 H -0.7953 -0.1357 4.7322 H 1 LIG1 0.0627 56 H 2.1693 -2.3664 2.5465 H 1 LIG1 0.0627 57 H 6.4433 2.6861 -3.0123 H 1 LIG1 0.1915 58 H 2.7897 -1.4738 6.7146 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.6258 -5.7846 -1.9106 F 1 LIG1 -0.2055 2 F 3.4890 -4.1376 6.6977 F 1 LIG1 -0.1659 3 F 2.0419 -5.2928 5.5707 F 1 LIG1 -0.1659 4 F 3.6599 -4.2757 4.5482 F 1 LIG1 -0.1659 5 F -0.3495 0.6944 7.4754 F 1 LIG1 -0.1659 6 F -1.2866 -1.2042 7.9391 F 1 LIG1 -0.1659 7 F 0.6796 -0.7379 8.7231 F 1 LIG1 -0.1659 8 O 1.9018 1.3167 1.1546 O.3 1 LIG1 -0.3481 9 O 1.5756 -0.8712 1.7695 O.3 1 LIG1 -0.3418 10 O 3.5604 2.3091 -6.4330 O.2 1 LIG1 -0.2432 11 N 2.9369 0.4995 -1.3754 N.3 1 LIG1 -0.2818 12 N 5.2724 1.8026 -3.5795 N.ar 1 LIG1 -0.2819 13 N 3.4041 0.9926 -4.4936 N.ar 1 LIG1 -0.1764 14 N 5.1008 2.4166 -4.7706 N.ar 1 LIG1 -0.2483 15 C 2.7383 -0.4379 -0.2575 C.3 1 LIG1 0.0875 16 C 1.6160 0.0269 0.7055 C.3 1 LIG1 0.1793 17 C 3.1102 1.8575 -0.8505 C.3 1 LIG1 0.0236 18 C 1.9779 2.2658 0.1002 C.3 1 LIG1 0.0635 19 C 2.4464 -1.8650 -0.7170 C.ar 1 LIG1 -0.0253 20 C 4.0550 0.0954 -2.2453 C.3 1 LIG1 0.0592 21 C 0.4393 -0.7765 2.6213 C.3 1 LIG1 0.0839 22 C 4.2063 0.9622 -3.4853 C.ar 1 LIG1 0.1411 23 C 3.1692 -2.9435 -0.1632 C.ar 1 LIG1 -0.0542 24 C 1.4391 -2.1222 -1.6737 C.ar 1 LIG1 -0.0542 25 C 0.7662 -1.3245 4.0005 C.ar 1 LIG1 -0.0180 26 C -0.7398 -1.5489 2.0045 C.3 1 LIG1 -0.0344 27 C 2.8927 -4.2644 -0.5662 C.ar 1 LIG1 -0.0261 28 C 1.1643 -3.4431 -2.0773 C.ar 1 LIG1 -0.0261 29 C 0.2046 -0.7303 5.1494 C.ar 1 LIG1 -0.0445 30 C 1.6050 -2.4505 4.1385 C.ar 1 LIG1 -0.0445 31 C 1.8912 -4.5144 -1.5237 C.ar 1 LIG1 0.1234 32 C 0.4887 -1.2436 6.4329 C.ar 1 LIG1 0.0557 33 C 1.8978 -2.9740 5.4155 C.ar 1 LIG1 0.0557 34 C 1.3313 -2.3690 6.5576 C.ar 1 LIG1 -0.0385 35 C 3.9802 1.9408 -5.3380 C.ar 1 LIG1 0.3620 36 C 2.7953 -4.1940 5.5602 C.3 1 LIG1 0.4174 37 C -0.1271 -0.6059 7.6696 C.3 1 LIG1 0.4174 38 H 3.6557 -0.4627 0.3334 H 1 LIG1 0.0563 39 H 0.6552 0.0370 0.1889 H 1 LIG1 0.0929 40 H 4.0615 1.9279 -0.3209 H 1 LIG1 0.0449 41 H 3.1507 2.5828 -1.6632 H 1 LIG1 0.0449 42 H 1.0248 2.3253 -0.4279 H 1 LIG1 0.0573 43 H 2.1744 3.2518 0.5213 H 1 LIG1 0.0573 44 H 4.9884 0.1050 -1.6805 H 1 LIG1 0.0507 45 H 3.9194 -0.9297 -2.5893 H 1 LIG1 0.0507 46 H 0.1622 0.2724 2.7428 H 1 LIG1 0.0644 47 H 3.9347 -2.7617 0.5768 H 1 LIG1 0.0622 48 H 0.8756 -1.3053 -2.1007 H 1 LIG1 0.0622 49 H -0.4862 -2.5991 1.8569 H 1 LIG1 0.0258 50 H -1.6147 -1.5068 2.6539 H 1 LIG1 0.0258 51 H -1.0374 -1.1429 1.0386 H 1 LIG1 0.0258 52 H 3.4479 -5.0865 -0.1392 H 1 LIG1 0.0646 53 H 0.3949 -3.6347 -2.8105 H 1 LIG1 0.0646 54 H 6.0471 2.0042 -2.9636 H 1 LIG1 0.1882 55 H -0.4513 0.1216 5.0440 H 1 LIG1 0.0627 56 H 2.0211 -2.9178 3.2577 H 1 LIG1 0.0627 57 H 5.7643 3.1055 -5.0954 H 1 LIG1 0.1915 58 H 1.5394 -2.7758 7.5362 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.2055 -5.7168 -0.4962 F 1 LIG1 -0.2055 2 F 2.9116 -5.1452 5.1302 F 1 LIG1 -0.1659 3 F 0.8434 -5.6407 5.5487 F 1 LIG1 -0.1659 4 F 1.4661 -5.2428 3.5181 F 1 LIG1 -0.1659 5 F 0.6471 0.1974 8.0388 F 1 LIG1 -0.1659 6 F -1.0490 -1.1492 7.9500 F 1 LIG1 -0.1659 7 F 0.8234 -1.8092 8.8200 F 1 LIG1 -0.1659 8 O 2.3926 1.6275 1.1957 O.3 1 LIG1 -0.3481 9 O 2.4773 -0.5020 2.1685 O.3 1 LIG1 -0.3418 10 O 4.6202 1.7460 -6.3076 O.2 1 LIG1 -0.2432 11 N 2.7043 0.4817 -1.4122 N.3 1 LIG1 -0.2818 12 N 1.7340 1.4076 -4.6091 N.ar 1 LIG1 -0.2819 13 N 3.8185 0.6385 -4.3971 N.ar 1 LIG1 -0.1764 14 N 2.4615 1.9123 -5.6295 N.ar 1 LIG1 -0.2483 15 C 2.3416 -0.3295 -0.2391 C.3 1 LIG1 0.0875 16 C 2.8412 0.3087 1.0879 C.3 1 LIG1 0.1793 17 C 2.2831 1.8698 -1.1969 C.3 1 LIG1 0.0236 18 C 2.8223 2.4478 0.1183 C.3 1 LIG1 0.0635 19 C 2.8431 -1.7695 -0.3284 C.ar 1 LIG1 -0.0253 20 C 2.1577 -0.0764 -2.6612 C.3 1 LIG1 0.0592 21 C 1.3404 -0.1601 2.9640 C.3 1 LIG1 0.0839 22 C 2.6253 0.6533 -3.9103 C.ar 1 LIG1 0.1411 23 C 1.9576 -2.8399 -0.0780 C.ar 1 LIG1 -0.0542 24 C 4.1947 -2.0445 -0.6346 C.ar 1 LIG1 -0.0542 25 C 1.2269 -1.1289 4.1291 C.ar 1 LIG1 -0.0180 26 C 0.0227 -0.1472 2.1676 C.3 1 LIG1 -0.0344 27 C 2.4170 -4.1700 -0.1335 C.ar 1 LIG1 -0.0261 28 C 4.6527 -3.3749 -0.6937 C.ar 1 LIG1 -0.0261 29 C 0.8273 -0.6693 5.4009 C.ar 1 LIG1 -0.0445 30 C 1.4878 -2.5017 3.9350 C.ar 1 LIG1 -0.0445 31 C 3.7643 -4.4379 -0.4422 C.ar 1 LIG1 0.1234 32 C 0.7091 -1.5688 6.4821 C.ar 1 LIG1 0.0557 33 C 1.3593 -3.4141 5.0029 C.ar 1 LIG1 0.0557 34 C 0.9746 -2.9396 6.2750 C.ar 1 LIG1 -0.0385 35 C 3.7211 1.4592 -5.5201 C.ar 1 LIG1 0.3620 36 C 1.6478 -4.8932 4.7924 C.3 1 LIG1 0.4174 37 C 0.2775 -1.0704 7.8534 C.3 1 LIG1 0.4174 38 H 1.2546 -0.3702 -0.1877 H 1 LIG1 0.0563 39 H 3.9324 0.3305 1.0999 H 1 LIG1 0.0929 40 H 2.6250 2.5072 -2.0122 H 1 LIG1 0.0449 41 H 1.1936 1.9269 -1.1914 H 1 LIG1 0.0449 42 H 2.4456 3.4594 0.2695 H 1 LIG1 0.0573 43 H 3.9116 2.5099 0.0999 H 1 LIG1 0.0573 44 H 2.4526 -1.1195 -2.7738 H 1 LIG1 0.0507 45 H 1.0673 -0.0714 -2.6254 H 1 LIG1 0.0507 46 H 1.5090 0.8324 3.3848 H 1 LIG1 0.0644 47 H 0.9233 -2.6455 0.1638 H 1 LIG1 0.0622 48 H 4.8832 -1.2340 -0.8248 H 1 LIG1 0.0622 49 H -0.8205 0.0779 2.8212 H 1 LIG1 0.0258 50 H 0.0229 0.6116 1.3863 H 1 LIG1 0.0258 51 H -0.1704 -1.1143 1.7037 H 1 LIG1 0.0258 52 H 1.7362 -4.9852 0.0624 H 1 LIG1 0.0646 53 H 5.6865 -3.5801 -0.9296 H 1 LIG1 0.0646 54 H 0.7546 1.6158 -4.4766 H 1 LIG1 0.1882 55 H 0.6110 0.3790 5.5468 H 1 LIG1 0.0627 56 H 1.7868 -2.8550 2.9589 H 1 LIG1 0.0627 57 H 2.0356 2.5205 -6.3145 H 1 LIG1 0.1915 58 H 0.8794 -3.6339 7.0969 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE APREPITANT 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.0141 -5.0118 -0.3226 F 1 LIG1 -0.2055 2 F 2.7446 -3.6827 7.7140 F 1 LIG1 -0.1659 3 F 1.2295 -4.9908 6.8825 F 1 LIG1 -0.1659 4 F 3.2855 -5.1845 6.2479 F 1 LIG1 -0.1659 5 F -0.7316 0.1330 4.8710 F 1 LIG1 -0.1659 6 F -1.0476 -0.8338 2.9563 F 1 LIG1 -0.1659 7 F -1.7211 -1.7927 4.7716 F 1 LIG1 -0.1659 8 O 5.3696 -0.6384 0.1114 O.3 1 LIG1 -0.3481 9 O 3.5147 -1.1878 1.4036 O.3 1 LIG1 -0.3418 10 O -0.2046 4.1855 -2.5535 O.2 1 LIG1 -0.2432 11 N 2.9659 -0.0132 -1.3034 N.3 1 LIG1 -0.2818 12 N 2.1576 2.1759 -3.8616 N.ar 1 LIG1 -0.2819 13 N 0.6901 2.0447 -2.1850 N.ar 1 LIG1 -0.1764 14 N 1.4655 3.3357 -3.8327 N.ar 1 LIG1 -0.2483 15 C 3.3574 -1.3967 -0.9806 C.3 1 LIG1 0.0875 16 C 4.2742 -1.4896 0.2708 C.3 1 LIG1 0.1793 17 C 4.1602 0.8348 -1.3551 C.3 1 LIG1 0.0236 18 C 5.0124 0.7244 -0.0863 C.3 1 LIG1 0.0635 19 C 2.1713 -2.3486 -0.8150 C.ar 1 LIG1 -0.0253 20 C 2.1838 0.0652 -2.5496 C.3 1 LIG1 0.0592 21 C 4.0430 -1.6029 2.6604 C.3 1 LIG1 0.0839 22 C 1.6329 1.4532 -2.8348 C.ar 1 LIG1 0.1411 23 C 2.2389 -3.6493 -1.3587 C.ar 1 LIG1 -0.0542 24 C 1.0156 -1.9578 -0.0997 C.ar 1 LIG1 -0.0542 25 C 2.9157 -1.9761 3.6102 C.ar 1 LIG1 -0.0180 26 C 4.9131 -0.4873 3.2587 C.3 1 LIG1 -0.0344 27 C 1.1644 -4.5454 -1.1946 C.ar 1 LIG1 -0.0261 28 C -0.0572 -2.8542 0.0663 C.ar 1 LIG1 -0.0261 29 C 1.6508 -1.3604 3.5004 C.ar 1 LIG1 -0.0445 30 C 3.1362 -2.9318 4.6234 C.ar 1 LIG1 -0.0445 31 C 0.0167 -4.1485 -0.4819 C.ar 1 LIG1 0.1234 32 C 0.6032 -1.7104 4.3771 C.ar 1 LIG1 0.0557 33 C 2.0990 -3.2875 5.5120 C.ar 1 LIG1 0.0557 34 C 0.8364 -2.6696 5.3859 C.ar 1 LIG1 -0.0385 35 C 0.5746 3.2757 -2.8294 C.ar 1 LIG1 0.3620 36 C 2.3444 -4.3119 6.6100 C.3 1 LIG1 0.4174 37 C -0.7560 -1.0407 4.2410 C.3 1 LIG1 0.4174 38 H 3.9552 -1.7735 -1.8124 H 1 LIG1 0.0563 39 H 4.6577 -2.5078 0.3521 H 1 LIG1 0.0929 40 H 4.7694 0.5595 -2.2173 H 1 LIG1 0.0449 41 H 3.8844 1.8808 -1.4889 H 1 LIG1 0.0449 42 H 4.4737 1.1141 0.7784 H 1 LIG1 0.0573 43 H 5.9210 1.3175 -0.1889 H 1 LIG1 0.0573 44 H 2.7929 -0.2636 -3.3929 H 1 LIG1 0.0507 45 H 1.3315 -0.6123 -2.5107 H 1 LIG1 0.0507 46 H 4.6526 -2.4992 2.5336 H 1 LIG1 0.0644 47 H 3.1171 -3.9663 -1.9017 H 1 LIG1 0.0622 48 H 0.9516 -0.9678 0.3281 H 1 LIG1 0.0622 49 H 5.3101 -0.7796 4.2312 H 1 LIG1 0.0258 50 H 5.7646 -0.2552 2.6205 H 1 LIG1 0.0258 51 H 4.3380 0.4289 3.3954 H 1 LIG1 0.0258 52 H 1.2216 -5.5393 -1.6132 H 1 LIG1 0.0646 53 H -0.9356 -2.5488 0.6156 H 1 LIG1 0.0646 54 H 2.8932 1.9910 -4.5287 H 1 LIG1 0.1882 55 H 1.4783 -0.6143 2.7385 H 1 LIG1 0.0627 56 H 4.1085 -3.3927 4.7191 H 1 LIG1 0.0627 57 H 1.6584 4.0677 -4.5016 H 1 LIG1 0.1915 58 H 0.0444 -2.9306 6.0722 H 1 LIG1 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 12 54 1 19 13 22 ar 20 13 35 ar 21 14 35 ar 22 14 57 1 23 15 16 1 24 15 19 1 25 15 38 1 26 16 39 1 27 17 18 1 28 17 40 1 29 17 41 1 30 18 42 1 31 18 43 1 32 19 23 ar 33 19 24 ar 34 20 22 1 35 20 44 1 36 20 45 1 37 21 25 1 38 21 26 1 39 21 46 1 40 23 27 ar 41 23 47 1 42 24 28 ar 43 24 48 1 44 25 29 ar 45 25 30 ar 46 26 49 1 47 26 50 1 48 26 51 1 49 27 31 ar 50 27 52 1 51 28 31 ar 52 28 53 1 53 29 32 ar 54 29 55 1 55 30 33 ar 56 30 56 1 57 32 34 ar 58 32 37 1 59 33 34 ar 60 33 36 1 61 34 58 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.8870 2.1432 -0.9159 O.3 1 LIG1 -0.5068 2 O 2.3154 -4.0516 3.7090 O.2 1 LIG1 -0.2754 3 O 3.6850 -6.4740 5.6491 O.3 1 LIG1 -0.4795 4 O 3.7922 -6.0819 7.8993 O.2 1 LIG1 -0.2492 5 N 2.1968 -1.2622 2.3588 N.3 1 LIG1 -0.3013 6 N 3.1651 -3.5557 5.7458 N.am 1 LIG1 -0.3046 7 C -0.1406 -0.8327 0.5445 C.3 1 LIG1 -0.0020 8 C 1.3538 -0.6708 0.0951 C.3 1 LIG1 -0.0217 9 C -0.1985 -1.5591 1.9179 C.3 1 LIG1 -0.0305 10 C 2.3374 -0.3339 1.2397 C.3 1 LIG1 0.0023 11 C 0.8633 -1.1288 2.9420 C.3 1 LIG1 -0.0003 12 C -0.9152 0.5152 0.5884 C.ar 1 LIG1 -0.0377 13 C -0.8009 -1.8166 -0.4619 C.3 1 LIG1 -0.0552 14 C 1.5548 0.3121 -1.0755 C.3 1 LIG1 -0.0605 15 C 3.2327 -1.0193 3.3680 C.3 1 LIG1 0.0103 16 C 3.9810 -2.3055 3.8027 C.3 1 LIG1 0.0522 17 C -2.0791 0.7388 -0.1962 C.ar 1 LIG1 -0.0165 18 C -0.4844 1.5760 1.4237 C.ar 1 LIG1 -0.0578 19 C 4.8322 -2.8824 2.6468 C.3 1 LIG1 -0.0154 20 C 3.0621 -3.3775 4.4198 C.2 1 LIG1 0.2181 21 C -2.7736 1.9634 -0.1478 C.ar 1 LIG1 0.1171 22 C -1.1754 2.8013 1.4748 C.ar 1 LIG1 -0.0580 23 C -2.3225 2.9983 0.6889 C.ar 1 LIG1 -0.0202 24 C 5.8416 -3.9227 3.1065 C.ar 1 LIG1 -0.0466 25 C 5.5728 -5.2976 2.9360 C.ar 1 LIG1 -0.0586 26 C 7.0477 -3.5184 3.7166 C.ar 1 LIG1 -0.0586 27 C 2.4678 -4.5831 6.5112 C.3 1 LIG1 0.1088 28 C 6.5010 -6.2607 3.3766 C.ar 1 LIG1 -0.0615 29 C 7.9762 -4.4820 4.1563 C.ar 1 LIG1 -0.0615 30 C 7.7028 -5.8532 3.9871 C.ar 1 LIG1 -0.0617 31 C 3.3801 -5.7791 6.7824 C.2 1 LIG1 0.3221 32 H 1.6893 -1.6463 -0.2611 H 1 LIG1 0.0319 33 H -1.1964 -1.4731 2.3495 H 1 LIG1 0.0286 34 H -0.0424 -2.6289 1.7681 H 1 LIG1 0.0286 35 H 2.2336 0.6952 1.5783 H 1 LIG1 0.0429 36 H 3.3531 -0.4178 0.8501 H 1 LIG1 0.0429 37 H 0.7822 -1.7766 3.8149 H 1 LIG1 0.0427 38 H 0.6937 -0.1180 3.3070 H 1 LIG1 0.0427 39 H -1.8256 -2.0575 -0.1762 H 1 LIG1 0.0238 40 H -0.8184 -1.4202 -1.4772 H 1 LIG1 0.0238 41 H -0.2669 -2.7665 -0.5118 H 1 LIG1 0.0238 42 H 2.5848 0.2834 -1.4318 H 1 LIG1 0.0233 43 H 0.9146 0.0674 -1.9225 H 1 LIG1 0.0233 44 H 1.3431 1.3409 -0.7845 H 1 LIG1 0.0233 45 H 2.8039 -0.5280 4.2432 H 1 LIG1 0.0434 46 H 3.9735 -0.3138 2.9883 H 1 LIG1 0.0434 47 H 4.6804 -1.9879 4.5780 H 1 LIG1 0.0410 48 H -2.4755 -0.0152 -0.8571 H 1 LIG1 0.0657 49 H 0.3886 1.4831 2.0421 H 1 LIG1 0.0620 50 H 4.1925 -3.3079 1.8718 H 1 LIG1 0.0321 51 H 5.3844 -2.0771 2.1609 H 1 LIG1 0.0321 52 H -0.8220 3.5924 2.1196 H 1 LIG1 0.0619 53 H -2.8495 3.9402 0.7312 H 1 LIG1 0.0654 54 H 3.8123 -2.9713 6.2544 H 1 LIG1 0.1493 55 H 4.6489 -5.6169 2.4759 H 1 LIG1 0.0620 56 H 7.2614 -2.4683 3.8524 H 1 LIG1 0.0620 57 H -4.2778 2.9969 -0.8104 H 1 LIG1 0.2921 58 H 2.1473 -4.1552 7.4614 H 1 LIG1 0.0577 59 H 1.5673 -4.9200 5.9958 H 1 LIG1 0.0577 60 H 6.2897 -7.3119 3.2475 H 1 LIG1 0.0618 61 H 8.8978 -4.1691 4.6245 H 1 LIG1 0.0618 62 H 8.4146 -6.5918 4.3253 H 1 LIG1 0.0618 63 H 4.2540 -7.2078 5.8218 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2362 -1.9892 -2.3125 O.3 1 LIG1 -0.5068 2 O 2.3118 -3.8077 3.5013 O.2 1 LIG1 -0.2754 3 O 3.9310 -6.6871 4.2762 O.3 1 LIG1 -0.4795 4 O 3.9614 -7.3153 6.4747 O.2 1 LIG1 -0.2492 5 N 1.8870 -0.7383 3.4903 N.3 1 LIG1 -0.3013 6 N 3.0704 -4.1763 5.6001 N.am 1 LIG1 -0.3046 7 C -0.4732 0.3294 2.0125 C.3 1 LIG1 -0.0020 8 C 1.0104 0.6696 1.6550 C.3 1 LIG1 -0.0217 9 C -0.4625 -1.0018 2.8106 C.3 1 LIG1 -0.0305 10 C 1.9454 0.5908 2.8827 C.3 1 LIG1 0.0023 11 C 0.5346 -1.0011 3.9835 C.3 1 LIG1 -0.0003 12 C -1.3072 0.1296 0.7233 C.ar 1 LIG1 -0.0377 13 C -1.0802 1.4338 2.9232 C.3 1 LIG1 -0.0552 14 C 1.1866 2.0086 0.9143 C.3 1 LIG1 -0.0605 15 C 2.8701 -0.8607 4.5712 C.3 1 LIG1 0.0103 16 C 3.7596 -2.1246 4.4514 C.3 1 LIG1 0.0522 17 C -0.9110 -0.8421 -0.2299 C.ar 1 LIG1 -0.0165 18 C -2.4735 0.8896 0.4468 C.ar 1 LIG1 -0.0578 19 C 4.6896 -2.0470 3.2175 C.3 1 LIG1 -0.0154 20 C 2.9648 -3.4443 4.4803 C.2 1 LIG1 0.2181 21 C -1.6445 -1.0467 -1.4143 C.ar 1 LIG1 0.1171 22 C -3.2083 0.6861 -0.7372 C.ar 1 LIG1 -0.0580 23 C -2.7957 -0.2810 -1.6700 C.ar 1 LIG1 -0.0202 24 C 5.8080 -3.0769 3.2437 C.ar 1 LIG1 -0.0466 25 C 5.7060 -4.2563 2.4755 C.ar 1 LIG1 -0.0586 26 C 6.9489 -2.8634 4.0456 C.ar 1 LIG1 -0.0586 27 C 2.4886 -5.4994 5.7959 C.3 1 LIG1 0.1088 28 C 6.7351 -5.2171 2.5128 C.ar 1 LIG1 -0.0615 29 C 7.9783 -3.8242 4.0819 C.ar 1 LIG1 -0.0615 30 C 7.8713 -5.0014 3.3162 C.ar 1 LIG1 -0.0617 31 C 3.5315 -6.5952 5.5770 C.2 1 LIG1 0.3221 32 H 1.3790 -0.0966 0.9730 H 1 LIG1 0.0319 33 H -1.4644 -1.2281 3.1773 H 1 LIG1 0.0286 34 H -0.1919 -1.8367 2.1641 H 1 LIG1 0.0286 35 H 1.7052 1.3589 3.6185 H 1 LIG1 0.0429 36 H 2.9691 0.7802 2.5564 H 1 LIG1 0.0429 37 H 0.5047 -1.9747 4.4727 H 1 LIG1 0.0427 38 H 0.2548 -0.2676 4.7401 H 1 LIG1 0.0427 39 H -2.0844 1.1667 3.2543 H 1 LIG1 0.0238 40 H -0.4955 1.6066 3.8248 H 1 LIG1 0.0238 41 H -1.1480 2.3951 2.4143 H 1 LIG1 0.0238 42 H 2.2175 2.1325 0.5818 H 1 LIG1 0.0233 43 H 0.5535 2.0653 0.0287 H 1 LIG1 0.0233 44 H 0.9496 2.8599 1.5520 H 1 LIG1 0.0233 45 H 3.5258 0.0113 4.5871 H 1 LIG1 0.0434 46 H 2.3713 -0.8519 5.5419 H 1 LIG1 0.0434 47 H 4.4051 -2.1114 5.3312 H 1 LIG1 0.0410 48 H -0.0333 -1.4481 -0.0621 H 1 LIG1 0.0657 49 H -2.8368 1.6438 1.1264 H 1 LIG1 0.0620 50 H 4.1159 -2.1505 2.2949 H 1 LIG1 0.0321 51 H 5.1496 -1.0594 3.1668 H 1 LIG1 0.0321 52 H -4.0928 1.2755 -0.9292 H 1 LIG1 0.0619 53 H -3.3644 -0.4314 -2.5760 H 1 LIG1 0.0654 54 H 3.6378 -3.8139 6.3522 H 1 LIG1 0.1493 55 H 4.8331 -4.4315 1.8634 H 1 LIG1 0.0620 56 H 7.0351 -1.9642 4.6379 H 1 LIG1 0.0620 57 H -1.7967 -2.0481 -3.0707 H 1 LIG1 0.2921 58 H 2.1072 -5.5672 6.8149 H 1 LIG1 0.0577 59 H 1.6410 -5.6634 5.1289 H 1 LIG1 0.0577 60 H 6.6514 -6.1200 1.9262 H 1 LIG1 0.0618 61 H 8.8496 -3.6586 4.6983 H 1 LIG1 0.0618 62 H 8.6604 -5.7383 3.3451 H 1 LIG1 0.0618 63 H 4.5799 -7.3613 4.1482 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.7194 2.7480 -2.1503 O.3 1 LIG1 -0.5068 2 O 4.5145 -1.6262 6.2410 O.2 1 LIG1 -0.2754 3 O 6.1973 -5.7508 6.8009 O.3 1 LIG1 -0.4795 4 O 7.0204 -3.9200 7.8974 O.2 1 LIG1 -0.2492 5 N 1.3286 -1.5141 3.2245 N.3 1 LIG1 -0.3013 6 N 4.0221 -3.8293 6.2963 N.am 1 LIG1 -0.3046 7 C -0.2970 0.2648 1.4514 C.3 1 LIG1 -0.0020 8 C -0.8210 -1.0714 2.0691 C.3 1 LIG1 -0.0217 9 C 1.2523 0.1873 1.4406 C.3 1 LIG1 -0.0305 10 C -0.1211 -1.4160 3.4027 C.3 1 LIG1 0.0023 11 C 1.8551 -0.2145 2.7998 C.3 1 LIG1 -0.0003 12 C -0.7986 0.4202 -0.0054 C.ar 1 LIG1 -0.0377 13 C -0.7141 1.4748 2.3345 C.3 1 LIG1 -0.0552 14 C -2.3530 -1.1343 2.2191 C.3 1 LIG1 -0.0605 15 C 1.9355 -1.9434 4.4866 C.3 1 LIG1 0.0103 16 C 3.3746 -2.4867 4.3187 C.3 1 LIG1 0.0522 17 C -1.5509 1.5448 -0.4342 C.ar 1 LIG1 -0.0165 18 C -0.5084 -0.5839 -0.9630 C.ar 1 LIG1 -0.0578 19 C 3.4148 -3.7848 3.4681 C.3 1 LIG1 -0.0154 20 C 4.0241 -2.6215 5.7084 C.2 1 LIG1 0.2181 21 C -1.9967 1.6563 -1.7660 C.ar 1 LIG1 0.1171 22 C -0.9528 -0.4742 -2.2942 C.ar 1 LIG1 -0.0580 23 C -1.6987 0.6463 -2.6982 C.ar 1 LIG1 -0.0202 24 C 4.8185 -4.2267 3.0828 C.ar 1 LIG1 -0.0466 25 C 5.3511 -5.4305 3.5913 C.ar 1 LIG1 -0.0586 26 C 5.5942 -3.4379 2.2067 C.ar 1 LIG1 -0.0586 27 C 4.6120 -4.1277 7.5967 C.3 1 LIG1 0.1088 28 C 6.6528 -5.8352 3.2374 C.ar 1 LIG1 -0.0615 29 C 6.8956 -3.8432 1.8522 C.ar 1 LIG1 -0.0615 30 C 7.4259 -5.0411 2.3688 C.ar 1 LIG1 -0.0617 31 C 6.0703 -4.5629 7.4584 C.2 1 LIG1 0.3221 32 H -0.5558 -1.8849 1.3941 H 1 LIG1 0.0319 33 H 1.5957 -0.5459 0.7108 H 1 LIG1 0.0286 34 H 1.6728 1.1404 1.1178 H 1 LIG1 0.0286 35 H -0.4981 -2.3777 3.7537 H 1 LIG1 0.0429 36 H -0.3629 -0.6884 4.1781 H 1 LIG1 0.0429 37 H 1.6583 0.5437 3.5581 H 1 LIG1 0.0427 38 H 2.9368 -0.2618 2.6867 H 1 LIG1 0.0427 39 H -0.2799 2.4040 1.9637 H 1 LIG1 0.0238 40 H -1.7953 1.6081 2.3652 H 1 LIG1 0.0238 41 H -0.3892 1.3760 3.3685 H 1 LIG1 0.0238 42 H -2.6690 -2.1287 2.5353 H 1 LIG1 0.0233 43 H -2.7174 -0.4285 2.9652 H 1 LIG1 0.0233 44 H -2.8591 -0.9196 1.2778 H 1 LIG1 0.0233 45 H 1.9055 -1.1206 5.2037 H 1 LIG1 0.0434 46 H 1.3314 -2.7431 4.9185 H 1 LIG1 0.0434 47 H 3.9706 -1.7357 3.8024 H 1 LIG1 0.0410 48 H -1.8060 2.3475 0.2394 H 1 LIG1 0.0657 49 H 0.0637 -1.4571 -0.6887 H 1 LIG1 0.0620 50 H 2.8874 -4.5968 3.9705 H 1 LIG1 0.0321 51 H 2.8722 -3.6259 2.5357 H 1 LIG1 0.0321 52 H -0.7199 -1.2522 -3.0061 H 1 LIG1 0.0619 53 H -2.0378 0.7263 -3.7206 H 1 LIG1 0.0654 54 H 3.6077 -4.6018 5.7962 H 1 LIG1 0.1493 55 H 4.7670 -6.0458 4.2598 H 1 LIG1 0.0620 56 H 5.1935 -2.5182 1.8060 H 1 LIG1 0.0620 57 H -2.9695 2.7266 -3.0612 H 1 LIG1 0.2921 58 H 4.5466 -3.2640 8.2601 H 1 LIG1 0.0577 59 H 4.0442 -4.9313 8.0659 H 1 LIG1 0.0577 60 H 7.0578 -6.7550 3.6326 H 1 LIG1 0.0618 61 H 7.4870 -3.2349 1.1839 H 1 LIG1 0.0618 62 H 8.4242 -5.3515 2.0972 H 1 LIG1 0.0618 63 H 7.1010 -6.0128 6.7157 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0848 3.5206 -0.2749 O.3 1 LIG1 -0.5068 2 O 5.1096 -1.2529 4.3289 O.2 1 LIG1 -0.2754 3 O 6.2895 -4.5874 7.0972 O.3 1 LIG1 -0.4795 4 O 7.6754 -2.8357 6.6047 O.2 1 LIG1 -0.2492 5 N 1.1180 -1.9118 2.5850 N.3 1 LIG1 -0.3013 6 N 4.3602 -2.7335 5.8607 N.am 1 LIG1 -0.3046 7 C -0.8176 -1.0561 0.4344 C.3 1 LIG1 -0.0020 8 C -1.2163 -1.6079 1.8474 C.3 1 LIG1 -0.0217 9 C 0.6321 -1.5710 0.1827 C.3 1 LIG1 -0.0305 10 C -0.1535 -1.2699 2.9131 C.3 1 LIG1 0.0023 11 C 1.6218 -1.3249 1.3442 C.3 1 LIG1 -0.0003 12 C -0.9621 0.4849 0.2948 C.ar 1 LIG1 -0.0377 13 C -1.6972 -1.7238 -0.6517 C.3 1 LIG1 -0.0552 14 C -2.6122 -1.2344 2.3822 C.3 1 LIG1 -0.0605 15 C 2.0582 -1.7033 3.6890 C.3 1 LIG1 0.0103 16 C 3.2872 -2.6417 3.6317 C.3 1 LIG1 0.0522 17 C 0.1502 1.3379 0.0701 C.ar 1 LIG1 -0.0165 18 C -2.2454 1.0883 0.3206 C.ar 1 LIG1 -0.0578 19 C 2.8938 -4.1348 3.7913 C.3 1 LIG1 -0.0154 20 C 4.3361 -2.1552 4.6485 C.2 1 LIG1 0.2181 21 C -0.0085 2.7307 -0.0691 C.ar 1 LIG1 0.1171 22 C -2.4095 2.4795 0.1829 C.ar 1 LIG1 -0.0580 23 C -1.2893 3.3058 -0.0047 C.ar 1 LIG1 -0.0202 24 C 4.0346 -5.1050 3.5245 C.ar 1 LIG1 -0.0466 25 C 4.5535 -5.8989 4.5694 C.ar 1 LIG1 -0.0586 26 C 4.5764 -5.2221 2.2267 C.ar 1 LIG1 -0.0586 27 C 5.2998 -2.4028 6.9264 C.3 1 LIG1 0.1088 28 C 5.6135 -6.7925 4.3216 C.ar 1 LIG1 -0.0615 29 C 5.6359 -6.1164 1.9789 C.ar 1 LIG1 -0.0615 30 C 6.1558 -6.9007 3.0266 C.ar 1 LIG1 -0.0617 31 C 6.5540 -3.2725 6.8509 C.2 1 LIG1 0.3221 32 H -1.2256 -2.6967 1.7670 H 1 LIG1 0.0319 33 H 0.6029 -2.6515 0.0316 H 1 LIG1 0.0286 34 H 1.0304 -1.1728 -0.7511 H 1 LIG1 0.0286 35 H -0.4948 -1.6413 3.8804 H 1 LIG1 0.0429 36 H -0.0299 -0.1901 3.0134 H 1 LIG1 0.0429 37 H 1.8156 -0.2657 1.5037 H 1 LIG1 0.0427 38 H 2.5759 -1.7739 1.0734 H 1 LIG1 0.0427 39 H -1.3919 -1.4077 -1.6499 H 1 LIG1 0.0238 40 H -1.6209 -2.8112 -0.6199 H 1 LIG1 0.0238 41 H -2.7544 -1.4844 -0.5495 H 1 LIG1 0.0238 42 H -2.8358 -1.7990 3.2878 H 1 LIG1 0.0233 43 H -2.6794 -0.1797 2.6476 H 1 LIG1 0.0233 44 H -3.4007 -1.4660 1.6674 H 1 LIG1 0.0233 45 H 1.5443 -1.8926 4.6329 H 1 LIG1 0.0434 46 H 2.3643 -0.6557 3.7160 H 1 LIG1 0.0434 47 H 3.7646 -2.5284 2.6596 H 1 LIG1 0.0410 48 H 1.1518 0.9546 -0.0226 H 1 LIG1 0.0657 49 H -3.1345 0.4908 0.4429 H 1 LIG1 0.0620 50 H 2.4620 -4.3212 4.7755 H 1 LIG1 0.0321 51 H 2.1036 -4.3811 3.0813 H 1 LIG1 0.0321 52 H -3.3988 2.9116 0.2159 H 1 LIG1 0.0619 53 H -1.4187 4.3728 -0.1121 H 1 LIG1 0.0654 54 H 3.6991 -3.4724 6.0494 H 1 LIG1 0.1493 55 H 4.1457 -5.8220 5.5666 H 1 LIG1 0.0620 56 H 4.1821 -4.6240 1.4181 H 1 LIG1 0.0620 57 H 0.8713 4.4372 -0.3578 H 1 LIG1 0.2921 58 H 5.5792 -1.3490 6.8846 H 1 LIG1 0.0577 59 H 4.8132 -2.5636 7.8886 H 1 LIG1 0.0577 60 H 6.0102 -7.3949 5.1254 H 1 LIG1 0.0618 61 H 6.0497 -6.2006 0.9849 H 1 LIG1 0.0618 62 H 6.9687 -7.5860 2.8365 H 1 LIG1 0.0618 63 H 7.0681 -5.1200 7.0463 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.9269 0.4865 -2.1897 O.3 1 LIG1 -0.5068 2 O 3.0442 -3.0956 6.4300 O.2 1 LIG1 -0.2754 3 O 5.6651 -5.1439 7.1061 O.3 1 LIG1 -0.4795 4 O 5.7211 -7.1353 5.9835 O.2 1 LIG1 -0.2492 5 N 1.7372 -1.0164 2.8236 N.3 1 LIG1 -0.3013 6 N 3.5226 -4.8048 5.0232 N.am 1 LIG1 -0.3046 7 C 0.3005 0.1487 0.4634 C.3 1 LIG1 -0.0020 8 C 0.5774 0.9335 1.7919 C.3 1 LIG1 -0.0217 9 C 1.1580 -1.1474 0.4365 C.3 1 LIG1 -0.0305 10 C 0.7490 0.0390 3.0413 C.3 1 LIG1 0.0023 11 C 1.2591 -1.9096 1.7680 C.3 1 LIG1 -0.0003 12 C -1.2063 -0.1676 0.2424 C.ar 1 LIG1 -0.0377 13 C 0.8558 1.0263 -0.6935 C.3 1 LIG1 -0.0552 14 C -0.4426 2.0521 2.0842 C.3 1 LIG1 -0.0605 15 C 1.9398 -1.7466 4.0772 C.3 1 LIG1 0.0103 16 C 3.2610 -2.5530 4.0964 C.3 1 LIG1 0.0522 17 C -1.9144 0.3065 -0.8952 C.ar 1 LIG1 -0.0165 18 C -1.9313 -0.9496 1.1760 C.ar 1 LIG1 -0.0578 19 C 4.4919 -1.6174 4.1545 C.3 1 LIG1 -0.0154 20 C 3.2606 -3.5165 5.2933 C.2 1 LIG1 0.2181 21 C -3.2790 0.0136 -1.0859 C.ar 1 LIG1 0.1171 22 C -3.2950 -1.2444 0.9893 C.ar 1 LIG1 -0.0580 23 C -3.9728 -0.7635 -0.1428 C.ar 1 LIG1 -0.0202 24 C 5.8081 -2.3468 3.9375 C.ar 1 LIG1 -0.0466 25 C 6.1842 -2.7552 2.6406 C.ar 1 LIG1 -0.0586 26 C 6.6532 -2.6307 5.0313 C.ar 1 LIG1 -0.0586 27 C 3.6439 -5.8656 6.0165 C.3 1 LIG1 0.1088 28 C 7.3943 -3.4475 2.4399 C.ar 1 LIG1 -0.0615 29 C 7.8625 -3.3240 4.8303 C.ar 1 LIG1 -0.0615 30 C 8.2330 -3.7329 3.5347 C.ar 1 LIG1 -0.0617 31 C 5.1099 -6.1358 6.3529 C.2 1 LIG1 0.3221 32 H 1.5470 1.4220 1.6814 H 1 LIG1 0.0319 33 H 0.8100 -1.8134 -0.3541 H 1 LIG1 0.0286 34 H 2.1848 -0.8950 0.1662 H 1 LIG1 0.0286 35 H -0.1981 -0.3830 3.3723 H 1 LIG1 0.0429 36 H 1.0924 0.6707 3.8617 H 1 LIG1 0.0429 37 H 1.9593 -2.7309 1.6256 H 1 LIG1 0.0427 38 H 0.3147 -2.3733 2.0448 H 1 LIG1 0.0427 39 H 0.7811 0.5182 -1.6559 H 1 LIG1 0.0238 40 H 0.3358 1.9809 -0.7753 H 1 LIG1 0.0238 41 H 1.9114 1.2630 -0.5542 H 1 LIG1 0.0238 42 H -0.1288 2.6472 2.9421 H 1 LIG1 0.0233 43 H -0.5468 2.7340 1.2408 H 1 LIG1 0.0233 44 H -1.4306 1.6527 2.3133 H 1 LIG1 0.0233 45 H 1.9729 -1.0371 4.9059 H 1 LIG1 0.0434 46 H 1.0808 -2.3930 4.2675 H 1 LIG1 0.0434 47 H 3.3269 -3.1542 3.1902 H 1 LIG1 0.0410 48 H -1.4390 0.9068 -1.6542 H 1 LIG1 0.0657 49 H -1.4663 -1.3392 2.0620 H 1 LIG1 0.0620 50 H 4.5207 -1.0793 5.1034 H 1 LIG1 0.0321 51 H 4.4127 -0.8501 3.3836 H 1 LIG1 0.0321 52 H -3.8218 -1.8412 1.7192 H 1 LIG1 0.0619 53 H -5.0193 -0.9919 -0.2819 H 1 LIG1 0.0654 54 H 3.6984 -5.0608 4.0626 H 1 LIG1 0.1493 55 H 5.5424 -2.5425 1.7981 H 1 LIG1 0.0620 56 H 6.3709 -2.3273 6.0290 H 1 LIG1 0.0620 57 H -4.8369 0.2346 -2.2233 H 1 LIG1 0.2921 58 H 3.0979 -5.6187 6.9282 H 1 LIG1 0.0577 59 H 3.1959 -6.7749 5.6153 H 1 LIG1 0.0577 60 H 7.6783 -3.7609 1.4461 H 1 LIG1 0.0618 61 H 8.5048 -3.5434 5.6703 H 1 LIG1 0.0618 62 H 9.1602 -4.2651 3.3806 H 1 LIG1 0.0618 63 H 6.5721 -5.3144 7.3068 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3186 0.6501 -3.0033 O.3 1 LIG1 -0.5068 2 O 3.8681 -2.4717 6.6675 O.2 1 LIG1 -0.2754 3 O 6.4520 -4.6552 6.9393 O.3 1 LIG1 -0.4795 4 O 5.9658 -6.8619 6.5881 O.2 1 LIG1 -0.2492 5 N 1.2897 -1.2972 3.3500 N.3 1 LIG1 -0.3013 6 N 3.6616 -4.5622 5.8211 N.am 1 LIG1 -0.3046 7 C -1.0427 -0.6487 1.5928 C.3 1 LIG1 -0.0020 8 C -0.1171 0.4243 2.2514 C.3 1 LIG1 -0.0217 9 C -0.2393 -1.9747 1.5379 C.3 1 LIG1 -0.0305 10 C 0.5149 -0.0748 3.5701 C.3 1 LIG1 0.0023 11 C 0.3962 -2.3617 2.8864 C.3 1 LIG1 -0.0003 12 C -1.4133 -0.2304 0.1487 C.ar 1 LIG1 -0.0377 13 C -2.3086 -0.8861 2.4641 C.3 1 LIG1 -0.0552 14 C -0.7891 1.7966 2.4478 C.3 1 LIG1 -0.0605 15 C 1.9544 -1.6735 4.5998 C.3 1 LIG1 0.0103 16 C 3.1349 -2.6509 4.3833 C.3 1 LIG1 0.0522 17 C -0.3886 0.0252 -0.7971 C.ar 1 LIG1 -0.0165 18 C -2.7587 -0.0885 -0.2801 C.ar 1 LIG1 -0.0578 19 C 4.3188 -1.9565 3.6690 C.3 1 LIG1 -0.0154 20 C 3.5845 -3.2251 5.7357 C.2 1 LIG1 0.2181 21 C -0.6909 0.4107 -2.1173 C.ar 1 LIG1 0.1171 22 C -3.0629 0.2969 -1.6000 C.ar 1 LIG1 -0.0580 23 C -2.0309 0.5479 -2.5207 C.ar 1 LIG1 -0.0202 24 C 5.4012 -2.9271 3.2243 C.ar 1 LIG1 -0.0466 25 C 5.1987 -3.7395 2.0889 C.ar 1 LIG1 -0.0586 26 C 6.6066 -3.0305 3.9506 C.ar 1 LIG1 -0.0586 27 C 4.1351 -5.3059 6.9828 C.3 1 LIG1 0.1088 28 C 6.1924 -4.6528 1.6860 C.ar 1 LIG1 -0.0615 29 C 7.5995 -3.9446 3.5480 C.ar 1 LIG1 -0.0615 30 C 7.3924 -4.7562 2.4160 C.ar 1 LIG1 -0.0617 31 C 5.5988 -5.7115 6.8140 C.2 1 LIG1 0.3221 32 H 0.7269 0.6008 1.5848 H 1 LIG1 0.0319 33 H -0.8779 -2.7852 1.1847 H 1 LIG1 0.0286 34 H 0.5712 -1.9037 0.8125 H 1 LIG1 0.0286 35 H -0.2419 -0.2346 4.3387 H 1 LIG1 0.0429 36 H 1.1818 0.7005 3.9500 H 1 LIG1 0.0429 37 H 0.9502 -3.2881 2.7452 H 1 LIG1 0.0427 38 H -0.3675 -2.5722 3.6356 H 1 LIG1 0.0427 39 H -2.9190 -1.6962 2.0636 H 1 LIG1 0.0238 40 H -2.0707 -1.1599 3.4902 H 1 LIG1 0.0238 41 H -2.9393 0.0008 2.5229 H 1 LIG1 0.0238 42 H -0.0646 2.5348 2.7925 H 1 LIG1 0.0233 43 H -1.2151 2.1732 1.5178 H 1 LIG1 0.0233 44 H -1.5856 1.7563 3.1905 H 1 LIG1 0.0233 45 H 2.3497 -0.7767 5.0802 H 1 LIG1 0.0434 46 H 1.2210 -2.0894 5.2933 H 1 LIG1 0.0434 47 H 2.8006 -3.4848 3.7670 H 1 LIG1 0.0410 48 H 0.6501 -0.0734 -0.5198 H 1 LIG1 0.0657 49 H -3.5903 -0.2687 0.3824 H 1 LIG1 0.0620 50 H 3.9627 -1.4346 2.7801 H 1 LIG1 0.0321 51 H 4.7541 -1.1862 4.3077 H 1 LIG1 0.0321 52 H -4.0935 0.4000 -1.9062 H 1 LIG1 0.0619 53 H -2.2718 0.8431 -3.5314 H 1 LIG1 0.0654 54 H 3.4196 -5.1035 5.0040 H 1 LIG1 0.1493 55 H 4.2782 -3.6670 1.5279 H 1 LIG1 0.0620 56 H 6.7684 -2.4168 4.8249 H 1 LIG1 0.0620 57 H 0.0097 0.9025 -3.8598 H 1 LIG1 0.2921 58 H 4.0187 -4.7253 7.8990 H 1 LIG1 0.0577 59 H 3.5266 -6.2032 7.0969 H 1 LIG1 0.0577 60 H 6.0334 -5.2750 0.8176 H 1 LIG1 0.0618 61 H 8.5190 -4.0242 4.1087 H 1 LIG1 0.0618 62 H 8.1536 -5.4576 2.1076 H 1 LIG1 0.0618 63 H 7.3544 -4.9113 6.8295 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.9674 1.4224 -1.8590 O.3 1 LIG1 -0.5068 2 O 4.7096 -1.7440 6.2537 O.2 1 LIG1 -0.2754 3 O 6.5512 -4.5036 6.9720 O.3 1 LIG1 -0.4795 4 O 5.3869 -6.4009 7.4953 O.2 1 LIG1 -0.2492 5 N 1.8851 -0.7892 3.0689 N.3 1 LIG1 -0.3013 6 N 3.7249 -3.7835 6.2402 N.am 1 LIG1 -0.3046 7 C -0.4974 0.0769 1.4810 C.3 1 LIG1 -0.0020 8 C -0.1527 -1.4134 1.8016 C.3 1 LIG1 -0.0217 9 C 0.8174 0.8896 1.6123 C.3 1 LIG1 -0.0305 10 C 0.6413 -1.5638 3.1186 C.3 1 LIG1 0.0023 11 C 1.5655 0.6318 2.9336 C.3 1 LIG1 -0.0003 12 C -1.0232 0.2099 0.0306 C.ar 1 LIG1 -0.0377 13 C -1.5157 0.6362 2.5145 C.3 1 LIG1 -0.0552 14 C -1.3710 -2.3561 1.7831 C.3 1 LIG1 -0.0605 15 C 2.6796 -0.9857 4.2836 C.3 1 LIG1 0.0103 16 C 3.4497 -2.3285 4.2895 C.3 1 LIG1 0.0522 17 C -2.2909 0.7733 -0.2696 C.ar 1 LIG1 -0.0165 18 C -0.2278 -0.2406 -1.0529 C.ar 1 LIG1 -0.0578 19 C 4.5848 -2.3332 3.2381 C.3 1 LIG1 -0.0154 20 C 4.0156 -2.5929 5.6933 C.2 1 LIG1 0.2181 21 C -2.7436 0.8774 -1.5997 C.ar 1 LIG1 0.1171 22 C -0.6784 -0.1373 -2.3825 C.ar 1 LIG1 -0.0580 23 C -1.9380 0.4216 -2.6584 C.ar 1 LIG1 -0.0202 24 C 5.2110 -3.7045 3.0408 C.ar 1 LIG1 -0.0466 25 C 4.5276 -4.6936 2.3026 C.ar 1 LIG1 -0.0586 26 C 6.4703 -3.9997 3.6048 C.ar 1 LIG1 -0.0586 27 C 4.2209 -4.2638 7.5247 C.3 1 LIG1 0.1088 28 C 5.0973 -5.9707 2.1343 C.ar 1 LIG1 -0.0615 29 C 7.0390 -5.2772 3.4372 C.ar 1 LIG1 -0.0615 30 C 6.3525 -6.2630 2.7024 C.ar 1 LIG1 -0.0617 31 C 5.4268 -5.1834 7.3370 C.2 1 LIG1 0.3221 32 H 0.5183 -1.7818 1.0257 H 1 LIG1 0.0319 33 H 1.5048 0.6420 0.8035 H 1 LIG1 0.0286 34 H 0.6120 1.9554 1.5058 H 1 LIG1 0.0286 35 H 0.8679 -2.6194 3.2585 H 1 LIG1 0.0429 36 H 0.0401 -1.2649 3.9777 H 1 LIG1 0.0429 37 H 0.9883 0.9781 3.7915 H 1 LIG1 0.0427 38 H 2.4898 1.2110 2.9271 H 1 LIG1 0.0427 39 H -1.6979 1.6996 2.3553 H 1 LIG1 0.0238 40 H -2.4781 0.1275 2.4602 H 1 LIG1 0.0238 41 H -1.1742 0.5346 3.5427 H 1 LIG1 0.0238 42 H -1.0566 -3.3948 1.8874 H 1 LIG1 0.0233 43 H -2.0605 -2.1449 2.6002 H 1 LIG1 0.0233 44 H -1.9252 -2.2799 0.8475 H 1 LIG1 0.0233 45 H 3.4132 -0.1819 4.3658 H 1 LIG1 0.0434 46 H 2.0352 -0.8978 5.1604 H 1 LIG1 0.0434 47 H 2.7593 -3.1382 4.0559 H 1 LIG1 0.0410 48 H -2.9473 1.1386 0.5041 H 1 LIG1 0.0657 49 H 0.7456 -0.6733 -0.8784 H 1 LIG1 0.0620 50 H 4.1982 -2.0087 2.2714 H 1 LIG1 0.0321 51 H 5.3573 -1.6098 3.5038 H 1 LIG1 0.0321 52 H -0.0549 -0.4877 -3.1918 H 1 LIG1 0.0619 53 H -2.2798 0.4989 -3.6802 H 1 LIG1 0.0654 54 H 3.1566 -4.4240 5.7054 H 1 LIG1 0.1493 55 H 3.5627 -4.4758 1.8684 H 1 LIG1 0.0620 56 H 6.9984 -3.2507 4.1768 H 1 LIG1 0.0620 57 H -4.1762 1.4463 -2.7801 H 1 LIG1 0.2921 58 H 4.4907 -3.4344 8.1802 H 1 LIG1 0.0577 59 H 3.4246 -4.8161 8.0240 H 1 LIG1 0.0577 60 H 4.5707 -6.7266 1.5706 H 1 LIG1 0.0618 61 H 8.0010 -5.5011 3.8739 H 1 LIG1 0.0618 62 H 6.7884 -7.2429 2.5744 H 1 LIG1 0.0618 63 H 7.2917 -5.0777 6.8532 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 ar 54 25 28 ar 55 25 55 1 56 26 29 ar 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 ar 62 28 60 1 63 29 30 ar 64 29 61 1 65 30 62 1 @MOLECULE ALVIMOPAN 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8014 3.8520 1.0140 O.3 1 LIG1 -0.5068 2 O 3.1843 -1.9150 5.9427 O.2 1 LIG1 -0.2754 3 O 7.1223 -4.0114 6.4462 O.3 1 LIG1 -0.4795 4 O 5.8487 -3.3286 8.2192 O.2 1 LIG1 -0.2492 5 N 2.0047 -1.5607 1.7337 N.3 1 LIG1 -0.3013 6 N 5.2446 -2.2088 5.0660 N.am 1 LIG1 -0.3046 7 C -0.3089 -1.0003 -0.1177 C.3 1 LIG1 -0.0020 8 C -0.2688 -2.1305 0.9696 C.3 1 LIG1 -0.0217 9 C 1.1825 -0.6591 -0.4175 C.3 1 LIG1 -0.0305 10 C 0.6187 -1.7385 2.1690 C.3 1 LIG1 0.0023 11 C 2.0568 -0.4131 0.8332 C.3 1 LIG1 -0.0003 12 C -1.1584 0.2357 0.2891 C.ar 1 LIG1 -0.0377 13 C -0.8851 -1.5694 -1.4380 C.3 1 LIG1 -0.0552 14 C -1.6205 -2.6595 1.4863 C.3 1 LIG1 -0.0605 15 C 2.8910 -1.3134 2.8730 C.3 1 LIG1 0.0103 16 C 3.2522 -2.6021 3.6495 C.3 1 LIG1 0.0522 17 C -0.5900 1.5228 0.4780 C.ar 1 LIG1 -0.0165 18 C -2.5662 0.1244 0.4203 C.ar 1 LIG1 -0.0578 19 C 4.0953 -3.5843 2.7928 C.3 1 LIG1 -0.0154 20 C 3.9035 -2.2144 4.9899 C.2 1 LIG1 0.2181 21 C -1.3838 2.6316 0.8315 C.ar 1 LIG1 0.1171 22 C -3.3639 1.2289 0.7742 C.ar 1 LIG1 -0.0580 23 C -2.7728 2.4849 0.9884 C.ar 1 LIG1 -0.0202 24 C 4.2755 -4.9556 3.4258 C.ar 1 LIG1 -0.0466 25 C 3.1648 -5.8098 3.5937 C.ar 1 LIG1 -0.0586 26 C 5.5534 -5.3858 3.8421 C.ar 1 LIG1 -0.0586 27 C 6.0131 -1.8859 6.2632 C.3 1 LIG1 0.1088 28 C 3.3288 -7.0781 4.1839 C.ar 1 LIG1 -0.0615 29 C 5.7170 -6.6537 4.4330 C.ar 1 LIG1 -0.0615 30 C 4.6047 -7.4998 4.6051 C.ar 1 LIG1 -0.0617 31 C 6.3002 -3.1365 7.0931 C.2 1 LIG1 0.3221 32 H 0.2149 -2.9933 0.5073 H 1 LIG1 0.0319 33 H 1.6378 -1.4978 -0.9470 H 1 LIG1 0.0286 34 H 1.2594 0.1791 -1.1107 H 1 LIG1 0.0286 35 H 0.5645 -2.5317 2.9127 H 1 LIG1 0.0429 36 H 0.2438 -0.8331 2.6495 H 1 LIG1 0.0429 37 H 1.7608 0.4822 1.3776 H 1 LIG1 0.0427 38 H 3.0867 -0.2533 0.5117 H 1 LIG1 0.0427 39 H -0.8593 -0.8200 -2.2301 H 1 LIG1 0.0238 40 H -0.3146 -2.4300 -1.7891 H 1 LIG1 0.0238 41 H -1.9181 -1.9003 -1.3440 H 1 LIG1 0.0238 42 H -1.4703 -3.5407 2.1107 H 1 LIG1 0.0233 43 H -2.1381 -1.9250 2.1026 H 1 LIG1 0.0233 44 H -2.2804 -2.9615 0.6740 H 1 LIG1 0.0233 45 H 3.8228 -0.8751 2.5115 H 1 LIG1 0.0434 46 H 2.4405 -0.5678 3.5312 H 1 LIG1 0.0434 47 H 2.3300 -3.1128 3.9221 H 1 LIG1 0.0410 48 H 0.4615 1.7065 0.3401 H 1 LIG1 0.0657 49 H -3.0647 -0.8158 0.2469 H 1 LIG1 0.0620 50 H 5.0657 -3.1521 2.5447 H 1 LIG1 0.0321 51 H 3.6018 -3.7467 1.8341 H 1 LIG1 0.0321 52 H -4.4327 1.1115 0.8758 H 1 LIG1 0.0619 53 H -3.3878 3.3310 1.2579 H 1 LIG1 0.0654 54 H 5.7696 -2.4724 4.2453 H 1 LIG1 0.1493 55 H 2.1833 -5.4930 3.2723 H 1 LIG1 0.0620 56 H 6.4127 -4.7436 3.7161 H 1 LIG1 0.0620 57 H -1.4194 4.5281 1.2455 H 1 LIG1 0.2921 58 H 6.9585 -1.4329 5.9643 H 1 LIG1 0.0577 59 H 5.4883 -1.1505 6.8748 H 1 LIG1 0.0577 60 H 2.4755 -7.7275 4.3133 H 1 LIG1 0.0618 61 H 6.6963 -6.9769 4.7540 H 1 LIG1 0.0618 62 H 4.7301 -8.4722 5.0581 H 1 LIG1 0.0618 63 H 7.2936 -4.7834 6.9629 H 1 LIG1 0.2951 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 am 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 ar 28 12 18 ar 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 ar 42 17 48 1 43 18 22 ar 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 ar 49 22 23 ar 50 22 52 1 51 23 53 1 52 24 25 ar 53 24 26 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0.0621 18 H2*1 3.1743 1.3606 0.5520 H 1 LIG1 0.0335 19 H2*2 2.7015 0.3348 -0.8167 H 1 LIG1 0.0335 20 H4* 0.1383 -0.5500 -0.7127 H 1 LIG1 0.0646 21 H1* 1.5402 2.2278 -1.5731 H 1 LIG1 0.0841 22 H5*1 -0.9576 -0.9556 1.6684 H 1 LIG1 0.0584 23 H5*2 -1.3794 0.7480 1.6243 H 1 LIG1 0.0584 24 H3* 2.7414 -1.1927 1.4779 H 1 LIG1 0.2099 25 H -0.0514 2.7914 1.6767 H 1 LIG1 0.1032 26 H5* -2.9923 -0.6206 0.7488 H 1 LIG1 0.2095 27 H 1.3309 6.9742 3.1031 H 1 LIG1 0.1452 28 H 2.5693 7.4603 2.0646 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* -0.0180 1.5127 -0.1749 O.3 1 LIG1 -0.3483 2 O3* 1.5224 0.0488 1.9209 O.3 1 LIG1 -0.3890 3 O5* -2.2265 -0.6428 0.0128 O.3 1 LIG1 -0.3924 4 O 2.9462 4.0935 -1.2859 O.2 1 LIG1 -0.2443 5 N 1.4653 3.3073 0.2896 N.ar 1 LIG1 -0.2560 6 N 2.5602 5.4372 0.5509 N.ar 1 LIG1 -0.1594 7 N 1.0415 4.6176 2.2497 N.ar 1 LIG1 -0.2047 8 N 2.1435 6.6987 2.4017 N.pl3 1 LIG1 -0.3273 9 C3* 1.4874 -0.1103 0.5149 C.3 1 LIG1 0.0876 10 C2* 2.2930 0.9815 -0.1679 C.3 1 LIG1 0.0214 11 C4* 0.0773 0.0986 -0.0517 C.3 1 LIG1 0.1100 12 C1* 1.2326 2.0406 -0.5029 C.3 1 LIG1 0.1437 13 C5* -1.0697 -0.4683 0.8036 C.3 1 LIG1 0.0729 14 C 2.3668 4.2826 -0.2163 C.ar 1 LIG1 0.3545 15 C 0.8257 3.5347 1.5729 C.ar 1 LIG1 0.1056 16 C 1.9242 5.5453 1.6814 C.ar 1 LIG1 0.2184 17 H3* 1.8711 -1.1029 0.2766 H 1 LIG1 0.0621 18 H2*1 3.1058 1.3802 0.4415 H 1 LIG1 0.0335 19 H2*2 2.7137 0.6158 -1.1052 H 1 LIG1 0.0335 20 H4* 0.0490 -0.3348 -1.0535 H 1 LIG1 0.0646 21 H1* 1.2275 2.3303 -1.5551 H 1 LIG1 0.0841 22 H5*1 -0.7941 -1.4467 1.1983 H 1 LIG1 0.0584 23 H5*2 -1.2865 0.1775 1.6552 H 1 LIG1 0.0584 24 H3* 1.2033 0.9127 2.1319 H 1 LIG1 0.2099 25 H 0.1655 2.7388 1.9197 H 1 LIG1 0.1032 26 H5* -2.9147 -0.9922 0.5581 H 1 LIG1 0.2095 27 H 1.7033 6.8870 3.2901 H 1 LIG1 0.1452 28 H 2.7580 7.4373 2.0930 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* -0.4383 1.7785 0.3169 O.3 1 LIG1 -0.3483 2 O3* 1.6341 -0.9195 1.4942 O.3 1 LIG1 -0.3890 3 O5* -0.6495 -1.0457 -0.5647 O.3 1 LIG1 -0.3924 4 O 2.7507 3.8081 -1.3162 O.2 1 LIG1 -0.2443 5 N 1.2821 3.4415 0.4170 N.ar 1 LIG1 -0.2560 6 N 2.7232 5.3745 0.3778 N.ar 1 LIG1 -0.1594 7 N 1.1917 5.0208 2.2188 N.ar 1 LIG1 -0.2047 8 N 2.6426 6.8768 2.0882 N.pl3 1 LIG1 -0.3273 9 C3* 1.2437 0.4266 1.3067 C.3 1 LIG1 0.0876 10 C2* 1.7745 1.0120 0.0140 C.3 1 LIG1 0.0214 11 C4* -0.2731 0.6547 1.1846 C.3 1 LIG1 0.1100 12 C1* 0.7904 2.1617 -0.2355 C.3 1 LIG1 0.1437 13 C5* -1.1390 -0.5068 0.6477 C.3 1 LIG1 0.0729 14 C 2.2900 4.1975 -0.2429 C.ar 1 LIG1 0.3545 15 C 0.7569 3.9249 1.6830 C.ar 1 LIG1 0.1056 16 C 2.1853 5.7114 1.5136 C.ar 1 LIG1 0.2184 17 H3* 1.6266 1.0146 2.1419 H 1 LIG1 0.0621 18 H2*1 2.8097 1.3497 0.0722 H 1 LIG1 0.0335 19 H2*2 1.6857 0.3003 -0.8075 H 1 LIG1 0.0335 20 H4* -0.6667 0.9282 2.1642 H 1 LIG1 0.0646 21 H1* 0.6557 2.4073 -1.2902 H 1 LIG1 0.0841 22 H5*1 -1.1705 -1.3108 1.3834 H 1 LIG1 0.0584 23 H5*2 -2.1670 -0.1746 0.5014 H 1 LIG1 0.0584 24 H3* 2.5780 -0.9596 1.5139 H 1 LIG1 0.2099 25 H -0.0146 3.3090 2.1451 H 1 LIG1 0.1032 26 H5* -1.2040 -1.7673 -0.8190 H 1 LIG1 0.2095 27 H 2.2954 7.2327 2.9664 H 1 LIG1 0.1452 28 H 3.3551 7.4581 1.6724 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* -0.4452 1.7165 0.1150 O.3 1 LIG1 -0.3483 2 O3* 2.0021 0.6569 2.0240 O.3 1 LIG1 -0.3890 3 O5* -0.9518 -1.1815 -0.4212 O.3 1 LIG1 -0.3924 4 O 2.9466 3.7020 -1.2024 O.2 1 LIG1 -0.2443 5 N 1.2903 3.3611 0.3603 N.ar 1 LIG1 -0.2560 6 N 2.8822 5.1611 0.5817 N.ar 1 LIG1 -0.1594 7 N 1.0954 4.8983 2.1922 N.ar 1 LIG1 -0.2047 8 N 2.7382 6.5839 2.3546 N.pl3 1 LIG1 -0.3273 9 C3* 1.2579 0.2327 0.8978 C.3 1 LIG1 0.0876 10 C2* 1.7214 0.9695 -0.3470 C.3 1 LIG1 0.0214 11 C4* -0.2188 0.6463 1.0352 C.3 1 LIG1 0.1100 12 C1* 0.7629 2.1672 -0.4226 C.3 1 LIG1 0.1437 13 C5* -1.2472 -0.4672 0.7627 C.3 1 LIG1 0.0729 14 C 2.4172 4.0640 -0.1516 C.ar 1 LIG1 0.3545 15 C 0.6310 3.8735 1.5514 C.ar 1 LIG1 0.1056 16 C 2.2405 5.5035 1.6602 C.ar 1 LIG1 0.2184 17 H3* 1.3880 -0.8453 0.7974 H 1 LIG1 0.0621 18 H2*1 2.7742 1.2516 -0.3369 H 1 LIG1 0.0335 19 H2*2 1.5444 0.3491 -1.2263 H 1 LIG1 0.0335 20 H4* -0.4086 1.0290 2.0391 H 1 LIG1 0.0646 21 H1* 0.6079 2.5464 -1.4341 H 1 LIG1 0.0841 22 H5*1 -1.2459 -1.1774 1.5900 H 1 LIG1 0.0584 23 H5*2 -2.2538 -0.0528 0.7000 H 1 LIG1 0.0584 24 H3* 1.9318 1.5969 2.0930 H 1 LIG1 0.2099 25 H -0.2695 3.3464 1.8653 H 1 LIG1 0.1032 26 H5* -1.6144 -1.8436 -0.5472 H 1 LIG1 0.2095 27 H 2.3185 6.9367 3.2019 H 1 LIG1 0.1452 28 H 3.5559 7.1002 2.0660 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.5303 1.1355 1.4490 O.3 1 LIG1 -0.3483 2 O3* 0.9634 -0.2762 -1.7844 O.3 1 LIG1 -0.3890 3 O5* -2.3109 0.0694 0.9918 O.3 1 LIG1 -0.3924 4 O 3.9923 3.3467 1.0910 O.2 1 LIG1 -0.2443 5 N 1.6983 3.1865 1.0579 N.ar 1 LIG1 -0.2560 6 N 2.8086 5.3245 0.9690 N.ar 1 LIG1 -0.1594 7 N 0.3914 5.1923 0.9365 N.ar 1 LIG1 -0.2047 8 N 1.5715 7.2335 0.8484 N.pl3 1 LIG1 -0.3273 9 C3* 1.1883 -0.0299 -0.4113 C.3 1 LIG1 0.0876 10 C2* 2.2014 1.0822 -0.2168 C.3 1 LIG1 0.0214 11 C4* -0.0454 0.5361 0.2912 C.3 1 LIG1 0.1100 12 C1* 1.7833 1.6748 1.1381 C.3 1 LIG1 0.1437 13 C5* -1.0663 -0.5338 0.7066 C.3 1 LIG1 0.0729 14 C 2.9095 3.9307 1.0428 C.ar 1 LIG1 0.3545 15 C 0.4328 3.8995 1.0046 C.ar 1 LIG1 0.1056 16 C 1.6231 5.8590 0.9214 C.ar 1 LIG1 0.2184 17 H3* 1.5290 -0.9394 0.0858 H 1 LIG1 0.0621 18 H2*1 3.2335 0.7313 -0.1923 H 1 LIG1 0.0335 19 H2*2 2.1030 1.8402 -0.9965 H 1 LIG1 0.0335 20 H4* -0.5067 1.3023 -0.3354 H 1 LIG1 0.0646 21 H1* 2.4765 1.4589 1.9530 H 1 LIG1 0.0841 22 H5*1 -1.2235 -1.2382 -0.1108 H 1 LIG1 0.0584 23 H5*2 -0.7139 -1.1063 1.5652 H 1 LIG1 0.0584 24 H3* 1.7710 -0.5755 -2.1737 H 1 LIG1 0.2099 25 H -0.4655 3.2822 1.0252 H 1 LIG1 0.1032 26 H5* -2.9250 -0.6064 1.2350 H 1 LIG1 0.2095 27 H 0.7066 7.7519 0.8073 H 1 LIG1 0.1452 28 H 2.3928 7.8196 0.8313 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.6424 1.0950 1.3455 O.3 1 LIG1 -0.3483 2 O3* 1.4965 -1.1427 -0.3522 O.3 1 LIG1 -0.3890 3 O5* -2.3038 0.1830 1.0684 O.3 1 LIG1 -0.3924 4 O 3.9802 3.4203 0.6173 O.2 1 LIG1 -0.2443 5 N 1.7162 3.2014 0.9600 N.ar 1 LIG1 -0.2560 6 N 2.7627 5.3698 0.8257 N.ar 1 LIG1 -0.1594 7 N 0.3820 5.1766 1.2193 N.ar 1 LIG1 -0.2047 8 N 1.4958 7.2496 1.0495 N.pl3 1 LIG1 -0.3273 9 C3* 1.0333 0.1447 -0.7151 C.3 1 LIG1 0.0876 10 C2* 2.1174 1.1859 -0.4968 C.3 1 LIG1 0.0214 11 C4* -0.0850 0.6254 0.2143 C.3 1 LIG1 0.1100 12 C1* 1.8397 1.6890 0.9322 C.3 1 LIG1 0.1437 13 C5* -1.1209 -0.4397 0.6131 C.3 1 LIG1 0.0729 14 C 2.8958 3.9772 0.7900 C.ar 1 LIG1 0.3545 15 C 0.4537 3.8836 1.1931 C.ar 1 LIG1 0.1056 16 C 1.5803 5.8750 1.0249 C.ar 1 LIG1 0.2184 17 H3* 0.7073 0.1118 -1.7552 H 1 LIG1 0.0621 18 H2*1 3.1316 0.7946 -0.5876 H 1 LIG1 0.0335 19 H2*2 1.9964 2.0039 -1.2087 H 1 LIG1 0.0335 20 H4* -0.5835 1.4689 -0.2673 H 1 LIG1 0.0646 21 H1* 2.6274 1.4496 1.6488 H 1 LIG1 0.0841 22 H5*1 -1.3839 -1.0488 -0.2523 H 1 LIG1 0.0584 23 H5*2 -0.7279 -1.1112 1.3772 H 1 LIG1 0.0584 24 H3* 1.7653 -1.1179 0.5538 H 1 LIG1 0.2099 25 H -0.4163 3.2440 1.3427 H 1 LIG1 0.1032 26 H5* -2.9256 -0.4880 1.3058 H 1 LIG1 0.2095 27 H 0.6301 7.7468 1.1975 H 1 LIG1 0.1452 28 H 2.2917 7.8569 0.9225 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 1.1899 0.9298 1.7242 O.3 1 LIG1 -0.3483 2 O3* 0.5327 -0.9043 -1.3034 O.3 1 LIG1 -0.3890 3 O5* -1.4285 0.8281 0.2765 O.3 1 LIG1 -0.3924 4 O 3.9372 3.5357 0.2045 O.2 1 LIG1 -0.2443 5 N 1.8072 3.0941 0.9532 N.ar 1 LIG1 -0.2560 6 N 2.6092 5.3529 0.7175 N.ar 1 LIG1 -0.1594 7 N 0.3457 4.9220 1.4626 N.ar 1 LIG1 -0.2047 8 N 1.2324 7.0957 1.2249 N.pl3 1 LIG1 -0.3273 9 C3* 1.3247 -0.3279 -0.2835 C.3 1 LIG1 0.0876 10 C2* 1.6911 1.1119 -0.5734 C.3 1 LIG1 0.0214 11 C4* 0.6477 -0.2326 1.0962 C.3 1 LIG1 0.1100 12 C1* 2.0300 1.6051 0.8331 C.3 1 LIG1 0.1437 13 C5* -0.8950 -0.1524 1.1446 C.3 1 LIG1 0.0729 14 C 2.8595 3.9807 0.5997 C.ar 1 LIG1 0.3545 15 C 0.5310 3.6429 1.3740 C.ar 1 LIG1 0.1056 16 C 1.4331 5.7369 1.1218 C.ar 1 LIG1 0.2184 17 H3* 2.2428 -0.9097 -0.1885 H 1 LIG1 0.0621 18 H2*1 2.5369 1.2295 -1.2514 H 1 LIG1 0.0335 19 H2*2 0.8370 1.6682 -0.9626 H 1 LIG1 0.0335 20 H4* 0.9478 -1.0960 1.6912 H 1 LIG1 0.0646 21 H1* 3.0633 1.4093 1.1251 H 1 LIG1 0.0841 22 H5*1 -1.3189 -1.1153 0.8588 H 1 LIG1 0.0584 23 H5*2 -1.2310 0.0492 2.1620 H 1 LIG1 0.0584 24 H3* 1.0170 -0.8749 -2.1143 H 1 LIG1 0.2099 25 H -0.2448 2.9120 1.6034 H 1 LIG1 0.1032 26 H5* -2.3716 0.7919 0.3246 H 1 LIG1 0.2095 27 H 0.3601 7.5033 1.5271 H 1 LIG1 0.1452 28 H 1.9415 7.7796 1.0059 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE DECITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.9118 1.0431 1.5880 O.3 1 LIG1 -0.3483 2 O3* 1.9960 -1.1439 -0.5781 O.3 1 LIG1 -0.3890 3 O5* -1.7602 0.6594 0.3077 O.3 1 LIG1 -0.3924 4 O 4.0049 3.4012 0.5833 O.2 1 LIG1 -0.2443 5 N 1.7355 3.1387 0.8722 N.ar 1 LIG1 -0.2560 6 N 2.7646 5.3146 0.9360 N.ar 1 LIG1 -0.1594 7 N 0.3687 5.0780 1.1990 N.ar 1 LIG1 -0.2047 8 N 1.4734 7.1620 1.2691 N.pl3 1 LIG1 -0.3273 9 C3* 0.9411 -0.2097 -0.4493 C.3 1 LIG1 0.0876 10 C2* 1.4554 1.1982 -0.6900 C.3 1 LIG1 0.0214 11 C4* 0.4354 -0.1689 1.0072 C.3 1 LIG1 0.1100 12 C1* 1.8264 1.6391 0.7238 C.3 1 LIG1 0.1437 13 C5* -1.0937 -0.2319 1.1800 C.3 1 LIG1 0.0729 14 C 2.9124 3.9305 0.7869 C.ar 1 LIG1 0.3545 15 C 0.4552 3.7918 1.0719 C.ar 1 LIG1 0.1056 16 C 1.5699 5.7954 1.1259 C.ar 1 LIG1 0.2184 17 H3* 0.1614 -0.4807 -1.1620 H 1 LIG1 0.0621 18 H2*1 2.3059 1.2669 -1.3694 H 1 LIG1 0.0335 19 H2*2 0.6482 1.8271 -1.0679 H 1 LIG1 0.0335 20 H4* 0.8710 -0.9899 1.5792 H 1 LIG1 0.0646 21 H1* 2.8287 1.3296 1.0233 H 1 LIG1 0.0841 22 H5*1 -1.4461 -1.2401 0.9607 H 1 LIG1 0.0584 23 H5*2 -1.3728 -0.0133 2.2111 H 1 LIG1 0.0584 24 H3* 2.6725 -0.9238 0.0440 H 1 LIG1 0.2099 25 H -0.4092 3.1267 1.1018 H 1 LIG1 0.1032 26 H5* -2.6910 0.5856 0.4548 H 1 LIG1 0.2095 27 H 0.5979 7.6407 1.4199 H 1 LIG1 0.1452 28 H 2.2695 7.7812 1.2340 H 1 LIG1 0.1452 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 9 1 5 3 13 1 6 3 26 1 7 4 14 2 8 5 14 ar 9 5 15 ar 10 5 12 1 11 6 14 ar 12 6 16 ar 13 7 15 ar 14 7 16 ar 15 8 16 1 16 8 27 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 17 1 21 10 12 1 22 10 18 1 23 10 19 1 24 11 13 1 25 11 20 1 26 12 21 1 27 13 22 1 28 13 23 1 29 15 25 1 @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1962 1.5553 0.4029 O.3 1 LIG1 -0.3910 2 O -3.6091 -0.1206 -0.7488 O.3 1 LIG1 -0.3943 3 O 3.5995 -6.5857 -0.6151 O.2 1 LIG1 -0.2633 4 N 0.8948 -3.0351 0.4790 N.ar 1 LIG1 -0.3090 5 N 1.7952 -4.4713 2.3160 N.ar 1 LIG1 -0.3122 6 N 1.8776 -4.1573 -1.2350 N.ar 1 LIG1 -0.2286 7 N 3.1920 -6.2972 1.6556 N.ar 1 LIG1 -0.1756 8 N 2.7067 -5.8999 3.9139 N.pl3 1 LIG1 -0.3289 9 C 0.1184 -2.0362 1.2021 C.3 1 LIG1 0.0607 10 C -1.3923 -0.3057 0.2663 C.3 1 LIG1 0.0310 11 C 0.0635 0.1693 0.1646 C.3 1 LIG1 0.0660 12 C 0.8170 -0.6664 1.2051 C.3 1 LIG1 -0.0014 13 C -1.2472 -1.7868 0.5854 C.2 1 LIG1 -0.0462 14 C -2.2248 0.0299 -0.9893 C.3 1 LIG1 0.0531 15 C 1.6266 -4.0894 1.0002 C.ar 1 LIG1 0.1468 16 C -2.1424 -2.7564 0.3244 C.2 1 LIG1 -0.0971 17 C 1.1007 -3.1403 -0.8516 C.ar 1 LIG1 0.0989 18 C 2.2097 -4.7616 -0.0260 C.ar 1 LIG1 0.1720 19 C 3.0587 -5.9558 0.2918 C.ar 1 LIG1 0.3021 20 C 2.5914 -5.5865 2.5771 C.ar 1 LIG1 0.1952 21 H -0.0201 -2.3819 2.2271 H 1 LIG1 0.0576 22 H -1.8447 0.1659 1.1408 H 1 LIG1 0.0394 23 H 0.4557 -0.0560 -0.8284 H 1 LIG1 0.0601 24 H 0.7010 -0.2147 2.1917 H 1 LIG1 0.0313 25 H 1.8873 -0.7239 1.0011 H 1 LIG1 0.0313 26 H -2.0543 1.0664 -1.2819 H 1 LIG1 0.0564 27 H -1.9263 -0.5920 -1.8340 H 1 LIG1 0.0564 28 H -1.9284 -3.7856 0.5730 H 1 LIG1 0.0535 29 H -3.0970 -2.5486 -0.1335 H 1 LIG1 0.0535 30 H 1.1096 1.7884 0.3343 H 1 LIG1 0.2098 31 H 0.6675 -2.4519 -1.5623 H 1 LIG1 0.1029 32 H 1.3421 -3.9391 3.0440 H 1 LIG1 0.1700 33 H -4.0800 0.1302 -1.5291 H 1 LIG1 0.2094 34 H 3.2522 -6.6822 4.2458 H 1 LIG1 0.1451 35 H 2.2637 -5.3841 4.6596 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0321 0.7933 1.9227 O.3 1 LIG1 -0.3910 2 O -3.4858 -1.6871 1.7599 O.3 1 LIG1 -0.3943 3 O 3.7674 -6.5980 0.2909 O.2 1 LIG1 -0.2633 4 N 1.2883 -2.8741 -0.7639 N.ar 1 LIG1 -0.3090 5 N 1.1352 -3.8077 1.5526 N.ar 1 LIG1 -0.3122 6 N 2.7726 -4.3977 -1.5589 N.ar 1 LIG1 -0.2286 7 N 2.4561 -5.7468 2.0119 N.ar 1 LIG1 -0.1756 8 N 1.0907 -4.7921 3.6616 N.pl3 1 LIG1 -0.3289 9 C 0.4002 -1.7210 -0.7341 C.3 1 LIG1 0.0607 10 C -1.2394 -1.0906 1.0120 C.3 1 LIG1 0.0310 11 C -0.2842 0.0807 0.7447 C.3 1 LIG1 0.0660 12 C 0.9552 -0.5699 0.1209 C.3 1 LIG1 -0.0014 13 C -0.9744 -2.0188 -0.1644 C.2 1 LIG1 -0.0462 14 C -2.7062 -0.6500 1.2001 C.3 1 LIG1 0.0531 15 C 1.5955 -3.7674 0.2519 C.ar 1 LIG1 0.1468 16 C -1.8255 -2.9173 -0.6903 C.2 1 LIG1 -0.0971 17 C 2.0296 -3.3137 -1.8011 C.ar 1 LIG1 0.0989 18 C 2.4809 -4.6789 -0.2271 C.ar 1 LIG1 0.1720 19 C 2.9651 -5.7582 0.6944 C.ar 1 LIG1 0.3021 20 C 1.6034 -4.8248 2.3832 C.ar 1 LIG1 0.1952 21 H 0.2542 -1.3690 -1.7566 H 1 LIG1 0.0576 22 H -0.8996 -1.6077 1.9110 H 1 LIG1 0.0394 23 H -0.7331 0.7657 0.0234 H 1 LIG1 0.0601 24 H 1.5979 -0.9608 0.9117 H 1 LIG1 0.0313 25 H 1.5490 0.1344 -0.4625 H 1 LIG1 0.0313 26 H -2.7550 0.2008 1.8804 H 1 LIG1 0.0564 27 H -3.1428 -0.3268 0.2545 H 1 LIG1 0.0564 28 H -1.5420 -3.5063 -1.5502 H 1 LIG1 0.0535 29 H -2.8081 -3.0871 -0.2784 H 1 LIG1 0.0535 30 H 0.6235 1.4967 1.7015 H 1 LIG1 0.2098 31 H 2.0258 -2.8250 -2.7644 H 1 LIG1 0.1029 32 H 0.4721 -3.1105 1.8577 H 1 LIG1 0.1700 33 H -4.3664 -1.3676 1.8870 H 1 LIG1 0.2094 34 H 1.3420 -5.4682 4.3683 H 1 LIG1 0.1451 35 H 0.4307 -4.1036 3.9917 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6656 0.7388 1.9736 O.3 1 LIG1 -0.3910 2 O -3.3848 0.0251 -1.2757 O.3 1 LIG1 -0.3943 3 O 3.5309 -6.7299 -0.6539 O.2 1 LIG1 -0.2633 4 N 0.8917 -3.0721 0.2227 N.ar 1 LIG1 -0.3090 5 N 1.8766 -4.3307 2.1436 N.ar 1 LIG1 -0.3122 6 N 1.7886 -4.3578 -1.4212 N.ar 1 LIG1 -0.2286 7 N 3.2349 -6.2217 1.5954 N.ar 1 LIG1 -0.1756 8 N 2.8610 -5.6060 3.8258 N.pl3 1 LIG1 -0.3289 9 C 0.1595 -2.0016 0.8825 C.3 1 LIG1 0.0607 10 C -1.2144 -0.2506 -0.1896 C.3 1 LIG1 0.0310 11 C -0.1480 0.4197 0.6943 C.3 1 LIG1 0.0660 12 C 0.9254 -0.6660 0.8573 C.3 1 LIG1 -0.0014 13 C -1.1896 -1.7038 0.2567 C.2 1 LIG1 -0.0462 14 C -2.5896 0.4518 -0.1881 C.3 1 LIG1 0.0531 15 C 1.6454 -4.0763 0.8068 C.ar 1 LIG1 0.1468 16 C -2.2090 -2.5795 0.2130 C.2 1 LIG1 -0.0971 17 C 1.0345 -3.3026 -1.0999 C.ar 1 LIG1 0.0989 18 C 2.1761 -4.8476 -0.1771 C.ar 1 LIG1 0.1720 19 C 3.0363 -6.0119 0.2130 C.ar 1 LIG1 0.3021 20 C 2.6816 -5.4215 2.4722 C.ar 1 LIG1 0.1952 21 H -0.0266 -2.2911 1.9176 H 1 LIG1 0.0576 22 H -0.8264 -0.2400 -1.2097 H 1 LIG1 0.0394 23 H 0.2518 1.3255 0.2370 H 1 LIG1 0.0601 24 H 1.5513 -0.5243 1.7393 H 1 LIG1 0.0313 25 H 1.5865 -0.6310 -0.0103 H 1 LIG1 0.0313 26 H -3.1211 0.2740 0.7476 H 1 LIG1 0.0564 27 H -2.4554 1.5301 -0.2790 H 1 LIG1 0.0564 28 H -2.0910 -3.5817 0.5980 H 1 LIG1 0.0535 29 H -3.1696 -2.3200 -0.2045 H 1 LIG1 0.0535 30 H 0.0230 1.1304 2.4893 H 1 LIG1 0.2098 31 H 0.5733 -2.6776 -1.8507 H 1 LIG1 0.1029 32 H 1.4599 -3.7278 2.8375 H 1 LIG1 0.1700 33 H -4.2075 0.4897 -1.2480 H 1 LIG1 0.2094 34 H 3.4198 -6.3568 4.2048 H 1 LIG1 0.1451 35 H 2.4558 -5.0179 4.5388 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1961 1.3307 1.2644 O.3 1 LIG1 -0.3910 2 O -1.4611 -2.3791 2.9390 O.3 1 LIG1 -0.3943 3 O 3.9201 -6.2757 0.2504 O.2 1 LIG1 -0.2633 4 N 1.1365 -2.7657 -0.7915 N.ar 1 LIG1 -0.3090 5 N 0.7539 -4.0277 1.3455 N.ar 1 LIG1 -0.3122 6 N 2.9280 -3.9851 -1.4779 N.ar 1 LIG1 -0.2286 7 N 2.2416 -5.8418 1.7987 N.ar 1 LIG1 -0.1756 8 N 0.5008 -5.3025 3.2746 N.pl3 1 LIG1 -0.3289 9 C 0.1274 -1.7121 -0.8150 C.3 1 LIG1 0.0607 10 C -1.3223 -0.8689 1.0181 C.3 1 LIG1 0.0310 11 C -0.5465 0.2926 0.3716 C.3 1 LIG1 0.0660 12 C 0.6675 -0.3713 -0.2897 C.3 1 LIG1 -0.0014 13 C -1.1248 -1.9784 0.0022 C.2 1 LIG1 -0.0462 14 C -0.7891 -1.2498 2.4190 C.3 1 LIG1 0.0531 15 C 1.4008 -3.7462 0.1584 C.ar 1 LIG1 0.1468 16 C -2.0065 -2.9614 -0.2446 C.2 1 LIG1 -0.0971 17 C 2.0901 -2.9744 -1.7222 C.ar 1 LIG1 0.0989 18 C 2.4697 -4.4744 -0.2591 C.ar 1 LIG1 0.1720 19 C 2.9510 -5.6050 0.6011 C.ar 1 LIG1 0.3021 20 C 1.2183 -5.0904 2.1179 C.ar 1 LIG1 0.1952 21 H -0.1965 -1.5818 -1.8489 H 1 LIG1 0.0576 22 H -2.3815 -0.6189 1.0963 H 1 LIG1 0.0394 23 H -1.1688 0.7293 -0.4115 H 1 LIG1 0.0601 24 H 1.4455 -0.5439 0.4561 H 1 LIG1 0.0313 25 H 1.1017 0.2417 -1.0801 H 1 LIG1 0.0313 26 H 0.2823 -1.4504 2.3989 H 1 LIG1 0.0564 27 H -0.9420 -0.4239 3.1141 H 1 LIG1 0.0564 28 H -1.8314 -3.6843 -1.0279 H 1 LIG1 0.0535 29 H -2.9116 -3.0575 0.3370 H 1 LIG1 0.0535 30 H 0.2493 2.0092 0.7797 H 1 LIG1 0.2098 31 H 2.1760 -2.3617 -2.6077 H 1 LIG1 0.1029 32 H -0.0480 -3.4701 1.6108 H 1 LIG1 0.1700 33 H -1.2680 -2.4408 3.8627 H 1 LIG1 0.2094 34 H 0.7210 -6.0400 3.9281 H 1 LIG1 0.1451 35 H -0.3087 -4.7631 3.5438 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0698 1.5533 0.9011 O.3 1 LIG1 -0.3910 2 O -2.3437 -0.5314 -1.9233 O.3 1 LIG1 -0.3943 3 O 3.2708 -6.5855 -0.8862 O.2 1 LIG1 -0.2633 4 N 0.5217 -3.1477 0.4352 N.ar 1 LIG1 -0.3090 5 N 1.9660 -4.2562 2.1456 N.ar 1 LIG1 -0.3122 6 N 1.2044 -4.3989 -1.3346 N.ar 1 LIG1 -0.2286 7 N 3.3637 -6.0362 1.3711 N.ar 1 LIG1 -0.1756 8 N 3.3671 -5.3871 3.6232 N.pl3 1 LIG1 -0.3289 9 C -0.1565 -2.1256 1.2195 C.3 1 LIG1 0.0607 10 C -1.5479 -0.2539 0.3660 C.3 1 LIG1 0.0310 11 C -0.4306 0.2860 1.2769 C.3 1 LIG1 0.0660 12 C 0.6408 -0.8110 1.2778 C.3 1 LIG1 -0.0014 13 C -1.5251 -1.7347 0.6910 C.2 1 LIG1 -0.0462 14 C -1.3004 0.0077 -1.1374 C.3 1 LIG1 0.0531 15 C 1.4616 -4.0646 0.8752 C.ar 1 LIG1 0.1468 16 C -2.5943 -2.5470 0.6589 C.2 1 LIG1 -0.0971 17 C 0.4324 -3.4040 -0.8881 C.ar 1 LIG1 0.0989 18 C 1.8642 -4.8156 -0.1822 C.ar 1 LIG1 0.1720 19 C 2.8866 -5.8874 0.0502 C.ar 1 LIG1 0.3021 20 C 2.9163 -5.2611 2.3273 C.ar 1 LIG1 0.1952 21 H -0.3016 -2.5075 2.2310 H 1 LIG1 0.0576 22 H -2.5077 0.1799 0.6509 H 1 LIG1 0.0394 23 H -0.8278 0.3779 2.2892 H 1 LIG1 0.0601 24 H 1.2940 -0.7583 2.1493 H 1 LIG1 0.0313 25 H 1.2700 -0.7100 0.3916 H 1 LIG1 0.0313 26 H -1.2545 1.0788 -1.3358 H 1 LIG1 0.0564 27 H -0.3512 -0.4177 -1.4634 H 1 LIG1 0.0564 28 H -2.5193 -3.5812 0.9615 H 1 LIG1 0.0535 29 H -3.5566 -2.1880 0.3244 H 1 LIG1 0.0535 30 H 0.7249 1.8184 1.5288 H 1 LIG1 0.2098 31 H -0.2174 -2.8483 -1.5479 H 1 LIG1 0.1029 32 H 1.6361 -3.6712 2.8988 H 1 LIG1 0.1700 33 H -2.1746 -0.3266 -2.8304 H 1 LIG1 0.2094 34 H 4.0551 -6.0737 3.8971 H 1 LIG1 0.1451 35 H 3.0531 -4.8154 4.3932 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6821 1.1029 0.2162 O.3 1 LIG1 -0.3910 2 O -3.3881 -1.8019 1.8619 O.3 1 LIG1 -0.3943 3 O 3.8181 -6.5888 0.2481 O.2 1 LIG1 -0.2633 4 N 1.4461 -2.7435 -0.5974 N.ar 1 LIG1 -0.3090 5 N 1.0356 -3.9672 1.5475 N.ar 1 LIG1 -0.3122 6 N 3.0243 -4.1629 -1.4049 N.ar 1 LIG1 -0.2286 7 N 2.3098 -5.9589 1.9014 N.ar 1 LIG1 -0.1756 8 N 0.7535 -5.2178 3.4907 N.pl3 1 LIG1 -0.3289 9 C 0.5611 -1.5898 -0.5221 C.3 1 LIG1 0.0607 10 C -1.1567 -1.0875 1.1814 C.3 1 LIG1 0.0310 11 C -0.1833 0.0999 1.0828 C.3 1 LIG1 0.0660 12 C 1.0749 -0.5134 0.4517 C.3 1 LIG1 -0.0014 13 C -0.8458 -1.9141 -0.0569 C.2 1 LIG1 -0.0462 14 C -2.6346 -0.6988 1.4005 C.3 1 LIG1 0.0531 15 C 1.6416 -3.7619 0.3243 C.ar 1 LIG1 0.1468 16 C -1.6846 -2.7381 -0.7089 C.2 1 LIG1 -0.0971 17 C 2.3064 -3.0510 -1.5892 C.ar 1 LIG1 0.0989 18 C 2.5831 -4.6109 -0.1631 C.ar 1 LIG1 0.1720 19 C 2.9673 -5.8032 0.6612 C.ar 1 LIG1 0.3021 20 C 1.4121 -5.0871 2.2876 C.ar 1 LIG1 0.1952 21 H 0.4742 -1.1557 -1.5195 H 1 LIG1 0.0576 22 H -0.8330 -1.6831 2.0363 H 1 LIG1 0.0394 23 H 0.0222 0.5431 2.0579 H 1 LIG1 0.0601 24 H 1.6683 -0.9766 1.2417 H 1 LIG1 0.0313 25 H 1.7147 0.2231 -0.0361 H 1 LIG1 0.0313 26 H -2.7045 0.0881 2.1521 H 1 LIG1 0.0564 27 H -3.0783 -0.3066 0.4847 H 1 LIG1 0.0564 28 H -1.3669 -3.2513 -1.6046 H 1 LIG1 0.0535 29 H -2.6919 -2.9184 -0.3665 H 1 LIG1 0.0535 30 H -0.0442 1.7981 0.1588 H 1 LIG1 0.2098 31 H 2.4122 -2.4406 -2.4741 H 1 LIG1 0.1029 32 H 0.3291 -3.3163 1.8571 H 1 LIG1 0.1700 33 H -4.2816 -1.5225 1.9930 H 1 LIG1 0.2094 34 H 0.9258 -5.9827 4.1270 H 1 LIG1 0.1451 35 H 0.0509 -4.5760 3.8270 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0951 1.5659 0.5917 O.3 1 LIG1 -0.3910 2 O -3.5411 -0.0619 -1.0602 O.3 1 LIG1 -0.3943 3 O 3.7212 -6.5449 -0.7021 O.2 1 LIG1 -0.2633 4 N 0.8860 -3.0701 0.2986 N.ar 1 LIG1 -0.3090 5 N 1.7756 -4.4711 2.1673 N.ar 1 LIG1 -0.3122 6 N 1.9495 -4.1681 -1.3817 N.ar 1 LIG1 -0.2286 7 N 3.2421 -6.2588 1.5548 N.ar 1 LIG1 -0.1756 8 N 2.6829 -5.8664 3.7968 N.pl3 1 LIG1 -0.3289 9 C 0.0642 -2.0901 0.9930 C.3 1 LIG1 0.0607 10 C -1.3528 -0.3198 -0.0028 C.3 1 LIG1 0.0310 11 C -0.3746 0.2993 1.0052 C.3 1 LIG1 0.0660 12 C 0.7602 -0.7247 1.1132 C.3 1 LIG1 -0.0014 13 C -1.2608 -1.8061 0.3097 C.2 1 LIG1 -0.0462 14 C -2.7668 0.2947 0.0669 C.3 1 LIG1 0.0531 15 C 1.6332 -4.1000 0.8454 C.ar 1 LIG1 0.1468 16 C -2.2141 -2.7333 0.1100 C.2 1 LIG1 -0.0971 17 C 1.1337 -3.1719 -1.0247 C.ar 1 LIG1 0.0989 18 C 2.2638 -4.7589 -0.1611 C.ar 1 LIG1 0.1720 19 C 3.1373 -5.9269 0.1861 C.ar 1 LIG1 0.3021 20 C 2.5959 -5.5619 2.4558 C.ar 1 LIG1 0.1952 21 H -0.1651 -2.4678 1.9902 H 1 LIG1 0.0576 22 H -0.9439 -0.1790 -1.0052 H 1 LIG1 0.0394 23 H -0.8614 0.4009 1.9767 H 1 LIG1 0.0601 24 H 1.3288 -0.6256 2.0383 H 1 LIG1 0.0313 25 H 1.4568 -0.5832 0.2846 H 1 LIG1 0.0313 26 H -3.2810 -0.0081 0.9798 H 1 LIG1 0.0564 27 H -2.6986 1.3828 0.0866 H 1 LIG1 0.0564 28 H -2.0535 -3.7601 0.4045 H 1 LIG1 0.0535 29 H -3.1607 -2.4942 -0.3492 H 1 LIG1 0.0535 30 H 0.6997 1.8918 1.2411 H 1 LIG1 0.2098 31 H 0.7043 -2.4947 -1.7487 H 1 LIG1 0.1029 32 H 1.2872 -3.9492 2.8797 H 1 LIG1 0.1700 33 H -4.3819 0.3651 -0.9960 H 1 LIG1 0.2094 34 H 3.2412 -6.6313 4.1474 H 1 LIG1 0.1451 35 H 2.2048 -5.3605 4.5275 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE ENTECAVIR 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2194 0.8333 1.9307 O.3 1 LIG1 -0.3910 2 O -3.3641 -1.5602 2.1479 O.3 1 LIG1 -0.3943 3 O 3.7465 -6.4768 -0.3759 O.2 1 LIG1 -0.2633 4 N 1.0874 -2.7733 -0.9681 N.ar 1 LIG1 -0.3090 5 N 1.2079 -3.8242 1.3026 N.ar 1 LIG1 -0.3122 6 N 2.5090 -4.2194 -1.9923 N.ar 1 LIG1 -0.2286 7 N 2.6123 -5.7466 1.5175 N.ar 1 LIG1 -0.1756 8 N 1.4128 -4.9123 3.3508 N.pl3 1 LIG1 -0.3289 9 C 0.1931 -1.6343 -0.7957 C.3 1 LIG1 0.0607 10 C -1.2565 -0.9287 1.0833 C.3 1 LIG1 0.0310 11 C 0.1781 -0.4529 1.3484 C.3 1 LIG1 0.0660 12 C 0.8648 -0.4854 -0.0223 C.3 1 LIG1 -0.0014 13 C -1.0756 -1.9566 -0.0239 C.2 1 LIG1 -0.0462 14 C -1.9729 -1.4283 2.3562 C.3 1 LIG1 0.0531 15 C 1.5235 -3.7053 -0.0360 C.ar 1 LIG1 0.1468 16 C -1.8504 -3.0315 -0.2578 C.2 1 LIG1 -0.0971 17 C 1.7220 -3.1451 -2.0987 C.ar 1 LIG1 0.0989 18 C 2.3701 -4.5701 -0.6528 C.ar 1 LIG1 0.1720 19 C 2.9750 -5.6797 0.1543 C.ar 1 LIG1 0.3021 20 C 1.7849 -4.8677 2.0249 C.ar 1 LIG1 0.1952 21 H -0.0955 -1.2798 -1.7865 H 1 LIG1 0.0576 22 H -1.8172 -0.0961 0.6543 H 1 LIG1 0.0394 23 H 0.6807 -1.1523 2.0174 H 1 LIG1 0.0601 24 H 1.9473 -0.5931 0.0609 H 1 LIG1 0.0313 25 H 0.6758 0.4501 -0.5513 H 1 LIG1 0.0313 26 H -1.5577 -2.3789 2.6926 H 1 LIG1 0.0564 27 H -1.8295 -0.7139 3.1675 H 1 LIG1 0.0564 28 H -1.6130 -3.7197 -1.0558 H 1 LIG1 0.0535 29 H -2.7291 -3.2458 0.3304 H 1 LIG1 0.0535 30 H 1.1231 1.0817 2.0540 H 1 LIG1 0.2098 31 H 1.6061 -2.6106 -3.0303 H 1 LIG1 0.1029 32 H 0.5569 -3.1698 1.7093 H 1 LIG1 0.1700 33 H -3.7690 -1.8191 2.9618 H 1 LIG1 0.2094 34 H 1.7547 -5.6159 3.9895 H 1 LIG1 0.1451 35 H 0.7795 -4.2592 3.7872 H 1 LIG1 0.1451 @BOND 1 1 30 1 2 1 11 1 3 2 14 1 4 2 33 1 5 3 19 2 6 4 15 ar 7 4 17 ar 8 4 9 1 9 5 15 ar 10 5 20 ar 11 5 32 1 12 6 17 ar 13 6 18 ar 14 7 19 ar 15 7 20 ar 16 8 20 1 17 8 34 1 18 8 35 1 19 9 12 1 20 9 13 1 21 9 21 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 22 1 26 11 12 1 27 11 23 1 28 12 24 1 29 12 25 1 30 13 16 2 31 14 26 1 32 14 27 1 33 15 18 ar 34 16 28 1 35 16 29 1 36 17 31 1 37 18 19 ar @MOLECULE TETRABENAZINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 6.9038 -2.7060 -0.8055 O.2 1 LIG1 -0.2970 2 O 2.4964 2.8128 -0.9817 O.3 1 LIG1 -0.4914 3 O -0.3734 2.3077 -0.9617 O.3 1 LIG1 -0.4914 4 N 2.8845 -3.2969 -0.4499 N.3 1 LIG1 -0.2940 5 C 3.4584 -1.9505 -0.2642 C.3 1 LIG1 0.0427 6 C 5.0952 -4.3381 -0.9339 C.3 1 LIG1 0.0305 7 C 3.8373 -4.3320 -0.0396 C.3 1 LIG1 0.0090 8 C 4.7047 -1.7976 -1.1727 C.3 1 LIG1 0.0259 9 C 1.6609 -3.4285 0.3344 C.3 1 LIG1 0.0035 10 C 2.4402 -0.8245 -0.4909 C.ar 1 LIG1 -0.0230 11 C 5.7028 -2.9292 -0.9519 C.2 1 LIG1 0.1394 12 C 6.0857 -5.4490 -0.5058 C.3 1 LIG1 -0.0400 13 C 0.5813 -2.5344 -0.2934 C.3 1 LIG1 -0.0144 14 C 1.0582 -1.1069 -0.4859 C.ar 1 LIG1 -0.0378 15 C 7.1736 -5.8179 -1.5418 C.3 1 LIG1 -0.0460 16 C 2.8547 0.5150 -0.6419 C.ar 1 LIG1 -0.0114 17 C 0.1206 -0.0717 -0.6603 C.ar 1 LIG1 -0.0128 18 C 8.2267 -6.7413 -0.9106 C.3 1 LIG1 -0.0626 19 C 6.5814 -6.4690 -2.8030 C.3 1 LIG1 -0.0626 20 C 1.9299 1.5621 -0.8333 C.ar 1 LIG1 0.1618 21 C 0.5336 1.2748 -0.8316 C.ar 1 LIG1 0.1618 22 C 1.7944 3.8206 -1.6934 C.3 1 LIG1 0.0790 23 C -1.7628 2.0119 -0.9669 C.3 1 LIG1 0.0790 24 H 3.7772 -1.8594 0.7759 H 1 LIG1 0.0516 25 H 4.7599 -4.5445 -1.9494 H 1 LIG1 0.0390 26 H 4.1115 -4.1976 1.0084 H 1 LIG1 0.0433 27 H 3.3517 -5.3059 -0.1147 H 1 LIG1 0.0433 28 H 4.4087 -1.7957 -2.2220 H 1 LIG1 0.0360 29 H 5.2175 -0.8560 -0.9811 H 1 LIG1 0.0360 30 H 1.3130 -4.4623 0.3339 H 1 LIG1 0.0430 31 H 1.8457 -3.1491 1.3731 H 1 LIG1 0.0430 32 H 6.5624 -5.1507 0.4295 H 1 LIG1 0.0275 33 H 5.5247 -6.3526 -0.2636 H 1 LIG1 0.0275 34 H 0.2889 -2.9310 -1.2664 H 1 LIG1 0.0326 35 H -0.3119 -2.5414 0.3321 H 1 LIG1 0.0326 36 H 7.6951 -4.9131 -1.8525 H 1 LIG1 0.0296 37 H 3.9044 0.7640 -0.6163 H 1 LIG1 0.0659 38 H -0.9242 -0.3412 -0.6471 H 1 LIG1 0.0658 39 H 9.0177 -6.9810 -1.6219 H 1 LIG1 0.0232 40 H 8.6969 -6.2699 -0.0471 H 1 LIG1 0.0232 41 H 7.7831 -7.6800 -0.5774 H 1 LIG1 0.0232 42 H 7.3683 -6.7515 -3.5029 H 1 LIG1 0.0232 43 H 6.0184 -7.3701 -2.5575 H 1 LIG1 0.0232 44 H 5.9129 -5.7910 -3.3326 H 1 LIG1 0.0232 45 H 2.5018 4.5825 -2.0200 H 1 LIG1 0.0660 46 H 1.3043 3.4268 -2.5851 H 1 LIG1 0.0660 47 H 1.0596 4.3146 -1.0574 H 1 LIG1 0.0660 48 H -2.3248 2.9370 -1.0945 H 1 LIG1 0.0660 49 H -2.0795 1.5632 -0.0245 H 1 LIG1 0.0660 50 H -2.0279 1.3505 -1.7929 H 1 LIG1 0.0660 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 30 1 23 9 31 1 24 10 14 ar 25 10 16 ar 26 12 15 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 17 ar 33 15 18 1 34 15 19 1 35 15 36 1 36 16 20 ar 37 16 37 1 38 17 21 ar 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 21 ar 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @MOLECULE TETRABENAZINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 6.7320 -2.9887 0.1686 O.2 1 LIG1 -0.2970 2 O 2.4914 2.4424 -2.3002 O.3 1 LIG1 -0.4914 3 O -0.1071 2.4406 -0.9762 O.3 1 LIG1 -0.4914 4 N 2.6648 -3.4456 -0.5577 N.3 1 LIG1 -0.2940 5 C 3.3188 -2.1836 -0.9573 C.3 1 LIG1 0.0427 6 C 5.0140 -4.3663 -0.8822 C.3 1 LIG1 0.0305 7 C 3.5822 -4.5774 -0.3407 C.3 1 LIG1 0.0090 8 C 4.6077 -1.9083 -0.1509 C.3 1 LIG1 0.0259 9 C 1.8210 -3.2623 0.6224 C.3 1 LIG1 0.0035 10 C 2.3835 -0.9770 -0.9819 C.ar 1 LIG1 -0.0230 11 C 5.5794 -3.0826 -0.2502 C.2 1 LIG1 0.1394 12 C 5.8940 -5.6203 -0.6553 C.3 1 LIG1 -0.0400 13 C 0.6538 -2.3231 0.2816 C.3 1 LIG1 -0.0144 14 C 1.1184 -1.0325 -0.3657 C.ar 1 LIG1 -0.0378 15 C 7.1937 -5.6914 -1.4911 C.3 1 LIG1 -0.0460 16 C 2.7881 0.2155 -1.6103 C.ar 1 LIG1 -0.0114 17 C 0.2806 0.0986 -0.3736 C.ar 1 LIG1 -0.0128 18 C 8.0893 -6.8376 -0.9968 C.3 1 LIG1 -0.0626 19 C 6.9125 -5.8461 -2.9953 C.3 1 LIG1 -0.0626 20 C 1.9554 1.3529 -1.6421 C.ar 1 LIG1 0.1618 21 C 0.6834 1.3086 -0.9977 C.ar 1 LIG1 0.1618 22 C 1.6273 3.4188 -2.8612 C.3 1 LIG1 0.0790 23 C -1.3729 2.3887 -0.3337 C.3 1 LIG1 0.0790 24 H 3.6155 -2.3254 -1.9978 H 1 LIG1 0.0516 25 H 4.9352 -4.1925 -1.9543 H 1 LIG1 0.0390 26 H 3.6598 -4.7964 0.7263 H 1 LIG1 0.0433 27 H 3.1325 -5.4616 -0.7933 H 1 LIG1 0.0433 28 H 5.1085 -1.0167 -0.5279 H 1 LIG1 0.0360 29 H 4.3748 -1.7247 0.8980 H 1 LIG1 0.0360 30 H 1.4209 -4.2215 0.9541 H 1 LIG1 0.0430 31 H 2.4125 -2.8581 1.4451 H 1 LIG1 0.0430 32 H 6.1417 -5.6865 0.4055 H 1 LIG1 0.0275 33 H 5.3036 -6.5132 -0.8656 H 1 LIG1 0.0275 34 H -0.0325 -2.8195 -0.4054 H 1 LIG1 0.0326 35 H 0.0871 -2.0971 1.1854 H 1 LIG1 0.0326 36 H 7.7591 -4.7701 -1.3552 H 1 LIG1 0.0296 37 H 3.7564 0.2616 -2.0872 H 1 LIG1 0.0659 38 H -0.6767 0.0105 0.1164 H 1 LIG1 0.0658 39 H 9.0242 -6.8767 -1.5567 H 1 LIG1 0.0232 40 H 8.3449 -6.7118 0.0557 H 1 LIG1 0.0232 41 H 7.5950 -7.8034 -1.1066 H 1 LIG1 0.0232 42 H 7.8417 -5.9290 -3.5597 H 1 LIG1 0.0232 43 H 6.3215 -6.7396 -3.1988 H 1 LIG1 0.0232 44 H 6.3721 -4.9893 -3.3964 H 1 LIG1 0.0232 45 H 2.1735 3.9840 -3.6162 H 1 LIG1 0.0660 46 H 0.7639 2.9679 -3.3527 H 1 LIG1 0.0660 47 H 1.2916 4.1302 -2.1065 H 1 LIG1 0.0660 48 H -1.2732 2.1646 0.7291 H 1 LIG1 0.0660 49 H -2.0288 1.6532 -0.8014 H 1 LIG1 0.0660 50 H -1.8574 3.3612 -0.4195 H 1 LIG1 0.0660 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 30 1 23 9 31 1 24 10 14 ar 25 10 16 ar 26 12 15 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 17 ar 33 15 18 1 34 15 19 1 35 15 36 1 36 16 20 ar 37 16 37 1 38 17 21 ar 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 21 ar 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @MOLECULE TETRABENAZINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 6.9124 -2.1471 1.1584 O.2 1 LIG1 -0.2970 2 O 1.5929 2.2966 -1.0144 O.3 1 LIG1 -0.4914 3 O -0.5935 0.9630 -2.3899 O.3 1 LIG1 -0.4914 4 N 3.2341 -3.6257 0.0429 N.3 1 LIG1 -0.2940 5 C 3.3581 -2.1922 0.3605 C.3 1 LIG1 0.0427 6 C 5.5755 -4.1238 0.7994 C.3 1 LIG1 0.0305 7 C 4.0677 -4.4248 0.9437 C.3 1 LIG1 0.0090 8 C 4.8084 -1.7370 0.0628 C.3 1 LIG1 0.0259 9 C 1.8460 -4.0571 0.1694 C.3 1 LIG1 0.0035 10 C 2.3333 -1.3154 -0.3737 C.ar 1 LIG1 -0.0230 11 C 5.8617 -2.6202 0.7293 C.2 1 LIG1 0.1394 12 C 6.3165 -4.9370 -0.2930 C.3 1 LIG1 -0.0400 13 C 1.0338 -3.4094 -0.9607 C.3 1 LIG1 -0.0144 14 C 1.2132 -1.9042 -0.9968 C.ar 1 LIG1 -0.0378 15 C 5.8717 -4.7367 -1.7647 C.3 1 LIG1 -0.0460 16 C 2.4530 0.0913 -0.3785 C.ar 1 LIG1 -0.0114 17 C 0.2671 -1.0986 -1.6546 C.ar 1 LIG1 -0.0128 18 C 7.0753 -4.8129 -2.7173 C.3 1 LIG1 -0.0626 19 C 4.8027 -5.7556 -2.1971 C.3 1 LIG1 -0.0626 20 C 1.5026 0.9187 -1.0337 C.ar 1 LIG1 0.1618 21 C 0.4047 0.3025 -1.7017 C.ar 1 LIG1 0.1618 22 C 2.6979 2.9102 -0.3661 C.3 1 LIG1 0.0790 23 C -0.3109 2.2162 -2.9941 C.3 1 LIG1 0.0790 24 H 3.1600 -2.0590 1.4257 H 1 LIG1 0.0516 25 H 6.0246 -4.4462 1.7394 H 1 LIG1 0.0390 26 H 3.7576 -4.2418 1.9739 H 1 LIG1 0.0433 27 H 3.8981 -5.4867 0.7619 H 1 LIG1 0.0433 28 H 4.9875 -1.7347 -1.0120 H 1 LIG1 0.0360 29 H 4.9705 -0.7171 0.4083 H 1 LIG1 0.0360 30 H 1.7725 -5.1422 0.0861 H 1 LIG1 0.0430 31 H 1.4497 -3.7779 1.1471 H 1 LIG1 0.0430 32 H 7.3741 -4.6814 -0.2105 H 1 LIG1 0.0275 33 H 6.2765 -5.9975 -0.0415 H 1 LIG1 0.0275 34 H 1.3444 -3.8158 -1.9242 H 1 LIG1 0.0326 35 H -0.0230 -3.6501 -0.8408 H 1 LIG1 0.0326 36 H 5.4477 -3.7410 -1.8814 H 1 LIG1 0.0296 37 H 3.2849 0.5289 0.1481 H 1 LIG1 0.0659 38 H -0.5791 -1.5617 -2.1410 H 1 LIG1 0.0658 39 H 6.7695 -4.6548 -3.7520 H 1 LIG1 0.0232 40 H 7.8168 -4.0500 -2.4778 H 1 LIG1 0.0232 41 H 7.5660 -5.7851 -2.6599 H 1 LIG1 0.0232 42 H 4.4886 -5.5780 -3.2259 H 1 LIG1 0.0232 43 H 5.1829 -6.7760 -2.1403 H 1 LIG1 0.0232 44 H 3.9098 -5.7035 -1.5775 H 1 LIG1 0.0232 45 H 3.6447 2.6050 -0.8138 H 1 LIG1 0.0660 46 H 2.6189 3.9920 -0.4723 H 1 LIG1 0.0660 47 H 2.7100 2.6856 0.7012 H 1 LIG1 0.0660 48 H -1.0391 2.4020 -3.7833 H 1 LIG1 0.0660 49 H -0.4004 3.0305 -2.2748 H 1 LIG1 0.0660 50 H 0.6793 2.2375 -3.4517 H 1 LIG1 0.0660 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 30 1 23 9 31 1 24 10 14 ar 25 10 16 ar 26 12 15 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 17 ar 33 15 18 1 34 15 19 1 35 15 36 1 36 16 20 ar 37 16 37 1 38 17 21 ar 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 21 ar 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @MOLECULE TETRABENAZINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 5.3485 -3.4808 -3.3105 O.2 1 LIG1 -0.2970 2 O 1.4374 2.5046 -1.4914 O.3 1 LIG1 -0.4914 3 O -0.8447 1.9175 0.2081 O.3 1 LIG1 -0.4914 4 N 2.8390 -3.2429 -0.1084 N.3 1 LIG1 -0.2940 5 C 2.6179 -2.4049 -1.3040 C.3 1 LIG1 0.0427 6 C 4.9682 -4.2046 -1.0112 C.3 1 LIG1 0.0305 7 C 3.5697 -4.4764 -0.4184 C.3 1 LIG1 0.0090 8 C 3.9675 -2.0365 -1.9676 C.3 1 LIG1 0.0259 9 C 1.6276 -3.5705 0.6670 C.3 1 LIG1 0.0035 10 C 1.7628 -1.1818 -0.9607 C.ar 1 LIG1 -0.0230 11 C 4.8226 -3.2709 -2.2183 C.2 1 LIG1 0.1394 12 C 5.7168 -5.5249 -1.3185 C.3 1 LIG1 -0.0400 13 C 0.3393 -2.8419 0.2254 C.3 1 LIG1 -0.0144 14 C 0.6195 -1.4131 -0.1825 C.ar 1 LIG1 -0.0378 15 C 7.2402 -5.3965 -1.5547 C.3 1 LIG1 -0.0460 16 C 2.0451 0.1316 -1.3964 C.ar 1 LIG1 -0.0114 17 C -0.2260 -0.3512 0.1798 C.ar 1 LIG1 -0.0128 18 C 7.9919 -4.9535 -0.2882 C.3 1 LIG1 -0.0626 19 C 7.8167 -6.7199 -2.0804 C.3 1 LIG1 -0.0626 20 C 1.2019 1.2200 -1.0425 C.ar 1 LIG1 0.1618 21 C 0.0604 0.9686 -0.2237 C.ar 1 LIG1 0.1618 22 C 2.5779 2.7601 -2.2987 C.3 1 LIG1 0.0790 23 C -0.4132 3.2572 0.3945 C.3 1 LIG1 0.0790 24 H 2.0405 -2.9932 -2.0196 H 1 LIG1 0.0516 25 H 5.5298 -3.6539 -0.2577 H 1 LIG1 0.0390 26 H 3.6884 -5.0517 0.5011 H 1 LIG1 0.0433 27 H 2.9803 -5.0911 -1.1012 H 1 LIG1 0.0433 28 H 3.8006 -1.5273 -2.9170 H 1 LIG1 0.0360 29 H 4.5316 -1.3579 -1.3272 H 1 LIG1 0.0360 30 H 1.4335 -4.6442 0.6800 H 1 LIG1 0.0430 31 H 1.8494 -3.2971 1.6991 H 1 LIG1 0.0430 32 H 5.5563 -6.2244 -0.4971 H 1 LIG1 0.0275 33 H 5.2540 -5.9951 -2.1878 H 1 LIG1 0.0275 34 H -0.1003 -3.3550 -0.6307 H 1 LIG1 0.0326 35 H -0.4027 -2.8738 1.0238 H 1 LIG1 0.0326 36 H 7.4219 -4.6471 -2.3245 H 1 LIG1 0.0296 37 H 2.9129 0.2960 -2.0131 H 1 LIG1 0.0659 38 H -1.1021 -0.5442 0.7816 H 1 LIG1 0.0658 39 H 9.0661 -4.9039 -0.4688 H 1 LIG1 0.0232 40 H 7.6789 -3.9637 0.0426 H 1 LIG1 0.0232 41 H 7.8270 -5.6493 0.5351 H 1 LIG1 0.0232 42 H 8.8843 -6.6316 -2.2836 H 1 LIG1 0.0232 43 H 7.6807 -7.5265 -1.3593 H 1 LIG1 0.0232 44 H 7.3317 -7.0190 -3.0101 H 1 LIG1 0.0232 45 H 2.6115 3.8214 -2.5441 H 1 LIG1 0.0660 46 H 3.5025 2.5156 -1.7739 H 1 LIG1 0.0660 47 H 2.5346 2.2077 -3.2383 H 1 LIG1 0.0660 48 H -1.0976 3.7586 1.0785 H 1 LIG1 0.0660 49 H 0.5843 3.3101 0.8334 H 1 LIG1 0.0660 50 H -0.4313 3.8119 -0.5438 H 1 LIG1 0.0660 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 5 24 1 12 6 7 1 13 6 11 1 14 6 12 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 13 1 22 9 30 1 23 9 31 1 24 10 14 ar 25 10 16 ar 26 12 15 1 27 12 32 1 28 12 33 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 17 ar 33 15 18 1 34 15 19 1 35 15 36 1 36 16 20 ar 37 16 37 1 38 17 21 ar 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 46 20 21 ar 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.9730 0.0896 0.4011 O.3 1 T1 -0.3483 2 O3* 2.7278 2.2397 2.2542 O.3 1 T1 -0.3890 3 O5* 1.5096 2.1078 -1.7672 O.3 1 T1 -0.3924 4 O2 -1.4981 1.0889 -0.6596 O.2 1 T1 -0.2464 5 O4 -5.0064 -1.3189 0.9163 O.2 1 T1 -0.2674 6 N1 -1.1771 0.0077 1.3766 N.ar 1 T1 -0.2737 7 N3 -3.2352 -0.1147 0.1644 N.ar 1 T1 -0.2747 8 C3* 1.8331 2.1896 1.1591 C.3 1 T1 0.0876 9 C1* 0.2568 0.4657 1.5303 C.3 1 T1 0.1422 10 C2* 0.4118 1.9832 1.6604 C.3 1 T1 0.0214 11 C4* 2.1128 0.9377 0.2966 C.3 1 T1 0.1100 12 C5* 2.4229 1.1972 -1.1889 C.3 1 T1 0.0729 13 C6 -1.7375 -0.8487 2.3143 C.ar 1 T1 0.0199 14 C2 -1.9342 0.3762 0.2425 C.ar 1 T1 0.3313 15 C5 -3.0037 -1.3324 2.2346 C.ar 1 T1 0.0302 16 C4 -3.8458 -0.9547 1.0969 C.ar 1 T1 0.2568 17 C5M -3.5892 -2.2635 3.2836 C.3 1 T1 -0.0332 18 H3* 1.9239 3.1218 0.6008 H 1 T1 0.0621 19 H1* 0.6677 -0.0596 2.3942 H 1 T1 0.0840 20 H2*1 0.2371 2.3117 2.6856 H 1 T1 0.0335 21 H2*2 -0.2858 2.5046 1.0074 H 1 T1 0.0335 22 H4* 2.9471 0.3761 0.7209 H 1 T1 0.0646 23 H5*1 3.4230 1.6201 -1.2866 H 1 T1 0.0584 24 H5*2 2.4148 0.2628 -1.7507 H 1 T1 0.0584 25 H6 -1.1373 -1.1463 3.1623 H 1 T1 0.0816 26 H3* 2.5388 3.0136 2.7631 H 1 T1 0.2099 27 H3 -3.7804 0.1534 -0.6412 H 1 T1 0.1734 28 H5* 1.7158 2.2011 -2.6848 H 1 T1 0.2095 29 H5M1 -3.8779 -3.2129 2.8311 H 1 T1 0.0280 30 H5M2 -2.8766 -2.4760 4.0809 H 1 T1 0.0280 31 H5M3 -4.4750 -1.8171 3.7370 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 1.0906 0.1167 1.1761 O.3 1 T1 -0.3483 2 O3* 2.1166 3.4366 0.3570 O.3 1 T1 -0.3890 3 O5* 1.9697 1.2204 -1.5016 O.3 1 T1 -0.3924 4 O2 -0.9143 0.2082 -0.9077 O.2 1 T1 -0.2464 5 O4 -4.7547 -1.7602 0.4890 O.2 1 T1 -0.2674 6 N1 -1.2708 0.1604 1.3917 N.ar 1 T1 -0.2737 7 N3 -2.8292 -0.7573 -0.1735 N.ar 1 T1 -0.2747 8 C3* 1.6687 2.4318 1.2442 C.3 1 T1 0.0876 9 C1* 0.0384 0.8382 1.7344 C.3 1 T1 0.1422 10 C2* 0.1614 2.2674 1.2045 C.3 1 T1 0.0214 11 C4* 2.1857 1.0053 0.9459 C.3 1 T1 0.1100 12 C5* 2.7758 0.7203 -0.4530 C.3 1 T1 0.0729 13 C6 -2.1091 -0.2821 2.4062 C.ar 1 T1 0.0199 14 C2 -1.6204 -0.1025 0.0489 C.ar 1 T1 0.3313 15 C5 -3.2845 -0.9263 2.1895 C.ar 1 T1 0.0302 16 C4 -3.7125 -1.1943 0.8144 C.ar 1 T1 0.2568 17 C5M -4.1822 -1.3910 3.3245 C.3 1 T1 -0.0332 18 H3* 1.9634 2.7128 2.2564 H 1 T1 0.0621 19 H1* 0.1355 0.8017 2.8209 H 1 T1 0.0840 20 H2*1 -0.3774 2.9735 1.8368 H 1 T1 0.0335 21 H2*2 -0.2120 2.3436 0.1844 H 1 T1 0.0335 22 H4* 2.9522 0.7597 1.6821 H 1 T1 0.0646 23 H5*1 3.7577 1.1864 -0.5385 H 1 T1 0.0584 24 H5*2 2.9228 -0.3514 -0.5899 H 1 T1 0.0584 25 H6 -1.8173 -0.1010 3.4308 H 1 T1 0.0816 26 H3* 1.9322 3.1469 -0.5256 H 1 T1 0.2099 27 H3 -3.0840 -0.9390 -1.1328 H 1 T1 0.1734 28 H5* 2.3410 0.9442 -2.3258 H 1 T1 0.2095 29 H5M1 -4.3147 -2.4728 3.2863 H 1 T1 0.0280 30 H5M2 -3.7660 -1.1394 4.3004 H 1 T1 0.0280 31 H5M3 -5.1643 -0.9229 3.2492 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.4688 0.9043 -0.5293 O.3 1 T1 -0.3483 2 O3* 1.1051 1.8113 2.8088 O.3 1 T1 -0.3890 3 O5* 3.4104 1.5162 -0.3859 O.3 1 T1 -0.3924 4 O2 -2.3240 0.1384 -1.9045 O.2 1 T1 -0.2464 5 O4 -4.3861 -2.3855 1.2522 O.2 1 T1 -0.2674 6 N1 -1.7169 0.5556 0.2996 N.ar 1 T1 -0.2737 7 N3 -3.3433 -1.0983 -0.2990 N.ar 1 T1 -0.2747 8 C3* 1.1016 2.0594 1.4169 C.3 1 T1 0.0876 9 C1* -0.6821 1.5831 -0.1407 C.3 1 T1 0.1422 10 C2* -0.2597 2.5797 0.9534 C.3 1 T1 0.0214 11 C4* 1.3025 0.7619 0.6123 C.3 1 T1 0.1100 12 C5* 2.7430 0.4145 0.1960 C.3 1 T1 0.0729 13 C6 -1.8608 0.1345 1.6184 C.ar 1 T1 0.0199 14 C2 -2.4468 -0.1141 -0.7067 C.ar 1 T1 0.3313 15 C5 -2.7262 -0.8335 2.0159 C.ar 1 T1 0.0302 16 C4 -3.5560 -1.5093 1.0167 C.ar 1 T1 0.2568 17 C5M -2.8552 -1.2671 3.4671 C.3 1 T1 -0.0332 18 H3* 1.8657 2.8020 1.1870 H 1 T1 0.0621 19 H1* -1.1295 2.1081 -0.9867 H 1 T1 0.0840 20 H2*1 -1.0153 2.6921 1.7309 H 1 T1 0.0335 21 H2*2 -0.1322 3.5583 0.4891 H 1 T1 0.0335 22 H4* 0.9057 -0.0828 1.1781 H 1 T1 0.0646 23 H5*1 3.3117 0.1033 1.0727 H 1 T1 0.0584 24 H5*2 2.7466 -0.4241 -0.5008 H 1 T1 0.0584 25 H6 -1.2494 0.5793 2.3858 H 1 T1 0.0816 26 H3* 0.9905 2.6329 3.2618 H 1 T1 0.2099 27 H3 -3.8780 -1.5613 -1.0187 H 1 T1 0.1734 28 H5* 4.2826 1.2456 -0.6296 H 1 T1 0.2095 29 H5M1 -2.6022 -2.3227 3.5724 H 1 T1 0.0280 30 H5M2 -2.1946 -0.6983 4.1220 H 1 T1 0.0280 31 H5M3 -3.8778 -1.1235 3.8179 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.5597 0.6251 -0.4781 O.3 1 T1 -0.3483 2 O3* 1.8712 2.7078 1.9285 O.3 1 T1 -0.3890 3 O5* 3.3279 1.6030 -0.2679 O.3 1 T1 -0.3924 4 O2 -1.7634 -0.6677 -1.8187 O.2 1 T1 -0.2464 5 O4 -4.3705 -2.4924 1.4164 O.2 1 T1 -0.2674 6 N1 -1.6674 0.3461 0.2674 N.ar 1 T1 -0.2737 7 N3 -3.0582 -1.5531 -0.1785 N.ar 1 T1 -0.2747 8 C3* 0.8622 1.7801 1.5834 C.3 1 T1 0.0876 9 C1* -0.6195 1.3275 -0.2439 C.3 1 T1 0.1422 10 C2* -0.2215 2.4392 0.7342 C.3 1 T1 0.0214 11 C4* 1.3249 0.5814 0.7222 C.3 1 T1 0.1100 12 C5* 2.8209 0.4467 0.3711 C.3 1 T1 0.0729 13 C6 -2.1299 0.3046 1.5802 C.ar 1 T1 0.0199 14 C2 -2.1354 -0.6222 -0.6469 C.ar 1 T1 0.3313 15 C5 -3.0283 -0.6055 2.0378 C.ar 1 T1 0.0302 16 C4 -3.5547 -1.6204 1.1228 C.ar 1 T1 0.2568 17 C5M -3.5158 -0.6192 3.4778 C.3 1 T1 -0.0332 18 H3* 0.4395 1.4074 2.5159 H 1 T1 0.0621 19 H1* -1.0381 1.7304 -1.1684 H 1 T1 0.0840 20 H2*1 -1.0661 2.8542 1.2832 H 1 T1 0.0335 21 H2*2 0.2098 3.2462 0.1398 H 1 T1 0.0335 22 H4* 1.0235 -0.3306 1.2403 H 1 T1 0.0646 23 H5*1 3.4010 0.2724 1.2778 H 1 T1 0.0584 24 H5*2 2.9782 -0.4155 -0.2775 H 1 T1 0.0584 25 H6 -1.7791 1.0262 2.2978 H 1 T1 0.0816 26 H3* 2.3793 2.8898 1.1502 H 1 T1 0.2099 27 H3 -3.3938 -2.2407 -0.8364 H 1 T1 0.1734 28 H5* 4.2330 1.4492 -0.4937 H 1 T1 0.2095 29 H5M1 -3.2723 -1.5703 3.9527 H 1 T1 0.0280 30 H5M2 -3.0613 0.1754 4.0701 H 1 T1 0.0280 31 H5M3 -4.5975 -0.4858 3.5145 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.4851 0.6581 0.0096 O.3 1 T1 -0.3483 2 O3* 3.1646 0.8913 1.4516 O.3 1 T1 -0.3890 3 O5* 1.4673 2.8515 -1.9205 O.3 1 T1 -0.3924 4 O2 -1.7930 1.8860 1.3864 O.2 1 T1 -0.2464 5 O4 -5.1639 -1.1304 1.7260 O.2 1 T1 -0.2674 6 N1 -1.1739 -0.3579 1.3657 N.ar 1 T1 -0.2737 7 N3 -3.4509 0.3497 1.5630 N.ar 1 T1 -0.2747 8 C3* 1.9361 1.5777 1.6137 C.3 1 T1 0.0876 9 C1* 0.3044 -0.0801 1.1817 C.3 1 T1 0.1422 10 C2* 0.9335 0.7046 2.3417 C.3 1 T1 0.0214 11 C4* 1.2389 1.8425 0.2699 C.3 1 T1 0.1100 12 C5* 2.1760 2.1708 -0.9062 C.3 1 T1 0.0729 13 C6 -1.6354 -1.6674 1.3782 C.ar 1 T1 0.0199 14 C2 -2.1088 0.6989 1.4353 C.ar 1 T1 0.3313 15 C5 -2.9444 -2.0079 1.4967 C.ar 1 T1 0.0302 16 C4 -3.9531 -0.9514 1.6067 C.ar 1 T1 0.2568 17 C5M -3.4138 -3.4534 1.5134 C.3 1 T1 -0.0332 18 H3* 2.1316 2.5055 2.1523 H 1 T1 0.0621 19 H1* 0.7900 -1.0465 1.0411 H 1 T1 0.0840 20 H2*1 1.3741 0.0329 3.0794 H 1 T1 0.0335 21 H2*2 0.1938 1.3248 2.8455 H 1 T1 0.0335 22 H4* 0.5369 2.6641 0.4202 H 1 T1 0.0646 23 H5*1 2.9786 2.8297 -0.5735 H 1 T1 0.0584 24 H5*2 2.6400 1.2688 -1.3066 H 1 T1 0.0584 25 H6 -0.9145 -2.4681 1.2936 H 1 T1 0.0816 26 H3* 3.5485 0.7526 2.3043 H 1 T1 0.2099 27 H3 -4.1190 1.1037 1.6209 H 1 T1 0.1734 28 H5* 2.0624 3.0382 -2.6305 H 1 T1 0.2095 29 H5M1 -3.9376 -3.6728 2.4445 H 1 T1 0.0280 30 H5M2 -4.0966 -3.6414 0.6841 H 1 T1 0.0280 31 H5M3 -2.5811 -4.1517 1.4258 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.4353 1.2308 -0.4416 O.3 1 T1 -0.3483 2 O3* 2.2627 -0.3468 2.1185 O.3 1 T1 -0.3890 3 O5* 0.8818 3.7166 1.3048 O.3 1 T1 -0.3924 4 O2 -2.2695 0.3459 -1.9490 O.2 1 T1 -0.2464 5 O4 -4.8911 -1.1511 1.4379 O.2 1 T1 -0.2674 6 N1 -1.1595 -0.4757 -0.0797 N.ar 1 T1 -0.2737 7 N3 -3.5492 -0.4207 -0.2402 N.ar 1 T1 -0.2747 8 C3* 2.0503 0.1598 0.8161 C.3 1 T1 0.0876 9 C1* 0.1941 -0.1184 -0.6808 C.3 1 T1 0.1422 10 C2* 1.3846 -0.8821 -0.0819 C.3 1 T1 0.0214 11 C4* 1.0851 1.3571 0.8177 C.3 1 T1 0.1100 12 C5* 1.7958 2.7162 0.9081 C.3 1 T1 0.0729 13 C6 -1.3172 -0.9481 1.2202 C.ar 1 T1 0.0199 14 C2 -2.3145 -0.1513 -0.8246 C.ar 1 T1 0.3313 15 C5 -2.5210 -1.1999 1.7956 C.ar 1 T1 0.0302 16 C4 -3.7470 -0.9471 1.0360 C.ar 1 T1 0.2568 17 C5M -2.6537 -1.7152 3.2196 C.3 1 T1 -0.0332 18 H3* 3.0094 0.4454 0.3814 H 1 T1 0.0621 19 H1* 0.1069 -0.3169 -1.7506 H 1 T1 0.0840 20 H2*1 2.0640 -1.1544 -0.8904 H 1 T1 0.0335 21 H2*2 1.0850 -1.8085 0.4073 H 1 T1 0.0335 22 H4* 0.3526 1.2513 1.6201 H 1 T1 0.0646 23 H5*1 2.5832 2.6763 1.6615 H 1 T1 0.0584 24 H5*2 2.2660 2.9821 -0.0392 H 1 T1 0.0584 25 H6 -0.4458 -1.1169 1.8312 H 1 T1 0.0816 26 H3* 1.4266 -0.5630 2.5017 H 1 T1 0.2099 27 H3 -4.3724 -0.2066 -0.7831 H 1 T1 0.1734 28 H5* 1.3400 4.5416 1.3550 H 1 T1 0.2095 29 H5M1 -3.2086 -1.0030 3.8314 H 1 T1 0.0280 30 H5M2 -3.1878 -2.6660 3.2322 H 1 T1 0.0280 31 H5M3 -1.6819 -1.8724 3.6882 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.0821 1.8211 0.3967 O.3 1 T1 -0.3483 2 O3* 3.4138 1.3143 1.5790 O.3 1 T1 -0.3890 3 O5* 1.6370 2.4077 -2.0635 O.3 1 T1 -0.3924 4 O2 -0.0977 -1.0008 -0.2389 O.2 1 T1 -0.2464 5 O4 -4.2074 -2.5986 0.8260 O.2 1 T1 -0.2674 6 N1 -1.2543 0.1526 1.4195 N.ar 1 T1 -0.2737 7 N3 -2.1508 -1.7776 0.3276 N.ar 1 T1 -0.2747 8 C3* 2.0744 1.7590 1.6699 C.3 1 T1 0.0876 9 C1* -0.1798 1.2007 1.6150 C.3 1 T1 0.1422 10 C2* 1.1506 0.6442 2.1139 C.3 1 T1 0.0214 11 C4* 1.4469 2.2532 0.3448 C.3 1 T1 0.1100 12 C5* 2.0677 1.6677 -0.9402 C.3 1 T1 0.0729 13 C6 -2.4466 0.2425 2.1252 C.ar 1 T1 0.0199 14 C2 -1.0981 -0.8762 0.4644 C.ar 1 T1 0.3313 15 C5 -3.4756 -0.6326 1.9870 C.ar 1 T1 0.0302 16 C4 -3.3528 -1.7394 1.0354 C.ar 1 T1 0.2568 17 C5M -4.7654 -0.5082 2.7814 C.3 1 T1 -0.0332 18 H3* 2.0287 2.5658 2.4031 H 1 T1 0.0621 19 H1* -0.5876 1.9468 2.2990 H 1 T1 0.0840 20 H2*1 1.4029 -0.2912 1.6166 H 1 T1 0.0335 21 H2*2 1.1340 0.4840 3.1922 H 1 T1 0.0335 22 H4* 1.4933 3.3429 0.3144 H 1 T1 0.0646 23 H5*1 3.1545 1.7461 -0.9190 H 1 T1 0.0584 24 H5*2 1.8233 0.6130 -1.0615 H 1 T1 0.0584 25 H6 -2.5670 1.0514 2.8316 H 1 T1 0.0816 26 H3* 3.6978 1.0309 2.4349 H 1 T1 0.2099 27 H3 -2.0378 -2.5177 -0.3489 H 1 T1 0.1734 28 H5* 2.0164 2.0242 -2.8394 H 1 T1 0.2095 29 H5M1 -4.9302 -1.4033 3.3823 H 1 T1 0.0280 30 H5M2 -4.7458 0.3482 3.4558 H 1 T1 0.0280 31 H5M3 -5.6157 -0.3856 2.1096 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE TELBIVUDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O4* 0.1584 1.5801 0.3715 O.3 1 T1 -0.3483 2 O3* 3.4921 1.1359 1.5109 O.3 1 T1 -0.3890 3 O5* 1.6121 3.2830 -1.7276 O.3 1 T1 -0.3924 4 O2 0.0178 -1.3219 0.0064 O.2 1 T1 -0.2464 5 O4 -4.1571 -2.7442 1.0747 O.2 1 T1 -0.2674 6 N1 -1.1684 -0.0034 1.5109 N.ar 1 T1 -0.2737 7 N3 -2.0697 -2.0090 0.5702 N.ar 1 T1 -0.2747 8 C3* 2.2182 0.7723 1.0176 C.3 1 T1 0.0876 9 C1* -0.0779 1.0389 1.6333 C.3 1 T1 0.1422 10 C2* 1.2541 0.4754 2.1567 C.3 1 T1 0.0214 11 C4* 1.5352 1.9199 0.2673 C.3 1 T1 0.1100 12 C5* 1.9393 2.0099 -1.2120 C.3 1 T1 0.0729 13 C6 -2.3800 0.1737 2.1650 C.ar 1 T1 0.0199 14 C2 -1.0039 -1.1172 0.6588 C.ar 1 T1 0.3313 15 C5 -3.4218 -0.6923 2.0737 C.ar 1 T1 0.0302 16 C4 -3.2921 -1.8845 1.2321 C.ar 1 T1 0.2568 17 C5M -4.7336 -0.4716 2.8089 C.3 1 T1 -0.0332 18 H3* 2.3130 -0.1016 0.3724 H 1 T1 0.0621 19 H1* -0.4673 1.8212 2.2863 H 1 T1 0.0840 20 H2*1 1.1940 -0.5860 2.3994 H 1 T1 0.0335 21 H2*2 1.5187 1.0190 3.0648 H 1 T1 0.0335 22 H4* 1.7140 2.8629 0.7886 H 1 T1 0.0646 23 H5*1 3.0175 1.8827 -1.3141 H 1 T1 0.0584 24 H5*2 1.4631 1.2246 -1.8002 H 1 T1 0.0584 25 H6 -2.5061 1.0479 2.7878 H 1 T1 0.0816 26 H3* 3.3992 1.8992 2.0603 H 1 T1 0.2099 27 H3 -1.9509 -2.8106 -0.0311 H 1 T1 0.1734 28 H5* 1.8670 3.3143 -2.6372 H 1 T1 0.2095 29 H5M1 -4.9370 -1.3044 3.4831 H 1 T1 0.0280 30 H5M2 -4.7175 0.4428 3.4025 H 1 T1 0.0280 31 H5M3 -5.5590 -0.3957 2.1001 H 1 T1 0.0280 @BOND 1 1 9 1 2 1 11 1 3 2 26 1 4 2 8 1 5 3 12 1 6 3 28 1 7 4 14 2 8 5 16 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 7 27 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 12 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 15 ar 27 13 25 1 28 15 16 ar 29 15 17 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1005 1.5342 0.0573 O.3 1 LIG1 -0.3915 2 C -1.2948 -0.4615 0.2031 C.3 1 LIG1 -0.0126 3 C 0.1392 0.1213 0.0939 C.3 1 LIG1 0.0585 4 C -1.2437 -2.0040 0.0890 C.3 1 LIG1 -0.0474 5 C 0.8950 -1.8918 -1.2783 C.3 1 LIG1 -0.0415 6 C 0.8523 -0.3564 -1.1855 C.3 1 LIG1 -0.0240 7 C -0.5304 -2.4636 -1.1919 C.3 1 LIG1 -0.0500 8 C -2.0761 0.0334 1.4564 C.3 1 LIG1 -0.0415 9 C 1.6123 -2.3592 -2.5529 C.3 1 LIG1 -0.0623 10 C -3.5774 -0.2939 1.3754 C.3 1 LIG1 -0.0623 11 C -1.4898 -0.4425 2.7988 C.3 1 LIG1 -0.0623 12 H -1.8428 -0.0990 -0.6685 H 1 LIG1 0.0328 13 H 0.7320 -0.1805 0.9575 H 1 LIG1 0.0596 14 H -0.7259 -2.4284 0.9492 H 1 LIG1 0.0269 15 H -2.2495 -2.4225 0.0971 H 1 LIG1 0.0269 16 H 1.4626 -2.2666 -0.4252 H 1 LIG1 0.0299 17 H 0.3420 0.0455 -2.0625 H 1 LIG1 0.0293 18 H 1.8679 0.0410 -1.2115 H 1 LIG1 0.0293 19 H -0.4968 -3.5534 -1.2181 H 1 LIG1 0.0268 20 H -1.1089 -2.1524 -2.0630 H 1 LIG1 0.0268 21 H -2.0190 1.1222 1.4627 H 1 LIG1 0.0299 22 H 1.6672 -3.4473 -2.5958 H 1 LIG1 0.0232 23 H 1.0936 -2.0165 -3.4488 H 1 LIG1 0.0232 24 H 2.6326 -1.9769 -2.5921 H 1 LIG1 0.0232 25 H -4.1243 0.1887 2.1859 H 1 LIG1 0.0232 26 H -4.0091 0.0576 0.4379 H 1 LIG1 0.0232 27 H -3.7654 -1.3646 1.4508 H 1 LIG1 0.0232 28 H -2.0326 0.0003 3.6344 H 1 LIG1 0.0232 29 H -1.5554 -1.5247 2.9100 H 1 LIG1 0.0232 30 H -0.4452 -0.1547 2.9108 H 1 LIG1 0.0232 31 H 0.9872 1.8593 0.0244 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7443 1.1329 0.9907 O.3 1 LIG1 -0.3915 2 C -0.7723 -0.8352 1.0715 C.3 1 LIG1 -0.0126 3 C 0.5439 -0.1922 0.5478 C.3 1 LIG1 0.0585 4 C -0.7129 -2.3246 0.6467 C.3 1 LIG1 -0.0474 5 C 0.6220 -1.7540 -1.4540 C.3 1 LIG1 -0.0415 6 C 0.6661 -0.2851 -0.9844 C.3 1 LIG1 -0.0240 7 C -0.6078 -2.4887 -0.8820 C.3 1 LIG1 -0.0500 8 C -2.1097 -0.1329 0.6459 C.3 1 LIG1 -0.0415 9 C 0.6787 -1.8581 -2.9845 C.3 1 LIG1 -0.0623 10 C -3.3581 -0.9163 1.1011 C.3 1 LIG1 -0.0623 11 C -2.2431 1.3147 1.1588 C.3 1 LIG1 -0.0623 12 H -0.7351 -0.8133 2.1617 H 1 LIG1 0.0328 13 H 1.3783 -0.7494 0.9767 H 1 LIG1 0.0596 14 H 0.1595 -2.7908 1.1067 H 1 LIG1 0.0269 15 H -1.5591 -2.8902 1.0329 H 1 LIG1 0.0269 16 H 1.5107 -2.2503 -1.0610 H 1 LIG1 0.0299 17 H -0.1271 0.2902 -1.4626 H 1 LIG1 0.0293 18 H 1.6048 0.1672 -1.3071 H 1 LIG1 0.0293 19 H -0.5475 -3.5494 -1.1279 H 1 LIG1 0.0268 20 H -1.5174 -2.1222 -1.3584 H 1 LIG1 0.0268 21 H -2.1559 -0.0837 -0.4413 H 1 LIG1 0.0299 22 H 0.6941 -2.8996 -3.3070 H 1 LIG1 0.0232 23 H -0.1852 -1.3792 -3.4467 H 1 LIG1 0.0232 24 H 1.5753 -1.3785 -3.3780 H 1 LIG1 0.0232 25 H -4.2736 -0.3664 0.8814 H 1 LIG1 0.0232 26 H -3.4517 -1.8722 0.5871 H 1 LIG1 0.0232 27 H -3.3380 -1.1067 2.1746 H 1 LIG1 0.0232 28 H -3.2451 1.7076 0.9846 H 1 LIG1 0.0232 29 H -2.0462 1.3785 2.2293 H 1 LIG1 0.0232 30 H -1.5656 1.9936 0.6441 H 1 LIG1 0.0232 31 H 1.5951 1.4229 0.6989 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8315 0.5241 0.7224 O.3 1 LIG1 -0.3915 2 C -1.3521 -0.4702 0.1634 C.3 1 LIG1 -0.0126 3 C -0.1433 0.3873 -0.2929 C.3 1 LIG1 0.0585 4 C -0.9379 -1.9431 0.3791 C.3 1 LIG1 -0.0474 5 C 0.9292 -1.6973 -1.3372 C.3 1 LIG1 -0.0415 6 C 0.5284 -0.2208 -1.5408 C.3 1 LIG1 -0.0240 7 C -0.2836 -2.5307 -0.8822 C.3 1 LIG1 -0.0500 8 C -2.1840 0.1477 1.3247 C.3 1 LIG1 -0.0415 9 C 1.5687 -2.2841 -2.6038 C.3 1 LIG1 -0.0623 10 C -3.6431 -0.3409 1.2961 C.3 1 LIG1 -0.0623 11 C -1.5904 -0.0594 2.7321 C.3 1 LIG1 -0.0623 12 H -2.0215 -0.4731 -0.6985 H 1 LIG1 0.0328 13 H -0.4904 1.3911 -0.5405 H 1 LIG1 0.0596 14 H -0.2398 -2.0203 1.2133 H 1 LIG1 0.0269 15 H -1.8052 -2.5466 0.6460 H 1 LIG1 0.0269 16 H 1.6793 -1.7396 -0.5461 H 1 LIG1 0.0299 17 H -0.1622 -0.1513 -2.3825 H 1 LIG1 0.0293 18 H 1.4016 0.3704 -1.8200 H 1 LIG1 0.0293 19 H 0.0235 -3.5587 -0.6866 H 1 LIG1 0.0268 20 H -1.0210 -2.5782 -1.6847 H 1 LIG1 0.0268 21 H -2.2242 1.2240 1.1522 H 1 LIG1 0.0299 22 H 1.8840 -3.3153 -2.4428 H 1 LIG1 0.0232 23 H 0.8705 -2.2764 -3.4414 H 1 LIG1 0.0232 24 H 2.4496 -1.7135 -2.8993 H 1 LIG1 0.0232 25 H -4.2395 0.1628 2.0575 H 1 LIG1 0.0232 26 H -4.1120 -0.1380 0.3328 H 1 LIG1 0.0232 27 H -3.7124 -1.4128 1.4815 H 1 LIG1 0.0232 28 H -2.2001 0.4416 3.4845 H 1 LIG1 0.0232 29 H -1.5500 -1.1147 3.0017 H 1 LIG1 0.0232 30 H -0.5850 0.3475 2.8220 H 1 LIG1 0.0232 31 H 1.5256 1.0790 0.4010 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4565 0.2454 0.8602 O.3 1 LIG1 -0.3915 2 C -0.8255 -0.5827 1.0286 C.3 1 LIG1 -0.0126 3 C 0.1795 0.3149 0.2541 C.3 1 LIG1 0.0585 4 C -0.4264 -2.0672 0.8235 C.3 1 LIG1 -0.0474 5 C 0.6266 -1.5690 -1.4356 C.3 1 LIG1 -0.0415 6 C 0.2957 -0.0756 -1.2346 C.3 1 LIG1 -0.0240 7 C -0.3641 -2.4588 -0.6625 C.3 1 LIG1 -0.0500 8 C -2.3204 -0.2846 0.6854 C.3 1 LIG1 -0.0415 9 C 0.6697 -1.9391 -2.9250 C.3 1 LIG1 -0.0623 10 C -3.3002 -1.2139 1.4285 C.3 1 LIG1 -0.0623 11 C -2.7170 1.1766 0.9757 C.3 1 LIG1 -0.0623 12 H -0.7084 -0.3644 2.0914 H 1 LIG1 0.0328 13 H -0.1049 1.3628 0.3243 H 1 LIG1 0.0596 14 H 0.5555 -2.2369 1.2670 H 1 LIG1 0.0269 15 H -1.0891 -2.7405 1.3643 H 1 LIG1 0.0269 16 H 1.6223 -1.7498 -1.0278 H 1 LIG1 0.0299 17 H -0.6433 0.1557 -1.7385 H 1 LIG1 0.0293 18 H 1.0522 0.5415 -1.7211 H 1 LIG1 0.0293 19 H -0.0641 -3.5037 -0.7482 H 1 LIG1 0.0268 20 H -1.3571 -2.3912 -1.1077 H 1 LIG1 0.0268 21 H -2.4774 -0.4493 -0.3804 H 1 LIG1 0.0299 22 H 0.9450 -2.9853 -3.0618 H 1 LIG1 0.0232 23 H -0.2995 -1.7851 -3.4005 H 1 LIG1 0.0232 24 H 1.4027 -1.3338 -3.4590 H 1 LIG1 0.0232 25 H -4.3351 -0.9212 1.2485 H 1 LIG1 0.0232 26 H -3.2149 -2.2476 1.0957 H 1 LIG1 0.0232 27 H -3.1332 -1.1880 2.5057 H 1 LIG1 0.0232 28 H -3.7856 1.3319 0.8242 H 1 LIG1 0.0232 29 H -2.4878 1.4536 2.0051 H 1 LIG1 0.0232 30 H -2.2127 1.8800 0.3148 H 1 LIG1 0.0232 31 H 2.0413 0.8264 0.3982 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0713 1.3934 -1.1121 O.3 1 LIG1 -0.3915 2 C -1.4417 -0.1052 0.2052 C.3 1 LIG1 -0.0126 3 C -0.0280 0.5039 -0.0118 C.3 1 LIG1 0.0585 4 C -1.7590 -1.2201 -0.8240 C.3 1 LIG1 -0.0474 5 C 0.7080 -1.5406 -1.3780 C.3 1 LIG1 -0.0415 6 C 1.0834 -0.5331 -0.2756 C.3 1 LIG1 -0.0240 7 C -0.6197 -2.2344 -1.0353 C.3 1 LIG1 -0.0500 8 C -1.7870 -0.4352 1.6900 C.3 1 LIG1 -0.0415 9 C 1.8310 -2.5618 -1.6098 C.3 1 LIG1 -0.0623 10 C -3.3067 -0.4270 1.9386 C.3 1 LIG1 -0.0623 11 C -1.1760 -1.7290 2.2545 C.3 1 LIG1 -0.0623 12 H -2.1319 0.7061 -0.0336 H 1 LIG1 0.0328 13 H 0.2492 1.1097 0.8514 H 1 LIG1 0.0596 14 H -2.6773 -1.7431 -0.5594 H 1 LIG1 0.0269 15 H -1.9624 -0.7461 -1.7851 H 1 LIG1 0.0269 16 H 0.5699 -0.9912 -2.3104 H 1 LIG1 0.0299 17 H 2.0072 -0.0189 -0.5444 H 1 LIG1 0.0293 18 H 1.3134 -1.0707 0.6422 H 1 LIG1 0.0293 19 H -0.4894 -2.8587 -0.1534 H 1 LIG1 0.0268 20 H -0.8960 -2.9150 -1.8413 H 1 LIG1 0.0268 21 H -1.3898 0.3819 2.2934 H 1 LIG1 0.0299 22 H 1.5745 -3.2517 -2.4143 H 1 LIG1 0.0232 23 H 2.7617 -2.0659 -1.8867 H 1 LIG1 0.0232 24 H 2.0221 -3.1524 -0.7132 H 1 LIG1 0.0232 25 H -3.5298 -0.5535 2.9984 H 1 LIG1 0.0232 26 H -3.7574 0.5153 1.6258 H 1 LIG1 0.0232 27 H -3.8093 -1.2312 1.4015 H 1 LIG1 0.0232 28 H -1.3832 -1.8151 3.3215 H 1 LIG1 0.0232 29 H -1.5984 -2.6135 1.7789 H 1 LIG1 0.0232 30 H -0.0951 -1.7601 2.1432 H 1 LIG1 0.0232 31 H 0.7773 1.7983 -1.2059 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0529 1.1388 -0.3794 O.3 1 LIG1 -0.3915 2 C -1.0854 -0.8358 0.6383 C.3 1 LIG1 -0.0126 3 C 0.2214 -0.0472 0.3437 C.3 1 LIG1 0.0585 4 C -1.6431 -1.4386 -0.6755 C.3 1 LIG1 -0.0474 5 C 0.6721 -1.4840 -1.7311 C.3 1 LIG1 -0.0415 6 C 1.2512 -0.8898 -0.4340 C.3 1 LIG1 -0.0240 7 C -0.5997 -2.2882 -1.4186 C.3 1 LIG1 -0.0500 8 C -2.1477 -0.0103 1.4272 C.3 1 LIG1 -0.0415 9 C 1.7109 -2.3391 -2.4710 C.3 1 LIG1 -0.0623 10 C -3.4060 -0.8321 1.7681 C.3 1 LIG1 -0.0623 11 C -1.5853 0.5955 2.7279 C.3 1 LIG1 -0.0623 12 H -0.8048 -1.6768 1.2746 H 1 LIG1 0.0328 13 H 0.6922 0.2486 1.2807 H 1 LIG1 0.0596 14 H -2.5027 -2.0759 -0.4741 H 1 LIG1 0.0269 15 H -1.9982 -0.6403 -1.3283 H 1 LIG1 0.0269 16 H 0.3968 -0.6609 -2.3921 H 1 LIG1 0.0299 17 H 2.1322 -0.2868 -0.6582 H 1 LIG1 0.0293 18 H 1.5979 -1.7014 0.2073 H 1 LIG1 0.0293 19 H -0.3466 -3.1610 -0.8152 H 1 LIG1 0.0268 20 H -1.0345 -2.6697 -2.3432 H 1 LIG1 0.0268 21 H -2.4710 0.8204 0.7985 H 1 LIG1 0.0299 22 H 1.3045 -2.7303 -3.4041 H 1 LIG1 0.0232 23 H 2.5968 -1.7535 -2.7185 H 1 LIG1 0.0232 24 H 2.0310 -3.1877 -1.8657 H 1 LIG1 0.0232 25 H -4.0947 -0.2577 2.3884 H 1 LIG1 0.0232 26 H -3.9629 -1.1171 0.8764 H 1 LIG1 0.0232 27 H -3.1512 -1.7410 2.3140 H 1 LIG1 0.0232 28 H -2.3655 1.1045 3.2946 H 1 LIG1 0.0232 29 H -1.1580 -0.1736 3.3720 H 1 LIG1 0.0232 30 H -0.8142 1.3395 2.5306 H 1 LIG1 0.0232 31 H 0.7571 1.6085 -0.5064 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0632 1.6578 0.1077 O.3 1 LIG1 -0.3915 2 C -1.5413 -0.2102 -0.0360 C.3 1 LIG1 -0.0126 3 C -0.2558 0.4693 -0.5875 C.3 1 LIG1 0.0585 4 C -1.7888 -1.5566 -0.7624 C.3 1 LIG1 -0.0474 5 C 0.6684 -1.7341 -1.4502 C.3 1 LIG1 -0.0415 6 C 0.9736 -0.4537 -0.6528 C.3 1 LIG1 -0.0240 7 C -0.5462 -2.4654 -0.8527 C.3 1 LIG1 -0.0500 8 C -1.7251 -0.2447 1.5179 C.3 1 LIG1 -0.0415 9 C 1.8956 -2.6537 -1.5271 C.3 1 LIG1 -0.0623 10 C -3.2110 -0.3531 1.9078 C.3 1 LIG1 -0.0623 11 C -0.9152 -1.3084 2.2786 C.3 1 LIG1 -0.0623 12 H -2.3434 0.4473 -0.3752 H 1 LIG1 0.0328 13 H -0.4717 0.7765 -1.6120 H 1 LIG1 0.0596 14 H -2.6139 -2.1011 -0.3044 H 1 LIG1 0.0269 15 H -2.1150 -1.3387 -1.7802 H 1 LIG1 0.0269 16 H 0.4140 -1.4417 -2.4701 H 1 LIG1 0.0299 17 H 1.7976 0.0777 -1.1308 H 1 LIG1 0.0293 18 H 1.3256 -0.7043 0.3458 H 1 LIG1 0.0293 19 H -0.2856 -2.8617 0.1265 H 1 LIG1 0.0268 20 H -0.7869 -3.3344 -1.4660 H 1 LIG1 0.0268 21 H -1.4036 0.7200 1.9093 H 1 LIG1 0.0299 22 H 1.6844 -3.5416 -2.1237 H 1 LIG1 0.0232 23 H 2.7416 -2.1423 -1.9872 H 1 LIG1 0.0232 24 H 2.2060 -2.9849 -0.5356 H 1 LIG1 0.0232 25 H -3.3385 -0.2676 2.9874 H 1 LIG1 0.0232 26 H -3.8020 0.4412 1.4510 H 1 LIG1 0.0232 27 H -3.6423 -1.3066 1.6038 H 1 LIG1 0.0232 28 H -1.0279 -1.1747 3.3548 H 1 LIG1 0.0232 29 H -1.2598 -2.3163 2.0499 H 1 LIG1 0.0232 30 H 0.1494 -1.2499 2.0682 H 1 LIG1 0.0232 31 H 0.7950 2.0721 -0.3234 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MENTHOL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6782 0.9993 0.8098 O.3 1 LIG1 -0.3915 2 C -1.0350 -0.7602 0.6148 C.3 1 LIG1 -0.0126 3 C -0.0104 0.1714 -0.1059 C.3 1 LIG1 0.0585 4 C -1.5136 -1.8570 -0.3753 C.3 1 LIG1 -0.0474 5 C 0.5409 -1.6299 -1.8351 C.3 1 LIG1 -0.0415 6 C 1.1009 -0.6006 -0.8459 C.3 1 LIG1 -0.0240 7 C -0.3710 -2.6017 -1.0783 C.3 1 LIG1 -0.0500 8 C -2.2681 -0.0059 1.2216 C.3 1 LIG1 -0.0415 9 C 1.6629 -2.3701 -2.5777 C.3 1 LIG1 -0.0623 10 C -3.2873 -0.9602 1.8792 C.3 1 LIG1 -0.0623 11 C -1.9060 1.0826 2.2514 C.3 1 LIG1 -0.0623 12 H -0.5103 -1.2645 1.4281 H 1 LIG1 0.0328 13 H -0.5395 0.8070 -0.8173 H 1 LIG1 0.0596 14 H -2.1099 -2.6070 0.1422 H 1 LIG1 0.0269 15 H -2.1644 -1.4104 -1.1284 H 1 LIG1 0.0269 16 H -0.0578 -1.1024 -2.5793 H 1 LIG1 0.0299 17 H 1.7447 0.1018 -1.3774 H 1 LIG1 0.0293 18 H 1.7379 -1.1117 -0.1215 H 1 LIG1 0.0293 19 H 0.2079 -3.1628 -0.3431 H 1 LIG1 0.0268 20 H -0.7874 -3.3360 -1.7687 H 1 LIG1 0.0268 21 H -2.7876 0.4959 0.4041 H 1 LIG1 0.0299 22 H 1.2550 -3.0835 -3.2943 H 1 LIG1 0.0232 23 H 2.2940 -1.6737 -3.1303 H 1 LIG1 0.0232 24 H 2.3012 -2.9211 -1.8861 H 1 LIG1 0.0232 25 H -4.0861 -0.4076 2.3747 H 1 LIG1 0.0232 26 H -3.7779 -1.6053 1.1515 H 1 LIG1 0.0232 27 H -2.8114 -1.5926 2.6293 H 1 LIG1 0.0232 28 H -2.7947 1.4727 2.7482 H 1 LIG1 0.0232 29 H -1.2408 0.6949 3.0235 H 1 LIG1 0.0232 30 H -1.4271 1.9415 1.7836 H 1 LIG1 0.0232 31 H 1.2557 1.5693 0.3256 H 1 LIG1 0.2098 @BOND 1 1 31 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 8 1 6 2 12 1 7 3 6 1 8 3 13 1 9 4 7 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 7 1 14 5 9 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 10 1 21 8 11 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 @MOLECULE MARAVIROC 78 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.0454 -0.9745 1.4810 C.3 1 LIG1 0.0014 2 C 0.6869 -0.6465 2.1363 C.3 1 LIG1 -0.0175 3 N 2.6319 0.1943 0.8215 N.3 1 LIG1 -0.2963 4 C -0.3703 -0.0500 1.1703 C.3 1 LIG1 0.0495 5 C 3.7794 -0.1564 -0.0158 C.3 1 LIG1 0.0126 6 C 3.2029 1.1819 1.7422 C.3 1 LIG1 0.0126 7 N -1.6216 0.3051 1.8431 N.am 1 LIG1 -0.3082 8 C -0.5884 -0.8456 -0.1163 C.ar 1 LIG1 -0.0272 9 C 3.9819 1.0143 -1.0100 C.3 1 LIG1 -0.0163 10 C 4.9453 -0.3139 0.9764 C.3 1 LIG1 -0.0358 11 C 3.2983 2.4974 0.9301 C.3 1 LIG1 -0.0163 12 C 4.5663 0.5947 2.1481 C.3 1 LIG1 -0.0358 13 C -2.4658 -0.5017 2.5084 C.2 1 LIG1 0.2166 14 C -0.7717 -2.2469 -0.0939 C.ar 1 LIG1 -0.0568 15 C -0.6135 -0.1688 -1.3557 C.ar 1 LIG1 -0.0568 16 C 4.2542 2.3531 -0.2806 C.3 1 LIG1 0.0401 17 O -2.2786 -1.7075 2.6674 O.2 1 LIG1 -0.2755 18 C -3.7234 0.1610 3.0868 C.3 1 LIG1 0.0359 19 C -0.9712 -2.9591 -1.2923 C.ar 1 LIG1 -0.0614 20 C -0.8119 -0.8808 -2.5544 C.ar 1 LIG1 -0.0614 21 N 4.3633 3.4868 -1.2204 N.ar 1 LIG1 -0.3116 22 C -4.9990 -0.4402 2.4597 C.3 1 LIG1 -0.0365 23 C -3.7619 0.0237 4.6236 C.3 1 LIG1 -0.0365 24 C -0.9907 -2.2766 -2.5232 C.ar 1 LIG1 -0.0617 25 C 3.4927 4.4289 -1.6897 C.ar 1 LIG1 0.1363 26 C 5.4665 3.7837 -1.9516 C.ar 1 LIG1 0.1306 27 C -6.2653 0.2117 3.0383 C.3 1 LIG1 0.0114 28 C -5.0235 0.6775 5.2102 C.3 1 LIG1 0.0114 29 C 2.0552 4.6091 -1.2639 C.3 1 LIG1 0.0135 30 N 4.0047 5.1721 -2.6783 N.ar 1 LIG1 -0.1341 31 C 6.7716 3.0626 -1.8097 C.3 1 LIG1 -0.0044 32 N 5.3041 4.7740 -2.8255 N.ar 1 LIG1 -0.1346 33 C -6.3006 0.1047 4.5723 C.3 1 LIG1 0.2490 34 C 1.5340 6.0374 -1.5153 C.3 1 LIG1 -0.0557 35 C 1.1214 3.5742 -1.9106 C.3 1 LIG1 -0.0557 36 F -7.3565 0.7755 5.0321 F 1 LIG1 -0.2057 37 F -6.4354 -1.1750 4.9238 F 1 LIG1 -0.2057 38 H 2.7261 -1.3924 2.2228 H 1 LIG1 0.0427 39 H 1.8941 -1.7555 0.7354 H 1 LIG1 0.0427 40 H 0.8295 0.0307 2.9782 H 1 LIG1 0.0299 41 H 0.3108 -1.5699 2.5754 H 1 LIG1 0.0299 42 H 0.0284 0.9161 0.8585 H 1 LIG1 0.0549 43 H 3.6014 -1.0750 -0.5766 H 1 LIG1 0.0463 44 H 2.5672 1.3486 2.6112 H 1 LIG1 0.0463 45 H -1.8844 1.2777 1.7809 H 1 LIG1 0.1493 46 H 4.8026 0.7747 -1.6846 H 1 LIG1 0.0300 47 H 3.0991 1.1010 -1.6422 H 1 LIG1 0.0300 48 H 5.0205 -1.3481 1.3144 H 1 LIG1 0.0281 49 H 5.9052 -0.0474 0.5328 H 1 LIG1 0.0281 50 H 2.2800 2.6924 0.6110 H 1 LIG1 0.0300 51 H 3.6093 3.3257 1.5672 H 1 LIG1 0.0300 52 H 5.3100 1.3689 2.3390 H 1 LIG1 0.0281 53 H 4.4721 0.0069 3.0618 H 1 LIG1 0.0281 54 H -0.7566 -2.7859 0.8412 H 1 LIG1 0.0621 55 H -0.4793 0.9021 -1.3937 H 1 LIG1 0.0621 56 H 5.2423 2.2690 0.1675 H 1 LIG1 0.0530 57 H -3.6950 1.2245 2.8426 H 1 LIG1 0.0394 58 H -1.1090 -4.0300 -1.2663 H 1 LIG1 0.0618 59 H -0.8276 -0.3553 -3.4978 H 1 LIG1 0.0618 60 H -4.9842 -0.3087 1.3769 H 1 LIG1 0.0274 61 H -5.0357 -1.5161 2.6381 H 1 LIG1 0.0274 62 H -3.7379 -1.0292 4.9088 H 1 LIG1 0.0274 63 H -2.8759 0.4822 5.0649 H 1 LIG1 0.0274 64 H -1.1433 -2.8231 -3.4422 H 1 LIG1 0.0618 65 H -6.2948 1.2621 2.7455 H 1 LIG1 0.0323 66 H -7.1539 -0.2526 2.6091 H 1 LIG1 0.0323 67 H -5.0487 0.5372 6.2914 H 1 LIG1 0.0323 68 H -4.9828 1.7542 5.0402 H 1 LIG1 0.0323 69 H 2.0116 4.5291 -0.1839 H 1 LIG1 0.0374 70 H 6.6609 2.0085 -2.0587 H 1 LIG1 0.0308 71 H 7.5156 3.4911 -2.4820 H 1 LIG1 0.0308 72 H 7.1474 3.1531 -0.7906 H 1 LIG1 0.0308 73 H 0.5227 6.1591 -1.1263 H 1 LIG1 0.0236 74 H 2.1643 6.7790 -1.0232 H 1 LIG1 0.0236 75 H 1.5047 6.2755 -2.5792 H 1 LIG1 0.0236 76 H 0.0900 3.7200 -1.5890 H 1 LIG1 0.0236 77 H 1.1449 3.6473 -2.9983 H 1 LIG1 0.0236 78 H 1.4007 2.5581 -1.6399 H 1 LIG1 0.0236 @BOND 1 1 2 1 2 1 3 1 3 1 38 1 4 1 39 1 5 2 4 1 6 2 40 1 7 2 41 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 8 1 12 4 42 1 13 5 9 1 14 5 10 1 15 5 43 1 16 6 11 1 17 6 12 1 18 6 44 1 19 7 13 am 20 7 45 1 21 8 14 ar 22 8 15 ar 23 9 16 1 24 9 46 1 25 9 47 1 26 10 12 1 27 10 48 1 28 10 49 1 29 11 16 1 30 11 50 1 31 11 51 1 32 12 52 1 33 12 53 1 34 13 17 2 35 13 18 1 36 14 19 ar 37 14 54 1 38 15 20 ar 39 15 55 1 40 16 21 1 41 16 56 1 42 18 22 1 43 18 23 1 44 18 57 1 45 19 24 ar 46 19 58 1 47 20 24 ar 48 20 59 1 49 21 25 ar 50 21 26 ar 51 22 27 1 52 22 60 1 53 22 61 1 54 23 28 1 55 23 62 1 56 23 63 1 57 24 64 1 58 25 29 1 59 25 30 ar 60 26 31 1 61 26 32 ar 62 27 33 1 63 27 65 1 64 27 66 1 65 28 33 1 66 28 67 1 67 28 68 1 68 29 34 1 69 29 35 1 70 29 69 1 71 30 32 ar 72 31 70 1 73 31 71 1 74 31 72 1 75 33 36 1 76 33 37 1 77 34 73 1 78 34 74 1 79 34 75 1 80 35 76 1 81 35 77 1 82 35 78 1 @MOLECULE MARAVIROC 78 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2051 0.3562 -1.6448 C.3 1 LIG1 0.0014 2 C -0.9564 0.3747 -0.6282 C.3 1 LIG1 -0.0175 3 N 1.3303 1.1875 -1.2075 N.3 1 LIG1 -0.2963 4 C -1.1776 -0.9674 0.1062 C.3 1 LIG1 0.0495 5 C 2.3744 1.2723 -2.2309 C.3 1 LIG1 0.0126 6 C 2.0661 0.6403 -0.0620 C.3 1 LIG1 0.0126 7 N -2.1953 -0.8094 1.1423 N.am 1 LIG1 -0.3082 8 C -1.5435 -2.0966 -0.8500 C.ar 1 LIG1 -0.0272 9 C 3.2539 2.5007 -1.8829 C.3 1 LIG1 -0.0163 10 C 3.1357 -0.0622 -2.1154 C.3 1 LIG1 -0.0358 11 C 2.8811 1.8209 0.5235 C.3 1 LIG1 -0.0163 12 C 2.9308 -0.4846 -0.6581 C.3 1 LIG1 -0.0358 13 C -1.9737 -0.3457 2.3822 C.2 1 LIG1 0.2166 14 C -2.8219 -2.1460 -1.4502 C.ar 1 LIG1 -0.0568 15 C -0.6001 -3.1042 -1.1488 C.ar 1 LIG1 -0.0568 16 C 3.9197 2.3561 -0.4926 C.3 1 LIG1 0.0401 17 O -0.8656 0.0186 2.7772 O.2 1 LIG1 -0.2755 18 C -3.1887 -0.2797 3.3171 C.3 1 LIG1 0.0359 19 C -3.1517 -3.1902 -2.3359 C.ar 1 LIG1 -0.0614 20 C -0.9303 -4.1479 -2.0348 C.ar 1 LIG1 -0.0614 21 N 4.7113 3.5469 -0.1231 N.ar 1 LIG1 -0.3116 22 C -2.9814 -1.1784 4.5545 C.3 1 LIG1 -0.0365 23 C -3.4723 1.1747 3.7485 C.3 1 LIG1 -0.0365 24 C -2.2063 -4.1916 -2.6282 C.ar 1 LIG1 -0.0617 25 C 4.4691 4.6657 0.6218 C.ar 1 LIG1 0.1363 26 C 5.9575 3.8221 -0.5831 C.ar 1 LIG1 0.1306 27 C -4.1908 -1.1115 5.5012 C.3 1 LIG1 0.0114 28 C -4.6835 1.2504 4.6921 C.3 1 LIG1 0.0114 29 C 3.2076 4.9699 1.3927 C.3 1 LIG1 0.0135 30 N 5.4501 5.5729 0.5438 N.ar 1 LIG1 -0.1341 31 C 6.7480 2.8850 -1.4437 C.3 1 LIG1 -0.0044 32 N 6.4368 5.0077 -0.2148 N.ar 1 LIG1 -0.1346 33 C -4.4990 0.3372 5.9161 C.3 1 LIG1 0.2490 34 C 3.4455 5.9440 2.5627 C.3 1 LIG1 -0.0557 35 C 2.0826 5.4841 0.4816 C.3 1 LIG1 -0.0557 36 F -5.6147 0.3542 6.6450 F 1 LIG1 -0.2057 37 F -3.5023 0.8035 6.6700 F 1 LIG1 -0.2057 38 H 0.5184 -0.6611 -1.8748 H 1 LIG1 0.0427 39 H -0.1636 0.7736 -2.5825 H 1 LIG1 0.0427 40 H -1.8736 0.6387 -1.1561 H 1 LIG1 0.0299 41 H -0.8065 1.1791 0.0941 H 1 LIG1 0.0299 42 H -0.2458 -1.2543 0.5960 H 1 LIG1 0.0549 43 H 1.9483 1.4069 -3.2260 H 1 LIG1 0.0463 44 H 1.3975 0.2651 0.7118 H 1 LIG1 0.0463 45 H -3.1343 -1.0911 0.9022 H 1 LIG1 0.1493 46 H 4.0092 2.6318 -2.6561 H 1 LIG1 0.0300 47 H 2.6407 3.4008 -1.9145 H 1 LIG1 0.0300 48 H 2.7064 -0.8076 -2.7859 H 1 LIG1 0.0281 49 H 4.1892 0.0385 -2.3785 H 1 LIG1 0.0281 50 H 2.1366 2.5739 0.7613 H 1 LIG1 0.0300 51 H 3.3691 1.5315 1.4545 H 1 LIG1 0.0300 52 H 3.8700 -0.6150 -0.1198 H 1 LIG1 0.0281 53 H 2.4002 -1.4364 -0.6150 H 1 LIG1 0.0281 54 H -3.5533 -1.3800 -1.2382 H 1 LIG1 0.0621 55 H 0.3826 -3.0806 -0.7009 H 1 LIG1 0.0621 56 H 4.6527 1.5562 -0.5748 H 1 LIG1 0.0530 57 H -4.0605 -0.6481 2.7731 H 1 LIG1 0.0394 58 H -4.1300 -3.2219 -2.7924 H 1 LIG1 0.0618 59 H -0.2041 -4.9152 -2.2593 H 1 LIG1 0.0618 60 H -2.8177 -2.2119 4.2461 H 1 LIG1 0.0274 61 H -2.0845 -0.8732 5.0960 H 1 LIG1 0.0274 62 H -2.5997 1.5960 4.2502 H 1 LIG1 0.0274 63 H -3.6543 1.7986 2.8723 H 1 LIG1 0.0274 64 H -2.4592 -4.9921 -3.3078 H 1 LIG1 0.0618 65 H -5.0612 -1.5410 5.0035 H 1 LIG1 0.0323 66 H -4.0079 -1.7240 6.3847 H 1 LIG1 0.0323 67 H -4.8433 2.2803 5.0130 H 1 LIG1 0.0323 68 H -5.5818 0.9542 4.1487 H 1 LIG1 0.0323 69 H 2.8940 4.0647 1.8991 H 1 LIG1 0.0374 70 H 6.2449 2.7135 -2.3939 H 1 LIG1 0.0308 71 H 7.7319 3.3050 -1.6552 H 1 LIG1 0.0308 72 H 6.8921 1.9312 -0.9363 H 1 LIG1 0.0308 73 H 2.5357 6.0827 3.1474 H 1 LIG1 0.0236 74 H 4.2137 5.5671 3.2388 H 1 LIG1 0.0236 75 H 3.7608 6.9276 2.2124 H 1 LIG1 0.0236 76 H 1.1778 5.6913 1.0535 H 1 LIG1 0.0236 77 H 2.3752 6.4048 -0.0242 H 1 LIG1 0.0236 78 H 1.8210 4.7543 -0.2824 H 1 LIG1 0.0236 @BOND 1 1 2 1 2 1 3 1 3 1 38 1 4 1 39 1 5 2 4 1 6 2 40 1 7 2 41 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 8 1 12 4 42 1 13 5 9 1 14 5 10 1 15 5 43 1 16 6 11 1 17 6 12 1 18 6 44 1 19 7 13 am 20 7 45 1 21 8 14 ar 22 8 15 ar 23 9 16 1 24 9 46 1 25 9 47 1 26 10 12 1 27 10 48 1 28 10 49 1 29 11 16 1 30 11 50 1 31 11 51 1 32 12 52 1 33 12 53 1 34 13 17 2 35 13 18 1 36 14 19 ar 37 14 54 1 38 15 20 ar 39 15 55 1 40 16 21 1 41 16 56 1 42 18 22 1 43 18 23 1 44 18 57 1 45 19 24 ar 46 19 58 1 47 20 24 ar 48 20 59 1 49 21 25 ar 50 21 26 ar 51 22 27 1 52 22 60 1 53 22 61 1 54 23 28 1 55 23 62 1 56 23 63 1 57 24 64 1 58 25 29 1 59 25 30 ar 60 26 31 1 61 26 32 ar 62 27 33 1 63 27 65 1 64 27 66 1 65 28 33 1 66 28 67 1 67 28 68 1 68 29 34 1 69 29 35 1 70 29 69 1 71 30 32 ar 72 31 70 1 73 31 71 1 74 31 72 1 75 33 36 1 76 33 37 1 77 34 73 1 78 34 74 1 79 34 75 1 80 35 76 1 81 35 77 1 82 35 78 1 @MOLECULE MARAVIROC 78 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.2088 -0.4445 1.1123 C.3 1 LIG1 0.0014 2 C 1.1961 -0.2392 2.2603 C.3 1 LIG1 -0.0175 3 N 2.7320 0.8274 0.6066 N.3 1 LIG1 -0.2963 4 C -0.2550 -0.6378 1.9170 C.3 1 LIG1 0.0495 5 C 3.8031 0.6240 -0.3753 C.3 1 LIG1 0.0126 6 C 1.7569 1.6032 -0.1705 C.3 1 LIG1 0.0126 7 N -1.1169 -0.3135 3.0485 N.am 1 LIG1 -0.3082 8 C -0.3757 -2.1042 1.5103 C.ar 1 LIG1 -0.0272 9 C 4.6058 1.9430 -0.5203 C.3 1 LIG1 -0.0163 10 C 3.0722 0.2497 -1.6760 C.3 1 LIG1 -0.0358 11 C 2.2619 3.0648 -0.2883 C.3 1 LIG1 -0.0163 12 C 1.7031 0.9018 -1.5373 C.3 1 LIG1 -0.0358 13 C -2.4414 -0.1760 2.9637 C.2 1 LIG1 0.2166 14 C -0.2907 -3.1293 2.4789 C.ar 1 LIG1 -0.0568 15 C -0.5736 -2.4477 0.1550 C.ar 1 LIG1 -0.0568 16 C 3.7989 3.2134 -0.1477 C.3 1 LIG1 0.0401 17 O -2.2559 0.0278 4.1648 O.2 1 LIG1 -0.2755 18 C -3.9533 0.0523 3.2478 C.3 1 LIG1 0.0359 19 C -0.4025 -4.4801 2.0963 C.ar 1 LIG1 -0.0614 20 C -0.6844 -3.7986 -0.2273 C.ar 1 LIG1 -0.0614 21 N 4.3177 4.4286 -0.7810 N.ar 1 LIG1 -0.3116 22 C -4.6686 -1.0339 4.0976 C.3 1 LIG1 -0.0365 23 C -4.3788 1.4945 3.6401 C.3 1 LIG1 -0.0365 24 C -0.5992 -4.8151 0.7431 C.ar 1 LIG1 -0.0617 25 C 4.3640 4.7958 -2.0864 C.ar 1 LIG1 0.1363 26 C 4.8900 5.5013 -0.1896 C.ar 1 LIG1 0.1306 27 C -6.1944 -0.8539 4.0381 C.3 1 LIG1 0.0114 28 C -5.9081 1.6440 3.5859 C.3 1 LIG1 0.0114 29 C 3.8485 3.9549 -3.2244 C.3 1 LIG1 0.0135 30 N 4.9187 5.9959 -2.2852 N.ar 1 LIG1 -0.1341 31 C 5.0881 5.6086 1.2885 C.3 1 LIG1 -0.0044 32 N 5.2641 6.4589 -1.0390 N.ar 1 LIG1 -0.1346 33 C -6.6134 0.5729 4.4386 C.3 1 LIG1 0.2490 34 C 2.6894 4.6440 -3.9604 C.3 1 LIG1 -0.0557 35 C 4.9751 3.5494 -4.1869 C.3 1 LIG1 -0.0557 36 F -7.9313 0.6957 4.2822 F 1 LIG1 -0.2057 37 F -6.3281 0.7734 5.7262 F 1 LIG1 -0.2057 38 H 3.0528 -1.0096 1.5097 H 1 LIG1 0.0427 39 H 1.7930 -1.0563 0.3134 H 1 LIG1 0.0427 40 H 1.2234 0.7949 2.6086 H 1 LIG1 0.0299 41 H 1.5256 -0.8337 3.1135 H 1 LIG1 0.0299 42 H -0.5842 -0.0265 1.0752 H 1 LIG1 0.0549 43 H 4.4841 -0.1733 -0.0743 H 1 LIG1 0.0463 44 H 0.7714 1.6144 0.2936 H 1 LIG1 0.0463 45 H -0.6953 -0.1909 3.9568 H 1 LIG1 0.1493 46 H 5.4737 1.8963 0.1385 H 1 LIG1 0.0300 47 H 5.0298 2.0106 -1.5209 H 1 LIG1 0.0300 48 H 3.6010 0.5808 -2.5701 H 1 LIG1 0.0281 49 H 2.9631 -0.8327 -1.7534 H 1 LIG1 0.0281 50 H 1.8938 3.5108 -1.2108 H 1 LIG1 0.0300 51 H 1.7983 3.6570 0.5017 H 1 LIG1 0.0300 52 H 0.9239 0.1388 -1.5425 H 1 LIG1 0.0281 53 H 1.4839 1.5861 -2.3572 H 1 LIG1 0.0281 54 H -0.1387 -2.8824 3.5195 H 1 LIG1 0.0621 55 H -0.6400 -1.6762 -0.5981 H 1 LIG1 0.0621 56 H 3.9539 3.3154 0.9262 H 1 LIG1 0.0530 57 H -4.3606 -0.0826 2.2447 H 1 LIG1 0.0394 58 H -0.3369 -5.2591 2.8415 H 1 LIG1 0.0618 59 H -0.8350 -4.0550 -1.2657 H 1 LIG1 0.0618 60 H -4.3980 -2.0310 3.7480 H 1 LIG1 0.0274 61 H -4.3524 -0.9755 5.1401 H 1 LIG1 0.0274 62 H -4.0425 1.7329 4.6503 H 1 LIG1 0.0274 63 H -3.9103 2.2238 2.9781 H 1 LIG1 0.0274 64 H -0.6844 -5.8511 0.4497 H 1 LIG1 0.0618 65 H -6.5426 -1.0638 3.0259 H 1 LIG1 0.0323 66 H -6.6804 -1.5834 4.6869 H 1 LIG1 0.0323 67 H -6.1964 2.6406 3.9222 H 1 LIG1 0.0323 68 H -6.2416 1.5613 2.5506 H 1 LIG1 0.0323 69 H 3.4456 3.0302 -2.8210 H 1 LIG1 0.0374 70 H 4.1275 5.5610 1.8020 H 1 LIG1 0.0308 71 H 5.7235 4.7969 1.6435 H 1 LIG1 0.0308 72 H 5.5665 6.5553 1.5414 H 1 LIG1 0.0308 73 H 2.2906 4.0057 -4.7491 H 1 LIG1 0.0236 74 H 1.8712 4.8740 -3.2776 H 1 LIG1 0.0236 75 H 3.0101 5.5791 -4.4209 H 1 LIG1 0.0236 76 H 4.6004 2.8995 -4.9780 H 1 LIG1 0.0236 77 H 5.4272 4.4215 -4.6604 H 1 LIG1 0.0236 78 H 5.7644 3.0095 -3.6634 H 1 LIG1 0.0236 @BOND 1 1 2 1 2 1 3 1 3 1 38 1 4 1 39 1 5 2 4 1 6 2 40 1 7 2 41 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 8 1 12 4 42 1 13 5 9 1 14 5 10 1 15 5 43 1 16 6 11 1 17 6 12 1 18 6 44 1 19 7 13 am 20 7 45 1 21 8 14 ar 22 8 15 ar 23 9 16 1 24 9 46 1 25 9 47 1 26 10 12 1 27 10 48 1 28 10 49 1 29 11 16 1 30 11 50 1 31 11 51 1 32 12 52 1 33 12 53 1 34 13 17 2 35 13 18 1 36 14 19 ar 37 14 54 1 38 15 20 ar 39 15 55 1 40 16 21 1 41 16 56 1 42 18 22 1 43 18 23 1 44 18 57 1 45 19 24 ar 46 19 58 1 47 20 24 ar 48 20 59 1 49 21 25 ar 50 21 26 ar 51 22 27 1 52 22 60 1 53 22 61 1 54 23 28 1 55 23 62 1 56 23 63 1 57 24 64 1 58 25 29 1 59 25 30 ar 60 26 31 1 61 26 32 ar 62 27 33 1 63 27 65 1 64 27 66 1 65 28 33 1 66 28 67 1 67 28 68 1 68 29 34 1 69 29 35 1 70 29 69 1 71 30 32 ar 72 31 70 1 73 31 71 1 74 31 72 1 75 33 36 1 76 33 37 1 77 34 73 1 78 34 74 1 79 34 75 1 80 35 76 1 81 35 77 1 82 35 78 1 @MOLECULE MARAVIROC 78 82 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0595 -0.4228 -0.0225 C.3 1 LIG1 0.0014 2 C -0.1810 -0.1899 0.8608 C.3 1 LIG1 -0.0175 3 N 1.8806 0.7864 -0.1225 N.3 1 LIG1 -0.2963 4 C -1.0024 -1.4725 1.1101 C.3 1 LIG1 0.0495 5 C 3.1761 0.5249 -0.7613 C.3 1 LIG1 0.0126 6 C 1.3264 1.8335 -0.9948 C.3 1 LIG1 0.0126 7 N -2.1249 -1.1847 2.0006 N.am 1 LIG1 -0.3082 8 C -1.4849 -2.1043 -0.1904 C.ar 1 LIG1 -0.0272 9 C 4.1461 1.6854 -0.4008 C.3 1 LIG1 -0.0163 10 C 2.8574 0.4713 -2.2664 C.3 1 LIG1 -0.0358 11 C 2.0850 3.1735 -0.7491 C.3 1 LIG1 -0.0163 12 C 1.5845 1.2959 -2.4138 C.3 1 LIG1 -0.0358 13 C -2.0735 -1.1724 3.3416 C.2 1 LIG1 0.2166 14 C -2.5431 -1.5230 -0.9248 C.ar 1 LIG1 -0.0568 15 C -0.8618 -3.2723 -0.6820 C.ar 1 LIG1 -0.0568 16 C 3.4155 2.9843 0.0237 C.3 1 LIG1 0.0401 17 O -1.0433 -1.3924 3.9790 O.2 1 LIG1 -0.2755 18 C -3.3852 -0.8609 4.0747 C.3 1 LIG1 0.0359 19 C -2.9749 -2.1059 -2.1320 C.ar 1 LIG1 -0.0614 20 C -1.2942 -3.8548 -1.8892 C.ar 1 LIG1 -0.0614 21 N 4.3312 4.1361 0.1475 N.ar 1 LIG1 -0.3116 22 C -3.8108 -2.0440 4.9696 C.3 1 LIG1 -0.0365 23 C -3.2544 0.4288 4.9121 C.3 1 LIG1 -0.0365 24 C -2.3513 -3.2723 -2.6141 C.ar 1 LIG1 -0.0617 25 C 4.7424 5.1260 -0.6997 C.ar 1 LIG1 0.1363 26 C 5.1112 4.3937 1.2270 C.ar 1 LIG1 0.1306 27 C -5.1201 -1.7369 5.7144 C.3 1 LIG1 0.0114 28 C -4.5616 0.7451 5.6567 C.3 1 LIG1 0.0114 29 C 4.2470 5.3640 -2.1081 C.3 1 LIG1 0.0135 30 N 5.7341 5.8704 -0.1948 N.ar 1 LIG1 -0.1341 31 C 5.0577 3.5994 2.4954 C.3 1 LIG1 -0.0044 32 N 5.9523 5.4133 1.0745 N.ar 1 LIG1 -0.1346 33 C -5.0097 -0.4382 6.5312 C.3 1 LIG1 0.2490 34 C 4.5692 6.7803 -2.6251 C.3 1 LIG1 -0.0557 35 C 4.7577 4.3092 -3.1016 C.3 1 LIG1 -0.0557 36 F -6.1969 -0.1586 7.0685 F 1 LIG1 -0.2057 37 F -4.1347 -0.6120 7.5229 F 1 LIG1 -0.2057 38 H 1.6619 -1.2055 0.4402 H 1 LIG1 0.0427 39 H 0.7721 -0.7963 -1.0047 H 1 LIG1 0.0427 40 H -0.8285 0.5611 0.4088 H 1 LIG1 0.0299 41 H 0.1415 0.2229 1.8179 H 1 LIG1 0.0299 42 H -0.3554 -2.2006 1.6037 H 1 LIG1 0.0549 43 H 3.6116 -0.4177 -0.4266 H 1 LIG1 0.0463 44 H 0.2612 1.9945 -0.8332 H 1 LIG1 0.0463 45 H -3.0139 -0.9981 1.5607 H 1 LIG1 0.1493 46 H 4.7756 1.3574 0.4257 H 1 LIG1 0.0300 47 H 4.8403 1.8714 -1.2186 H 1 LIG1 0.0300 48 H 3.6707 0.8558 -2.8822 H 1 LIG1 0.0281 49 H 2.6741 -0.5564 -2.5825 H 1 LIG1 0.0281 50 H 2.2370 3.6230 -1.7193 H 1 LIG1 0.0300 51 H 1.4475 3.8623 -0.1939 H 1 LIG1 0.0300 52 H 0.7596 0.6584 -2.7344 H 1 LIG1 0.0281 53 H 1.6812 2.0792 -3.1661 H 1 LIG1 0.0281 54 H -3.0237 -0.6232 -0.5695 H 1 LIG1 0.0621 55 H -0.0474 -3.7261 -0.1363 H 1 LIG1 0.0621 56 H 3.0673 2.7918 1.0387 H 1 LIG1 0.0530 57 H -4.1660 -0.7027 3.3284 H 1 LIG1 0.0394 58 H -3.7836 -1.6565 -2.6894 H 1 LIG1 0.0618 59 H -0.8138 -4.7484 -2.2596 H 1 LIG1 0.0618 60 H -3.9375 -2.9449 4.3677 H 1 LIG1 0.0274 61 H -3.0284 -2.2673 5.6967 H 1 LIG1 0.0274 62 H -2.4445 0.3275 5.6363 H 1 LIG1 0.0274 63 H -2.9891 1.2696 4.2698 H 1 LIG1 0.0274 64 H -2.6821 -3.7189 -3.5403 H 1 LIG1 0.0618 65 H -5.9319 -1.6448 4.9916 H 1 LIG1 0.0323 66 H -5.3825 -2.5698 6.3676 H 1 LIG1 0.0323 67 H -4.4357 1.6382 6.2697 H 1 LIG1 0.0323 68 H -5.3418 0.9775 4.9306 H 1 LIG1 0.0323 69 H 3.1632 5.3616 -2.0855 H 1 LIG1 0.0374 70 H 4.0644 3.6605 2.9400 H 1 LIG1 0.0308 71 H 5.3028 2.5551 2.3071 H 1 LIG1 0.0308 72 H 5.7755 3.9896 3.2177 H 1 LIG1 0.0308 73 H 4.1324 6.9468 -3.6101 H 1 LIG1 0.0236 74 H 4.1680 7.5446 -1.9585 H 1 LIG1 0.0236 75 H 5.6441 6.9428 -2.7135 H 1 LIG1 0.0236 76 H 4.3986 3.3142 -2.8498 H 1 LIG1 0.0236 77 H 4.4121 4.5233 -4.1132 H 1 LIG1 0.0236 78 H 5.8475 4.2796 -3.1211 H 1 LIG1 0.0236 @BOND 1 1 2 1 2 1 3 1 3 1 38 1 4 1 39 1 5 2 4 1 6 2 40 1 7 2 41 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 8 1 12 4 42 1 13 5 9 1 14 5 10 1 15 5 43 1 16 6 11 1 17 6 12 1 18 6 44 1 19 7 13 am 20 7 45 1 21 8 14 ar 22 8 15 ar 23 9 16 1 24 9 46 1 25 9 47 1 26 10 12 1 27 10 48 1 28 10 49 1 29 11 16 1 30 11 50 1 31 11 51 1 32 12 52 1 33 12 53 1 34 13 17 2 35 13 18 1 36 14 19 ar 37 14 54 1 38 15 20 ar 39 15 55 1 40 16 21 1 41 16 56 1 42 18 22 1 43 18 23 1 44 18 57 1 45 19 24 ar 46 19 58 1 47 20 24 ar 48 20 59 1 49 21 25 ar 50 21 26 ar 51 22 27 1 52 22 60 1 53 22 61 1 54 23 28 1 55 23 62 1 56 23 63 1 57 24 64 1 58 25 29 1 59 25 30 ar 60 26 31 1 61 26 32 ar 62 27 33 1 63 27 65 1 64 27 66 1 65 28 33 1 66 28 67 1 67 28 68 1 68 29 34 1 69 29 35 1 70 29 69 1 71 30 32 ar 72 31 70 1 73 31 71 1 74 31 72 1 75 33 36 1 76 33 37 1 77 34 73 1 78 34 74 1 79 34 75 1 80 35 76 1 81 35 77 1 82 35 78 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.5105 1.6144 2.0405 N.am 1 LIG1 -0.2708 2 C -0.3354 2.2812 2.5722 C.3 1 LIG1 0.1005 3 C -1.6817 0.7830 3.1195 C.2 1 LIG1 0.2402 4 CA -0.4620 1.3895 3.8212 C.3 1 LIG1 0.1279 5 C 4.2076 -0.3513 3.9513 C.ar 1 LIG1 0.1285 6 C 2.8408 -0.4044 4.3347 C.ar 1 LIG1 0.1061 7 CA -1.7700 1.4574 0.6275 C.3 1 LIG1 0.1379 8 S 0.8253 2.0648 1.1733 S.3 1 LIG1 -0.1273 9 C 1.8747 0.7393 4.3335 C.2 1 LIG1 0.2502 10 N 4.7678 -1.5423 4.1069 N.ar 1 LIG1 -0.0772 11 C -0.3404 1.2331 0.0247 C.3 1 LIG1 0.0417 12 N 0.6252 0.4286 3.9643 N.am 1 LIG1 -0.2976 13 C 4.9884 0.7669 3.4220 C.ar 1 LIG1 0.0410 14 O 3.7675 -2.3911 4.6089 O.2 1 LIG1 -0.3586 15 C 2.6122 -1.6862 4.7466 C.ar 1 LIG1 0.1469 16 C -2.5400 2.6906 0.1272 C.2 1 LIG1 0.3269 17 O -2.4448 -0.1369 3.3197 O.2 1 LIG1 -0.2734 18 C 5.7785 1.5625 4.2856 C.ar 1 LIG1 0.0517 19 C 4.9461 1.0707 2.0401 C.ar 1 LIG1 0.0517 20 O 2.2464 1.8834 4.5911 O.2 1 LIG1 -0.2700 21 O -1.9977 3.9281 0.3195 O.3 1 LIG1 -0.4793 22 OXT -3.6279 2.5588 -0.4281 O.2 1 LIG1 -0.2489 23 CL 5.8468 1.2379 5.9826 Cl 1 LIG1 -0.0828 24 CL 3.9915 0.1275 0.9487 Cl 1 LIG1 -0.0828 25 C -0.0143 -0.2728 0.0225 C.3 1 LIG1 -0.0484 26 C -0.1507 1.7745 -1.4082 C.3 1 LIG1 -0.0484 27 C 1.4308 -2.4210 5.2880 C.3 1 LIG1 -0.0029 28 C 6.4742 2.9413 2.3945 C.ar 1 LIG1 -0.0590 29 C 5.6879 2.1551 1.5322 C.ar 1 LIG1 -0.0427 30 C 6.5184 2.6444 3.7691 C.ar 1 LIG1 -0.0427 31 H -0.5055 3.3383 2.7824 H 1 LIG1 0.0640 32 HA -0.6843 1.9538 4.7280 H 1 LIG1 0.0622 33 HA -2.3967 0.5796 0.4613 H 1 LIG1 0.0631 34 H 0.4164 -0.5330 3.7395 H 1 LIG1 0.1499 35 H -2.5505 4.6148 -0.0198 H 1 LIG1 0.2951 36 H 1.0020 -0.4576 -0.3275 H 1 LIG1 0.0244 37 H -0.0950 -0.7048 1.0203 H 1 LIG1 0.0244 38 H -0.6925 -0.8235 -0.6299 H 1 LIG1 0.0244 39 H 0.8384 1.5236 -1.7929 H 1 LIG1 0.0244 40 H -0.8858 1.3499 -2.0928 H 1 LIG1 0.0244 41 H -0.2366 2.8602 -1.4536 H 1 LIG1 0.0244 42 H 0.9179 -1.8267 6.0443 H 1 LIG1 0.0309 43 H 0.7196 -2.6464 4.4934 H 1 LIG1 0.0309 44 H 1.7320 -3.3621 5.7485 H 1 LIG1 0.0309 45 H 7.0416 3.7724 2.0020 H 1 LIG1 0.0618 46 H 5.6537 2.3855 0.4774 H 1 LIG1 0.0632 47 H 7.1200 3.2511 4.4301 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7036 1.1449 0.9725 N.am 1 LIG1 -0.2708 2 C 0.3793 1.7689 1.6998 C.3 1 LIG1 0.1005 3 C -0.8507 0.0961 1.8499 C.2 1 LIG1 0.2402 4 CA 0.1083 0.7736 2.8383 C.3 1 LIG1 0.1279 5 C 4.8380 -0.3097 4.0377 C.ar 1 LIG1 0.1285 6 C 3.4501 -0.6128 3.9759 C.ar 1 LIG1 0.1061 7 CA -1.4518 1.8350 -0.0562 C.3 1 LIG1 0.1379 8 S -0.1729 3.5051 1.6553 S.3 1 LIG1 -0.1273 9 C 2.3313 0.3749 3.8431 C.2 1 LIG1 0.2502 10 N 5.5371 -1.4270 4.1803 N.ar 1 LIG1 -0.0772 11 C -1.5874 3.2942 0.4971 C.3 1 LIG1 0.0417 12 N 1.2663 -0.0526 3.1519 N.am 1 LIG1 -0.2976 13 C 5.5260 0.9808 3.9462 C.ar 1 LIG1 0.0410 14 O 4.6072 -2.4774 4.2374 O.2 1 LIG1 -0.3586 15 C 3.3516 -1.9677 4.1223 C.ar 1 LIG1 0.1469 16 C -2.7402 1.1299 -0.5211 C.2 1 LIG1 0.3269 17 O -1.5486 -0.8947 1.8383 O.2 1 LIG1 -0.2734 18 C 6.0976 1.5734 5.0987 C.ar 1 LIG1 0.0517 19 C 5.6136 1.6559 2.7040 C.ar 1 LIG1 0.0517 20 O 2.4399 1.5169 4.2877 O.2 1 LIG1 -0.2700 21 O -3.6860 0.7915 0.4023 O.3 1 LIG1 -0.4793 22 OXT -2.9061 0.8716 -1.7106 O.2 1 LIG1 -0.2489 23 CL 5.9939 0.8063 6.6452 Cl 1 LIG1 -0.0828 24 CL 4.9266 0.9803 1.2675 Cl 1 LIG1 -0.0828 25 C -1.4869 4.3164 -0.6470 C.3 1 LIG1 -0.0484 26 C -2.8733 3.5526 1.3100 C.3 1 LIG1 -0.0484 27 C 2.2207 -2.9407 4.1829 C.3 1 LIG1 -0.0029 28 C 6.8408 3.4796 3.7662 C.ar 1 LIG1 -0.0590 29 C 6.2699 2.8994 2.6191 C.ar 1 LIG1 -0.0427 30 C 6.7530 2.8168 5.0037 C.ar 1 LIG1 -0.0427 31 H 1.3457 1.6456 1.2059 H 1 LIG1 0.0640 32 HA -0.3727 1.2304 3.7046 H 1 LIG1 0.0622 33 HA -0.7832 1.8554 -0.9180 H 1 LIG1 0.0631 34 H 1.2669 -0.9977 2.7971 H 1 LIG1 0.1499 35 H -4.4249 0.3525 0.0105 H 1 LIG1 0.2951 36 H -1.5262 5.3386 -0.2692 H 1 LIG1 0.0244 37 H -0.5512 4.2069 -1.1963 H 1 LIG1 0.0244 38 H -2.3043 4.1947 -1.3585 H 1 LIG1 0.0244 39 H -2.8556 4.5438 1.7643 H 1 LIG1 0.0244 40 H -3.7665 3.5054 0.6866 H 1 LIG1 0.0244 41 H -2.9861 2.8286 2.1178 H 1 LIG1 0.0244 42 H 1.4270 -2.5732 4.8336 H 1 LIG1 0.0309 43 H 1.7988 -3.1047 3.1914 H 1 LIG1 0.0309 44 H 2.5529 -3.9038 4.5713 H 1 LIG1 0.0309 45 H 7.3428 4.4335 3.6976 H 1 LIG1 0.0618 46 H 6.3359 3.4110 1.6700 H 1 LIG1 0.0632 47 H 7.1869 3.2665 5.8848 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.6291 1.6008 1.0692 N.am 1 LIG1 -0.2708 2 C -0.5882 0.2067 1.4637 C.3 1 LIG1 0.1005 3 C 0.2169 2.0377 2.0558 C.2 1 LIG1 0.2402 4 CA 0.2263 0.6366 2.6912 C.3 1 LIG1 0.1279 5 C 5.0412 0.0662 3.8828 C.ar 1 LIG1 0.1285 6 C 3.7802 -0.4397 3.4638 C.ar 1 LIG1 0.1061 7 CA -1.6960 2.1954 0.3006 C.3 1 LIG1 0.1379 8 S -2.3731 -0.1740 1.4651 S.3 1 LIG1 -0.1273 9 C 2.4468 0.2047 3.6900 C.2 1 LIG1 0.2502 10 N 6.0029 -0.7775 3.5356 N.ar 1 LIG1 -0.0772 11 C -2.9659 1.4499 0.8366 C.3 1 LIG1 0.0417 12 N 1.5462 0.0184 2.7153 N.am 1 LIG1 -0.2976 13 C 5.3724 1.3158 4.5722 C.ar 1 LIG1 0.0410 14 O 5.3753 -1.8619 2.9016 O.2 1 LIG1 -0.3586 15 C 4.0328 -1.6464 2.8751 C.ar 1 LIG1 0.1469 16 C -1.3804 2.0286 -1.1949 C.2 1 LIG1 0.3269 17 O 0.6517 3.1361 2.3261 O.2 1 LIG1 -0.2734 18 C 5.7436 1.3057 5.9390 C.ar 1 LIG1 0.0517 19 C 5.3098 2.5500 3.8801 C.ar 1 LIG1 0.0517 20 O 2.2448 0.9078 4.6791 O.2 1 LIG1 -0.2700 21 O -1.1458 0.7756 -1.6825 O.3 1 LIG1 -0.4793 22 OXT -1.3338 3.0103 -1.9319 O.2 1 LIG1 -0.2489 23 CL 5.8082 -0.1701 6.8384 Cl 1 LIG1 -0.0828 24 CL 4.8563 2.6187 2.2122 Cl 1 LIG1 -0.0828 25 C -3.5518 2.2377 2.0236 C.3 1 LIG1 -0.0484 26 C -4.0820 1.2397 -0.2087 C.3 1 LIG1 -0.0484 27 C 3.1906 -2.7110 2.2534 C.3 1 LIG1 -0.0029 28 C 5.9948 3.7341 5.9021 C.ar 1 LIG1 -0.0590 29 C 5.6213 3.7515 4.5461 C.ar 1 LIG1 -0.0427 30 C 6.0546 2.5122 6.5964 C.ar 1 LIG1 -0.0427 31 H -0.0462 -0.4199 0.7525 H 1 LIG1 0.0640 32 HA -0.3360 0.5456 3.6220 H 1 LIG1 0.0622 33 HA -1.7566 3.2633 0.5167 H 1 LIG1 0.0631 34 H 1.8068 -0.5481 1.9219 H 1 LIG1 0.1499 35 H -0.9590 0.7849 -2.6084 H 1 LIG1 0.2951 36 H -4.3959 1.7120 2.4712 H 1 LIG1 0.0244 37 H -2.8109 2.3906 2.8090 H 1 LIG1 0.0244 38 H -3.9053 3.2205 1.7100 H 1 LIG1 0.0244 39 H -4.9626 0.7848 0.2458 H 1 LIG1 0.0244 40 H -4.3941 2.1863 -0.6511 H 1 LIG1 0.0244 41 H -3.7704 0.5776 -1.0165 H 1 LIG1 0.0244 42 H 2.3138 -2.9197 2.8667 H 1 LIG1 0.0309 43 H 2.8492 -2.4049 1.2647 H 1 LIG1 0.0309 44 H 3.7512 -3.6397 2.1439 H 1 LIG1 0.0309 45 H 6.2324 4.6573 6.4099 H 1 LIG1 0.0618 46 H 5.5732 4.6909 4.0150 H 1 LIG1 0.0632 47 H 6.3362 2.5013 7.6392 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.1828 1.2451 1.6663 N.am 1 LIG1 -0.2708 2 C -1.1653 -0.1780 1.9427 C.3 1 LIG1 0.1005 3 C -0.5753 1.6059 2.8479 C.2 1 LIG1 0.2402 4 CA -0.4088 0.1290 3.2418 C.3 1 LIG1 0.1279 5 C 4.4925 0.2864 3.9348 C.ar 1 LIG1 0.1285 6 C 3.3067 -0.4500 3.6685 C.ar 1 LIG1 0.1061 7 CA -1.2628 1.7594 0.3134 C.3 1 LIG1 0.1379 8 S -0.4304 -0.8092 0.3918 S.3 1 LIG1 -0.1273 9 C 1.9183 -0.0680 4.0768 C.2 1 LIG1 0.2502 10 N 5.5406 -0.3540 3.4352 N.ar 1 LIG1 -0.0772 11 C -0.3589 0.7865 -0.5155 C.3 1 LIG1 0.0417 12 N 0.9706 -0.3368 3.1701 N.am 1 LIG1 -0.2976 13 C 4.6652 1.5772 4.6069 C.ar 1 LIG1 0.0410 14 O 5.0483 -1.5289 2.8434 O.2 1 LIG1 -0.3586 15 C 3.6975 -1.5723 2.9958 C.ar 1 LIG1 0.1469 16 C -1.0127 3.2720 0.1532 C.2 1 LIG1 0.3269 17 O -0.2318 2.6772 3.2990 O.2 1 LIG1 -0.2734 18 C 5.2530 1.6454 5.8938 C.ar 1 LIG1 0.0517 19 C 4.2283 2.7708 3.9801 C.ar 1 LIG1 0.0517 20 O 1.7080 0.5296 5.1312 O.2 1 LIG1 -0.2700 21 O 0.1784 3.8012 0.5560 O.3 1 LIG1 -0.4793 22 OXT -1.8854 3.9917 -0.3259 O.2 1 LIG1 -0.2489 23 CL 5.7756 0.2174 6.7177 Cl 1 LIG1 -0.0828 24 CL 3.4991 2.7469 2.4110 Cl 1 LIG1 -0.0828 25 C -0.9135 0.6083 -1.9384 C.3 1 LIG1 -0.0484 26 C 1.1275 1.1957 -0.5835 C.3 1 LIG1 -0.0484 27 C 2.9891 -2.7588 2.4310 C.3 1 LIG1 -0.0029 28 C 4.9760 4.0713 5.9064 C.ar 1 LIG1 -0.0590 29 C 4.3858 4.0099 4.6312 C.ar 1 LIG1 -0.0427 30 C 5.4077 2.8898 6.5358 C.ar 1 LIG1 -0.0427 31 H -2.1622 -0.5900 2.1078 H 1 LIG1 0.0640 32 HA -0.9489 -0.1871 4.1352 H 1 LIG1 0.0622 33 HA -2.2993 1.5907 0.0178 H 1 LIG1 0.0631 34 H 1.2437 -0.8072 2.3195 H 1 LIG1 0.1499 35 H 0.2156 4.7362 0.4274 H 1 LIG1 0.2951 36 H -0.3247 -0.1139 -2.5048 H 1 LIG1 0.0244 37 H -1.9431 0.2495 -1.9215 H 1 LIG1 0.0244 38 H -0.9006 1.5497 -2.4886 H 1 LIG1 0.0244 39 H 1.7269 0.4146 -1.0523 H 1 LIG1 0.0244 40 H 1.2747 2.1024 -1.1704 H 1 LIG1 0.0244 41 H 1.5404 1.3667 0.4113 H 1 LIG1 0.0244 42 H 2.4748 -2.4964 1.5064 H 1 LIG1 0.0309 43 H 3.6890 -3.5651 2.2110 H 1 LIG1 0.0309 44 H 2.2488 -3.1397 3.1346 H 1 LIG1 0.0309 45 H 5.0945 5.0233 6.4027 H 1 LIG1 0.0618 46 H 4.0523 4.9179 4.1504 H 1 LIG1 0.0632 47 H 5.8552 2.9383 7.5177 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.1500 2.4426 1.7072 N.am 1 LIG1 -0.2708 2 C 0.1887 2.9236 1.9864 C.3 1 LIG1 0.1005 3 C -1.4451 2.1346 3.0170 C.2 1 LIG1 0.2402 4 CA -0.0465 2.5693 3.4651 C.3 1 LIG1 0.1279 5 C 4.0078 -0.2317 4.2463 C.ar 1 LIG1 0.1285 6 C 2.7000 0.2055 4.5880 C.ar 1 LIG1 0.1061 7 CA -1.5290 1.9688 0.3905 C.3 1 LIG1 0.1379 8 S 1.1447 1.9624 0.7582 S.3 1 LIG1 -0.1273 9 C 2.0692 1.5060 4.1975 C.2 1 LIG1 0.2502 10 N 4.2442 -1.4182 4.7873 N.ar 1 LIG1 -0.0772 11 C -0.2730 1.1773 -0.1048 C.3 1 LIG1 0.0417 12 N 0.7584 1.4457 3.9289 N.am 1 LIG1 -0.2976 13 C 5.0230 0.4131 3.4132 C.ar 1 LIG1 0.0410 14 O 3.0884 -1.7669 5.5049 O.2 1 LIG1 -0.3586 15 C 2.1687 -0.7724 5.3797 C.ar 1 LIG1 0.1469 16 C -2.8974 1.2664 0.2949 C.2 1 LIG1 0.3269 17 O -2.4091 1.6210 3.5420 O.2 1 LIG1 -0.2734 18 C 6.0460 1.1925 4.0037 C.ar 1 LIG1 0.0517 19 C 4.9795 0.2731 2.0053 C.ar 1 LIG1 0.0517 20 O 2.7449 2.5267 4.0745 O.2 1 LIG1 -0.2700 21 O -3.1303 0.1467 1.0384 O.3 1 LIG1 -0.4793 22 OXT -3.7711 1.7203 -0.4400 O.2 1 LIG1 -0.2489 23 CL 6.1281 1.4043 5.7179 Cl 1 LIG1 -0.0828 24 CL 3.7452 -0.6667 1.2406 Cl 1 LIG1 -0.0828 25 C -0.2617 -0.3159 0.2835 C.3 1 LIG1 -0.0484 26 C -0.1054 1.3182 -1.6266 C.3 1 LIG1 -0.0484 27 C 0.8708 -0.9568 6.0941 C.3 1 LIG1 -0.0029 28 C 6.9669 1.6749 1.7946 C.ar 1 LIG1 -0.0590 29 C 5.9501 0.9035 1.2024 C.ar 1 LIG1 -0.0427 30 C 7.0136 1.8185 3.1935 C.ar 1 LIG1 -0.0427 31 H 0.2968 3.9959 1.8159 H 1 LIG1 0.0640 32 HA -0.0217 3.4402 4.1216 H 1 LIG1 0.0622 33 HA -1.6130 2.8754 -0.2106 H 1 LIG1 0.0631 34 H 0.2890 0.5572 4.0247 H 1 LIG1 0.1499 35 H -4.0044 -0.1885 0.9128 H 1 LIG1 0.2951 36 H 0.6943 -0.7770 0.0331 H 1 LIG1 0.0244 37 H -0.4148 -0.4511 1.3548 H 1 LIG1 0.0244 38 H -1.0325 -0.8796 -0.2421 H 1 LIG1 0.0244 39 H 0.8014 0.8206 -1.9719 H 1 LIG1 0.0244 40 H -0.9482 0.8774 -2.1599 H 1 LIG1 0.0244 41 H -0.0371 2.3652 -1.9236 H 1 LIG1 0.0244 42 H 0.0788 -1.2203 5.3931 H 1 LIG1 0.0309 43 H 0.9420 -1.7513 6.8372 H 1 LIG1 0.0309 44 H 0.5780 -0.0416 6.6088 H 1 LIG1 0.0309 45 H 7.7095 2.1574 1.1762 H 1 LIG1 0.0618 46 H 5.9147 0.7957 0.1282 H 1 LIG1 0.0632 47 H 7.7930 2.4139 3.6461 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9208 1.0729 1.1484 N.am 1 LIG1 -0.2708 2 C 0.0312 1.6674 2.0646 C.3 1 LIG1 0.1005 3 C -0.9405 -0.1528 1.7629 C.2 1 LIG1 0.2402 4 CA -0.0666 0.3842 2.9049 C.3 1 LIG1 0.1279 5 C 4.8063 -0.2322 3.7976 C.ar 1 LIG1 0.1285 6 C 3.4770 -0.7223 3.6769 C.ar 1 LIG1 0.1061 7 CA -1.8443 1.8277 0.3363 C.3 1 LIG1 0.1379 8 S -0.8235 3.2366 2.4346 S.3 1 LIG1 -0.1273 9 C 2.2203 0.0846 3.7945 C.2 1 LIG1 0.2502 10 N 5.6681 -1.2302 3.6603 N.ar 1 LIG1 -0.0772 11 C -2.2350 3.0202 1.2750 C.3 1 LIG1 0.0417 12 N 1.2069 -0.3147 3.0145 N.am 1 LIG1 -0.2976 13 C 5.2912 1.1339 4.0126 C.ar 1 LIG1 0.0410 14 O 4.9067 -2.3945 3.4700 O.2 1 LIG1 -0.3586 15 C 3.5858 -2.0716 3.4919 C.ar 1 LIG1 0.1469 16 C -1.1527 2.1923 -0.9876 C.2 1 LIG1 0.3269 17 O -1.5296 -1.1808 1.5092 O.2 1 LIG1 -0.2734 18 C 5.8325 1.5155 5.2647 C.ar 1 LIG1 0.0517 19 C 5.2093 2.0919 2.9722 C.ar 1 LIG1 0.0517 20 O 2.1751 1.0839 4.5107 O.2 1 LIG1 -0.2700 21 O 0.0331 2.8668 -0.9471 O.3 1 LIG1 -0.4793 22 OXT -1.6591 1.8721 -2.0601 O.2 1 LIG1 -0.2489 23 CL 5.9284 0.3947 6.5784 Cl 1 LIG1 -0.0828 24 CL 4.5504 1.6817 1.4262 Cl 1 LIG1 -0.0828 25 C -2.5313 4.3477 0.5452 C.3 1 LIG1 -0.0484 26 C -3.4761 2.6294 2.0994 C.3 1 LIG1 -0.0484 27 C 2.6141 -3.1927 3.3244 C.3 1 LIG1 -0.0029 28 C 6.2121 3.7771 4.4265 C.ar 1 LIG1 -0.0590 29 C 5.6699 3.4064 3.1828 C.ar 1 LIG1 -0.0427 30 C 6.2916 2.8321 5.4653 C.ar 1 LIG1 -0.0427 31 H 1.0076 1.8421 1.6077 H 1 LIG1 0.0640 32 HA -0.5875 0.5298 3.8525 H 1 LIG1 0.0622 33 HA -2.7184 1.2169 0.1051 H 1 LIG1 0.0631 34 H 1.3351 -1.1312 2.4349 H 1 LIG1 0.1499 35 H 0.3751 3.0365 -1.8111 H 1 LIG1 0.2951 36 H -2.8684 5.1121 1.2460 H 1 LIG1 0.0244 37 H -1.6495 4.7491 0.0460 H 1 LIG1 0.0244 38 H -3.3140 4.2221 -0.2037 H 1 LIG1 0.0244 39 H -3.7360 3.4070 2.8185 H 1 LIG1 0.0244 40 H -4.3435 2.4716 1.4576 H 1 LIG1 0.0244 41 H -3.3116 1.7094 2.6612 H 1 LIG1 0.0244 42 H 1.8018 -3.1135 4.0471 H 1 LIG1 0.0309 43 H 2.1813 -3.1823 2.3241 H 1 LIG1 0.0309 44 H 3.1000 -4.1575 3.4714 H 1 LIG1 0.0309 45 H 6.5638 4.7860 4.5846 H 1 LIG1 0.0618 46 H 5.6071 4.1341 2.3870 H 1 LIG1 0.0632 47 H 6.7029 3.1201 6.4218 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5153 1.2625 0.7893 N.am 1 LIG1 -0.2708 2 C -0.5163 -0.0525 1.3922 C.3 1 LIG1 0.1005 3 C 0.3903 1.8014 1.6729 C.2 1 LIG1 0.2402 4 CA 0.3028 0.5382 2.5468 C.3 1 LIG1 0.1279 5 C 5.0550 -0.0840 3.9437 C.ar 1 LIG1 0.1285 6 C 3.7722 -0.5847 3.5897 C.ar 1 LIG1 0.1061 7 CA -1.5363 1.6946 -0.1409 C.3 1 LIG1 0.1379 8 S -2.3091 -0.3808 1.4233 S.3 1 LIG1 -0.1273 9 C 2.4769 0.1643 3.6639 C.2 1 LIG1 0.2502 10 N 5.9692 -1.0294 3.7765 N.ar 1 LIG1 -0.0772 11 C -2.8534 1.0740 0.4363 C.3 1 LIG1 0.0417 12 N 1.5820 -0.1405 2.7140 N.am 1 LIG1 -0.2976 13 C 5.4507 1.2480 4.4081 C.ar 1 LIG1 0.0410 14 O 5.2868 -2.1725 3.3300 O.2 1 LIG1 -0.3586 15 C 3.9602 -1.8896 3.2318 C.ar 1 LIG1 0.1469 16 C -1.5430 3.2014 -0.4621 C.2 1 LIG1 0.3269 17 O 0.9308 2.8843 1.7375 O.2 1 LIG1 -0.2734 18 C 5.8016 1.4615 5.7635 C.ar 1 LIG1 0.0517 19 C 5.4715 2.3402 3.5064 C.ar 1 LIG1 0.0517 20 O 2.3025 1.0423 4.5079 O.2 1 LIG1 -0.2700 21 O -1.6328 4.1010 0.5597 O.3 1 LIG1 -0.4793 22 OXT -1.4615 3.5832 -1.6269 O.2 1 LIG1 -0.2489 23 CL 5.7654 0.1691 6.9121 Cl 1 LIG1 -0.0828 24 CL 5.0462 2.1352 1.8423 Cl 1 LIG1 -0.0828 25 C -3.6296 2.0003 1.3957 C.3 1 LIG1 -0.0484 26 C -3.7802 0.6192 -0.7032 C.3 1 LIG1 -0.0484 27 C 3.0647 -2.9990 2.7887 C.3 1 LIG1 -0.0029 28 C 6.1981 3.8261 5.3020 C.ar 1 LIG1 -0.0590 29 C 5.8450 3.6219 3.9558 C.ar 1 LIG1 -0.0427 30 C 6.1751 2.7466 6.2035 C.ar 1 LIG1 -0.0427 31 H 0.0135 -0.7930 0.7893 H 1 LIG1 0.0640 32 HA -0.2786 0.6481 3.4637 H 1 LIG1 0.0622 33 HA -1.2955 1.1822 -1.0734 H 1 LIG1 0.0631 34 H 1.8201 -0.8531 2.0404 H 1 LIG1 0.1499 35 H -1.6118 4.9936 0.2513 H 1 LIG1 0.2951 36 H -4.4679 1.4743 1.8537 H 1 LIG1 0.0244 37 H -2.9925 2.3598 2.2046 H 1 LIG1 0.0244 38 H -4.0429 2.8675 0.8801 H 1 LIG1 0.0244 39 H -4.6775 0.1363 -0.3148 H 1 LIG1 0.0244 40 H -4.0974 1.4640 -1.3154 H 1 LIG1 0.0244 41 H -3.2821 -0.0958 -1.3589 H 1 LIG1 0.0244 42 H 2.7588 -2.8575 1.7522 H 1 LIG1 0.0309 43 H 3.5690 -3.9627 2.8628 H 1 LIG1 0.0309 44 H 2.1669 -3.0428 3.4055 H 1 LIG1 0.0309 45 H 6.4833 4.8104 5.6433 H 1 LIG1 0.0618 46 H 5.8605 4.4524 3.2653 H 1 LIG1 0.0632 47 H 6.4411 2.9064 7.2382 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE DICLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9905 1.8244 1.8050 N.am 1 LIG1 -0.2708 2 C -1.0871 0.4083 2.1103 C.3 1 LIG1 0.1005 3 C -0.2187 2.1350 2.8963 C.2 1 LIG1 0.2402 4 CA -0.2200 0.6661 3.3504 C.3 1 LIG1 0.1279 5 C 4.6844 0.0773 3.9006 C.ar 1 LIG1 0.1285 6 C 3.3865 -0.4502 3.6618 C.ar 1 LIG1 0.1061 7 CA -1.0492 2.3577 0.4635 C.3 1 LIG1 0.1379 8 S -0.5141 -0.3110 0.5280 S.3 1 LIG1 -0.1273 9 C 2.0896 0.1580 4.0973 C.2 1 LIG1 0.2502 10 N 5.6002 -0.7316 3.3859 N.ar 1 LIG1 -0.0772 11 C -0.3029 1.2700 -0.3837 C.3 1 LIG1 0.0417 12 N 1.0804 0.0196 3.2284 N.am 1 LIG1 -0.2976 13 C 5.0859 1.3218 4.5617 C.ar 1 LIG1 0.0410 14 O 4.9064 -1.8102 2.8133 O.2 1 LIG1 -0.3586 15 C 3.5708 -1.6263 2.9925 C.ar 1 LIG1 0.1469 16 C -2.5198 2.6211 0.1004 C.2 1 LIG1 0.3269 17 O 0.3215 3.1647 3.2379 O.2 1 LIG1 -0.2734 18 C 5.6909 1.2941 5.8420 C.ar 1 LIG1 0.0517 19 C 4.8565 2.5691 3.9300 C.ar 1 LIG1 0.0517 20 O 2.0096 0.8028 5.1419 O.2 1 LIG1 -0.2700 21 O -3.4126 1.5921 0.1818 O.3 1 LIG1 -0.4793 22 OXT -2.8809 3.7422 -0.2487 O.2 1 LIG1 -0.2489 23 CL 5.9665 -0.1986 6.6708 Cl 1 LIG1 -0.0828 24 CL 4.1164 2.6613 2.3686 Cl 1 LIG1 -0.0828 25 C -0.8119 1.1205 -1.8331 C.3 1 LIG1 -0.0484 26 C 1.2022 1.5995 -0.4276 C.3 1 LIG1 -0.0484 27 C 2.6636 -2.6825 2.4535 C.3 1 LIG1 -0.0029 28 C 5.8404 3.7311 5.8384 C.ar 1 LIG1 -0.0590 29 C 5.2345 3.7659 4.5695 C.ar 1 LIG1 -0.0427 30 C 6.0669 2.4963 6.4728 C.ar 1 LIG1 -0.0427 31 H -2.1038 0.0918 2.3486 H 1 LIG1 0.0640 32 HA -0.7429 0.4615 4.2857 H 1 LIG1 0.0622 33 HA -0.5162 3.3089 0.4193 H 1 LIG1 0.0631 34 H 1.2473 -0.5028 2.3807 H 1 LIG1 0.1499 35 H -4.2861 1.8605 -0.0576 H 1 LIG1 0.2951 36 H -0.2059 0.4038 -2.3884 H 1 LIG1 0.0244 37 H -1.8391 0.7584 -1.8740 H 1 LIG1 0.0244 38 H -0.7684 2.0698 -2.3680 H 1 LIG1 0.0244 39 H 1.7627 0.8259 -0.9534 H 1 LIG1 0.0244 40 H 1.3854 2.5443 -0.9403 H 1 LIG1 0.0244 41 H 1.6278 1.6823 0.5729 H 1 LIG1 0.0244 42 H 2.1755 -2.3420 1.5401 H 1 LIG1 0.0309 43 H 3.2163 -3.5931 2.2215 H 1 LIG1 0.0309 44 H 1.8893 -2.9354 3.1779 H 1 LIG1 0.0309 45 H 6.1284 4.6509 6.3260 H 1 LIG1 0.0618 46 H 5.0589 4.7152 4.0849 H 1 LIG1 0.0632 47 H 6.5270 2.4719 7.4498 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 31 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 32 1 11 5 6 ar 12 5 10 ar 13 5 13 1 14 6 9 1 15 6 15 ar 16 7 11 1 17 7 16 1 18 7 33 1 19 8 11 1 20 9 12 am 21 9 20 2 22 10 14 ar 23 11 25 1 24 11 26 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 15 ar 29 15 27 1 30 16 21 1 31 16 22 2 32 18 23 1 33 18 30 ar 34 19 24 1 35 19 29 ar 36 21 35 1 37 25 36 1 38 25 37 1 39 25 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 29 ar 47 28 30 ar 48 28 45 1 49 29 46 1 50 30 47 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.6910 -2.2651 -1.5200 N.am 1 LIG1 -0.2728 2 C 2.6508 -3.0064 -0.7257 C.3 1 LIG1 0.0932 3 C 2.3510 -1.0648 -1.4349 C.2 1 LIG1 0.2318 4 C 3.4129 -1.6875 -0.4996 C.3 1 LIG1 0.1397 5 C 0.3152 -2.6619 -1.7046 C.3 1 LIG1 0.1379 6 S 1.5155 -3.8406 0.4428 S.3 1 LIG1 -0.1284 7 C 3.2854 -1.0903 0.9184 C.2 1 LIG1 0.2319 8 C -0.0648 -3.2860 -0.3172 C.3 1 LIG1 0.0417 9 N 4.2475 -1.4707 1.7759 N.am 1 LIG1 -0.2814 10 C 4.3274 -1.1060 3.1473 C.ar 1 LIG1 0.0834 11 C 0.2318 -3.5942 -2.9242 C.2 1 LIG1 0.3269 12 C 5.4819 -0.4308 3.6248 C.ar 1 LIG1 0.0069 13 O 2.0869 0.0340 -1.8741 O.2 1 LIG1 -0.2746 14 C 3.2858 -1.4750 4.0407 C.ar 1 LIG1 0.1422 15 O 2.3860 -0.3053 1.2307 O.2 1 LIG1 -0.2745 16 O 1.0122 -4.7136 -2.9516 O.3 1 LIG1 -0.4793 17 O -0.5200 -3.3274 -3.8584 O.2 1 LIG1 -0.2489 18 C 5.5732 -0.0900 4.9986 C.ar 1 LIG1 -0.0159 19 C 3.3984 -1.1162 5.4067 C.ar 1 LIG1 -0.0175 20 C 4.5295 -0.4286 5.8785 C.ar 1 LIG1 -0.0505 21 C -0.6765 -2.1935 0.5794 C.3 1 LIG1 -0.0484 22 C -1.0574 -4.4662 -0.3869 C.3 1 LIG1 -0.0484 23 O 2.2162 -2.1838 3.5245 O.3 1 LIG1 -0.4904 24 C 6.5485 -0.0759 2.7622 C.ar 1 LIG1 -0.0521 25 C 6.7072 0.5880 5.4923 C.ar 1 LIG1 -0.0540 26 C 1.1725 -2.6359 4.3792 C.3 1 LIG1 0.0869 27 C 7.6790 0.6000 3.2599 C.ar 1 LIG1 -0.0611 28 C 1.5818 -3.9096 5.1317 C.3 1 LIG1 -0.0307 29 C 7.7593 0.9321 4.6242 C.ar 1 LIG1 -0.0612 30 H 3.2183 -3.7341 -1.3080 H 1 LIG1 0.0629 31 H 4.4330 -1.6955 -0.8850 H 1 LIG1 0.0517 32 H -0.2967 -1.7821 -1.9101 H 1 LIG1 0.0631 33 H 5.0204 -2.0033 1.4052 H 1 LIG1 0.1549 34 H 0.8884 -5.2129 -3.7438 H 1 LIG1 0.2951 35 H 2.6340 -1.3669 6.1249 H 1 LIG1 0.0655 36 H 4.5945 -0.1703 6.9256 H 1 LIG1 0.0625 37 H -0.8782 -2.5694 1.5826 H 1 LIG1 0.0244 38 H -0.0112 -1.3367 0.6808 H 1 LIG1 0.0244 39 H -1.6185 -1.8279 0.1696 H 1 LIG1 0.0244 40 H -1.3355 -4.8019 0.6127 H 1 LIG1 0.0244 41 H -1.9749 -4.1831 -0.9039 H 1 LIG1 0.0244 42 H -0.6349 -5.3302 -0.8996 H 1 LIG1 0.0244 43 H 6.5174 -0.3110 1.7089 H 1 LIG1 0.0624 44 H 6.7756 0.8470 6.5390 H 1 LIG1 0.0624 45 H 0.8235 -1.8531 5.0528 H 1 LIG1 0.0694 46 H 0.3195 -2.8697 3.7424 H 1 LIG1 0.0694 47 H 8.4855 0.8657 2.5923 H 1 LIG1 0.0618 48 H 2.4310 -3.7388 5.7925 H 1 LIG1 0.0262 49 H 1.8592 -4.6987 4.4324 H 1 LIG1 0.0262 50 H 0.7576 -4.2802 5.7411 H 1 LIG1 0.0262 51 H 8.6267 1.4513 5.0046 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.3027 -2.7963 -0.8091 N.am 1 LIG1 -0.2728 2 C 0.5122 -3.1717 0.3458 C.3 1 LIG1 0.0932 3 C 2.4980 -2.7425 -0.1267 C.2 1 LIG1 0.2318 4 C 1.8043 -3.1556 1.1828 C.3 1 LIG1 0.1397 5 C 0.8804 -3.1206 -2.1553 C.3 1 LIG1 0.1379 6 S -0.2923 -4.6792 -0.3025 S.3 1 LIG1 -0.1284 7 C 2.0076 -1.9800 2.1523 C.2 1 LIG1 0.2319 8 C 0.3615 -4.5921 -2.0197 C.3 1 LIG1 0.0417 9 N 3.1598 -1.9917 2.8462 N.am 1 LIG1 -0.2814 10 C 3.6098 -0.9784 3.7352 C.ar 1 LIG1 0.0834 11 C 1.8980 -2.7724 -3.2603 C.2 1 LIG1 0.3269 12 C 4.8717 -0.3664 3.5072 C.ar 1 LIG1 0.0069 13 O 3.6379 -2.5488 -0.4923 O.2 1 LIG1 -0.2746 14 C 2.8368 -0.5986 4.8663 C.ar 1 LIG1 0.1422 15 O 1.1508 -1.1029 2.2706 O.2 1 LIG1 -0.2745 16 O 2.4016 -1.5052 -3.2691 O.3 1 LIG1 -0.4793 17 O 2.2182 -3.5706 -4.1372 O.2 1 LIG1 -0.2489 18 C 5.3259 0.6521 4.3865 C.ar 1 LIG1 -0.0159 19 C 3.2932 0.4297 5.7128 C.ar 1 LIG1 -0.0175 20 C 4.5314 1.0509 5.4782 C.ar 1 LIG1 -0.0505 21 C -0.7653 -4.8772 -3.0263 C.3 1 LIG1 -0.0484 22 C 1.4569 -5.6766 -2.1303 C.3 1 LIG1 -0.0484 23 O 1.6352 -1.1919 5.1677 O.3 1 LIG1 -0.4904 24 C 5.6909 -0.7349 2.4110 C.ar 1 LIG1 -0.0521 25 C 6.5723 1.2763 4.1715 C.ar 1 LIG1 -0.0540 26 C 1.7281 -2.4974 5.7274 C.3 1 LIG1 0.0869 27 C 6.9343 -0.1086 2.2019 C.ar 1 LIG1 -0.0611 28 C 2.0575 -2.4321 7.2242 C.3 1 LIG1 -0.0307 29 C 7.3762 0.8957 3.0816 C.ar 1 LIG1 -0.0612 30 H -0.2306 -2.4191 0.6147 H 1 LIG1 0.0629 31 H 2.0882 -4.1283 1.5856 H 1 LIG1 0.0517 32 H 0.0201 -2.4771 -2.3430 H 1 LIG1 0.0631 33 H 3.8382 -2.6943 2.5908 H 1 LIG1 0.1549 34 H 3.0092 -1.3687 -3.9793 H 1 LIG1 0.2951 35 H 2.6956 0.7307 6.5607 H 1 LIG1 0.0655 36 H 4.8706 1.8298 6.1457 H 1 LIG1 0.0625 37 H -1.1769 -5.8770 -2.8848 H 1 LIG1 0.0244 38 H -1.5851 -4.1667 -2.9165 H 1 LIG1 0.0244 39 H -0.4054 -4.8108 -4.0534 H 1 LIG1 0.0244 40 H 1.0755 -6.6455 -1.8064 H 1 LIG1 0.0244 41 H 1.8097 -5.8132 -3.1514 H 1 LIG1 0.0244 42 H 2.3197 -5.4437 -1.5059 H 1 LIG1 0.0244 43 H 5.3819 -1.4978 1.7118 H 1 LIG1 0.0624 44 H 6.9173 2.0510 4.8408 H 1 LIG1 0.0624 45 H 0.7648 -2.9885 5.5885 H 1 LIG1 0.0694 46 H 2.4638 -3.1115 5.2072 H 1 LIG1 0.0694 47 H 7.5493 -0.3989 1.3627 H 1 LIG1 0.0618 48 H 2.0629 -3.4298 7.6632 H 1 LIG1 0.0262 49 H 3.0387 -1.9900 7.3975 H 1 LIG1 0.0262 50 H 1.3198 -1.8350 7.7606 H 1 LIG1 0.0262 51 H 8.3300 1.3758 2.9192 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.2068 -2.7643 -0.4523 N.am 1 LIG1 -0.2728 2 C 1.7492 -1.4705 -0.8217 C.3 1 LIG1 0.0932 3 C 2.2171 -3.0812 0.4201 C.2 1 LIG1 0.2318 4 C 2.9375 -1.7542 0.1172 C.3 1 LIG1 0.1397 5 C 0.3432 -3.5457 -1.3046 C.3 1 LIG1 0.1379 6 S 1.7763 -1.6480 -2.6387 S.3 1 LIG1 -0.1284 7 C 2.9801 -0.9896 1.4506 C.2 1 LIG1 0.2319 8 C 0.9235 -3.2749 -2.7354 C.3 1 LIG1 0.0417 9 N 3.9829 -1.3206 2.2846 N.am 1 LIG1 -0.2814 10 C 4.2126 -0.7907 3.5846 C.ar 1 LIG1 0.0834 11 C -1.1116 -3.1152 -1.0560 C.2 1 LIG1 0.3269 12 C 5.5029 -0.2988 3.9191 C.ar 1 LIG1 0.0069 13 O 2.4434 -4.0838 1.0630 O.2 1 LIG1 -0.2746 14 C 3.1891 -0.8035 4.5712 C.ar 1 LIG1 0.1422 15 O 2.1512 -0.1135 1.7004 O.2 1 LIG1 -0.2745 16 O -1.4455 -1.8011 -1.2114 O.3 1 LIG1 -0.4793 17 O -1.9526 -3.9426 -0.7134 O.2 1 LIG1 -0.2489 18 C 5.7416 0.2159 5.2213 C.ar 1 LIG1 -0.0159 19 C 3.4393 -0.2763 5.8522 C.ar 1 LIG1 -0.0175 20 C 4.7081 0.2320 6.1774 C.ar 1 LIG1 -0.0505 21 C 1.9770 -4.3490 -3.0664 C.3 1 LIG1 -0.0484 22 C -0.1262 -3.2569 -3.8670 C.3 1 LIG1 -0.0484 23 O 1.9431 -1.3177 4.3182 O.3 1 LIG1 -0.4904 24 C 6.5649 -0.2962 2.9810 C.ar 1 LIG1 -0.0521 25 C 7.0140 0.7162 5.5683 C.ar 1 LIG1 -0.0540 26 C 1.8684 -2.7301 4.4363 C.3 1 LIG1 0.0869 27 C 7.8332 0.2034 3.3336 C.ar 1 LIG1 -0.0611 28 C 0.4930 -3.1898 3.9476 C.3 1 LIG1 -0.0307 29 C 8.0586 0.7093 4.6263 C.ar 1 LIG1 -0.0612 30 H 1.1057 -0.6411 -0.5244 H 1 LIG1 0.0629 31 H 3.8998 -1.8383 -0.3888 H 1 LIG1 0.0517 32 H 0.4299 -4.6029 -1.0488 H 1 LIG1 0.0631 33 H 4.6904 -1.9456 1.9272 H 1 LIG1 0.1549 34 H -2.3582 -1.6419 -1.0272 H 1 LIG1 0.2951 35 H 2.6549 -0.2748 6.5947 H 1 LIG1 0.0655 36 H 4.8854 0.6259 7.1677 H 1 LIG1 0.0625 37 H 2.4557 -4.1530 -4.0264 H 1 LIG1 0.0244 38 H 2.7642 -4.3857 -2.3128 H 1 LIG1 0.0244 39 H 1.5271 -5.3409 -3.1197 H 1 LIG1 0.0244 40 H 0.3505 -3.1395 -4.8406 H 1 LIG1 0.0244 41 H -0.6979 -4.1853 -3.8924 H 1 LIG1 0.0244 42 H -0.8301 -2.4313 -3.7629 H 1 LIG1 0.0244 43 H 6.4267 -0.6721 1.9783 H 1 LIG1 0.0624 44 H 7.1948 1.1076 6.5590 H 1 LIG1 0.0624 45 H 2.0149 -3.0218 5.4772 H 1 LIG1 0.0694 46 H 2.6483 -3.2158 3.8484 H 1 LIG1 0.0694 47 H 8.6344 0.1999 2.6093 H 1 LIG1 0.0618 48 H 0.3316 -2.9023 2.9083 H 1 LIG1 0.0262 49 H 0.3982 -4.2737 4.0131 H 1 LIG1 0.0262 50 H -0.3033 -2.7457 4.5452 H 1 LIG1 0.0262 51 H 9.0319 1.0930 4.8951 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9470 -3.1749 -1.2313 N.am 1 LIG1 -0.2728 2 C 2.1976 -1.8236 -1.6901 C.3 1 LIG1 0.0932 3 C 3.1281 -3.2891 -0.5359 C.2 1 LIG1 0.2318 4 C 3.4264 -1.7896 -0.7507 C.3 1 LIG1 0.1397 5 C 0.6354 -3.7892 -1.2613 C.3 1 LIG1 0.1379 6 S 0.5351 -1.0937 -1.4560 S.3 1 LIG1 -0.1284 7 C 3.3063 -1.1353 0.6409 C.2 1 LIG1 0.2319 8 C -0.3402 -2.6151 -0.9155 C.3 1 LIG1 0.0417 9 N 4.2962 -1.4052 1.5116 N.am 1 LIG1 -0.2814 10 C 4.3150 -1.0208 2.8786 C.ar 1 LIG1 0.0834 11 C 0.4950 -5.0835 -0.4366 C.2 1 LIG1 0.3269 12 C 5.3665 -0.2003 3.3651 C.ar 1 LIG1 0.0069 13 O 3.6321 -4.2100 0.0713 O.2 1 LIG1 -0.2746 14 C 3.3175 -1.5170 3.7600 C.ar 1 LIG1 0.1422 15 O 2.3721 -0.3820 0.9141 O.2 1 LIG1 -0.2745 16 O 0.8151 -5.0683 0.8900 O.3 1 LIG1 -0.4793 17 O 0.1056 -6.1172 -0.9744 O.2 1 LIG1 -0.2489 18 C 5.3949 0.1556 4.7377 C.ar 1 LIG1 -0.0159 19 C 3.3651 -1.1414 5.1253 C.ar 1 LIG1 -0.0175 20 C 4.3921 -0.3114 5.6068 C.ar 1 LIG1 -0.0505 21 C -1.6621 -2.7643 -1.6864 C.3 1 LIG1 -0.0484 22 C -0.6335 -2.4484 0.5902 C.3 1 LIG1 -0.0484 23 O 2.3539 -2.3576 3.2317 O.3 1 LIG1 -0.4904 24 C 6.3893 0.2841 2.5131 C.ar 1 LIG1 -0.0521 25 C 6.4257 0.9765 5.2408 C.ar 1 LIG1 -0.0540 26 C 1.3853 -2.9637 4.0799 C.3 1 LIG1 0.0869 27 C 7.4169 1.1025 3.0201 C.ar 1 LIG1 -0.0611 28 C 1.9755 -4.1689 4.8251 C.3 1 LIG1 -0.0307 29 C 7.4359 1.4490 4.3832 C.ar 1 LIG1 -0.0612 30 H 2.4812 -1.7825 -2.7433 H 1 LIG1 0.0629 31 H 4.3629 -1.5599 -1.2596 H 1 LIG1 0.0517 32 H 0.4821 -4.0677 -2.3048 H 1 LIG1 0.0631 33 H 5.0995 -1.9144 1.1735 H 1 LIG1 0.1549 34 H 0.7074 -5.9163 1.2917 H 1 LIG1 0.2951 35 H 2.6295 -1.4852 5.8350 H 1 LIG1 0.0655 36 H 4.4096 -0.0423 6.6530 H 1 LIG1 0.0625 37 H -2.3276 -1.9214 -1.4971 H 1 LIG1 0.0244 38 H -1.4912 -2.8109 -2.7624 H 1 LIG1 0.0244 39 H -2.1888 -3.6737 -1.3954 H 1 LIG1 0.0244 40 H -1.2123 -1.5436 0.7781 H 1 LIG1 0.0244 41 H -1.2092 -3.2830 0.9906 H 1 LIG1 0.0244 42 H 0.2885 -2.3659 1.1663 H 1 LIG1 0.0244 43 H 6.4016 0.0407 1.4612 H 1 LIG1 0.0624 44 H 6.4467 1.2472 6.2865 H 1 LIG1 0.0624 45 H 0.9240 -2.2454 4.7574 H 1 LIG1 0.0694 46 H 0.5766 -3.3166 3.4399 H 1 LIG1 0.0694 47 H 8.1912 1.4663 2.3608 H 1 LIG1 0.0618 48 H 1.2128 -4.6620 5.4278 H 1 LIG1 0.0262 49 H 2.3696 -4.9026 4.1216 H 1 LIG1 0.0262 50 H 2.7873 -3.8790 5.4915 H 1 LIG1 0.0262 51 H 8.2243 2.0774 4.7707 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.2219 -2.7813 -1.3907 N.am 1 LIG1 -0.2728 2 C 3.0575 -3.8792 -0.9437 C.3 1 LIG1 0.0932 3 C 3.1271 -1.7958 -1.0687 C.2 1 LIG1 0.2318 4 C 4.1139 -2.8451 -0.5109 C.3 1 LIG1 0.1397 5 C 0.7805 -2.8989 -1.4694 C.3 1 LIG1 0.1379 6 S 1.8641 -4.7482 0.1446 S.3 1 LIG1 -0.1284 7 C 4.2949 -2.7001 1.0194 C.2 1 LIG1 0.2319 8 C 0.4152 -3.6557 -0.1494 C.3 1 LIG1 0.0417 9 N 3.9443 -1.5477 1.6272 N.am 1 LIG1 -0.2814 10 C 4.0554 -1.2420 3.0119 C.ar 1 LIG1 0.0834 11 C 0.0373 -1.5959 -1.8270 C.2 1 LIG1 0.3269 12 C 4.7099 -0.0408 3.3967 C.ar 1 LIG1 0.0069 13 O 3.0677 -0.5858 -1.1230 O.2 1 LIG1 -0.2746 14 C 3.4691 -2.0864 3.9950 C.ar 1 LIG1 0.1422 15 O 4.8067 -3.6398 1.6282 O.2 1 LIG1 -0.2745 16 O 0.4522 -0.9255 -2.9396 O.3 1 LIG1 -0.4793 17 O -0.9224 -1.1849 -1.1801 O.2 1 LIG1 -0.2489 18 C 4.8111 0.2929 4.7718 C.ar 1 LIG1 -0.0159 19 C 3.5868 -1.7308 5.3615 C.ar 1 LIG1 -0.0175 20 C 4.2555 -0.5564 5.7450 C.ar 1 LIG1 -0.0505 21 C 0.2754 -2.7489 1.0951 C.3 1 LIG1 -0.0484 22 C -0.8538 -4.5050 -0.3269 C.3 1 LIG1 -0.0484 23 O 2.7786 -3.2073 3.5758 O.3 1 LIG1 -0.4904 24 C 5.2784 0.8379 2.4406 C.ar 1 LIG1 -0.0521 25 C 5.4650 1.4760 5.1745 C.ar 1 LIG1 -0.0540 26 C 2.4094 -4.1804 4.5437 C.3 1 LIG1 0.0869 27 C 5.9290 2.0185 2.8473 C.ar 1 LIG1 -0.0611 28 C 1.8973 -5.4289 3.8219 C.3 1 LIG1 -0.0307 29 C 6.0230 2.3383 4.2135 C.ar 1 LIG1 -0.0612 30 H 3.3923 -4.5238 -1.7579 H 1 LIG1 0.0629 31 H 5.0588 -2.9370 -1.0470 H 1 LIG1 0.0517 32 H 0.5970 -3.5745 -2.3056 H 1 LIG1 0.0631 33 H 3.6735 -0.7820 1.0262 H 1 LIG1 0.1549 34 H -0.0567 -0.1451 -3.0949 H 1 LIG1 0.2951 35 H 3.1558 -2.3378 6.1425 H 1 LIG1 0.0655 36 H 4.3281 -0.3053 6.7933 H 1 LIG1 0.0625 37 H 0.2436 -3.3431 2.0077 H 1 LIG1 0.0244 38 H 1.1131 -2.0587 1.1905 H 1 LIG1 0.0244 39 H -0.6410 -2.1610 1.0840 H 1 LIG1 0.0244 40 H -1.0640 -5.0905 0.5687 H 1 LIG1 0.0244 41 H -1.7251 -3.8801 -0.5247 H 1 LIG1 0.0244 42 H -0.7516 -5.2030 -1.1584 H 1 LIG1 0.0244 43 H 5.2294 0.6238 1.3834 H 1 LIG1 0.0624 44 H 5.5407 1.7282 6.2223 H 1 LIG1 0.0624 45 H 1.6301 -3.7863 5.1973 H 1 LIG1 0.0694 46 H 3.2682 -4.4530 5.1591 H 1 LIG1 0.0694 47 H 6.3581 2.6793 2.1085 H 1 LIG1 0.0618 48 H 1.0121 -5.2068 3.2269 H 1 LIG1 0.0262 49 H 2.6584 -5.8315 3.1530 H 1 LIG1 0.0262 50 H 1.6312 -6.2091 4.5350 H 1 LIG1 0.0262 51 H 6.5229 3.2439 4.5243 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9778 -2.9220 -1.1255 N.am 1 LIG1 -0.2728 2 C 1.1822 -3.4757 -0.0459 C.3 1 LIG1 0.0932 3 C 3.1110 -2.7477 -0.3712 C.2 1 LIG1 0.2318 4 C 2.4197 -3.3552 0.8631 C.3 1 LIG1 0.1397 5 C 1.7404 -3.2005 -2.5220 C.3 1 LIG1 0.1379 6 S 0.6055 -5.0174 -0.8364 S.3 1 LIG1 -0.1284 7 C 2.4138 -2.2442 1.9256 C.2 1 LIG1 0.2319 8 C 1.3004 -4.7049 -2.5103 C.3 1 LIG1 0.0417 9 N 3.5061 -2.1805 2.7076 N.am 1 LIG1 -0.2814 10 C 3.7630 -1.1843 3.6871 C.ar 1 LIG1 0.0834 11 C 0.7163 -2.1873 -3.0592 C.2 1 LIG1 0.3269 12 C 4.8968 -0.3416 3.5400 C.ar 1 LIG1 0.0069 13 O 4.2237 -2.3626 -0.6603 O.2 1 LIG1 -0.2746 14 C 2.9245 -1.0747 4.8283 C.ar 1 LIG1 0.1422 15 O 1.4537 -1.4800 2.0378 O.2 1 LIG1 -0.2745 16 O -0.4940 -2.0814 -2.4375 O.3 1 LIG1 -0.4793 17 O 0.9914 -1.4820 -4.0267 O.2 1 LIG1 -0.2489 18 C 5.1692 0.6405 4.5263 C.ar 1 LIG1 -0.0159 19 C 3.2143 -0.0797 5.7948 C.ar 1 LIG1 -0.0175 20 C 4.3239 0.7693 5.6431 C.ar 1 LIG1 -0.0505 21 C 0.2679 -5.0858 -3.5927 C.3 1 LIG1 -0.0484 22 C 2.5429 -5.5980 -2.6879 C.3 1 LIG1 -0.0484 23 O 1.8706 -1.9631 4.9400 O.3 1 LIG1 -0.4904 24 C 5.7637 -0.4455 2.4239 C.ar 1 LIG1 -0.0521 25 C 6.2851 1.4932 4.3959 C.ar 1 LIG1 -0.0540 26 C 1.0146 -1.9202 6.0765 C.3 1 LIG1 0.0869 27 C 6.8767 0.4077 2.2983 C.ar 1 LIG1 -0.0611 28 C 1.6503 -2.6265 7.2826 C.3 1 LIG1 -0.0307 29 C 7.1385 1.3766 3.2836 C.ar 1 LIG1 -0.0612 30 H 0.3377 -2.8414 0.2281 H 1 LIG1 0.0629 31 H 2.8159 -4.3107 1.2084 H 1 LIG1 0.0517 32 H 2.6659 -3.0754 -3.0863 H 1 LIG1 0.0631 33 H 4.2789 -2.7843 2.4686 H 1 LIG1 0.1549 34 H -1.0442 -1.4273 -2.8396 H 1 LIG1 0.2951 35 H 2.6069 0.0505 6.6763 H 1 LIG1 0.0655 36 H 4.5266 1.5167 6.3964 H 1 LIG1 0.0625 37 H 0.0627 -6.1566 -3.5777 H 1 LIG1 0.0244 38 H -0.6879 -4.5831 -3.4455 H 1 LIG1 0.0244 39 H 0.6293 -4.8359 -4.5908 H 1 LIG1 0.0244 40 H 2.2858 -6.6551 -2.6137 H 1 LIG1 0.0244 41 H 3.0074 -5.4400 -3.6618 H 1 LIG1 0.0244 42 H 3.2972 -5.3935 -1.9275 H 1 LIG1 0.0244 43 H 5.5903 -1.1739 1.6457 H 1 LIG1 0.0624 44 H 6.4917 2.2408 5.1481 H 1 LIG1 0.0624 45 H 0.6986 -0.9044 6.3148 H 1 LIG1 0.0694 46 H 0.1009 -2.4498 5.8065 H 1 LIG1 0.0694 47 H 7.5296 0.3190 1.4425 H 1 LIG1 0.0618 48 H 1.8916 -3.6620 7.0417 H 1 LIG1 0.0262 49 H 2.5698 -2.1390 7.6048 H 1 LIG1 0.0262 50 H 0.9657 -2.6339 8.1308 H 1 LIG1 0.0262 51 H 7.9922 2.0309 3.1857 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.1560 -2.9084 -0.5102 N.am 1 LIG1 -0.2728 2 C 2.0946 -1.8605 -0.8669 C.3 1 LIG1 0.0932 3 C 1.8287 -3.2838 0.6313 C.2 1 LIG1 0.2318 4 C 2.9956 -2.3388 0.2844 C.3 1 LIG1 0.1397 5 C 0.2028 -3.5055 -1.4387 C.3 1 LIG1 0.1379 6 S 2.2962 -2.2560 -2.6264 S.3 1 LIG1 -0.1284 7 C 3.1440 -1.4102 1.4993 C.2 1 LIG1 0.2319 8 C 0.5840 -2.8796 -2.8304 C.3 1 LIG1 0.0417 9 N 4.0673 -1.7777 2.4055 N.am 1 LIG1 -0.2814 10 C 4.3426 -1.1018 3.6249 C.ar 1 LIG1 0.0834 11 C 0.2455 -5.0450 -1.3702 C.2 1 LIG1 0.3269 12 C 5.6503 -0.6089 3.8760 C.ar 1 LIG1 0.0069 13 O 1.5894 -4.1185 1.4779 O.2 1 LIG1 -0.2746 14 C 3.3252 -0.9766 4.6077 C.ar 1 LIG1 0.1422 15 O 2.4635 -0.3878 1.6039 O.2 1 LIG1 -0.2745 16 O 1.4408 -5.6771 -1.5566 O.3 1 LIG1 -0.4793 17 O -0.7784 -5.6852 -1.1442 O.2 1 LIG1 -0.2489 18 C 5.9254 0.0463 5.1039 C.ar 1 LIG1 -0.0159 19 C 3.6223 -0.3136 5.8236 C.ar 1 LIG1 -0.0175 20 C 4.9096 0.1958 6.0659 C.ar 1 LIG1 -0.0505 21 C 0.5185 -3.8352 -4.0426 C.3 1 LIG1 -0.0484 22 C -0.3403 -1.6803 -3.1145 C.3 1 LIG1 -0.0484 23 O 2.0919 -1.5344 4.3341 O.3 1 LIG1 -0.4904 24 C 6.6928 -0.7438 2.9263 C.ar 1 LIG1 -0.0521 25 C 7.2153 0.5511 5.3699 C.ar 1 LIG1 -0.0540 26 C 1.0388 -1.3733 5.2718 C.3 1 LIG1 0.0869 27 C 7.9792 -0.2391 3.1970 C.ar 1 LIG1 -0.0611 28 C -0.2165 -2.0308 4.6941 C.3 1 LIG1 -0.0307 29 C 8.2413 0.4081 4.4180 C.ar 1 LIG1 -0.0612 30 H 1.6763 -0.8600 -0.7440 H 1 LIG1 0.0629 31 H 3.9180 -2.8232 -0.0382 H 1 LIG1 0.0517 32 H -0.8008 -3.1936 -1.1465 H 1 LIG1 0.0631 33 H 4.6689 -2.5543 2.1737 H 1 LIG1 0.1549 34 H 1.3607 -6.6155 -1.4848 H 1 LIG1 0.2951 35 H 2.8798 -0.1909 6.5969 H 1 LIG1 0.0655 36 H 5.1151 0.6945 7.0021 H 1 LIG1 0.0625 37 H 0.7303 -3.3028 -4.9704 H 1 LIG1 0.0244 38 H 1.2501 -4.6401 -3.9738 H 1 LIG1 0.0244 39 H -0.4703 -4.2838 -4.1440 H 1 LIG1 0.0244 40 H -0.0436 -1.1559 -4.0235 H 1 LIG1 0.0244 41 H -1.3745 -2.0016 -3.2427 H 1 LIG1 0.0244 42 H -0.3221 -0.9557 -2.2999 H 1 LIG1 0.0244 43 H 6.5247 -1.2308 1.9774 H 1 LIG1 0.0624 44 H 7.4241 1.0499 6.3053 H 1 LIG1 0.0624 45 H 0.8470 -0.3148 5.4535 H 1 LIG1 0.0694 46 H 1.2975 -1.8452 6.2208 H 1 LIG1 0.0694 47 H 8.7659 -0.3476 2.4650 H 1 LIG1 0.0618 48 H -0.0523 -3.0930 4.5111 H 1 LIG1 0.0262 49 H -1.0589 -1.9341 5.3792 H 1 LIG1 0.0262 50 H -0.4983 -1.5686 3.7476 H 1 LIG1 0.0262 51 H 9.2282 0.7954 4.6241 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE NAFCILLIN 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.8065 -2.6739 -1.3986 N.am 1 LIG1 -0.2728 2 C 1.1615 -1.8469 -0.3981 C.3 1 LIG1 0.0932 3 C 3.0769 -2.2171 -1.1469 C.2 1 LIG1 0.2318 4 C 2.5529 -1.3068 -0.0165 C.3 1 LIG1 0.1397 5 C 1.2409 -3.8940 -1.9244 C.3 1 LIG1 0.1379 6 S 0.1746 -3.1198 0.4688 S.3 1 LIG1 -0.1284 7 C 3.1540 -1.7898 1.3189 C.2 1 LIG1 0.2319 8 C 0.5090 -4.5155 -0.6840 C.3 1 LIG1 0.0417 9 N 3.5333 -0.8106 2.1579 N.am 1 LIG1 -0.2814 10 C 4.1025 -0.9798 3.4507 C.ar 1 LIG1 0.0834 11 C 0.3644 -3.5452 -3.1383 C.2 1 LIG1 0.3269 12 C 5.3151 -0.3091 3.7663 C.ar 1 LIG1 0.0069 13 O 4.1531 -2.5258 -1.6119 O.2 1 LIG1 -0.2746 14 C 3.4573 -1.7696 4.4433 C.ar 1 LIG1 0.1422 15 O 3.2763 -2.9878 1.5836 O.2 1 LIG1 -0.2745 16 O -0.6344 -2.6273 -2.9871 O.3 1 LIG1 -0.4793 17 O 0.5686 -4.0806 -4.2249 O.2 1 LIG1 -0.2489 18 C 5.8957 -0.4759 5.0518 C.ar 1 LIG1 -0.0159 19 C 4.0615 -1.9415 5.7032 C.ar 1 LIG1 -0.0175 20 C 5.2720 -1.2980 6.0091 C.ar 1 LIG1 -0.0505 21 C -0.8093 -5.2512 -1.0075 C.3 1 LIG1 -0.0484 22 C 1.4555 -5.5106 0.0124 C.3 1 LIG1 -0.0484 23 O 2.2556 -2.3985 4.2231 O.3 1 LIG1 -0.4904 24 C 5.9759 0.5181 2.8242 C.ar 1 LIG1 -0.0521 25 C 7.1031 0.1755 5.3798 C.ar 1 LIG1 -0.0540 26 C 1.1153 -1.5465 4.2070 C.3 1 LIG1 0.0869 27 C 7.1803 1.1668 3.1576 C.ar 1 LIG1 -0.0611 28 C 0.6599 -1.2138 5.6332 C.3 1 LIG1 -0.0307 29 C 7.7440 0.9968 4.4347 C.ar 1 LIG1 -0.0612 30 H 0.5143 -1.0813 -0.8287 H 1 LIG1 0.0629 31 H 2.6660 -0.2364 -0.1934 H 1 LIG1 0.0517 32 H 2.0423 -4.5510 -2.2660 H 1 LIG1 0.0631 33 H 3.5148 0.1326 1.7993 H 1 LIG1 0.1549 34 H -1.1084 -2.4834 -3.7914 H 1 LIG1 0.2951 35 H 3.5804 -2.5581 6.4482 H 1 LIG1 0.0655 36 H 5.7138 -1.4323 6.9859 H 1 LIG1 0.0625 37 H -1.2221 -5.7225 -0.1149 H 1 LIG1 0.0244 38 H -1.5759 -4.5753 -1.3860 H 1 LIG1 0.0244 39 H -0.6552 -6.0355 -1.7494 H 1 LIG1 0.0244 40 H 1.0301 -5.8772 0.9471 H 1 LIG1 0.0244 41 H 1.6538 -6.3756 -0.6214 H 1 LIG1 0.0244 42 H 2.4170 -5.0556 0.2469 H 1 LIG1 0.0244 43 H 5.5755 0.6683 1.8328 H 1 LIG1 0.0624 44 H 7.5438 0.0477 6.3579 H 1 LIG1 0.0624 45 H 1.2992 -0.6287 3.6480 H 1 LIG1 0.0694 46 H 0.3160 -2.0702 3.6823 H 1 LIG1 0.0694 47 H 7.6734 1.7949 2.4304 H 1 LIG1 0.0618 48 H -0.2503 -0.6141 5.6189 H 1 LIG1 0.0262 49 H 0.4526 -2.1224 6.1987 H 1 LIG1 0.0262 50 H 1.4199 -0.6480 6.1722 H 1 LIG1 0.0262 51 H 8.6685 1.4942 4.6887 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 30 1 6 2 4 1 7 3 4 1 8 3 13 2 9 4 7 1 10 4 31 1 11 5 8 1 12 5 11 1 13 5 32 1 14 6 8 1 15 7 9 am 16 7 15 2 17 8 21 1 18 8 22 1 19 9 10 1 20 9 33 1 21 10 12 ar 22 10 14 ar 23 11 16 1 24 11 17 2 25 12 18 ar 26 12 24 ar 27 14 19 ar 28 14 23 1 29 16 34 1 30 18 25 ar 31 18 20 ar 32 19 20 ar 33 19 35 1 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 40 1 39 22 41 1 40 22 42 1 41 23 26 1 42 24 27 ar 43 24 43 1 44 25 29 ar 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 29 ar 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1016 1.5065 0.1742 N.am 1 LIG1 -0.2708 2 C -0.1806 0.1312 0.5421 C.3 1 LIG1 0.1005 3 C 1.4547 1.3214 0.0312 C.2 1 LIG1 0.2402 4 CA 1.3141 -0.1697 0.3665 C.3 1 LIG1 0.1279 5 CA -0.6988 2.6276 0.6097 C.3 1 LIG1 0.1379 6 S -1.0562 0.3921 2.1269 S.3 1 LIG1 -0.1273 7 C -1.1037 2.2288 2.0708 C.3 1 LIG1 0.0417 8 C 3.1905 -1.0263 1.7392 C.2 1 LIG1 0.2518 9 N 1.9445 -0.5444 1.6261 N.am 1 LIG1 -0.2975 10 C 3.6267 -1.3606 3.1413 C.ar 1 LIG1 0.1197 11 C -1.8489 2.8320 -0.3900 C.2 1 LIG1 0.3269 12 O 2.3606 2.1008 -0.1703 O.2 1 LIG1 -0.2734 13 O 3.9309 -1.2248 0.7757 O.2 1 LIG1 -0.2699 14 C 4.1411 -2.6560 3.4216 C.ar 1 LIG1 0.1357 15 C 3.5500 -0.3781 4.1679 C.ar 1 LIG1 0.1357 16 O -2.6910 1.7893 -0.6473 O.3 1 LIG1 -0.4793 17 OXT -1.9980 3.9151 -0.9503 O.2 1 LIG1 -0.2489 18 C -0.0454 2.7644 3.0525 C.3 1 LIG1 -0.0484 19 C -2.4893 2.7381 2.5213 C.3 1 LIG1 -0.0484 20 O 3.0801 0.8809 3.8423 O.3 1 LIG1 -0.4942 21 O 4.1940 -3.5761 2.3912 O.3 1 LIG1 -0.4942 22 H -0.8136 -0.3833 -0.1827 H 1 LIG1 0.0640 23 C 4.4705 -1.9996 5.7583 C.ar 1 LIG1 -0.0548 24 C 3.9709 -0.7186 5.4773 C.ar 1 LIG1 -0.0190 25 C 4.5596 -2.9611 4.7400 C.ar 1 LIG1 -0.0190 26 C 4.7207 -4.8684 2.6546 C.3 1 LIG1 0.0788 27 C 3.0813 1.8891 4.8434 C.3 1 LIG1 0.0788 28 HA 1.5075 -0.8546 -0.4607 H 1 LIG1 0.0622 29 HA -0.0925 3.5349 0.6145 H 1 LIG1 0.0631 30 H 1.4042 -0.4115 2.4690 H 1 LIG1 0.1499 31 H -3.3573 2.0183 -1.2766 H 1 LIG1 0.2951 32 H -0.2434 2.4333 4.0725 H 1 LIG1 0.0244 33 H 0.9535 2.4191 2.7868 H 1 LIG1 0.0244 34 H -0.0245 3.8546 3.0572 H 1 LIG1 0.0244 35 H -2.6749 2.4921 3.5673 H 1 LIG1 0.0244 36 H -2.5650 3.8214 2.4216 H 1 LIG1 0.0244 37 H -3.2998 2.2901 1.9466 H 1 LIG1 0.0244 38 H 4.7904 -2.2451 6.7603 H 1 LIG1 0.0620 39 H 3.9266 -0.0110 6.2908 H 1 LIG1 0.0654 40 H 4.9511 -3.9320 5.0017 H 1 LIG1 0.0654 41 H 4.7032 -5.4561 1.7368 H 1 LIG1 0.0660 42 H 5.7568 -4.8165 2.9918 H 1 LIG1 0.0660 43 H 4.1229 -5.3997 3.3963 H 1 LIG1 0.0660 44 H 4.0832 2.0599 5.2396 H 1 LIG1 0.0660 45 H 2.4042 1.6379 5.6607 H 1 LIG1 0.0660 46 H 2.7395 2.8287 4.4102 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1920 1.6791 1.3761 N.am 1 LIG1 -0.2708 2 C -0.4005 0.5434 2.2474 C.3 1 LIG1 0.1005 3 C 0.9975 1.2206 0.8603 C.2 1 LIG1 0.2402 4 CA 0.7846 -0.1372 1.5506 C.3 1 LIG1 0.1279 5 CA -1.2477 2.6123 1.0457 C.3 1 LIG1 0.1379 6 S -2.1614 0.2114 1.9119 S.3 1 LIG1 -0.1273 7 C -2.5147 1.7040 0.8952 C.3 1 LIG1 0.0417 8 C 2.9657 -1.1415 2.1591 C.2 1 LIG1 0.2518 9 N 1.8456 -0.4811 2.4885 N.am 1 LIG1 -0.2975 10 C 3.9466 -1.3502 3.2839 C.ar 1 LIG1 0.1197 11 C -0.9322 3.5874 -0.1046 C.2 1 LIG1 0.3269 12 O 1.8003 1.7049 0.0921 O.2 1 LIG1 -0.2734 13 O 3.1859 -1.5790 1.0295 O.2 1 LIG1 -0.2699 14 C 4.4573 -2.6535 3.5339 C.ar 1 LIG1 0.1357 15 C 4.3807 -0.2444 4.0684 C.ar 1 LIG1 0.1357 16 O -0.5510 3.0892 -1.3162 O.3 1 LIG1 -0.4793 17 OXT -1.0183 4.7998 0.0747 O.2 1 LIG1 -0.2489 18 C -3.7620 2.4239 1.4339 C.3 1 LIG1 -0.0484 19 C -2.7817 1.2127 -0.5430 C.3 1 LIG1 -0.0484 20 O 3.8833 1.0108 3.7699 O.3 1 LIG1 -0.4942 21 O 4.0027 -3.6968 2.7492 O.3 1 LIG1 -0.4942 22 H -0.2341 0.7835 3.2996 H 1 LIG1 0.0640 23 C 5.8129 -1.7518 5.3645 C.ar 1 LIG1 -0.0548 24 C 5.3135 -0.4650 5.1116 C.ar 1 LIG1 -0.0190 25 C 5.3921 -2.8382 4.5822 C.ar 1 LIG1 -0.0190 26 C 4.5177 -5.0004 2.9784 C.3 1 LIG1 0.0788 27 C 4.3162 2.1218 4.5414 C.3 1 LIG1 0.0788 28 HA 0.4761 -0.9501 0.8911 H 1 LIG1 0.0622 29 HA -1.3676 3.2224 1.9421 H 1 LIG1 0.0631 30 H 1.7495 -0.1569 3.4397 H 1 LIG1 0.1499 31 H -0.3671 3.7734 -1.9409 H 1 LIG1 0.2951 32 H -4.6419 1.7818 1.3843 H 1 LIG1 0.0244 33 H -3.6312 2.7194 2.4754 H 1 LIG1 0.0244 34 H -3.9770 3.3252 0.8589 H 1 LIG1 0.0244 35 H -3.6016 0.4941 -0.5643 H 1 LIG1 0.0244 36 H -3.0593 2.0304 -1.2085 H 1 LIG1 0.0244 37 H -1.9060 0.7169 -0.9635 H 1 LIG1 0.0244 38 H 6.5254 -1.9061 6.1615 H 1 LIG1 0.0620 39 H 5.6710 0.3406 5.7342 H 1 LIG1 0.0654 40 H 5.8031 -3.8090 4.8126 H 1 LIG1 0.0654 41 H 4.0676 -5.6932 2.2676 H 1 LIG1 0.0660 42 H 5.5980 -5.0347 2.8316 H 1 LIG1 0.0660 43 H 4.2753 -5.3548 3.9811 H 1 LIG1 0.0660 44 H 4.0474 2.0073 5.5923 H 1 LIG1 0.0660 45 H 5.3931 2.2724 4.4555 H 1 LIG1 0.0660 46 H 3.8280 3.0242 4.1739 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1196 1.8853 1.1428 N.am 1 LIG1 -0.2708 2 C -0.0728 0.4374 1.1932 C.3 1 LIG1 0.1005 3 C 0.4749 2.0748 2.3639 C.2 1 LIG1 0.2402 4 CA 0.4431 0.5611 2.6331 C.3 1 LIG1 0.1279 5 CA -1.0418 2.6391 0.3279 C.3 1 LIG1 0.1379 6 S -1.7923 0.0486 0.7206 S.3 1 LIG1 -0.1273 7 C -2.3450 1.7708 0.3860 C.3 1 LIG1 0.0417 8 C 2.4044 -0.1566 3.9642 C.2 1 LIG1 0.2518 9 N 1.7658 -0.0303 2.7914 N.am 1 LIG1 -0.2975 10 C 3.7817 -0.7642 3.8891 C.ar 1 LIG1 0.1197 11 C -0.4165 2.8491 -1.0608 C.2 1 LIG1 0.3269 12 O 0.7716 3.0778 2.9758 O.2 1 LIG1 -0.2734 13 O 1.9319 0.2246 5.0354 O.2 1 LIG1 -0.2699 14 C 4.8724 -0.1010 4.5156 C.ar 1 LIG1 0.1357 15 C 3.9823 -2.0053 3.2211 C.ar 1 LIG1 0.1357 16 O -0.0098 1.7574 -1.7718 O.3 1 LIG1 -0.4793 17 OXT -0.2806 3.9827 -1.5145 O.2 1 LIG1 -0.2489 18 C -3.2101 2.2352 1.5730 C.3 1 LIG1 -0.0484 19 C -3.2078 1.8128 -0.8931 C.3 1 LIG1 -0.0484 20 O 2.8892 -2.6319 2.6516 O.3 1 LIG1 -0.4942 21 O 4.6306 1.1053 5.1459 O.3 1 LIG1 -0.4942 22 H 0.6423 0.0108 0.4869 H 1 LIG1 0.0640 23 C 6.3638 -1.9034 3.7890 C.ar 1 LIG1 -0.0548 24 C 5.2853 -2.5598 3.1765 C.ar 1 LIG1 -0.0190 25 C 6.1615 -0.6853 4.4556 C.ar 1 LIG1 -0.0190 26 C 5.7095 1.7729 5.7841 C.3 1 LIG1 0.0788 27 C 3.0798 -3.8711 1.9841 C.3 1 LIG1 0.0788 28 HA -0.2926 0.2367 3.3710 H 1 LIG1 0.0622 29 HA -1.2127 3.6201 0.7741 H 1 LIG1 0.0631 30 H 2.2286 -0.3677 1.9601 H 1 LIG1 0.1499 31 H 0.3624 1.9963 -2.6065 H 1 LIG1 0.2951 32 H -4.0930 1.6061 1.6909 H 1 LIG1 0.0244 33 H -2.6569 2.1976 2.5120 H 1 LIG1 0.0244 34 H -3.5530 3.2611 1.4349 H 1 LIG1 0.0244 35 H -4.1325 1.2504 -0.7595 H 1 LIG1 0.0244 36 H -3.4816 2.8359 -1.1531 H 1 LIG1 0.0244 37 H -2.6965 1.3735 -1.7497 H 1 LIG1 0.0244 38 H 7.3518 -2.3381 3.7494 H 1 LIG1 0.0620 39 H 5.4878 -3.4970 2.6814 H 1 LIG1 0.0654 40 H 7.0197 -0.2165 4.9118 H 1 LIG1 0.0654 41 H 5.3428 2.6939 6.2369 H 1 LIG1 0.0660 42 H 6.1410 1.1645 6.5800 H 1 LIG1 0.0660 43 H 6.4887 2.0449 5.0709 H 1 LIG1 0.0660 44 H 3.4553 -4.6373 2.6637 H 1 LIG1 0.0660 45 H 2.1231 -4.2185 1.5943 H 1 LIG1 0.0660 46 H 3.7613 -3.7688 1.1386 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0727 1.9487 0.2995 N.am 1 LIG1 -0.2708 2 C 1.1523 2.6336 0.9819 C.3 1 LIG1 0.1005 3 C 0.8576 0.9157 -0.1642 C.2 1 LIG1 0.2402 4 CA 2.0877 1.5011 0.5407 C.3 1 LIG1 0.1279 5 CA -1.3120 2.1492 0.6772 C.3 1 LIG1 0.1379 6 S 0.4121 2.8424 2.6408 S.3 1 LIG1 -0.1273 7 C -1.2720 2.2245 2.2406 C.3 1 LIG1 0.0417 8 C 3.5495 -0.1696 1.6530 C.2 1 LIG1 0.2518 9 N 2.5325 0.7029 1.6751 N.am 1 LIG1 -0.2975 10 C 3.7896 -0.9119 2.9437 C.ar 1 LIG1 0.1197 11 C -2.3314 1.1890 0.0338 C.2 1 LIG1 0.3269 12 O 0.6031 -0.0887 -0.7928 O.2 1 LIG1 -0.2734 13 O 4.2264 -0.3920 0.6488 O.2 1 LIG1 -0.2699 14 C 3.9416 -2.3259 2.9192 C.ar 1 LIG1 0.1357 15 C 3.8865 -0.2003 4.1738 C.ar 1 LIG1 0.1357 16 O -2.2085 -0.1543 0.2368 O.3 1 LIG1 -0.4793 17 OXT -3.2405 1.6342 -0.6623 O.2 1 LIG1 -0.2489 18 C -2.3313 3.2082 2.7643 C.3 1 LIG1 -0.0484 19 C -1.4306 0.8637 2.9504 C.3 1 LIG1 -0.0484 20 O 3.7608 1.1766 4.1527 O.3 1 LIG1 -0.4942 21 O 3.8295 -2.9768 1.7047 O.3 1 LIG1 -0.4942 22 H 1.3958 3.5970 0.5310 H 1 LIG1 0.0640 23 C 4.2678 -2.3173 5.3473 C.ar 1 LIG1 -0.0548 24 C 4.1223 -0.9219 5.3699 C.ar 1 LIG1 -0.0190 25 C 4.1807 -3.0156 4.1333 C.ar 1 LIG1 -0.0190 26 C 3.9886 -4.3875 1.6658 C.3 1 LIG1 0.0788 27 C 3.7915 1.8884 5.3812 C.3 1 LIG1 0.0788 28 HA 2.8860 1.8492 -0.1167 H 1 LIG1 0.0622 29 HA -1.5549 3.1434 0.2993 H 1 LIG1 0.0631 30 H 2.0315 0.8249 2.5437 H 1 LIG1 0.1499 31 H -2.8747 -0.6461 -0.2176 H 1 LIG1 0.2951 32 H -2.2730 3.3121 3.8483 H 1 LIG1 0.0244 33 H -2.1991 4.2011 2.3332 H 1 LIG1 0.0244 34 H -3.3390 2.8723 2.5179 H 1 LIG1 0.0244 35 H -1.2597 0.9605 4.0231 H 1 LIG1 0.0244 36 H -2.4328 0.4534 2.8253 H 1 LIG1 0.0244 37 H -0.7160 0.1310 2.5735 H 1 LIG1 0.0244 38 H 4.4496 -2.8550 6.2662 H 1 LIG1 0.0620 39 H 4.2041 -0.4273 6.3255 H 1 LIG1 0.0654 40 H 4.2981 -4.0878 4.1644 H 1 LIG1 0.0654 41 H 3.8823 -4.7313 0.6370 H 1 LIG1 0.0660 42 H 4.9785 -4.6877 2.0119 H 1 LIG1 0.0660 43 H 3.2263 -4.8919 2.2611 H 1 LIG1 0.0660 44 H 3.6413 2.9495 5.1830 H 1 LIG1 0.0660 45 H 2.9943 1.5636 6.0513 H 1 LIG1 0.0660 46 H 4.7547 1.7802 5.8814 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0139 1.1130 -0.0687 N.am 1 LIG1 -0.2708 2 C -0.0637 -0.2248 0.4813 C.3 1 LIG1 0.1005 3 C 1.3835 1.1037 -0.2201 C.2 1 LIG1 0.2402 4 CA 1.4582 -0.3355 0.2958 C.3 1 LIG1 0.1279 5 CA -1.0331 2.0882 0.1580 C.3 1 LIG1 0.1379 6 S -0.9675 0.1284 2.0307 S.3 1 LIG1 -0.1273 7 C -1.4582 1.8599 1.6480 C.3 1 LIG1 0.0417 8 C 2.3410 -1.6108 2.2206 C.2 1 LIG1 0.2518 9 N 2.1903 -0.4588 1.5503 N.am 1 LIG1 -0.2975 10 C 3.2260 -1.5461 3.4389 C.ar 1 LIG1 0.1197 11 C -0.7156 3.5294 -0.2866 C.2 1 LIG1 0.3269 12 O 2.1780 1.9559 -0.5538 O.2 1 LIG1 -0.2734 13 O 1.8376 -2.6734 1.8546 O.2 1 LIG1 -0.2699 14 C 4.2821 -2.4880 3.5827 C.ar 1 LIG1 0.1357 15 C 2.9900 -0.5710 4.4487 C.ar 1 LIG1 0.1357 16 O 0.3552 4.1778 0.2553 O.3 1 LIG1 -0.4793 17 OXT -1.4193 4.0821 -1.1284 O.2 1 LIG1 -0.2489 18 C -0.7395 2.7672 2.6663 C.3 1 LIG1 -0.0484 19 C -2.9797 2.0197 1.8039 C.3 1 LIG1 -0.0484 20 O 1.9336 0.3063 4.2872 O.3 1 LIG1 -0.4942 21 O 4.4778 -3.4125 2.5735 O.3 1 LIG1 -0.4942 22 H -0.6237 -0.9137 -0.1529 H 1 LIG1 0.0640 23 C 4.8797 -1.4674 5.7272 C.ar 1 LIG1 -0.0548 24 C 3.8335 -0.5429 5.5871 C.ar 1 LIG1 -0.0190 25 C 5.1027 -2.4348 4.7359 C.ar 1 LIG1 -0.0190 26 C 5.5196 -4.3677 2.7120 C.3 1 LIG1 0.0788 27 C 1.6739 1.2544 5.3126 C.3 1 LIG1 0.0788 28 HA 1.7388 -1.0724 -0.4584 H 1 LIG1 0.0622 29 HA -1.8525 1.7530 -0.4796 H 1 LIG1 0.0631 30 H 2.6286 0.3733 1.9180 H 1 LIG1 0.1499 31 H 0.4641 5.0456 -0.1015 H 1 LIG1 0.2951 32 H -1.0117 2.4944 3.6858 H 1 LIG1 0.0244 33 H 0.3446 2.6810 2.5820 H 1 LIG1 0.0244 34 H -1.0079 3.8162 2.5399 H 1 LIG1 0.0244 35 H -3.2971 1.8110 2.8261 H 1 LIG1 0.0244 36 H -3.2976 3.0336 1.5589 H 1 LIG1 0.0244 37 H -3.5201 1.3360 1.1484 H 1 LIG1 0.0244 38 H 5.5133 -1.4357 6.6013 H 1 LIG1 0.0620 39 H 3.6983 0.1782 6.3783 H 1 LIG1 0.0654 40 H 5.9185 -3.1250 4.8858 H 1 LIG1 0.0654 41 H 5.5230 -5.0225 1.8407 H 1 LIG1 0.0660 42 H 6.4973 -3.8872 2.7656 H 1 LIG1 0.0660 43 H 5.3730 -4.9940 3.5930 H 1 LIG1 0.0660 44 H 0.8025 1.8489 5.0439 H 1 LIG1 0.0660 45 H 2.5113 1.9413 5.4418 H 1 LIG1 0.0660 46 H 1.4534 0.7658 6.2626 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0098 1.6005 0.8482 N.am 1 LIG1 -0.2708 2 C -0.3422 0.6324 1.8678 C.3 1 LIG1 0.1005 3 C 1.1281 0.9332 0.4191 C.2 1 LIG1 0.2402 4 CA 0.7948 -0.2530 1.3400 C.3 1 LIG1 0.1279 5 CA -0.9245 2.5208 0.2463 C.3 1 LIG1 0.1379 6 S -2.1141 0.4081 1.4914 S.3 1 LIG1 -0.1273 7 C -2.2397 1.6730 0.1618 C.3 1 LIG1 0.0417 8 C 2.8867 -1.2793 2.1819 C.2 1 LIG1 0.2518 9 N 1.8093 -0.4998 2.3567 N.am 1 LIG1 -0.2975 10 C 3.8288 -1.3509 3.3561 C.ar 1 LIG1 0.1197 11 C -0.9818 3.7967 1.1023 C.2 1 LIG1 0.3269 12 O 1.9467 1.1878 -0.4373 O.2 1 LIG1 -0.2734 13 O 3.0978 -1.9210 1.1525 O.2 1 LIG1 -0.2699 14 C 4.2459 -2.6205 3.8420 C.ar 1 LIG1 0.1357 15 C 4.3202 -0.1552 3.9522 C.ar 1 LIG1 0.1357 16 O -1.2823 3.6866 2.4290 O.3 1 LIG1 -0.4793 17 OXT -0.7524 4.8928 0.5972 O.2 1 LIG1 -0.2489 18 C -3.5434 2.4839 0.3214 C.3 1 LIG1 -0.0484 19 C -2.2836 0.9409 -1.1928 C.3 1 LIG1 -0.0484 20 O 3.9142 1.0580 3.4273 O.3 1 LIG1 -0.4942 21 O 3.7382 -3.7535 3.2344 O.3 1 LIG1 -0.4942 22 H -0.1936 1.0107 2.8812 H 1 LIG1 0.0640 23 C 5.6221 -1.5016 5.5320 C.ar 1 LIG1 -0.0548 24 C 5.2151 -0.2494 5.0464 C.ar 1 LIG1 -0.0190 25 C 5.1451 -2.6787 4.9352 C.ar 1 LIG1 -0.0190 26 C 4.1601 -5.0272 3.7000 C.3 1 LIG1 0.0788 27 C 4.4012 2.2567 4.0128 C.3 1 LIG1 0.0788 28 HA 0.4308 -1.1476 0.8322 H 1 LIG1 0.0622 29 HA -0.5801 2.7977 -0.7514 H 1 LIG1 0.0631 30 H 1.7176 -0.0089 3.2340 H 1 LIG1 0.1499 31 H -1.2876 4.5260 2.8623 H 1 LIG1 0.2951 32 H -4.4184 1.8492 0.1781 H 1 LIG1 0.0244 33 H -3.6361 2.9237 1.3143 H 1 LIG1 0.0244 34 H -3.6006 3.2904 -0.4105 H 1 LIG1 0.0244 35 H -3.1500 0.2821 -1.2602 H 1 LIG1 0.0244 36 H -2.3417 1.6467 -2.0221 H 1 LIG1 0.0244 37 H -1.3958 0.3266 -1.3462 H 1 LIG1 0.0244 38 H 6.3066 -1.5596 6.3655 H 1 LIG1 0.0620 39 H 5.6135 0.6280 5.5322 H 1 LIG1 0.0654 40 H 5.4854 -3.6186 5.3416 H 1 LIG1 0.0654 41 H 3.6789 -5.8033 3.1050 H 1 LIG1 0.0660 42 H 5.2384 -5.1539 3.5951 H 1 LIG1 0.0660 43 H 3.8745 -5.1867 4.7406 H 1 LIG1 0.0660 44 H 3.9803 3.1104 3.4818 H 1 LIG1 0.0660 45 H 5.4872 2.3255 3.9375 H 1 LIG1 0.0660 46 H 4.1028 2.3404 5.0586 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0852 1.5587 0.6665 N.am 1 LIG1 -0.2708 2 C -0.0102 0.1851 1.1097 C.3 1 LIG1 0.1005 3 C 0.8523 1.9768 1.7287 C.2 1 LIG1 0.2402 4 CA 0.6333 0.6261 2.4303 C.3 1 LIG1 0.1279 5 CA -0.7867 2.1132 -0.3469 C.3 1 LIG1 0.1379 6 S -1.7898 -0.1068 0.8428 S.3 1 LIG1 -0.1273 7 C -2.1771 1.4605 -0.0404 C.3 1 LIG1 0.0417 8 C 2.5799 0.0180 3.8354 C.2 1 LIG1 0.2518 9 N 1.8706 -0.0945 2.7026 N.am 1 LIG1 -0.2975 10 C 3.8493 -0.7929 3.8875 C.ar 1 LIG1 0.1197 11 C -0.7391 3.6462 -0.4935 C.2 1 LIG1 0.3269 12 O 1.3793 3.0354 1.9948 O.2 1 LIG1 -0.2734 13 O 2.2542 0.7551 4.7664 O.2 1 LIG1 -0.2699 14 C 5.0690 -0.1578 4.2499 C.ar 1 LIG1 0.1357 15 C 3.8212 -2.1877 3.6038 C.ar 1 LIG1 0.1357 16 O -0.9745 4.4287 0.5990 O.3 1 LIG1 -0.4793 17 OXT -0.4850 4.1529 -1.5834 O.2 1 LIG1 -0.2489 18 C -3.0803 2.2901 0.8959 C.3 1 LIG1 -0.0484 19 C -2.9298 1.1559 -1.3461 C.3 1 LIG1 -0.0484 20 O 2.6090 -2.7715 3.2852 O.3 1 LIG1 -0.4942 21 O 5.0485 1.1998 4.5093 O.3 1 LIG1 -0.4942 22 H 0.5988 -0.4949 0.5104 H 1 LIG1 0.0640 23 C 6.2327 -2.3016 4.0239 C.ar 1 LIG1 -0.0548 24 C 5.0272 -2.9281 3.6723 C.ar 1 LIG1 -0.0190 25 C 6.2558 -0.9286 4.3130 C.ar 1 LIG1 -0.0190 26 C 6.2581 1.8442 4.8817 C.3 1 LIG1 0.0788 27 C 2.5713 -4.1628 3.0020 C.3 1 LIG1 0.0788 28 HA -0.0769 0.6438 3.2588 H 1 LIG1 0.0622 29 HA -0.4146 1.7025 -1.2865 H 1 LIG1 0.0631 30 H 2.2124 -0.7212 1.9888 H 1 LIG1 0.1499 31 H -0.9040 5.3493 0.3997 H 1 LIG1 0.2951 32 H -3.9789 1.7342 1.1654 H 1 LIG1 0.0244 33 H -2.5662 2.5433 1.8238 H 1 LIG1 0.0244 34 H -3.4099 3.2181 0.4280 H 1 LIG1 0.0244 35 H -3.8766 0.6521 -1.1489 H 1 LIG1 0.0244 36 H -3.1501 2.0705 -1.8976 H 1 LIG1 0.0244 37 H -2.3449 0.5082 -1.9999 H 1 LIG1 0.0244 38 H 7.1446 -2.8781 4.0745 H 1 LIG1 0.0620 39 H 5.0571 -3.9867 3.4651 H 1 LIG1 0.0654 40 H 7.2051 -0.4896 4.5785 H 1 LIG1 0.0654 41 H 6.0605 2.9011 5.0595 H 1 LIG1 0.0660 42 H 6.6660 1.4265 5.8031 H 1 LIG1 0.0660 43 H 7.0057 1.7783 4.0901 H 1 LIG1 0.0660 44 H 2.8923 -4.7541 3.8605 H 1 LIG1 0.0660 45 H 1.5470 -4.4528 2.7683 H 1 LIG1 0.0660 46 H 3.1883 -4.4115 2.1376 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE METHICILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0518 1.4197 0.2077 N.am 1 LIG1 -0.2708 2 C 1.0231 2.1835 0.8145 C.3 1 LIG1 0.1005 3 C 0.7365 0.3512 -0.1417 C.2 1 LIG1 0.2402 4 CA 1.9747 1.0348 0.4539 C.3 1 LIG1 0.1279 5 CA -1.4352 1.5325 0.6084 C.3 1 LIG1 0.1379 6 S 0.3026 2.5132 2.4636 S.3 1 LIG1 -0.1273 7 C -1.3403 1.7483 2.1587 C.3 1 LIG1 0.0417 8 C 3.4915 -0.5139 1.6629 C.2 1 LIG1 0.2518 9 N 2.4820 0.3674 1.6450 N.am 1 LIG1 -0.2975 10 C 3.8016 -1.1111 3.0125 C.ar 1 LIG1 0.1197 11 C -2.0936 2.6604 -0.2029 C.2 1 LIG1 0.3269 12 O 0.4688 -0.7283 -0.6230 O.2 1 LIG1 -0.2734 13 O 4.1078 -0.8550 0.6530 O.2 1 LIG1 -0.2699 14 C 3.9389 -2.5212 3.1380 C.ar 1 LIG1 0.1357 15 C 3.9781 -0.2684 4.1472 C.ar 1 LIG1 0.1357 16 O -1.5410 3.9078 -0.1650 O.3 1 LIG1 -0.4793 17 OXT -3.0950 2.4354 -0.8778 O.2 1 LIG1 -0.2489 18 C -2.4562 2.6308 2.7573 C.3 1 LIG1 -0.0484 19 C -1.3696 0.3802 2.8670 C.3 1 LIG1 -0.0484 20 O 3.8636 1.0993 3.9788 O.3 1 LIG1 -0.4942 21 O 3.7484 -3.3013 2.0127 O.3 1 LIG1 -0.4942 22 H 1.2410 3.1105 0.2817 H 1 LIG1 0.0640 23 C 4.4095 -2.2471 5.5265 C.ar 1 LIG1 -0.0548 24 C 4.2783 -0.8558 5.4009 C.ar 1 LIG1 -0.0190 25 C 4.2437 -3.0749 4.4058 C.ar 1 LIG1 -0.0190 26 C 3.8903 -4.7101 2.1233 C.3 1 LIG1 0.0788 27 C 3.9803 1.9436 5.1147 C.3 1 LIG1 0.0788 28 HA 2.7392 1.3330 -0.2653 H 1 LIG1 0.0622 29 HA -1.9626 0.6042 0.3829 H 1 LIG1 0.0631 30 H 2.0327 0.5920 2.5213 H 1 LIG1 0.1499 31 H -2.0179 4.5235 -0.6996 H 1 LIG1 0.2951 32 H -2.3755 2.6798 3.8437 H 1 LIG1 0.0244 33 H -2.4091 3.6575 2.3944 H 1 LIG1 0.0244 34 H -3.4444 2.2352 2.5201 H 1 LIG1 0.0244 35 H -1.2357 0.4880 3.9438 H 1 LIG1 0.0244 36 H -2.3196 -0.1295 2.7030 H 1 LIG1 0.0244 37 H -0.5781 -0.2779 2.5071 H 1 LIG1 0.0244 38 H 4.6408 -2.6818 6.4878 H 1 LIG1 0.0620 39 H 4.4212 -0.2591 6.2886 H 1 LIG1 0.0654 40 H 4.3530 -4.1387 4.5500 H 1 LIG1 0.0654 41 H 3.7191 -5.1646 1.1476 H 1 LIG1 0.0660 42 H 4.8960 -4.9865 2.4426 H 1 LIG1 0.0660 43 H 3.1599 -5.1320 2.8149 H 1 LIG1 0.0660 44 H 3.8305 2.9785 4.8076 H 1 LIG1 0.0660 45 H 3.2234 1.7110 5.8650 H 1 LIG1 0.0660 46 H 4.9719 1.8740 5.5637 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 22 1 7 3 4 1 8 3 12 2 9 4 9 1 10 4 28 1 11 5 7 1 12 5 11 1 13 5 29 1 14 6 7 1 15 7 18 1 16 7 19 1 17 8 9 am 18 8 10 1 19 8 13 2 20 9 30 1 21 10 14 ar 22 10 15 ar 23 11 16 1 24 11 17 2 25 14 21 1 26 14 25 ar 27 15 20 1 28 15 24 ar 29 16 31 1 30 18 32 1 31 18 33 1 32 18 34 1 33 19 35 1 34 19 36 1 35 19 37 1 36 20 27 1 37 21 26 1 38 23 24 ar 39 23 25 ar 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.1848 1.6457 1.6034 N.am 1 LIG1 -0.2708 2 C 0.0098 2.2887 2.1202 C.3 1 LIG1 0.1005 3 C -1.3994 0.8694 2.7153 C.2 1 LIG1 0.2402 4 CA -0.1779 1.4759 3.4129 C.3 1 LIG1 0.1279 5 C 3.0511 -0.3553 4.1922 C.ar 1 LIG1 0.1060 6 CA -1.4330 1.4359 0.1955 C.3 1 LIG1 0.1379 7 S 1.1836 1.9343 0.7607 S.3 1 LIG1 -0.1273 8 C 2.0921 0.7945 4.1245 C.2 1 LIG1 0.2502 9 C -0.0076 1.1177 -0.3743 C.3 1 LIG1 0.0417 10 N 4.9756 -1.5159 4.1849 N.ar 1 LIG1 -0.0773 11 N 0.8815 0.4995 3.6327 N.am 1 LIG1 -0.2976 12 C 4.4578 -0.3136 3.9665 C.ar 1 LIG1 0.1257 13 O 3.9158 -2.3568 4.5574 O.2 1 LIG1 -0.3586 14 C 2.7634 -1.6379 4.5657 C.ar 1 LIG1 0.1469 15 C -2.1378 2.6789 -0.3719 C.2 1 LIG1 0.3269 16 O -2.1927 -0.0180 2.9425 O.2 1 LIG1 -0.2734 17 O 2.4357 1.9296 4.4509 O.2 1 LIG1 -0.2700 18 O -1.5412 3.8978 -0.2271 O.3 1 LIG1 -0.4793 19 C 5.3327 0.7836 3.5376 C.ar 1 LIG1 0.0044 20 OXT -3.2230 2.5720 -0.9376 O.2 1 LIG1 -0.2489 21 C 0.2395 -0.4020 -0.3137 C.3 1 LIG1 -0.0484 22 C 0.2295 1.5923 -1.8238 C.3 1 LIG1 -0.0484 23 C 1.5207 -2.3611 4.9691 C.3 1 LIG1 -0.0029 24 C 6.5806 0.9905 4.1671 C.ar 1 LIG1 -0.0524 25 C 4.9422 1.6444 2.4880 C.ar 1 LIG1 -0.0524 26 C 7.4210 2.0442 3.7577 C.ar 1 LIG1 -0.0611 27 C 5.7811 2.6987 2.0782 C.ar 1 LIG1 -0.0611 28 C 7.0211 2.8995 2.7135 C.ar 1 LIG1 -0.0617 29 H -0.1135 3.3628 2.2666 H 1 LIG1 0.0640 30 HA -0.4050 2.0981 4.2800 H 1 LIG1 0.0622 31 HA -2.0983 0.5815 0.0604 H 1 LIG1 0.0631 32 H 0.6888 -0.4544 3.3648 H 1 LIG1 0.1499 33 H -2.0570 4.5928 -0.6055 H 1 LIG1 0.2951 34 H 1.2496 -0.6527 -0.6391 H 1 LIG1 0.0244 35 H 0.1203 -0.7901 0.6982 H 1 LIG1 0.0244 36 H -0.4567 -0.9416 -0.9564 H 1 LIG1 0.0244 37 H 1.2093 1.2762 -2.1834 H 1 LIG1 0.0244 38 H -0.5172 1.1797 -2.5031 H 1 LIG1 0.0244 39 H 0.2005 2.6783 -1.9119 H 1 LIG1 0.0244 40 H 0.9432 -1.7722 5.6818 H 1 LIG1 0.0309 41 H 0.8904 -2.5585 4.1021 H 1 LIG1 0.0309 42 H 1.7577 -3.3163 5.4381 H 1 LIG1 0.0309 43 H 6.8964 0.3419 4.9713 H 1 LIG1 0.0624 44 H 3.9957 1.4976 1.9891 H 1 LIG1 0.0624 45 H 8.3724 2.1964 4.2459 H 1 LIG1 0.0618 46 H 5.4727 3.3523 1.2756 H 1 LIG1 0.0618 47 H 7.6650 3.7078 2.3996 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2526 1.1544 0.5756 N.am 1 LIG1 -0.2708 2 C 0.7224 1.7847 1.4379 C.3 1 LIG1 0.1005 3 C -0.4327 0.0537 1.3804 C.2 1 LIG1 0.2402 4 CA 0.3910 0.7179 2.4922 C.3 1 LIG1 0.1279 5 C 3.6408 -0.6061 3.9348 C.ar 1 LIG1 0.1060 6 CA -0.9307 1.8663 -0.4863 C.3 1 LIG1 0.1379 7 S 0.0924 3.4948 1.4254 S.3 1 LIG1 -0.1273 8 C 2.5150 0.3569 3.7053 C.2 1 LIG1 0.2502 9 C -1.1915 3.2852 0.1236 C.3 1 LIG1 0.0417 10 N 5.6967 -1.4013 4.3739 N.ar 1 LIG1 -0.0773 11 N 1.5512 -0.0735 2.8800 N.am 1 LIG1 -0.2976 12 C 5.0167 -0.2878 4.1313 C.ar 1 LIG1 0.1257 13 O 4.7753 -2.4590 4.3456 O.2 1 LIG1 -0.3586 14 C 3.5380 -1.9601 4.0907 C.ar 1 LIG1 0.1469 15 C -2.1313 1.1314 -1.1122 C.2 1 LIG1 0.3269 16 O -1.0766 -0.9647 1.2498 O.2 1 LIG1 -0.2734 17 O 2.5247 1.4778 4.2120 O.2 1 LIG1 -0.2700 18 O -3.1446 0.7015 -0.3060 O.3 1 LIG1 -0.4793 19 C 5.7269 0.9959 4.0847 C.ar 1 LIG1 0.0044 20 OXT -2.1676 0.9315 -2.3238 O.2 1 LIG1 -0.2489 21 C -1.0318 4.3724 -0.9519 C.3 1 LIG1 -0.0484 22 C -2.5610 3.4411 0.8171 C.3 1 LIG1 -0.0484 23 C 2.4117 -2.9401 4.0550 C.3 1 LIG1 -0.0029 24 C 6.6972 1.3104 5.0625 C.ar 1 LIG1 -0.0524 25 C 5.4546 1.9319 3.0623 C.ar 1 LIG1 -0.0524 26 C 7.3797 2.5420 5.0218 C.ar 1 LIG1 -0.0611 27 C 6.1357 3.1639 3.0209 C.ar 1 LIG1 -0.0611 28 C 7.0985 3.4698 4.0012 C.ar 1 LIG1 -0.0617 29 H 1.7371 1.7312 1.0375 H 1 LIG1 0.0640 30 HA -0.1946 1.1053 3.3274 H 1 LIG1 0.0622 31 HA -0.1835 1.9637 -1.2751 H 1 LIG1 0.0631 32 H 1.6281 -1.0005 2.4875 H 1 LIG1 0.1499 33 H -3.8193 0.2525 -0.7911 H 1 LIG1 0.2951 34 H -1.1582 5.3694 -0.5287 H 1 LIG1 0.0244 35 H -0.0432 4.3350 -1.4106 H 1 LIG1 0.0244 36 H -1.7696 4.2538 -1.7460 H 1 LIG1 0.0244 37 H -2.6365 4.4055 1.3205 H 1 LIG1 0.0244 38 H -3.3864 3.3887 0.1067 H 1 LIG1 0.0244 39 H -2.7152 2.6693 1.5722 H 1 LIG1 0.0244 40 H 1.5582 -2.5713 4.6240 H 1 LIG1 0.0309 41 H 2.0860 -3.1170 3.0300 H 1 LIG1 0.0309 42 H 2.7111 -3.8970 4.4832 H 1 LIG1 0.0309 43 H 6.9193 0.6073 5.8521 H 1 LIG1 0.0624 44 H 4.7217 1.7075 2.3014 H 1 LIG1 0.0624 45 H 8.1185 2.7747 5.7745 H 1 LIG1 0.0618 46 H 5.9197 3.8738 2.2361 H 1 LIG1 0.0618 47 H 7.6212 4.4145 3.9699 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2846 1.6328 0.7219 N.am 1 LIG1 -0.2708 2 C -0.1849 0.2122 0.9920 C.3 1 LIG1 0.1005 3 C 0.4375 2.0226 1.8204 C.2 1 LIG1 0.2402 4 CA 0.4836 0.5705 2.3260 C.3 1 LIG1 0.1279 5 C 4.0026 -0.4008 3.3582 C.ar 1 LIG1 0.1060 6 CA -1.3156 2.2340 -0.0895 C.3 1 LIG1 0.1379 7 S -1.9326 -0.2720 0.7868 S.3 1 LIG1 -0.1273 8 C 2.6211 0.1630 3.5008 C.2 1 LIG1 0.2502 9 C -2.5751 1.3667 0.2527 C.3 1 LIG1 0.0417 10 N 6.2158 -0.6853 3.6250 N.ar 1 LIG1 -0.0773 11 N 1.8347 0.0316 2.4234 N.am 1 LIG1 -0.2976 12 C 5.2067 0.1290 3.9080 C.ar 1 LIG1 0.1257 13 O 5.6846 -1.7581 2.8931 O.2 1 LIG1 -0.3586 14 C 4.3463 -1.5757 2.7508 C.ar 1 LIG1 0.1469 15 C -0.8554 2.2298 -1.5565 C.2 1 LIG1 0.3269 16 O 0.7719 3.1137 2.2281 O.2 1 LIG1 -0.2734 17 O 2.2768 0.7461 4.5277 O.2 1 LIG1 -0.2700 18 O -0.4940 1.0452 -2.1298 O.3 1 LIG1 -0.4793 19 C 5.4627 1.3619 4.6627 C.ar 1 LIG1 0.0044 20 OXT -0.8083 3.2787 -2.1943 O.2 1 LIG1 -0.2489 21 C -3.3179 2.0011 1.4438 C.3 1 LIG1 -0.0484 22 C -3.5754 1.1920 -0.9098 C.3 1 LIG1 -0.0484 23 C 3.5955 -2.6406 2.0213 C.3 1 LIG1 -0.0029 24 C 6.3147 1.3447 5.7898 C.ar 1 LIG1 -0.0524 25 C 4.8658 2.5815 4.2726 C.ar 1 LIG1 -0.0524 26 C 6.5614 2.5254 6.5174 C.ar 1 LIG1 -0.0611 27 C 5.1110 3.7624 4.9997 C.ar 1 LIG1 -0.0611 28 C 5.9588 3.7349 6.1230 C.ar 1 LIG1 -0.0617 29 H 0.4607 -0.3103 0.2833 H 1 LIG1 0.0640 30 HA -0.1542 0.3585 3.1857 H 1 LIG1 0.0622 31 HA -1.4679 3.2708 0.2146 H 1 LIG1 0.0631 32 H 2.2059 -0.4386 1.6113 H 1 LIG1 0.1499 33 H -0.2255 1.1539 -3.0290 H 1 LIG1 0.2951 34 H -4.1612 1.3858 1.7591 H 1 LIG1 0.0244 35 H -2.6630 2.1216 2.3074 H 1 LIG1 0.0244 36 H -3.7076 2.9867 1.1873 H 1 LIG1 0.0244 37 H -4.4607 0.6444 -0.5847 H 1 LIG1 0.0244 38 H -3.9098 2.1565 -1.2933 H 1 LIG1 0.0244 39 H -3.1481 0.6298 -1.7400 H 1 LIG1 0.0244 40 H 2.6787 -2.9009 2.5504 H 1 LIG1 0.0309 41 H 3.3266 -2.3061 1.0195 H 1 LIG1 0.0309 42 H 4.1948 -3.5463 1.9246 H 1 LIG1 0.0309 43 H 6.7805 0.4219 6.1038 H 1 LIG1 0.0624 44 H 4.2167 2.6181 3.4099 H 1 LIG1 0.0624 45 H 7.2126 2.5023 7.3788 H 1 LIG1 0.0618 46 H 4.6486 4.6895 4.6944 H 1 LIG1 0.0618 47 H 6.1472 4.6404 6.6809 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9774 1.2133 1.1887 N.am 1 LIG1 -0.2708 2 C -0.8291 -0.1847 1.5411 C.3 1 LIG1 0.1005 3 C -0.3787 1.6916 2.3334 C.2 1 LIG1 0.2402 4 CA -0.1113 0.2610 2.8211 C.3 1 LIG1 0.1279 5 C 3.5840 -0.2493 3.5093 C.ar 1 LIG1 0.1060 6 CA -1.1316 1.6365 -0.1888 C.3 1 LIG1 0.1379 7 S -0.0349 -0.8243 0.0234 S.3 1 LIG1 -0.1273 8 C 2.1572 0.1033 3.8054 C.2 1 LIG1 0.2502 9 C -0.1511 0.7095 -0.9824 C.3 1 LIG1 0.0417 10 N 5.8305 -0.2339 3.5723 N.ar 1 LIG1 -0.0773 11 N 1.3002 -0.1005 2.7968 N.am 1 LIG1 -0.2976 12 C 4.7503 0.4071 4.0007 C.ar 1 LIG1 0.1257 13 O 5.3853 -1.3156 2.7975 O.2 1 LIG1 -0.3586 14 C 4.0272 -1.3149 2.7771 C.ar 1 LIG1 0.1469 15 C -1.0417 3.1542 -0.4415 C.2 1 LIG1 0.3269 16 O -0.1023 2.8106 2.7084 O.2 1 LIG1 -0.2734 17 O 1.8328 0.5945 4.8854 O.2 1 LIG1 -0.2700 18 O 0.0960 3.8250 -0.1003 O.3 1 LIG1 -0.4793 19 C 4.9050 1.6096 4.8280 C.ar 1 LIG1 0.0044 20 OXT -1.9930 3.7518 -0.9387 O.2 1 LIG1 -0.2489 21 C -0.7174 0.3841 -2.3743 C.3 1 LIG1 -0.0484 22 C 1.2821 1.2643 -1.1208 C.3 1 LIG1 -0.0484 23 C 3.3650 -2.4160 2.0156 C.3 1 LIG1 -0.0029 24 C 5.8403 1.6321 5.8867 C.ar 1 LIG1 -0.0524 25 C 4.1264 2.7610 4.5753 C.ar 1 LIG1 -0.0524 26 C 5.9906 2.7843 6.6830 C.ar 1 LIG1 -0.0611 27 C 4.2752 3.9133 5.3712 C.ar 1 LIG1 -0.0611 28 C 5.2073 3.9254 6.4260 C.ar 1 LIG1 -0.0617 29 H -1.7840 -0.6785 1.7289 H 1 LIG1 0.0640 30 HA -0.6418 -0.0351 3.7274 H 1 LIG1 0.0622 31 HA -2.1511 1.3479 -0.4489 H 1 LIG1 0.0631 32 H 1.6550 -0.4869 1.9341 H 1 LIG1 0.1499 33 H 0.0332 4.7495 -0.2836 H 1 LIG1 0.2951 34 H -0.0697 -0.3082 -2.9130 H 1 LIG1 0.0244 35 H -1.7030 -0.0773 -2.3044 H 1 LIG1 0.0244 36 H -0.8164 1.2846 -2.9813 H 1 LIG1 0.0244 37 H 1.9482 0.5205 -1.5591 H 1 LIG1 0.0244 38 H 1.3185 2.1415 -1.7670 H 1 LIG1 0.0244 39 H 1.6987 1.5411 -0.1516 H 1 LIG1 0.0244 40 H 2.9612 -2.0449 1.0735 H 1 LIG1 0.0309 41 H 4.0709 -3.2150 1.7880 H 1 LIG1 0.0309 42 H 2.5450 -2.8471 2.5900 H 1 LIG1 0.0309 43 H 6.4450 0.7613 6.0949 H 1 LIG1 0.0624 44 H 3.4106 2.7665 3.7662 H 1 LIG1 0.0624 45 H 6.7067 2.7919 7.4915 H 1 LIG1 0.0618 46 H 3.6741 4.7881 5.1713 H 1 LIG1 0.0618 47 H 5.3218 4.8090 7.0366 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7265 2.4709 1.1773 N.am 1 LIG1 -0.2708 2 C 0.6455 2.8583 1.4394 C.3 1 LIG1 0.1005 3 C -1.0688 2.3289 2.5043 C.2 1 LIG1 0.2402 4 CA 0.3494 2.7075 2.9405 C.3 1 LIG1 0.1279 5 C 2.8903 0.3459 4.4753 C.ar 1 LIG1 0.1060 6 CA -1.1228 1.8940 -0.0919 C.3 1 LIG1 0.1379 7 S 1.5292 1.6672 0.3679 S.3 1 LIG1 -0.1273 8 C 2.3436 1.6341 3.9385 C.2 1 LIG1 0.2502 9 C 0.0606 0.9388 -0.4615 C.3 1 LIG1 0.0417 10 N 4.3378 -1.2967 4.9823 N.ar 1 LIG1 -0.0773 11 N 1.0610 1.5933 3.5540 N.am 1 LIG1 -0.2976 12 C 4.2100 -0.1642 4.3024 C.ar 1 LIG1 0.1257 13 O 3.1059 -1.5397 5.6088 O.2 1 LIG1 -0.3586 14 C 2.2471 -0.5338 5.2996 C.ar 1 LIG1 0.1469 15 C -2.5515 1.3196 -0.1550 C.2 1 LIG1 0.3269 16 O -2.0793 1.9491 3.0550 O.2 1 LIG1 -0.2734 17 O 3.0587 2.6277 3.8179 O.2 1 LIG1 -0.2700 18 O -2.9086 0.3137 0.6944 O.3 1 LIG1 -0.4793 19 C 5.3433 0.3410 3.5191 C.ar 1 LIG1 0.0044 20 OXT -3.3612 1.7733 -0.9597 O.2 1 LIG1 -0.2489 21 C -0.0881 -0.5009 0.0730 C.3 1 LIG1 -0.0484 22 C 0.2783 0.9065 -1.9832 C.3 1 LIG1 -0.0484 23 C 0.8829 -0.6030 5.9029 C.3 1 LIG1 -0.0029 24 C 6.6454 0.3455 4.0673 C.ar 1 LIG1 -0.0524 25 C 5.1493 0.8251 2.2065 C.ar 1 LIG1 -0.0524 26 C 7.7343 0.8315 3.3174 C.ar 1 LIG1 -0.0611 27 C 6.2369 1.3120 1.4559 C.ar 1 LIG1 -0.0611 28 C 7.5303 1.3159 2.0115 C.ar 1 LIG1 -0.0617 29 H 0.8593 3.8871 1.1455 H 1 LIG1 0.0640 30 HA 0.4269 3.6481 3.4879 H 1 LIG1 0.0622 31 HA -1.1056 2.7338 -0.7881 H 1 LIG1 0.0631 32 H 0.5515 0.7288 3.6637 H 1 LIG1 0.1499 33 H -3.8088 0.0524 0.5781 H 1 LIG1 0.2951 34 H 0.8223 -1.0765 -0.0972 H 1 LIG1 0.0244 35 H -0.2812 -0.5103 1.1463 H 1 LIG1 0.0244 36 H -0.8987 -1.0371 -0.4209 H 1 LIG1 0.0244 37 H 1.1383 0.2899 -2.2467 H 1 LIG1 0.0244 38 H -0.5917 0.4983 -2.4986 H 1 LIG1 0.0244 39 H 0.4588 1.9060 -2.3801 H 1 LIG1 0.0244 40 H 0.1440 -0.8892 5.1545 H 1 LIG1 0.0309 41 H 0.8474 -1.3360 6.7092 H 1 LIG1 0.0309 42 H 0.5916 0.3631 6.3155 H 1 LIG1 0.0309 43 H 6.8132 -0.0214 5.0696 H 1 LIG1 0.0624 44 H 4.1628 0.8224 1.7670 H 1 LIG1 0.0624 45 H 8.7261 0.8332 3.7451 H 1 LIG1 0.0618 46 H 6.0779 1.6813 0.4534 H 1 LIG1 0.0618 47 H 8.3649 1.6891 1.4363 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4799 1.0803 0.6991 N.am 1 LIG1 -0.2708 2 C 0.3184 1.6335 1.7744 C.3 1 LIG1 0.1005 3 C -0.4474 -0.2084 1.1667 C.2 1 LIG1 0.2402 4 CA 0.2538 0.2552 2.4510 C.3 1 LIG1 0.1279 5 C 3.7571 -0.7120 3.5400 C.ar 1 LIG1 0.1060 6 CA -1.3858 1.8511 -0.1179 C.3 1 LIG1 0.1379 7 S -0.7078 3.0747 2.2214 S.3 1 LIG1 -0.1273 8 C 2.4447 0.0120 3.5709 C.2 1 LIG1 0.2502 9 C -1.9741 2.8867 0.9006 C.3 1 LIG1 0.0417 10 N 5.9496 -1.1416 3.7849 N.ar 1 LIG1 -0.0773 11 N 1.5673 -0.3507 2.6253 N.am 1 LIG1 -0.2976 12 C 5.0399 -0.1782 3.8603 C.ar 1 LIG1 0.1257 13 O 5.2740 -2.3163 3.4213 O.2 1 LIG1 -0.3586 14 C 3.9505 -2.0414 3.2887 C.ar 1 LIG1 0.1469 15 C -0.6063 2.4268 -1.3116 C.2 1 LIG1 0.3269 16 O -0.9106 -1.2421 0.7365 O.2 1 LIG1 -0.2734 17 O 2.2328 0.9082 4.3864 O.2 1 LIG1 -0.2700 18 O 0.5024 3.1851 -1.0700 O.3 1 LIG1 -0.4793 19 C 5.4583 1.1840 4.2120 C.ar 1 LIG1 0.0044 20 OXT -0.9749 2.1980 -2.4609 O.2 1 LIG1 -0.2489 21 C -2.3197 4.2641 0.2959 C.3 1 LIG1 -0.0484 22 C -3.2479 2.3010 1.5387 C.3 1 LIG1 -0.0484 23 C 3.0580 -3.1852 2.9348 C.3 1 LIG1 -0.0029 24 C 6.3753 1.3993 5.2652 C.ar 1 LIG1 -0.0524 25 C 4.9550 2.2969 3.5022 C.ar 1 LIG1 -0.0524 26 C 6.7779 2.7052 5.6065 C.ar 1 LIG1 -0.0611 27 C 5.3561 3.6032 3.8430 C.ar 1 LIG1 -0.0611 28 C 6.2677 3.8081 4.8959 C.ar 1 LIG1 -0.0617 29 H 1.3156 1.9376 1.4498 H 1 LIG1 0.0640 30 HA -0.3726 0.2448 3.3444 H 1 LIG1 0.0622 31 HA -2.1735 1.2045 -0.5079 H 1 LIG1 0.0631 32 H 1.8269 -1.0813 1.9788 H 1 LIG1 0.1499 33 H 0.9080 3.4854 -1.8685 H 1 LIG1 0.2951 34 H -2.7922 4.9091 1.0373 H 1 LIG1 0.0244 35 H -1.4345 4.7924 -0.0583 H 1 LIG1 0.0244 36 H -3.0112 4.1671 -0.5418 H 1 LIG1 0.0244 37 H -3.6470 2.9630 2.3080 H 1 LIG1 0.0244 38 H -4.0307 2.1523 0.7943 H 1 LIG1 0.0244 39 H -3.0544 1.3364 2.0089 H 1 LIG1 0.0244 40 H 2.1655 -3.1892 3.5609 H 1 LIG1 0.0309 41 H 2.7423 -3.1210 1.8936 H 1 LIG1 0.0309 42 H 3.5686 -4.1384 3.0739 H 1 LIG1 0.0309 43 H 6.7714 0.5607 5.8194 H 1 LIG1 0.0624 44 H 4.2586 2.1532 2.6891 H 1 LIG1 0.0624 45 H 7.4777 2.8604 6.4144 H 1 LIG1 0.0618 46 H 4.9646 4.4480 3.2955 H 1 LIG1 0.0618 47 H 6.5757 4.8097 5.1576 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0962 1.2553 0.3600 N.am 1 LIG1 -0.2708 2 C -0.1046 -0.1013 0.8656 C.3 1 LIG1 0.1005 3 C 0.5974 1.7804 1.4262 C.2 1 LIG1 0.2402 4 CA 0.5322 0.4293 2.1562 C.3 1 LIG1 0.1279 5 C 3.9397 -0.5567 3.5014 C.ar 1 LIG1 0.1060 6 CA -1.0535 1.7150 -0.6236 C.3 1 LIG1 0.1379 7 S -1.8750 -0.5009 0.6604 S.3 1 LIG1 -0.1273 8 C 2.5914 0.0980 3.4847 C.2 1 LIG1 0.2502 9 C -2.3955 1.0768 -0.1295 C.3 1 LIG1 0.0417 10 N 6.1187 -0.9157 3.9178 N.ar 1 LIG1 -0.0773 11 N 1.8419 -0.1613 2.4043 N.am 1 LIG1 -0.2976 12 C 5.1519 -0.0120 4.0178 C.ar 1 LIG1 0.1257 13 O 5.5509 -2.0620 3.3412 O.2 1 LIG1 -0.3586 14 C 4.2332 -1.8316 3.1065 C.ar 1 LIG1 0.1469 15 C -0.9984 3.2247 -0.9333 C.2 1 LIG1 0.3269 16 O 0.9807 2.9014 1.6823 O.2 1 LIG1 -0.2734 17 O 2.2436 0.8567 4.3883 O.2 1 LIG1 -0.2700 18 O 0.2109 3.7455 -1.2876 O.3 1 LIG1 -0.4793 19 C 5.4542 1.3109 4.5779 C.ar 1 LIG1 0.0044 20 OXT -1.9974 3.9390 -0.9166 O.2 1 LIG1 -0.2489 21 C -3.1355 1.8894 0.9570 C.3 1 LIG1 -0.0484 22 C -3.3400 0.7889 -1.3080 C.3 1 LIG1 -0.0484 23 C 3.4468 -2.9577 2.5205 C.3 1 LIG1 -0.0029 24 C 6.2593 1.4297 5.7331 C.ar 1 LIG1 -0.0524 25 C 4.9495 2.4821 3.9703 C.ar 1 LIG1 -0.0524 26 C 6.5502 2.6972 6.2744 C.ar 1 LIG1 -0.0611 27 C 5.2389 3.7500 4.5110 C.ar 1 LIG1 -0.0611 28 C 6.0393 3.8581 5.6639 C.ar 1 LIG1 -0.0617 29 H 0.5287 -0.7748 0.2848 H 1 LIG1 0.0640 30 HA -0.1509 0.3947 3.0064 H 1 LIG1 0.0622 31 HA -0.7665 1.2189 -1.5514 H 1 LIG1 0.0631 32 H 2.2152 -0.7757 1.6960 H 1 LIG1 0.1499 33 H 0.1606 4.6715 -1.4669 H 1 LIG1 0.2951 34 H -3.9232 1.2920 1.4172 H 1 LIG1 0.0244 35 H -2.4610 2.2043 1.7536 H 1 LIG1 0.0244 36 H -3.6208 2.7786 0.5576 H 1 LIG1 0.0244 37 H -4.2436 0.2784 -0.9737 H 1 LIG1 0.0244 38 H -3.6460 1.7101 -1.8047 H 1 LIG1 0.0244 39 H -2.8618 0.1539 -2.0544 H 1 LIG1 0.0244 40 H 3.2397 -2.7762 1.4660 H 1 LIG1 0.0309 41 H 3.9914 -3.8989 2.5999 H 1 LIG1 0.0309 42 H 2.4950 -3.0772 3.0383 H 1 LIG1 0.0309 43 H 6.6546 0.5456 6.2121 H 1 LIG1 0.0624 44 H 4.3378 2.4142 3.0826 H 1 LIG1 0.0624 45 H 7.1648 2.7781 7.1588 H 1 LIG1 0.0618 46 H 4.8468 4.6394 4.0401 H 1 LIG1 0.0618 47 H 6.2615 4.8302 6.0789 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE OXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7592 1.8245 1.3315 N.am 1 LIG1 -0.2708 2 C -0.7839 0.4160 1.6819 C.3 1 LIG1 0.1005 3 C -0.0193 2.2111 2.4213 C.2 1 LIG1 0.2402 4 CA 0.0410 0.7631 2.9287 C.3 1 LIG1 0.1279 5 C 3.6333 -0.3119 3.5035 C.ar 1 LIG1 0.1060 6 CA -0.8357 2.3098 -0.0272 C.3 1 LIG1 0.1379 7 S -0.1430 -0.3200 0.1344 S.3 1 LIG1 -0.1273 8 C 2.2906 0.2642 3.8399 C.2 1 LIG1 0.2502 9 C -0.0253 1.2372 -0.8342 C.3 1 LIG1 0.0417 10 N 5.8549 -0.6513 3.4947 N.ar 1 LIG1 -0.0773 11 N 1.3774 0.1861 2.8635 N.am 1 LIG1 -0.2976 12 C 4.9044 0.1562 3.9482 C.ar 1 LIG1 0.1257 13 O 5.2188 -1.6561 2.7500 O.2 1 LIG1 -0.3586 14 C 3.8779 -1.4410 2.7730 C.ar 1 LIG1 0.1469 15 C -2.3154 2.4818 -0.4075 C.2 1 LIG1 0.3269 16 O 0.4664 3.2768 2.7331 O.2 1 LIG1 -0.2734 17 O 2.0850 0.8127 4.9215 O.2 1 LIG1 -0.2700 18 O -3.1528 1.4099 -0.2956 O.3 1 LIG1 -0.4793 19 C 5.2747 1.3262 4.7532 C.ar 1 LIG1 0.0044 20 OXT -2.7330 3.5694 -0.7972 O.2 1 LIG1 -0.2489 21 C -0.5216 1.0039 -2.2770 C.3 1 LIG1 -0.0484 22 C 1.4572 1.6538 -0.8912 C.3 1 LIG1 -0.0484 23 C 3.0252 -2.4308 2.0491 C.3 1 LIG1 -0.0029 24 C 6.2365 1.2095 5.7817 C.ar 1 LIG1 -0.0524 25 C 4.6802 2.5842 4.5089 C.ar 1 LIG1 -0.0524 26 C 6.5937 2.3304 6.5564 C.ar 1 LIG1 -0.0611 27 C 5.0359 3.7055 5.2834 C.ar 1 LIG1 -0.0611 28 C 5.9927 3.5789 6.3081 C.ar 1 LIG1 -0.0617 29 H -1.7862 0.0514 1.9123 H 1 LIG1 0.0640 30 HA -0.4957 0.5669 3.8582 H 1 LIG1 0.0622 31 HA -0.3545 3.2866 -0.0989 H 1 LIG1 0.0631 32 H 1.6368 -0.2618 1.9966 H 1 LIG1 0.1499 33 H -4.0376 1.6229 -0.5491 H 1 LIG1 0.2951 34 H 0.1270 0.3046 -2.8055 H 1 LIG1 0.0244 35 H -1.5253 0.5797 -2.3042 H 1 LIG1 0.0244 36 H -0.5339 1.9336 -2.8470 H 1 LIG1 0.0244 37 H 2.0637 0.8951 -1.3869 H 1 LIG1 0.0244 38 H 1.5845 2.5871 -1.4405 H 1 LIG1 0.0244 39 H 1.8742 1.8005 0.1055 H 1 LIG1 0.0244 40 H 2.6499 -2.0080 1.1171 H 1 LIG1 0.0309 41 H 3.5895 -3.3317 1.8072 H 1 LIG1 0.0309 42 H 2.1697 -2.7246 2.6573 H 1 LIG1 0.0309 43 H 6.7023 0.2557 5.9830 H 1 LIG1 0.0624 44 H 3.9478 2.6960 3.7228 H 1 LIG1 0.0624 45 H 7.3284 2.2315 7.3419 H 1 LIG1 0.0618 46 H 4.5745 4.6627 5.0902 H 1 LIG1 0.0618 47 H 6.2659 4.4386 6.9023 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 6 1 4 2 7 1 5 2 29 1 6 2 4 1 7 3 4 1 8 3 16 2 9 4 11 1 10 4 30 1 11 5 8 1 12 5 12 ar 13 5 14 ar 14 6 9 1 15 6 15 1 16 6 31 1 17 7 9 1 18 8 11 am 19 8 17 2 20 9 21 1 21 9 22 1 22 10 12 ar 23 10 13 ar 24 11 32 1 25 12 19 1 26 13 14 ar 27 14 23 1 28 15 18 1 29 15 20 2 30 18 33 1 31 19 24 ar 32 19 25 ar 33 21 34 1 34 21 35 1 35 21 36 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 40 1 40 23 41 1 41 23 42 1 42 24 26 ar 43 24 43 1 44 25 27 ar 45 25 44 1 46 26 28 ar 47 26 45 1 48 27 28 ar 49 27 46 1 50 28 47 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.7095 1.9475 0.6483 N.am 1 LIG1 -0.2708 2 C 1.0180 0.8239 -0.2173 C.3 1 LIG1 0.1005 3 C 1.9771 2.4732 0.6271 C.2 1 LIG1 0.2402 4 CA 2.4587 1.3479 -0.3025 C.3 1 LIG1 0.1277 5 CA -0.3238 1.9179 1.6573 C.3 1 LIG1 0.1379 6 S 0.4336 -0.5625 0.8248 S.3 1 LIG1 -0.1273 7 C -0.2508 0.4484 2.1984 C.3 1 LIG1 0.0417 8 N 3.3952 0.4284 0.3310 N.am 1 LIG1 -0.3015 9 C -1.6530 2.3484 1.0155 C.2 1 LIG1 0.3269 10 C 4.7112 0.6420 0.4725 C.2 1 LIG1 0.2180 11 O 2.4779 3.3992 1.2275 O.2 1 LIG1 -0.2734 12 O -2.1092 1.6658 -0.0748 O.3 1 LIG1 -0.4793 13 OXT -2.2854 3.2958 1.4754 O.2 1 LIG1 -0.2489 14 O 5.2871 1.6244 0.0073 O.2 1 LIG1 -0.2754 15 C 5.5003 -0.4108 1.2564 C.3 1 LIG1 0.0491 16 C 0.7392 0.3867 3.3771 C.3 1 LIG1 -0.0484 17 C -1.6010 -0.1353 2.6659 C.3 1 LIG1 -0.0484 18 C 4.8206 -0.7445 2.5764 C.ar 1 LIG1 -0.0386 19 H 0.4859 0.8601 -1.1692 H 1 LIG1 0.0640 20 C 4.0662 -1.9304 2.7081 C.ar 1 LIG1 -0.0581 21 C 4.9350 0.1342 3.6751 C.ar 1 LIG1 -0.0581 22 C 3.4308 -2.2335 3.9278 C.ar 1 LIG1 -0.0615 23 C 4.2983 -0.1692 4.8941 C.ar 1 LIG1 -0.0615 24 C 3.5469 -1.3534 5.0210 C.ar 1 LIG1 -0.0617 25 HA 2.7384 1.6574 -1.3105 H 1 LIG1 0.0622 26 HA -0.0873 2.6296 2.4501 H 1 LIG1 0.0631 27 H 3.0013 -0.4025 0.7491 H 1 LIG1 0.1495 28 H -2.9284 2.0122 -0.3930 H 1 LIG1 0.2951 29 H 5.6039 -1.3086 0.6460 H 1 LIG1 0.0407 30 H 6.5089 -0.0445 1.4528 H 1 LIG1 0.0407 31 H 0.8554 -0.6340 3.7421 H 1 LIG1 0.0244 32 H 1.7299 0.7428 3.0927 H 1 LIG1 0.0244 33 H 0.3985 0.9974 4.2136 H 1 LIG1 0.0244 34 H -1.4695 -1.1282 3.0970 H 1 LIG1 0.0244 35 H -2.0620 0.4940 3.4280 H 1 LIG1 0.0244 36 H -2.3100 -0.2431 1.8451 H 1 LIG1 0.0244 37 H 3.9691 -2.6095 1.8737 H 1 LIG1 0.0620 38 H 5.5076 1.0458 3.5830 H 1 LIG1 0.0620 39 H 2.8524 -3.1405 4.0242 H 1 LIG1 0.0618 40 H 4.3858 0.5071 5.7316 H 1 LIG1 0.0618 41 H 3.0578 -1.5854 5.9556 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6283 1.3081 1.6194 N.am 1 LIG1 -0.2708 2 C 1.1002 0.0093 1.1928 C.3 1 LIG1 0.1005 3 C 1.6623 2.0081 1.0431 C.2 1 LIG1 0.2402 4 CA 2.1378 0.7374 0.3248 C.3 1 LIG1 0.1277 5 CA -0.7178 1.5287 2.1026 C.3 1 LIG1 0.1379 6 S -0.4640 -0.7109 0.5954 S.3 1 LIG1 -0.1273 7 C -1.5977 0.6129 1.1860 C.3 1 LIG1 0.0417 8 N 3.5088 0.3797 0.6646 N.am 1 LIG1 -0.3015 9 C -1.1359 3.0050 2.2417 C.2 1 LIG1 0.3269 10 C 4.0987 -0.7730 0.3169 C.2 1 LIG1 0.2180 11 O 1.9687 3.1807 1.0549 O.2 1 LIG1 -0.2734 12 O -1.0365 3.8313 1.1605 O.3 1 LIG1 -0.4793 13 OXT -1.5475 3.4298 3.3184 O.2 1 LIG1 -0.2489 14 O 3.5397 -1.6400 -0.3536 O.2 1 LIG1 -0.2754 15 C 5.5360 -0.9825 0.7974 C.3 1 LIG1 0.0491 16 C -2.7532 -0.0048 1.9905 C.3 1 LIG1 -0.0484 17 C -2.1582 1.3143 -0.0690 C.3 1 LIG1 -0.0484 18 C 5.5895 -1.0817 2.3133 C.ar 1 LIG1 -0.0386 19 H 1.5213 -0.5766 2.0126 H 1 LIG1 0.0640 20 C 5.2521 -2.2920 2.9565 C.ar 1 LIG1 -0.0581 21 C 5.9763 0.0343 3.0864 C.ar 1 LIG1 -0.0581 22 C 5.2966 -2.3840 4.3612 C.ar 1 LIG1 -0.0615 23 C 6.0203 -0.0586 4.4911 C.ar 1 LIG1 -0.0615 24 C 5.6802 -1.2673 5.1288 C.ar 1 LIG1 -0.0617 25 HA 1.9092 0.7005 -0.7415 H 1 LIG1 0.0622 26 HA -0.7217 1.1110 3.1104 H 1 LIG1 0.0631 27 H 4.0336 1.0418 1.2179 H 1 LIG1 0.1495 28 H -1.3044 4.7144 1.3617 H 1 LIG1 0.2951 29 H 5.9434 -1.8945 0.3588 H 1 LIG1 0.0407 30 H 6.1606 -0.1593 0.4484 H 1 LIG1 0.0407 31 H -3.3424 -0.6871 1.3769 H 1 LIG1 0.0244 32 H -2.3833 -0.5712 2.8458 H 1 LIG1 0.0244 33 H -3.4264 0.7647 2.3696 H 1 LIG1 0.0244 34 H -2.6608 0.6012 -0.7232 H 1 LIG1 0.0244 35 H -2.8896 2.0818 0.1850 H 1 LIG1 0.0244 36 H -1.3641 1.7832 -0.6512 H 1 LIG1 0.0244 37 H 4.9548 -3.1514 2.3732 H 1 LIG1 0.0620 38 H 6.2381 0.9655 2.6055 H 1 LIG1 0.0620 39 H 5.0359 -3.3113 4.8499 H 1 LIG1 0.0618 40 H 6.3152 0.7976 5.0797 H 1 LIG1 0.0618 41 H 5.7141 -1.3381 6.2060 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5279 1.6447 1.1103 N.am 1 LIG1 -0.2708 2 C 0.2611 0.2182 1.0731 C.3 1 LIG1 0.1005 3 C 1.5139 1.5713 2.0623 C.2 1 LIG1 0.2402 4 CA 1.2453 0.0657 2.2454 C.3 1 LIG1 0.1277 5 CA -0.4126 2.6544 0.6903 C.3 1 LIG1 0.1379 6 S -1.5579 0.2384 1.2240 S.3 1 LIG1 -0.1273 7 C -1.7863 2.0627 1.1576 C.3 1 LIG1 0.0417 8 N 2.3843 -0.8266 1.9856 N.am 1 LIG1 -0.3015 9 C -0.2407 2.8893 -0.8194 C.2 1 LIG1 0.3269 10 C 3.2494 -0.8297 0.9532 C.2 1 LIG1 0.2180 11 O 2.2026 2.4186 2.5881 O.2 1 LIG1 -0.2734 12 O -0.3483 1.8258 -1.6678 O.3 1 LIG1 -0.4793 13 OXT -0.0031 4.0158 -1.2482 O.2 1 LIG1 -0.2489 14 O 3.1919 -0.0511 0.0022 O.2 1 LIG1 -0.2754 15 C 4.3558 -1.8855 0.9993 C.3 1 LIG1 0.0491 16 C -2.0916 2.5589 2.5836 C.3 1 LIG1 -0.0484 17 C -2.9845 2.4153 0.2507 C.3 1 LIG1 -0.0484 18 C 5.3247 -1.6063 2.1368 C.ar 1 LIG1 -0.0386 19 H 0.5698 -0.2507 0.1378 H 1 LIG1 0.0640 20 C 6.3120 -0.6072 1.9976 C.ar 1 LIG1 -0.0581 21 C 5.2454 -2.3454 3.3368 C.ar 1 LIG1 -0.0581 22 C 7.2090 -0.3457 3.0515 C.ar 1 LIG1 -0.0615 23 C 6.1431 -2.0834 4.3902 C.ar 1 LIG1 -0.0615 24 C 7.1245 -1.0834 4.2481 C.ar 1 LIG1 -0.0617 25 HA 0.7277 -0.1744 3.1746 H 1 LIG1 0.0622 26 HA -0.2020 3.5931 1.2053 H 1 LIG1 0.0631 27 H 2.5527 -1.5190 2.7007 H 1 LIG1 0.1495 28 H -0.2160 2.0756 -2.5691 H 1 LIG1 0.2951 29 H 3.9112 -2.8751 1.1125 H 1 LIG1 0.0407 30 H 4.8999 -1.8924 0.0538 H 1 LIG1 0.0407 31 H -3.0060 2.1100 2.9729 H 1 LIG1 0.0244 32 H -1.2870 2.3098 3.2761 H 1 LIG1 0.0244 33 H -2.2210 3.6415 2.6063 H 1 LIG1 0.0244 34 H -3.9173 2.0381 0.6711 H 1 LIG1 0.0244 35 H -3.0902 3.4946 0.1354 H 1 LIG1 0.0244 36 H -2.8911 1.9785 -0.7435 H 1 LIG1 0.0244 37 H 6.3805 -0.0364 1.0827 H 1 LIG1 0.0620 38 H 4.4958 -3.1141 3.4547 H 1 LIG1 0.0620 39 H 7.9616 0.4212 2.9419 H 1 LIG1 0.0618 40 H 6.0789 -2.6498 5.3076 H 1 LIG1 0.0618 41 H 7.8124 -0.8827 5.0562 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0270 1.7675 1.8587 N.am 1 LIG1 -0.2708 2 C -0.4699 0.6221 2.5945 C.3 1 LIG1 0.1005 3 C 0.8983 2.1766 2.8435 C.2 1 LIG1 0.2402 4 CA 0.5085 0.9777 3.7218 C.3 1 LIG1 0.1277 5 CA -0.0544 1.8374 0.4134 C.3 1 LIG1 0.1379 6 S -0.2460 -0.6930 1.3436 S.3 1 LIG1 -0.1273 7 C 0.2704 0.3799 -0.0561 C.3 1 LIG1 0.0417 8 N 1.5626 -0.0213 3.8439 N.am 1 LIG1 -0.3015 9 C 0.7241 2.9906 -0.2496 C.2 1 LIG1 0.3269 10 C 2.6012 0.0513 4.6887 C.2 1 LIG1 0.2180 11 O 1.7062 3.0784 2.8992 O.2 1 LIG1 -0.2734 12 O 2.0735 3.0796 -0.0705 O.3 1 LIG1 -0.4793 13 OXT 0.1281 3.8252 -0.9261 O.2 1 LIG1 -0.2489 14 O 2.7286 0.9463 5.5230 O.2 1 LIG1 -0.2754 15 C 3.6594 -1.0501 4.5765 C.3 1 LIG1 0.0491 16 C -0.5339 0.0232 -1.3170 C.3 1 LIG1 -0.0484 17 C 1.7685 0.1059 -0.3013 C.3 1 LIG1 -0.0484 18 C 4.0944 -1.2557 3.1326 C.ar 1 LIG1 -0.0386 19 H -1.5178 0.7242 2.8815 H 1 LIG1 0.0640 20 C 4.9722 -0.3367 2.5183 C.ar 1 LIG1 -0.0581 21 C 3.6169 -2.3617 2.3967 C.ar 1 LIG1 -0.0581 22 C 5.3667 -0.5205 1.1789 C.ar 1 LIG1 -0.0615 23 C 4.0134 -2.5457 1.0578 C.ar 1 LIG1 -0.0615 24 C 4.8882 -1.6254 0.4487 C.ar 1 LIG1 -0.0617 25 HA 0.0055 1.2229 4.6583 H 1 LIG1 0.0622 26 HA -1.1089 2.0291 0.2097 H 1 LIG1 0.0631 27 H 1.5379 -0.7881 3.1868 H 1 LIG1 0.1495 28 H 2.4422 3.8323 -0.5059 H 1 LIG1 0.2951 29 H 4.5292 -0.7883 5.1805 H 1 LIG1 0.0407 30 H 3.2569 -1.9767 4.9872 H 1 LIG1 0.0407 31 H -0.3590 -1.0101 -1.6184 H 1 LIG1 0.0244 32 H -1.6054 0.1384 -1.1506 H 1 LIG1 0.0244 33 H -0.2588 0.6635 -2.1557 H 1 LIG1 0.0244 34 H 1.9436 -0.9522 -0.4974 H 1 LIG1 0.0244 35 H 2.1489 0.6538 -1.1634 H 1 LIG1 0.0244 36 H 2.3713 0.3788 0.5658 H 1 LIG1 0.0244 37 H 5.3403 0.5147 3.0723 H 1 LIG1 0.0620 38 H 2.9425 -3.0704 2.8546 H 1 LIG1 0.0620 39 H 6.0357 0.1868 0.7114 H 1 LIG1 0.0618 40 H 3.6441 -3.3917 0.4971 H 1 LIG1 0.0618 41 H 5.1899 -1.7657 -0.5788 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4019 1.2415 0.1685 N.am 1 LIG1 -0.2708 2 C 0.6411 -0.0911 -0.3487 C.3 1 LIG1 0.1005 3 C 1.6387 1.7333 -0.1849 C.2 1 LIG1 0.2402 4 CA 2.0569 0.3597 -0.7318 C.3 1 LIG1 0.1277 5 CA -0.5898 1.4930 1.1950 C.3 1 LIG1 0.1379 6 S 0.1839 -1.0954 1.1097 S.3 1 LIG1 -0.1273 7 C -0.4540 0.2696 2.1620 C.3 1 LIG1 0.0417 8 N 3.0646 -0.3085 0.0820 N.am 1 LIG1 -0.3015 9 C -0.5696 2.9018 1.8197 C.2 1 LIG1 0.3269 10 C 4.3825 -0.0683 0.0300 C.2 1 LIG1 0.2180 11 O 2.1716 2.8085 -0.0145 O.2 1 LIG1 -0.2734 12 O 0.5584 3.3407 2.4489 O.3 1 LIG1 -0.4793 13 OXT -1.5612 3.6229 1.7416 O.2 1 LIG1 -0.2489 14 O 4.8954 0.6968 -0.7853 O.2 1 LIG1 -0.2754 15 C 5.2574 -0.7990 1.0530 C.3 1 LIG1 0.0491 16 C 0.5634 0.4672 3.3044 C.3 1 LIG1 -0.0484 17 C -1.8225 -0.1139 2.7486 C.3 1 LIG1 -0.0484 18 C 4.6926 -0.6674 2.4601 C.ar 1 LIG1 -0.0386 19 H 0.0145 -0.3309 -1.2093 H 1 LIG1 0.0640 20 C 4.0056 -1.7478 3.0545 C.ar 1 LIG1 -0.0581 21 C 4.8462 0.5393 3.1763 C.ar 1 LIG1 -0.0581 22 C 3.4760 -1.6215 4.3534 C.ar 1 LIG1 -0.0615 23 C 4.3147 0.6653 4.4744 C.ar 1 LIG1 -0.0615 24 C 3.6303 -0.4152 5.0635 C.ar 1 LIG1 -0.0617 25 HA 2.2397 0.3156 -1.8064 H 1 LIG1 0.0622 26 HA -1.5456 1.4069 0.6760 H 1 LIG1 0.0631 27 H 2.7260 -0.9485 0.7864 H 1 LIG1 0.1495 28 H 0.4641 4.2213 2.7770 H 1 LIG1 0.2951 29 H 5.3351 -1.8499 0.7719 H 1 LIG1 0.0407 30 H 6.2687 -0.3906 1.0315 H 1 LIG1 0.0407 31 H 0.7081 -0.4589 3.8612 H 1 LIG1 0.0244 32 H 1.5387 0.7711 2.9221 H 1 LIG1 0.0244 33 H 0.2325 1.2183 4.0216 H 1 LIG1 0.0244 34 H -1.7483 -1.0014 3.3779 H 1 LIG1 0.0244 35 H -2.2305 0.6918 3.3597 H 1 LIG1 0.0244 36 H -2.5455 -0.3307 1.9616 H 1 LIG1 0.0244 37 H 3.8791 -2.6755 2.5157 H 1 LIG1 0.0620 38 H 5.3675 1.3729 2.7284 H 1 LIG1 0.0620 39 H 2.9488 -2.4494 4.8041 H 1 LIG1 0.0618 40 H 4.4312 1.5914 5.0176 H 1 LIG1 0.0618 41 H 3.2218 -0.3180 6.0586 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3699 1.6505 0.9878 N.am 1 LIG1 -0.2708 2 C 0.8388 0.5486 1.8044 C.3 1 LIG1 0.1005 3 C 1.3665 1.5486 0.0515 C.2 1 LIG1 0.2402 4 CA 1.8850 0.2635 0.7184 C.3 1 LIG1 0.1277 5 CA -0.9889 2.1366 0.9841 C.3 1 LIG1 0.1379 6 S -0.7242 -0.3674 2.0271 S.3 1 LIG1 -0.1273 7 C -1.8266 0.8243 1.1625 C.3 1 LIG1 0.0417 8 N 3.2466 0.3787 1.2275 N.am 1 LIG1 -0.3015 9 C -1.1360 3.2014 2.0834 C.2 1 LIG1 0.3269 10 C 4.3461 0.0653 0.5264 C.2 1 LIG1 0.2180 11 O 1.6099 2.1887 -0.9483 O.2 1 LIG1 -0.2734 12 O -0.8017 2.8746 3.3656 O.3 1 LIG1 -0.4793 13 OXT -1.5404 4.3276 1.8053 O.2 1 LIG1 -0.2489 14 O 4.3109 -0.3551 -0.6293 O.2 1 LIG1 -0.2754 15 C 5.6915 0.2657 1.2277 C.3 1 LIG1 0.0491 16 C -3.1424 0.9989 1.9506 C.3 1 LIG1 -0.0484 17 C -2.1627 0.2458 -0.2250 C.3 1 LIG1 -0.0484 18 C 5.8159 -0.6398 2.4425 C.ar 1 LIG1 -0.0386 19 H 1.2510 0.8747 2.7614 H 1 LIG1 0.0640 20 C 6.1618 -1.9987 2.2809 C.ar 1 LIG1 -0.0581 21 C 5.5902 -0.1272 3.7383 C.ar 1 LIG1 -0.0581 22 C 6.2759 -2.8392 3.4054 C.ar 1 LIG1 -0.0615 23 C 5.7045 -0.9685 4.8622 C.ar 1 LIG1 -0.0615 24 C 6.0469 -2.3244 4.6961 C.ar 1 LIG1 -0.0617 25 HA 1.6792 -0.6580 0.1711 H 1 LIG1 0.0622 26 HA -1.2106 2.6074 0.0250 H 1 LIG1 0.0631 27 H 3.3613 0.7159 2.1720 H 1 LIG1 0.1495 28 H -0.9253 3.5985 3.9598 H 1 LIG1 0.2951 29 H 6.5054 0.0538 0.5329 H 1 LIG1 0.0407 30 H 5.7945 1.3109 1.5220 H 1 LIG1 0.0407 31 H -3.7106 0.0685 1.9735 H 1 LIG1 0.0244 32 H -2.9666 1.2828 2.9881 H 1 LIG1 0.0244 33 H -3.7783 1.7597 1.4967 H 1 LIG1 0.0244 34 H -2.6837 -0.7086 -0.1417 H 1 LIG1 0.0244 35 H -2.8039 0.9223 -0.7909 H 1 LIG1 0.0244 36 H -1.2631 0.0740 -0.8171 H 1 LIG1 0.0244 37 H 6.3372 -2.3998 1.2932 H 1 LIG1 0.0620 38 H 5.3275 0.9116 3.8749 H 1 LIG1 0.0620 39 H 6.5390 -3.8789 3.2776 H 1 LIG1 0.0618 40 H 5.5300 -0.5735 5.8522 H 1 LIG1 0.0618 41 H 6.1345 -2.9692 5.5582 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6749 1.2038 1.0655 N.am 1 LIG1 -0.2708 2 C 0.4153 -0.2142 0.9331 C.3 1 LIG1 0.1005 3 C 1.2133 1.1136 2.3287 C.2 1 LIG1 0.2402 4 CA 0.8598 -0.3809 2.3918 C.3 1 LIG1 0.1277 5 CA -0.0234 2.1905 0.2693 C.3 1 LIG1 0.1379 6 S -1.3210 -0.1630 0.3679 S.3 1 LIG1 -0.1273 7 C -1.4987 1.6657 0.2778 C.3 1 LIG1 0.0417 8 N 2.0249 -1.2491 2.5130 N.am 1 LIG1 -0.3015 9 C 0.2638 3.6577 0.6478 C.2 1 LIG1 0.3269 10 C 2.5767 -1.6179 3.6785 C.2 1 LIG1 0.2180 11 O 1.6660 1.9440 3.0867 O.2 1 LIG1 -0.2734 12 O 1.5702 4.0451 0.6977 O.3 1 LIG1 -0.4793 13 OXT -0.6308 4.4742 0.8516 O.2 1 LIG1 -0.2489 14 O 2.1206 -1.2903 4.7732 O.2 1 LIG1 -0.2754 15 C 3.8317 -2.4904 3.6015 C.3 1 LIG1 0.0491 16 C -2.3276 2.0884 1.5118 C.3 1 LIG1 -0.0484 17 C -2.2354 2.0601 -1.0128 C.3 1 LIG1 -0.0484 18 C 4.9512 -1.7718 2.8650 C.ar 1 LIG1 -0.0386 19 H 1.0625 -0.6973 0.1983 H 1 LIG1 0.0640 20 C 5.7004 -0.7696 3.5185 C.ar 1 LIG1 -0.0581 21 C 5.2478 -2.1014 1.5249 C.ar 1 LIG1 -0.0581 22 C 6.7338 -0.0991 2.8357 C.ar 1 LIG1 -0.0615 23 C 6.2816 -1.4305 0.8430 C.ar 1 LIG1 -0.0615 24 C 7.0243 -0.4291 1.4979 C.ar 1 LIG1 -0.0617 25 HA 0.0320 -0.6337 3.0564 H 1 LIG1 0.0622 26 HA 0.3708 2.0700 -0.7404 H 1 LIG1 0.0631 27 H 2.4659 -1.5547 1.6579 H 1 LIG1 0.1495 28 H 1.6625 4.9560 0.9301 H 1 LIG1 0.2951 29 H 4.1667 -2.7458 4.6078 H 1 LIG1 0.0407 30 H 3.5897 -3.4295 3.1024 H 1 LIG1 0.0407 31 H -3.2512 1.5119 1.5732 H 1 LIG1 0.0244 32 H -1.7805 1.9227 2.4402 H 1 LIG1 0.0244 33 H -2.6233 3.1359 1.4794 H 1 LIG1 0.0244 34 H -3.2386 1.6337 -1.0403 H 1 LIG1 0.0244 35 H -2.3345 3.1426 -1.0975 H 1 LIG1 0.0244 36 H -1.7045 1.7063 -1.8971 H 1 LIG1 0.0244 37 H 5.4805 -0.5102 4.5440 H 1 LIG1 0.0620 38 H 4.6827 -2.8677 1.0146 H 1 LIG1 0.0620 39 H 7.3030 0.6688 3.3384 H 1 LIG1 0.0618 40 H 6.5051 -1.6841 -0.1828 H 1 LIG1 0.0618 41 H 7.8168 0.0853 0.9745 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN G 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6482 1.8809 0.7656 N.am 1 LIG1 -0.2708 2 C 0.9245 2.4544 2.0701 C.3 1 LIG1 0.1005 3 C 1.9056 2.1031 0.2627 C.2 1 LIG1 0.2402 4 CA 2.3513 2.7477 1.5849 C.3 1 LIG1 0.1277 5 CA -0.3288 0.8406 0.5415 C.3 1 LIG1 0.1379 6 S 0.4158 1.0683 3.1516 S.3 1 LIG1 -0.1273 7 C -0.2069 -0.0453 1.8291 C.3 1 LIG1 0.0417 8 N 3.3329 1.9579 2.3172 N.am 1 LIG1 -0.3015 9 C -1.6963 1.4947 0.2846 C.2 1 LIG1 0.3269 10 C 4.6516 1.9478 2.0758 C.2 1 LIG1 0.2180 11 O 2.4256 1.7817 -0.7838 O.2 1 LIG1 -0.2734 12 O -2.2014 2.3528 1.2179 O.3 1 LIG1 -0.4793 13 OXT -2.3156 1.2515 -0.7480 O.2 1 LIG1 -0.2489 14 O 5.1883 2.6752 1.2415 O.2 1 LIG1 -0.2754 15 C 5.4960 0.9710 2.8995 C.3 1 LIG1 0.0491 16 C -1.5219 -0.7182 2.2766 C.3 1 LIG1 -0.0484 17 C 0.8461 -1.1451 1.5946 C.3 1 LIG1 -0.0484 18 C 4.8937 -0.4265 2.8909 C.ar 1 LIG1 -0.0386 19 H 0.3413 3.3540 2.2728 H 1 LIG1 0.0640 20 C 4.1636 -0.8931 4.0053 C.ar 1 LIG1 -0.0581 21 C 5.0560 -1.2618 1.7648 C.ar 1 LIG1 -0.0581 22 C 3.5997 -2.1836 3.9924 C.ar 1 LIG1 -0.0615 23 C 4.4907 -2.5517 1.7523 C.ar 1 LIG1 -0.0615 24 C 3.7633 -3.0132 2.8663 C.ar 1 LIG1 -0.0617 25 HA 2.5720 3.8151 1.5373 H 1 LIG1 0.0622 26 HA -0.0595 0.2651 -0.3457 H 1 LIG1 0.0631 27 H 2.9733 1.3241 3.0169 H 1 LIG1 0.1495 28 H -3.0412 2.7014 0.9617 H 1 LIG1 0.2951 29 H 6.5090 0.9294 2.4968 H 1 LIG1 0.0407 30 H 5.5778 1.3421 3.9217 H 1 LIG1 0.0407 31 H -1.3540 -1.3755 3.1303 H 1 LIG1 0.0244 32 H -2.2727 0.0089 2.5859 H 1 LIG1 0.0244 33 H -1.9493 -1.3236 1.4766 H 1 LIG1 0.0244 34 H 0.9955 -1.7463 2.4917 H 1 LIG1 0.0244 35 H 0.5429 -1.8203 0.7940 H 1 LIG1 0.0244 36 H 1.8151 -0.7260 1.3215 H 1 LIG1 0.0244 37 H 4.0303 -0.2622 4.8720 H 1 LIG1 0.0620 38 H 5.6105 -0.9124 0.9059 H 1 LIG1 0.0620 39 H 3.0396 -2.5364 4.8458 H 1 LIG1 0.0618 40 H 4.6146 -3.1868 0.8875 H 1 LIG1 0.0618 41 H 3.3290 -4.0020 2.8560 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 5 1 4 2 6 1 5 2 4 1 6 2 19 1 7 3 4 1 8 3 11 2 9 4 8 1 10 4 25 1 11 5 7 1 12 5 9 1 13 5 26 1 14 6 7 1 15 7 16 1 16 7 17 1 17 8 10 am 18 8 27 1 19 9 12 1 20 9 13 2 21 10 14 2 22 10 15 1 23 12 28 1 24 15 18 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 20 ar 34 18 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2326 1.6668 0.6088 S.3 1 LIG1 -0.1273 2 O 2.7563 -1.1419 2.9807 O.2 1 LIG1 -0.2734 3 O 2.0836 0.0683 -1.9082 O.3 1 LIG1 -0.4793 4 OXT 4.2766 0.1015 -1.3785 O.2 1 LIG1 -0.2489 5 O -2.4144 -0.4305 2.7353 O.2 1 LIG1 -0.2721 6 O -3.3813 0.9573 4.7881 O.3 1 LIG1 -0.4828 7 N 1.8805 -0.2118 0.9947 N.am 1 LIG1 -0.2708 8 N -0.2479 -0.0821 3.2766 N.am 1 LIG1 -0.2989 9 C 0.4362 -0.1331 0.8725 C.3 1 LIG1 0.1005 10 C 2.0167 2.1005 0.5361 C.3 1 LIG1 0.0417 11 CA 2.7855 0.7416 0.3952 C.3 1 LIG1 0.1379 12 CA 0.3360 -0.8869 2.2097 C.3 1 LIG1 0.1278 13 C 1.8678 -0.8522 2.2092 C.2 1 LIG1 0.2402 14 C 2.2715 3.1088 -0.6046 C.3 1 LIG1 -0.0484 15 C 2.4019 2.7683 1.8700 C.3 1 LIG1 -0.0484 16 C 3.1108 0.2811 -1.0352 C.2 1 LIG1 0.3269 17 C -1.5644 0.0911 3.4575 C.2 1 LIG1 0.2513 18 C -1.9686 0.9951 4.6232 C.3 1 LIG1 0.1652 19 C -3.9412 1.7184 5.7915 C.ar 1 LIG1 0.1212 20 C -5.3435 1.6614 5.9302 C.ar 1 LIG1 -0.0199 21 C -3.1999 2.5414 6.6772 C.ar 1 LIG1 -0.0199 22 C -6.0007 2.4062 6.9284 C.ar 1 LIG1 -0.0583 23 C -3.8571 3.2867 7.6759 C.ar 1 LIG1 -0.0583 24 C -5.2570 3.2200 7.8027 C.ar 1 LIG1 -0.0615 25 H 0.0474 -0.7036 0.0276 H 1 LIG1 0.0640 26 HA 3.7193 0.7701 0.9591 H 1 LIG1 0.0631 27 HA -0.0988 -1.8823 2.1061 H 1 LIG1 0.0622 28 H 3.3355 3.3204 -0.7163 H 1 LIG1 0.0244 29 H 1.8976 2.7497 -1.5633 H 1 LIG1 0.0244 30 H 1.7683 4.0561 -0.4086 H 1 LIG1 0.0244 31 H 3.4602 3.0306 1.8896 H 1 LIG1 0.0244 32 H 1.8329 3.6841 2.0339 H 1 LIG1 0.0244 33 H 2.2106 2.1121 2.7194 H 1 LIG1 0.0244 34 H 0.3921 0.3783 3.9074 H 1 LIG1 0.1496 35 H 2.3904 -0.2156 -2.7553 H 1 LIG1 0.2951 36 H -1.4698 0.6486 5.5298 H 1 LIG1 0.0795 37 H -1.6350 2.0114 4.4072 H 1 LIG1 0.0795 38 H -5.9213 1.0389 5.2627 H 1 LIG1 0.0654 39 H -2.1255 2.6188 6.6117 H 1 LIG1 0.0654 40 H -7.0753 2.3527 7.0227 H 1 LIG1 0.0619 41 H -3.2849 3.9110 8.3463 H 1 LIG1 0.0619 42 H -5.7593 3.7921 8.5689 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0969 1.2572 -0.8002 S.3 1 LIG1 -0.1273 2 O 1.8619 -0.5117 3.0762 O.2 1 LIG1 -0.2734 3 O 4.0897 -0.2202 0.9756 O.3 1 LIG1 -0.4793 4 OXT 4.7045 1.9352 1.2108 O.2 1 LIG1 -0.2489 5 O -3.1588 0.1872 1.6636 O.2 1 LIG1 -0.2721 6 O -2.7124 1.3209 4.9308 O.3 1 LIG1 -0.4828 7 N 1.3397 1.0556 1.3753 N.am 1 LIG1 -0.2708 8 N -1.2838 0.1664 2.9268 N.am 1 LIG1 -0.2989 9 C -0.0540 1.1954 1.0153 C.3 1 LIG1 0.1005 10 C 1.9316 1.3582 -0.9017 C.3 1 LIG1 0.0417 11 CA 2.4118 1.5993 0.5695 C.3 1 LIG1 0.1379 12 CA -0.3337 -0.0659 1.8462 C.3 1 LIG1 0.1278 13 C 1.1265 0.0624 2.3025 C.2 1 LIG1 0.2402 14 C 2.4185 0.0328 -1.5240 C.3 1 LIG1 -0.0484 15 C 2.3443 2.5332 -1.8034 C.3 1 LIG1 -0.0484 16 C 3.8273 1.1183 0.9418 C.2 1 LIG1 0.3269 17 C -2.6096 0.2787 2.7607 C.2 1 LIG1 0.2513 18 C -3.4482 0.5144 4.0172 C.3 1 LIG1 0.1652 19 C -3.2970 1.6367 6.1383 C.ar 1 LIG1 0.1212 20 C -2.5428 2.4329 7.0250 C.ar 1 LIG1 -0.0199 21 C -4.5919 1.2136 6.5326 C.ar 1 LIG1 -0.0199 22 C -3.0615 2.8036 8.2806 C.ar 1 LIG1 -0.0583 23 C -5.1111 1.5843 7.7887 C.ar 1 LIG1 -0.0583 24 C -4.3472 2.3790 8.6635 C.ar 1 LIG1 -0.0615 25 H -0.5016 2.1102 1.4094 H 1 LIG1 0.0640 26 HA 2.3891 2.6720 0.7666 H 1 LIG1 0.0631 27 HA -0.5469 -0.9446 1.2354 H 1 LIG1 0.0622 28 H 3.4980 0.0262 -1.6767 H 1 LIG1 0.0244 29 H 2.1606 -0.8206 -0.8958 H 1 LIG1 0.0244 30 H 1.9592 -0.1329 -2.4990 H 1 LIG1 0.0244 31 H 3.4293 2.6255 -1.8600 H 1 LIG1 0.0244 32 H 1.9695 2.4033 -2.8191 H 1 LIG1 0.0244 33 H 1.9510 3.4787 -1.4284 H 1 LIG1 0.0244 34 H -0.9108 0.2544 3.8615 H 1 LIG1 0.1496 35 H 4.9813 -0.4018 1.2293 H 1 LIG1 0.2951 36 H -4.3805 1.0078 3.7372 H 1 LIG1 0.0795 37 H -3.6869 -0.4533 4.4608 H 1 LIG1 0.0795 38 H -1.5550 2.7631 6.7387 H 1 LIG1 0.0654 39 H -5.2081 0.6038 5.8897 H 1 LIG1 0.0654 40 H -2.4725 3.4137 8.9495 H 1 LIG1 0.0619 41 H -6.0982 1.2578 8.0812 H 1 LIG1 0.0619 42 H -4.7467 2.6624 9.6261 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1891 1.6704 0.2872 S.3 1 LIG1 -0.1273 2 O 2.3596 -1.4446 2.2929 O.2 1 LIG1 -0.2734 3 O 4.2366 0.6401 1.2648 O.3 1 LIG1 -0.4793 4 OXT 4.5151 0.2227 -0.9305 O.2 1 LIG1 -0.2489 5 O -2.7344 -0.3491 2.5968 O.2 1 LIG1 -0.2721 6 O -3.3947 0.9834 4.8037 O.3 1 LIG1 -0.4828 7 N 1.3861 -0.2965 0.4596 N.am 1 LIG1 -0.2708 8 N -0.5064 -0.1549 2.9238 N.am 1 LIG1 -0.2989 9 C -0.0554 -0.1455 0.4655 C.3 1 LIG1 0.1005 10 C 1.5895 2.0256 -0.0095 C.3 1 LIG1 0.0417 11 CA 2.2420 0.6252 -0.2604 C.3 1 LIG1 0.1379 12 CA -0.0855 -0.9495 1.7754 C.3 1 LIG1 0.1278 13 C 1.4374 -1.0228 1.6293 C.2 1 LIG1 0.2402 14 C 1.7466 2.9271 -1.2452 C.3 1 LIG1 -0.0484 15 C 2.1153 2.7617 1.2403 C.3 1 LIG1 -0.0484 16 C 3.7546 0.4834 -0.0016 C.2 1 LIG1 0.3269 17 C -1.7842 0.0902 3.2451 C.2 1 LIG1 0.2513 18 C -2.0102 0.9692 4.4761 C.3 1 LIG1 0.1652 19 C -3.8008 1.7322 5.8872 C.ar 1 LIG1 0.1212 20 C -5.1788 1.7277 6.1870 C.ar 1 LIG1 -0.0199 21 C -2.9263 2.4939 6.7037 C.ar 1 LIG1 -0.0199 22 C -5.6827 2.4644 7.2763 C.ar 1 LIG1 -0.0583 23 C -3.4300 3.2311 7.7935 C.ar 1 LIG1 -0.0583 24 C -4.8076 3.2172 8.0809 C.ar 1 LIG1 -0.0615 25 H -0.5398 -0.6604 -0.3656 H 1 LIG1 0.0640 26 HA 2.0919 0.3690 -1.3102 H 1 LIG1 0.0631 27 HA -0.6009 -1.9061 1.6760 H 1 LIG1 0.0622 28 H 2.7970 3.1319 -1.4543 H 1 LIG1 0.0244 29 H 1.3172 2.4623 -2.1333 H 1 LIG1 0.0244 30 H 1.2448 3.8847 -1.1025 H 1 LIG1 0.0244 31 H 3.1526 3.0753 1.1220 H 1 LIG1 0.0244 32 H 1.5326 3.6622 1.4369 H 1 LIG1 0.0244 33 H 2.0513 2.1337 2.1296 H 1 LIG1 0.0244 34 H 0.2222 0.2405 3.5002 H 1 LIG1 0.1496 35 H 5.1719 0.5153 1.3078 H 1 LIG1 0.2951 36 H -1.4262 0.5719 5.3081 H 1 LIG1 0.0795 37 H -1.6587 1.9777 4.2524 H 1 LIG1 0.0795 38 H -5.8569 1.1522 5.5739 H 1 LIG1 0.0654 39 H -1.8642 2.5297 6.5154 H 1 LIG1 0.0654 40 H -6.7406 2.4515 7.4939 H 1 LIG1 0.0619 41 H -2.7572 3.8085 8.4103 H 1 LIG1 0.0619 42 H -5.1922 3.7829 8.9167 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4861 1.6087 -0.7453 S.3 1 LIG1 -0.1273 2 O 1.1755 -1.5857 2.4466 O.2 1 LIG1 -0.2734 3 O 2.7592 3.0490 1.5054 O.3 1 LIG1 -0.4793 4 OXT 4.5103 1.6606 1.8174 O.2 1 LIG1 -0.2489 5 O -3.1553 1.2453 1.4361 O.2 1 LIG1 -0.2721 6 O -2.5676 1.2909 4.8728 O.3 1 LIG1 -0.4828 7 N 1.3701 0.4863 1.3297 N.am 1 LIG1 -0.2708 8 N -1.5053 0.2339 2.6051 N.am 1 LIG1 -0.2989 9 C 0.1472 1.1896 0.9984 C.3 1 LIG1 0.1005 10 C 2.2037 0.9548 -0.8202 C.3 1 LIG1 0.0417 11 CA 2.6332 0.6977 0.6648 C.3 1 LIG1 0.1379 12 CA -0.6251 -0.0492 1.4783 C.3 1 LIG1 0.1278 13 C 0.7458 -0.5856 1.9142 C.2 1 LIG1 0.2402 14 C 2.1728 -0.3863 -1.5774 C.3 1 LIG1 -0.0484 15 C 3.1112 1.9330 -1.5961 C.3 1 LIG1 -0.0484 16 C 3.3792 1.8404 1.3730 C.2 1 LIG1 0.3269 17 C -2.6889 0.8562 2.5060 C.2 1 LIG1 0.2513 18 C -3.4756 1.0599 3.8011 C.3 1 LIG1 0.1652 19 C -3.0854 1.4866 6.1351 C.ar 1 LIG1 0.1212 20 C -2.1619 1.7080 7.1777 C.ar 1 LIG1 -0.0199 21 C -4.4705 1.4779 6.4393 C.ar 1 LIG1 -0.0199 22 C -2.6021 1.9171 8.4989 C.ar 1 LIG1 -0.0583 23 C -4.9112 1.6871 7.7610 C.ar 1 LIG1 -0.0583 24 C -3.9783 1.9067 8.7914 C.ar 1 LIG1 -0.0615 25 H -0.0041 2.0858 1.6035 H 1 LIG1 0.0640 26 HA 3.2451 -0.2028 0.7382 H 1 LIG1 0.0631 27 HA -1.0953 -0.6028 0.6641 H 1 LIG1 0.0622 28 H 3.1673 -0.8294 -1.6376 H 1 LIG1 0.0244 29 H 1.5203 -1.1093 -1.0869 H 1 LIG1 0.0244 30 H 1.8073 -0.2582 -2.5968 H 1 LIG1 0.0244 31 H 4.1505 1.6027 -1.5856 H 1 LIG1 0.0244 32 H 2.8024 2.0090 -2.6391 H 1 LIG1 0.0244 33 H 3.0751 2.9422 -1.1858 H 1 LIG1 0.0244 34 H -1.1928 -0.0537 3.5217 H 1 LIG1 0.1496 35 H 3.2998 3.6779 1.9576 H 1 LIG1 0.2951 36 H -4.1484 1.9106 3.6805 H 1 LIG1 0.0795 37 H -4.0743 0.1670 3.9868 H 1 LIG1 0.0795 38 H -1.1036 1.7177 6.9615 H 1 LIG1 0.0654 39 H -5.2163 1.3133 5.6767 H 1 LIG1 0.0654 40 H -1.8834 2.0854 9.2874 H 1 LIG1 0.0619 41 H -5.9680 1.6790 7.9840 H 1 LIG1 0.0619 42 H -4.3179 2.0669 9.8042 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.3978 -1.2476 0.8752 S.3 1 LIG1 -0.1273 2 O -0.9758 1.6400 -0.1423 O.2 1 LIG1 -0.2734 3 O 3.5282 1.8784 2.0105 O.3 1 LIG1 -0.4793 4 OXT 3.3594 3.3995 0.3524 O.2 1 LIG1 -0.2489 5 O -0.5381 1.6645 3.5331 O.2 1 LIG1 -0.2721 6 O -2.5826 1.7362 5.2570 O.3 1 LIG1 -0.4828 7 N 1.0996 0.9045 0.7174 N.am 1 LIG1 -0.2708 8 N -1.2691 -0.2558 2.5540 N.am 1 LIG1 -0.2989 9 C 1.0946 -0.2202 1.6353 C.3 1 LIG1 0.1005 10 C 2.9108 -0.0597 -0.4325 C.3 1 LIG1 0.0417 11 CA 2.2459 1.3092 -0.0591 C.3 1 LIG1 0.1379 12 CA -0.4131 -0.3575 1.3625 C.3 1 LIG1 0.1278 13 C -0.2596 0.9281 0.5277 C.2 1 LIG1 0.2402 14 C 4.4500 -0.0225 -0.5422 C.3 1 LIG1 -0.0484 15 C 2.3382 -0.5501 -1.7758 C.3 1 LIG1 -0.0484 16 C 3.0914 2.2800 0.7815 C.2 1 LIG1 0.3269 17 C -1.2907 0.6903 3.5120 C.2 1 LIG1 0.2513 18 C -2.3256 0.4901 4.6204 C.3 1 LIG1 0.1652 19 C -3.4845 1.7627 6.2989 C.ar 1 LIG1 0.1212 20 C -3.7185 3.0120 6.9101 C.ar 1 LIG1 -0.0199 21 C -4.1785 0.6245 6.7829 C.ar 1 LIG1 -0.0199 22 C -4.6240 3.1326 7.9818 C.ar 1 LIG1 -0.0583 23 C -5.0844 0.7447 7.8551 C.ar 1 LIG1 -0.0583 24 C -5.3081 1.9978 8.4553 C.ar 1 LIG1 -0.0615 25 H 1.3628 0.0590 2.6552 H 1 LIG1 0.0640 26 HA 1.9175 1.8359 -0.9566 H 1 LIG1 0.0631 27 HA -0.6324 -1.2417 0.7631 H 1 LIG1 0.0622 28 H 4.7783 0.7319 -1.2581 H 1 LIG1 0.0244 29 H 4.9260 0.1923 0.4146 H 1 LIG1 0.0244 30 H 4.8414 -0.9836 -0.8769 H 1 LIG1 0.0244 31 H 2.5991 0.1288 -2.5883 H 1 LIG1 0.0244 32 H 2.7232 -1.5368 -2.0351 H 1 LIG1 0.0244 33 H 1.2505 -0.6233 -1.7457 H 1 LIG1 0.0244 34 H -1.9408 -1.0023 2.6574 H 1 LIG1 0.1496 35 H 4.0276 2.5508 2.4471 H 1 LIG1 0.2951 36 H -3.2447 0.0892 4.1891 H 1 LIG1 0.0795 37 H -1.9312 -0.2331 5.3358 H 1 LIG1 0.0795 38 H -3.1970 3.8877 6.5522 H 1 LIG1 0.0654 39 H -4.0340 -0.3531 6.3491 H 1 LIG1 0.0654 40 H -4.7931 4.0959 8.4401 H 1 LIG1 0.0619 41 H -5.6088 -0.1272 8.2177 H 1 LIG1 0.0619 42 H -6.0029 2.0884 9.2773 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.3142 0.9496 3.1778 S.3 1 LIG1 -0.1273 2 O -0.3702 -1.1100 0.1565 O.2 1 LIG1 -0.2734 3 O 0.0634 1.6847 -0.8337 O.3 1 LIG1 -0.4793 4 OXT 2.0824 1.6679 -1.8315 O.2 1 LIG1 -0.2489 5 O -1.8363 -2.4862 3.1426 O.2 1 LIG1 -0.2721 6 O -1.9820 0.7212 4.4965 O.3 1 LIG1 -0.4828 7 N 1.6448 -0.2237 1.0371 N.am 1 LIG1 -0.2708 8 N -0.1862 -0.9588 3.3920 N.am 1 LIG1 -0.2989 9 C 2.0388 -0.6636 2.3609 C.3 1 LIG1 0.1005 10 C 2.0513 2.0195 1.7080 C.3 1 LIG1 0.0417 11 CA 2.0979 1.0393 0.4886 C.3 1 LIG1 0.1379 12 CA 0.7529 -1.4989 2.4169 C.3 1 LIG1 0.1278 13 C 0.5048 -0.9948 0.9871 C.2 1 LIG1 0.2402 14 C 0.6956 2.7298 1.9080 C.3 1 LIG1 -0.0484 15 C 3.1749 3.0644 1.6097 C.3 1 LIG1 -0.0484 16 C 1.4137 1.4919 -0.8161 C.2 1 LIG1 0.3269 17 C -1.4033 -1.4545 3.6540 C.2 1 LIG1 0.2513 18 C -2.2612 -0.6673 4.6444 C.3 1 LIG1 0.1652 19 C -2.6344 1.6125 5.3193 C.ar 1 LIG1 0.1212 20 C -2.3192 2.9776 5.1581 C.ar 1 LIG1 -0.0199 21 C -3.5879 1.2411 6.3008 C.ar 1 LIG1 -0.0199 22 C -2.9377 3.9590 5.9565 C.ar 1 LIG1 -0.0583 23 C -4.2067 2.2229 7.0995 C.ar 1 LIG1 -0.0583 24 C -3.8825 3.5817 6.9285 C.ar 1 LIG1 -0.0615 25 H 2.9482 -1.2668 2.3541 H 1 LIG1 0.0640 26 HA 3.1450 0.8667 0.2361 H 1 LIG1 0.0631 27 HA 0.9454 -2.5683 2.5148 H 1 LIG1 0.0622 28 H 0.4890 3.4451 1.1118 H 1 LIG1 0.0244 29 H -0.1288 2.0164 1.9434 H 1 LIG1 0.0244 30 H 0.6809 3.2868 2.8454 H 1 LIG1 0.0244 31 H 3.0507 3.6972 0.7304 H 1 LIG1 0.0244 32 H 3.1885 3.7141 2.4854 H 1 LIG1 0.0244 33 H 4.1540 2.5896 1.5396 H 1 LIG1 0.0244 34 H 0.0838 -0.1038 3.8578 H 1 LIG1 0.1496 35 H -0.2489 1.9428 -1.6869 H 1 LIG1 0.2951 36 H -3.3152 -0.8689 4.4466 H 1 LIG1 0.0795 37 H -2.0251 -1.0052 5.6545 H 1 LIG1 0.0795 38 H -1.5948 3.2746 4.4139 H 1 LIG1 0.0654 39 H -3.8624 0.2096 6.4602 H 1 LIG1 0.0654 40 H -2.6868 5.0010 5.8226 H 1 LIG1 0.0619 41 H -4.9321 1.9321 7.8450 H 1 LIG1 0.0619 42 H -4.3580 4.3331 7.5417 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2485 1.7545 -0.6710 S.3 1 LIG1 -0.1273 2 O 2.5951 0.7602 3.0975 O.2 1 LIG1 -0.2734 3 O 3.6468 -1.5800 1.2025 O.3 1 LIG1 -0.4793 4 OXT 4.5166 -0.2212 -0.3627 O.2 1 LIG1 -0.2489 5 O -0.7507 -0.7949 3.4271 O.2 1 LIG1 -0.2721 6 O -2.9076 1.5525 4.8351 O.3 1 LIG1 -0.4828 7 N 1.3654 0.3669 1.1074 N.am 1 LIG1 -0.2708 8 N -0.6183 1.4770 3.3794 N.am 1 LIG1 -0.2989 9 C 0.0690 1.0049 0.9853 C.3 1 LIG1 0.1005 10 C 1.9146 1.0837 -1.0696 C.3 1 LIG1 0.0417 11 CA 2.1071 -0.0879 -0.0487 C.3 1 LIG1 0.1379 12 CA 0.3604 1.7268 2.3112 C.3 1 LIG1 0.1278 13 C 1.6432 0.8775 2.3564 C.2 1 LIG1 0.2402 14 C 1.9415 0.5675 -2.5176 C.3 1 LIG1 -0.0484 15 C 2.9105 2.2539 -0.9053 C.3 1 LIG1 -0.0484 16 C 3.5264 -0.6113 0.2505 C.2 1 LIG1 0.3269 17 C -1.0918 0.3081 3.8523 C.2 1 LIG1 0.2513 18 C -2.0978 0.3934 5.0007 C.3 1 LIG1 0.1652 19 C -3.8742 1.8128 5.7826 C.ar 1 LIG1 0.1212 20 C -4.6596 2.9689 5.5939 C.ar 1 LIG1 -0.0199 21 C -4.1194 0.9978 6.9170 C.ar 1 LIG1 -0.0199 22 C -5.6701 3.3124 6.5126 C.ar 1 LIG1 -0.0583 23 C -5.1302 1.3412 7.8363 C.ar 1 LIG1 -0.0583 24 C -5.9060 2.4979 7.6354 C.ar 1 LIG1 -0.0615 25 H -0.7601 0.2962 1.0080 H 1 LIG1 0.0640 26 HA 1.5525 -0.9512 -0.4184 H 1 LIG1 0.0631 27 HA 0.5479 2.7896 2.1553 H 1 LIG1 0.0622 28 H 2.9149 0.1462 -2.7700 H 1 LIG1 0.0244 29 H 1.1934 -0.2099 -2.6759 H 1 LIG1 0.0244 30 H 1.7353 1.3701 -3.2264 H 1 LIG1 0.0244 31 H 3.9087 2.0083 -1.2648 H 1 LIG1 0.0244 32 H 2.5845 3.1224 -1.4785 H 1 LIG1 0.0244 33 H 2.9961 2.5666 0.1356 H 1 LIG1 0.0244 34 H -0.9895 2.3054 3.8220 H 1 LIG1 0.1496 35 H 4.5434 -1.8510 1.3236 H 1 LIG1 0.2951 36 H -2.7154 -0.5064 5.0028 H 1 LIG1 0.0795 37 H -1.5463 0.4381 5.9410 H 1 LIG1 0.0795 38 H -4.4851 3.5995 4.7344 H 1 LIG1 0.0654 39 H -3.5460 0.1031 7.1054 H 1 LIG1 0.0654 40 H -6.2639 4.2008 6.3553 H 1 LIG1 0.0619 41 H -5.3103 0.7149 8.6976 H 1 LIG1 0.0619 42 H -6.6807 2.7597 8.3411 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE PENICILLIN V 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.9303 1.5467 2.7601 S.3 1 LIG1 -0.1273 2 O -0.5975 -1.3791 0.4711 O.2 1 LIG1 -0.2734 3 O 3.9138 0.8771 -0.0270 O.3 1 LIG1 -0.4793 4 OXT 2.6967 1.0999 -1.9139 O.2 1 LIG1 -0.2489 5 O -1.4866 -2.4950 3.7845 O.2 1 LIG1 -0.2721 6 O -2.0966 0.8244 4.6475 O.3 1 LIG1 -0.4828 7 N 1.3392 -0.1148 0.9414 N.am 1 LIG1 -0.2708 8 N -0.1295 -0.6946 3.5983 N.am 1 LIG1 -0.2989 9 C 1.9026 -0.2177 2.2754 C.3 1 LIG1 0.1005 10 C 1.3043 2.2342 1.1760 C.3 1 LIG1 0.0417 11 CA 1.4262 1.0754 0.1268 C.3 1 LIG1 0.1379 12 CA 0.7984 -1.2305 2.6103 C.3 1 LIG1 0.1278 13 C 0.3331 -1.0222 1.1605 C.2 1 LIG1 0.2402 14 C -0.1809 2.5991 1.3679 C.3 1 LIG1 -0.0484 15 C 2.0785 3.5186 0.8107 C.3 1 LIG1 -0.0484 16 C 2.7287 1.0216 -0.6883 C.2 1 LIG1 0.3269 17 C -1.2047 -1.3342 4.0786 C.2 1 LIG1 0.2513 18 C -2.0957 -0.5451 5.0376 C.3 1 LIG1 0.1652 19 C -2.8233 1.7199 5.4006 C.ar 1 LIG1 0.1212 20 C -2.7867 3.0705 4.9967 C.ar 1 LIG1 -0.0199 21 C -3.5923 1.3661 6.5382 C.ar 1 LIG1 -0.0199 22 C -3.4994 4.0550 5.7079 C.ar 1 LIG1 -0.0583 23 C -4.3054 2.3508 7.2498 C.ar 1 LIG1 -0.0583 24 C -4.2598 3.6952 6.8359 C.ar 1 LIG1 -0.0615 25 H 2.9047 -0.6495 2.2823 H 1 LIG1 0.0640 26 HA 0.5912 1.1059 -0.5749 H 1 LIG1 0.0631 27 HA 1.1886 -2.2224 2.8431 H 1 LIG1 0.0622 28 H -0.6131 2.9937 0.4479 H 1 LIG1 0.0244 29 H -0.7752 1.7344 1.6649 H 1 LIG1 0.0244 30 H -0.3064 3.3572 2.1418 H 1 LIG1 0.0244 31 H 1.7762 3.8991 -0.1655 H 1 LIG1 0.0244 32 H 1.8942 4.3073 1.5409 H 1 LIG1 0.0244 33 H 3.1564 3.3584 0.7899 H 1 LIG1 0.0244 34 H 0.0220 0.2595 3.8941 H 1 LIG1 0.1496 35 H 4.6495 0.8510 -0.6189 H 1 LIG1 0.2951 36 H -3.1075 -0.9527 5.0060 H 1 LIG1 0.0795 37 H -1.7050 -0.6600 6.0498 H 1 LIG1 0.0795 38 H -2.2051 3.3541 4.1317 H 1 LIG1 0.0654 39 H -3.6520 0.3458 6.8850 H 1 LIG1 0.0654 40 H -3.4624 5.0858 5.3876 H 1 LIG1 0.0619 41 H -4.8890 2.0734 8.1152 H 1 LIG1 0.0619 42 H -4.8072 4.4489 7.3827 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 am 13 8 17 am 14 8 34 1 15 8 12 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 28 1 26 14 29 1 27 14 30 1 28 15 31 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 ar 35 19 21 ar 36 20 22 ar 37 20 38 1 38 21 23 ar 39 21 39 1 40 22 24 ar 41 22 40 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0763 1.8159 -1.4947 S.3 1 LIG1 -0.1311 2 C 0.3906 0.0704 -1.0961 C.3 1 LIG1 0.0210 3 C 1.8096 -0.4398 -1.3716 C.2 1 LIG1 -0.0060 4 C 2.8886 0.3863 -1.5016 C.2 1 LIG1 0.1244 5 C 1.6083 2.5423 -0.8221 C.3 1 LIG1 0.1042 6 N 2.7067 1.7706 -1.4054 N.am 1 LIG1 -0.2489 7 C 3.2686 2.8671 -2.0304 C.2 1 LIG1 0.2440 8 C 2.2544 3.8140 -1.3896 C.3 1 LIG1 0.1286 9 N 1.4328 4.4851 -2.3877 N.am 1 LIG1 -0.2963 10 C 0.5002 5.4122 -2.1326 C.2 1 LIG1 0.2684 11 C -0.2752 5.9045 -3.3622 C.2 1 LIG1 0.1897 12 O 4.1905 2.9756 -2.8100 O.2 1 LIG1 -0.2731 13 C 1.8758 -1.9670 -1.3643 C.3 1 LIG1 0.0714 14 C 4.2749 -0.0896 -1.7651 C.2 1 LIG1 0.3567 15 O 4.3002 -1.1379 -2.6401 O.3 1 LIG1 -0.4205 16 O 5.2691 0.4649 -1.2918 O.2 1 LIG1 -0.2434 17 O 6.3013 -0.5431 -3.7947 O.3 1 LIG1 -0.3941 18 C 5.8081 0.1521 -4.8799 C.2 1 LIG1 0.5133 19 O 4.5933 -0.3234 -5.2576 O.3 1 LIG1 -0.4310 20 C 3.8572 0.2915 -6.3068 C.3 1 LIG1 0.1009 21 C 2.9937 -0.7919 -6.9632 C.3 1 LIG1 -0.0279 22 C 5.5294 -1.5595 -3.1921 C.3 1 LIG1 0.2502 23 O 2.8412 -2.4407 -0.4379 O.3 1 LIG1 -0.3786 24 C 2.9896 -3.8488 -0.4776 C.3 1 LIG1 0.0369 25 C 6.3967 -2.2603 -2.1271 C.3 1 LIG1 0.0102 26 O 6.4066 1.0829 -5.4177 O.2 1 LIG1 -0.2027 27 C 3.0061 1.4389 -5.7396 C.3 1 LIG1 -0.0279 28 O 0.2621 5.8229 -0.9955 O.2 1 LIG1 -0.2683 29 N 0.0107 5.7909 -4.6064 N.2 1 LIG1 -0.0779 30 O 1.2195 5.1465 -4.9087 O.2 1 LIG1 -0.3964 31 N -1.8525 7.9118 -3.5091 N.ar 1 LIG1 -0.2233 32 C -1.5142 6.6450 -3.0157 C.ar 1 LIG1 0.1067 33 C -2.4939 6.1064 -2.2094 C.ar 1 LIG1 0.0067 34 S -3.8462 7.1869 -2.0062 S.2 1 LIG1 -0.0604 35 C -3.0349 8.3327 -3.0605 C.ar 1 LIG1 0.1562 36 N -3.6029 9.5528 -3.3810 N.pl3 1 LIG1 -0.3375 37 C 1.3387 5.0824 -6.3177 C.3 1 LIG1 0.1072 38 H 1.6042 2.5224 0.2689 H 1 LIG1 0.0644 39 H 2.6632 4.4703 -0.6197 H 1 LIG1 0.0622 40 H 0.1689 -0.0910 -0.0408 H 1 LIG1 0.0424 41 H -0.3274 -0.5194 -1.6666 H 1 LIG1 0.0424 42 H 1.5742 4.2268 -3.3559 H 1 LIG1 0.1499 43 H 0.9060 -2.3822 -1.0856 H 1 LIG1 0.0607 44 H 2.0812 -2.3245 -2.3742 H 1 LIG1 0.0607 45 H 4.5384 0.6859 -7.0623 H 1 LIG1 0.0729 46 H 2.4108 -0.3820 -7.7883 H 1 LIG1 0.0265 47 H 3.6130 -1.5954 -7.3629 H 1 LIG1 0.0265 48 H 2.2980 -1.2311 -6.2473 H 1 LIG1 0.0265 49 H 5.2797 -2.2889 -3.9642 H 1 LIG1 0.1205 50 H 3.7373 -4.1584 0.2525 H 1 LIG1 0.0524 51 H 2.0527 -4.3523 -0.2360 H 1 LIG1 0.0524 52 H 3.3236 -4.1808 -1.4615 H 1 LIG1 0.0524 53 H 7.2633 -2.7148 -2.6075 H 1 LIG1 0.0301 54 H 6.7550 -1.5609 -1.3729 H 1 LIG1 0.0301 55 H 5.8197 -3.0460 -1.6389 H 1 LIG1 0.0301 56 H 2.3826 1.8850 -6.5145 H 1 LIG1 0.0265 57 H 2.3505 1.0910 -4.9402 H 1 LIG1 0.0265 58 H 3.6357 2.2303 -5.3340 H 1 LIG1 0.0265 59 H -2.4998 5.1443 -1.7180 H 1 LIG1 0.0716 60 H -4.5003 9.8314 -3.0114 H 1 LIG1 0.1442 61 H -3.1294 10.2082 -3.9857 H 1 LIG1 0.1442 62 H 2.2743 4.5893 -6.5815 H 1 LIG1 0.0687 63 H 0.5220 4.5089 -6.7591 H 1 LIG1 0.0687 64 H 1.3488 6.0794 -6.7613 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4688 1.1190 0.3803 S.3 1 LIG1 -0.1311 2 C 0.8976 -0.5907 -0.0838 C.3 1 LIG1 0.0210 3 C 2.2864 -0.8099 -0.6997 C.2 1 LIG1 -0.0060 4 C 3.0717 0.2046 -1.1584 C.2 1 LIG1 0.1244 5 C 1.2337 2.0018 -1.0109 C.3 1 LIG1 0.1042 6 N 2.6113 1.5196 -1.0619 N.am 1 LIG1 -0.2489 7 C 3.1605 2.7820 -0.9520 C.2 1 LIG1 0.2440 8 C 1.7756 3.4264 -0.8580 C.3 1 LIG1 0.1286 9 N 1.4859 4.2572 -2.0190 N.am 1 LIG1 -0.2963 10 C 0.2985 4.8016 -2.3149 C.2 1 LIG1 0.2684 11 C 0.2337 5.5384 -3.6619 C.2 1 LIG1 0.1897 12 O 4.3049 3.1804 -0.9390 O.2 1 LIG1 -0.2731 13 C 2.6545 -2.2897 -0.7964 C.3 1 LIG1 0.0714 14 C 4.3464 -0.0268 -1.8816 C.2 1 LIG1 0.3567 15 O 4.1735 -0.8915 -2.9263 O.3 1 LIG1 -0.4205 16 O 5.3988 0.5451 -1.5945 O.2 1 LIG1 -0.2434 17 O 5.7840 0.0940 -4.3924 O.3 1 LIG1 -0.3941 18 C 4.9942 0.9758 -5.0982 C.2 1 LIG1 0.5133 19 O 3.7641 0.4512 -5.3323 O.3 1 LIG1 -0.4310 20 C 2.7271 1.2450 -5.8931 C.3 1 LIG1 0.1009 21 C 1.9127 0.3629 -6.8459 C.3 1 LIG1 -0.0279 22 C 5.2248 -1.0843 -3.8512 C.3 1 LIG1 0.2502 23 O 3.9281 -2.5454 -0.2256 O.3 1 LIG1 -0.3786 24 C 4.3101 -3.9052 -0.3330 C.3 1 LIG1 0.0369 25 C 6.3624 -1.9056 -3.2130 C.3 1 LIG1 0.0102 26 O 5.3751 2.0898 -5.4562 O.2 1 LIG1 -0.2027 27 C 1.8722 1.8081 -4.7495 C.3 1 LIG1 -0.0279 28 O -0.6757 4.7103 -1.5662 O.2 1 LIG1 -0.2683 29 N 1.1321 5.6950 -4.5628 N.2 1 LIG1 -0.0779 30 O 2.3729 5.0886 -4.3196 O.2 1 LIG1 -0.3964 31 N -1.2904 7.5490 -4.0682 N.ar 1 LIG1 -0.2233 32 C -1.0820 6.1734 -3.9095 C.ar 1 LIG1 0.1067 33 C -2.2338 5.4334 -4.0621 C.ar 1 LIG1 0.0067 34 S -3.6229 6.4397 -4.3706 S.2 1 LIG1 -0.0604 35 C -2.5689 7.8429 -4.3043 C.ar 1 LIG1 0.1562 36 N -3.0545 9.1251 -4.4892 N.pl3 1 LIG1 -0.3375 37 C 3.1697 5.2416 -5.4795 C.3 1 LIG1 0.1072 38 H 0.6825 1.8261 -1.9364 H 1 LIG1 0.0644 39 H 1.5381 3.8841 0.1034 H 1 LIG1 0.0622 40 H 0.7950 -1.2011 0.8138 H 1 LIG1 0.0424 41 H 0.1539 -0.9473 -0.7969 H 1 LIG1 0.0424 42 H 2.2329 4.3961 -2.6884 H 1 LIG1 0.1499 43 H 1.9130 -2.8916 -0.2688 H 1 LIG1 0.0607 44 H 2.6171 -2.6068 -1.8392 H 1 LIG1 0.0607 45 H 3.1427 2.0721 -6.4703 H 1 LIG1 0.0729 46 H 1.1008 0.9280 -7.3042 H 1 LIG1 0.0265 47 H 2.5397 -0.0260 -7.6486 H 1 LIG1 0.0265 48 H 1.4750 -0.4876 -6.3222 H 1 LIG1 0.0265 49 H 4.8039 -1.6623 -4.6755 H 1 LIG1 0.1205 50 H 5.2973 -4.0437 0.1076 H 1 LIG1 0.0524 51 H 3.6108 -4.5545 0.1953 H 1 LIG1 0.0524 52 H 4.3603 -4.2197 -1.3762 H 1 LIG1 0.0524 53 H 6.8703 -1.3470 -2.4276 H 1 LIG1 0.0301 54 H 5.9614 -2.8272 -2.7912 H 1 LIG1 0.0301 55 H 7.0961 -2.1648 -3.9766 H 1 LIG1 0.0301 56 H 1.0711 2.4421 -5.1300 H 1 LIG1 0.0265 57 H 1.4199 1.0075 -4.1637 H 1 LIG1 0.0265 58 H 2.4777 2.4106 -4.0730 H 1 LIG1 0.0265 59 H -2.3506 4.3611 -4.0044 H 1 LIG1 0.0716 60 H -4.0346 9.3000 -4.6570 H 1 LIG1 0.1442 61 H -2.4440 9.9281 -4.4436 H 1 LIG1 0.1442 62 H 4.1417 4.7762 -5.3162 H 1 LIG1 0.0687 63 H 2.7095 4.7578 -6.3426 H 1 LIG1 0.0687 64 H 3.3359 6.2946 -5.7122 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.6691 1.8724 -6.8037 S.3 1 LIG1 -0.1311 2 C 1.6271 0.0664 -6.5852 C.3 1 LIG1 0.0210 3 C 2.0676 -0.4743 -5.2187 C.2 1 LIG1 -0.0060 4 C 2.1567 0.3014 -4.0991 C.2 1 LIG1 0.1244 5 C 1.0524 2.3869 -5.1734 C.3 1 LIG1 0.1042 6 N 1.8668 1.6660 -4.1964 N.am 1 LIG1 -0.2489 7 C 2.3049 2.8156 -3.5687 C.2 1 LIG1 0.2440 8 C 1.5209 3.7007 -4.5440 C.3 1 LIG1 0.1286 9 N 0.4234 4.4279 -3.9179 N.am 1 LIG1 -0.2963 10 C 0.5293 5.6429 -3.3597 C.2 1 LIG1 0.2684 11 C -0.7574 6.1745 -2.7177 C.2 1 LIG1 0.1897 12 O 3.0502 2.9975 -2.6299 O.2 1 LIG1 -0.2731 13 C 2.2635 -1.9897 -5.2494 C.3 1 LIG1 0.0714 14 C 2.5263 -0.2151 -2.7508 C.2 1 LIG1 0.3567 15 O 3.5057 -1.1660 -2.8067 O.3 1 LIG1 -0.4205 16 O 2.0240 0.2232 -1.7137 O.2 1 LIG1 -0.2434 17 O 4.5413 -0.7043 -0.7050 O.3 1 LIG1 -0.3941 18 C 5.5624 0.1432 -1.0774 C.2 1 LIG1 0.5133 19 O 6.0374 -0.1730 -2.3092 O.3 1 LIG1 -0.4310 20 C 7.0075 0.6426 -2.9513 C.3 1 LIG1 0.1009 21 C 7.8577 -0.2623 -3.8504 C.3 1 LIG1 -0.0279 22 C 4.0585 -1.6739 -1.6094 C.3 1 LIG1 0.2502 23 O 1.4246 -2.6390 -4.3068 O.3 1 LIG1 -0.3786 24 C 1.6203 -4.0417 -4.2799 C.3 1 LIG1 0.0369 25 C 3.0360 -2.5569 -0.8659 C.3 1 LIG1 0.0102 26 O 5.9708 1.0639 -0.3707 O.2 1 LIG1 -0.2027 27 C 6.2937 1.7439 -3.7507 C.3 1 LIG1 -0.0279 28 O 1.5835 6.2803 -3.3397 O.2 1 LIG1 -0.2683 29 N -1.9730 5.8457 -2.9517 N.2 1 LIG1 -0.0779 30 O -2.1691 4.8940 -3.9630 O.2 1 LIG1 -0.3964 31 N -1.2237 8.4602 -1.6697 N.ar 1 LIG1 -0.2233 32 C -0.5199 7.2496 -1.7198 C.ar 1 LIG1 0.1067 33 C 0.3879 7.1186 -0.6905 C.ar 1 LIG1 0.0067 34 S 0.4226 8.5233 0.3406 S.2 1 LIG1 -0.0604 35 C -0.8341 9.2346 -0.6574 C.ar 1 LIG1 0.1562 36 N -1.3553 10.4871 -0.3861 N.pl3 1 LIG1 -0.3375 37 C -3.5619 4.6693 -4.0817 C.3 1 LIG1 0.1072 38 H -0.0169 2.1913 -5.0711 H 1 LIG1 0.0644 39 H 2.1323 4.2987 -5.2216 H 1 LIG1 0.0622 40 H 0.6085 -0.2757 -6.7697 H 1 LIG1 0.0424 41 H 2.2532 -0.3646 -7.3670 H 1 LIG1 0.0424 42 H -0.4879 3.9895 -3.9075 H 1 LIG1 0.1499 43 H 2.0276 -2.3763 -6.2422 H 1 LIG1 0.0607 44 H 3.3143 -2.2252 -5.0763 H 1 LIG1 0.0607 45 H 7.6658 1.1009 -2.2116 H 1 LIG1 0.0729 46 H 8.6287 0.3107 -4.3659 H 1 LIG1 0.0265 47 H 8.3560 -1.0359 -3.2655 H 1 LIG1 0.0265 48 H 7.2464 -0.7568 -4.6060 H 1 LIG1 0.0265 49 H 4.9007 -2.3009 -1.9062 H 1 LIG1 0.1205 50 H 0.9576 -4.4892 -3.5393 H 1 LIG1 0.0524 51 H 1.3967 -4.4909 -5.2483 H 1 LIG1 0.0524 52 H 2.6466 -4.2902 -4.0062 H 1 LIG1 0.0524 53 H 2.2073 -1.9702 -0.4714 H 1 LIG1 0.0301 54 H 2.6439 -3.3178 -1.5405 H 1 LIG1 0.0301 55 H 3.5275 -3.0557 -0.0305 H 1 LIG1 0.0301 56 H 7.0100 2.3641 -4.2896 H 1 LIG1 0.0265 57 H 5.6009 1.3203 -4.4788 H 1 LIG1 0.0265 58 H 5.7233 2.3993 -3.0925 H 1 LIG1 0.0265 59 H 1.0431 6.2859 -0.4790 H 1 LIG1 0.0716 60 H -1.0206 11.0424 0.3880 H 1 LIG1 0.1442 61 H -2.0730 10.8931 -0.9686 H 1 LIG1 0.1442 62 H -3.7469 3.9320 -4.8629 H 1 LIG1 0.0687 63 H -3.9827 4.2842 -3.1514 H 1 LIG1 0.0687 64 H -4.0898 5.5848 -4.3538 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.0533 3.3764 -5.2755 S.3 1 LIG1 -0.1311 2 C 1.8631 1.8594 -5.8653 C.3 1 LIG1 0.0210 3 C 2.6003 1.0113 -4.8206 C.2 1 LIG1 -0.0060 4 C 2.9625 1.4781 -3.5870 C.2 1 LIG1 0.1244 5 C 2.3150 3.9421 -4.0863 C.3 1 LIG1 0.1042 6 N 2.6044 2.7856 -3.2385 N.am 1 LIG1 -0.2489 7 C 2.1040 3.3851 -2.0984 C.2 1 LIG1 0.2440 8 C 1.9524 4.7278 -2.8211 C.3 1 LIG1 0.1286 9 N 0.5802 5.2181 -2.8438 N.am 1 LIG1 -0.2963 10 C 0.0331 6.0285 -1.9265 C.2 1 LIG1 0.2684 11 C -1.4488 6.3527 -2.1519 C.2 1 LIG1 0.1897 12 O 1.8734 2.9565 -0.9879 O.2 1 LIG1 -0.2731 13 C 2.9653 -0.3526 -5.4006 C.3 1 LIG1 0.0714 14 C 3.7374 0.7090 -2.5605 C.2 1 LIG1 0.3567 15 O 3.6437 -0.6459 -2.7051 O.3 1 LIG1 -0.4205 16 O 4.3886 1.2677 -1.6745 O.2 1 LIG1 -0.2434 17 O 5.5760 -1.2611 -1.4350 O.3 1 LIG1 -0.3941 18 C 6.5548 -1.4492 -2.3829 C.2 1 LIG1 0.5133 19 O 6.0301 -1.8446 -3.5726 O.3 1 LIG1 -0.4310 20 C 6.8805 -2.0726 -4.6916 C.3 1 LIG1 0.1009 21 C 6.2105 -3.1043 -5.6060 C.3 1 LIG1 -0.0279 22 C 4.2222 -1.5028 -1.7429 C.3 1 LIG1 0.2502 23 O 1.9896 -1.3141 -5.0337 O.3 1 LIG1 -0.3786 24 C 2.3584 -2.6358 -5.3822 C.3 1 LIG1 0.0369 25 C 3.4228 -1.4348 -0.4269 C.3 1 LIG1 0.0102 26 O 7.7511 -1.2659 -2.1597 O.2 1 LIG1 -0.2027 27 C 7.1534 -0.7498 -5.4265 C.3 1 LIG1 -0.0279 28 O 0.6610 6.4651 -0.9605 O.2 1 LIG1 -0.2683 29 N -2.1368 6.2871 -3.2305 N.2 1 LIG1 -0.0779 30 O -1.4369 5.9048 -4.3839 O.2 1 LIG1 -0.3964 31 N -2.9555 7.9832 -0.8826 N.ar 1 LIG1 -0.2233 32 C -2.1376 6.8464 -0.9317 C.ar 1 LIG1 0.1067 33 C -2.0858 6.1753 0.2715 C.ar 1 LIG1 0.0067 34 S -3.0179 6.9709 1.5107 S.2 1 LIG1 -0.0604 35 C -3.4749 8.1850 0.3281 C.ar 1 LIG1 0.1562 36 N -4.3062 9.2413 0.6556 N.pl3 1 LIG1 -0.3375 37 C -2.3609 5.8471 -5.4545 C.3 1 LIG1 0.1072 38 H 3.1951 4.3350 -4.5976 H 1 LIG1 0.0644 39 H 2.7002 5.4800 -2.5645 H 1 LIG1 0.0622 40 H 1.0986 1.2506 -6.3492 H 1 LIG1 0.0424 41 H 2.5796 2.1395 -6.6379 H 1 LIG1 0.0424 42 H -0.0042 4.9255 -3.6164 H 1 LIG1 0.1499 43 H 3.0210 -0.2916 -6.4887 H 1 LIG1 0.0607 44 H 3.9638 -0.6535 -5.0874 H 1 LIG1 0.0607 45 H 7.8274 -2.4950 -4.3518 H 1 LIG1 0.0729 46 H 6.8592 -3.3618 -6.4435 H 1 LIG1 0.0265 47 H 5.9889 -4.0240 -5.0640 H 1 LIG1 0.0265 48 H 5.2769 -2.7222 -6.0178 H 1 LIG1 0.0265 49 H 4.1430 -2.5141 -2.1451 H 1 LIG1 0.1205 50 H 1.5435 -3.3183 -5.1416 H 1 LIG1 0.0524 51 H 2.5696 -2.7231 -6.4488 H 1 LIG1 0.0524 52 H 3.2363 -2.9540 -4.8191 H 1 LIG1 0.0524 53 H 3.5230 -0.4605 0.0512 H 1 LIG1 0.0301 54 H 2.3680 -1.6272 -0.6245 H 1 LIG1 0.0301 55 H 3.7908 -2.1947 0.2628 H 1 LIG1 0.0301 56 H 7.7984 -0.9105 -6.2904 H 1 LIG1 0.0265 57 H 6.2300 -0.2925 -5.7815 H 1 LIG1 0.0265 58 H 7.6514 -0.0302 -4.7762 H 1 LIG1 0.0265 59 H -1.5515 5.2662 0.5069 H 1 LIG1 0.0716 60 H -4.6707 9.3569 1.5901 H 1 LIG1 0.1442 61 H -4.5618 9.9383 -0.0287 H 1 LIG1 0.1442 62 H -1.8426 5.5495 -6.3661 H 1 LIG1 0.0687 63 H -3.1462 5.1143 -5.2618 H 1 LIG1 0.0687 64 H -2.8228 6.8194 -5.6333 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.2119 3.6437 -1.4312 S.3 1 LIG1 -0.1311 2 C 2.4588 2.6110 -0.6035 C.3 1 LIG1 0.0210 3 C 3.1804 1.5735 -1.4722 C.2 1 LIG1 -0.0060 4 C 3.1987 1.6142 -2.8370 C.2 1 LIG1 0.1244 5 C 2.0850 3.9529 -3.0042 C.3 1 LIG1 0.1042 6 N 2.4976 2.6353 -3.4876 N.am 1 LIG1 -0.2489 7 C 1.6969 2.6981 -4.6118 C.2 1 LIG1 0.2440 8 C 1.3538 4.1636 -4.3383 C.3 1 LIG1 0.1286 9 N -0.0788 4.3862 -4.1918 N.am 1 LIG1 -0.2963 10 C -0.6414 5.5661 -3.8916 C.2 1 LIG1 0.2684 11 C -2.1622 5.5252 -3.7238 C.2 1 LIG1 0.1897 12 O 1.3992 1.8698 -5.4456 O.2 1 LIG1 -0.2731 13 C 3.9660 0.5925 -0.6091 C.3 1 LIG1 0.0714 14 C 3.9313 0.6497 -3.7133 C.2 1 LIG1 0.3567 15 O 4.0467 -0.6024 -3.1694 O.3 1 LIG1 -0.4205 16 O 4.3645 0.9724 -4.8221 O.2 1 LIG1 -0.2434 17 O 5.7968 -1.4363 -4.5470 O.3 1 LIG1 -0.3941 18 C 6.9227 -1.3468 -3.7638 C.2 1 LIG1 0.5133 19 O 6.6769 -1.7573 -2.4911 O.3 1 LIG1 -0.4310 20 C 7.7399 -1.8603 -1.5482 C.3 1 LIG1 0.1009 21 C 7.7118 -0.6508 -0.6042 C.3 1 LIG1 -0.0279 22 C 4.5378 -1.6656 -3.9591 C.3 1 LIG1 0.2502 23 O 3.1744 -0.5489 -0.3253 O.3 1 LIG1 -0.3786 24 C 3.8987 -1.5656 0.3416 C.3 1 LIG1 0.0369 25 C 3.5438 -2.0025 -5.0901 C.3 1 LIG1 0.0102 26 O 8.0154 -0.9834 -4.1977 O.2 1 LIG1 -0.2027 27 C 7.5980 -3.1916 -0.8002 C.3 1 LIG1 -0.0279 28 O 0.0099 6.5985 -3.7241 O.2 1 LIG1 -0.2683 29 N -3.0064 4.7282 -4.2630 N.2 1 LIG1 -0.0779 30 O -2.4728 3.7995 -5.1685 O.2 1 LIG1 -0.3964 31 N -3.8077 7.3895 -3.1249 N.ar 1 LIG1 -0.2233 32 C -2.6888 6.5961 -2.8385 C.ar 1 LIG1 0.1067 33 C -2.1508 6.8630 -1.5973 C.ar 1 LIG1 0.0067 34 S -2.9968 8.1449 -0.7738 S.2 1 LIG1 -0.0604 35 C -4.0833 8.2535 -2.1482 C.ar 1 LIG1 0.1562 36 N -5.1258 9.1624 -2.1801 N.pl3 1 LIG1 -0.3375 37 C -3.5402 3.0089 -5.6581 C.3 1 LIG1 0.1072 38 H 2.9189 4.6421 -2.8635 H 1 LIG1 0.0644 39 H 1.8562 4.8774 -4.9932 H 1 LIG1 0.0622 40 H 3.2107 3.2710 -0.1702 H 1 LIG1 0.0424 41 H 1.9653 2.1051 0.2270 H 1 LIG1 0.0424 42 H -0.6924 3.5949 -4.3342 H 1 LIG1 0.1499 43 H 4.9026 0.3181 -1.0927 H 1 LIG1 0.0607 44 H 4.2592 1.0752 0.3245 H 1 LIG1 0.0607 45 H 8.7041 -1.8763 -2.0580 H 1 LIG1 0.0729 46 H 8.5476 -0.6841 0.0948 H 1 LIG1 0.0265 47 H 7.7844 0.2836 -1.1615 H 1 LIG1 0.0265 48 H 6.7937 -0.6224 -0.0185 H 1 LIG1 0.0265 49 H 4.6046 -2.5347 -3.3031 H 1 LIG1 0.1205 50 H 4.6943 -1.9508 -0.2956 H 1 LIG1 0.0524 51 H 4.3355 -1.2001 1.2719 H 1 LIG1 0.0524 52 H 3.2324 -2.3938 0.5820 H 1 LIG1 0.0524 53 H 3.4861 -1.2037 -5.8290 H 1 LIG1 0.0301 54 H 3.8663 -2.9121 -5.5973 H 1 LIG1 0.0301 55 H 2.5514 -2.1729 -4.6718 H 1 LIG1 0.0301 56 H 8.4062 -3.3227 -0.0804 H 1 LIG1 0.0265 57 H 6.6558 -3.2487 -0.2560 H 1 LIG1 0.0265 58 H 7.6337 -4.0326 -1.4931 H 1 LIG1 0.0265 59 H -1.3059 6.3887 -1.1191 H 1 LIG1 0.0716 60 H -5.2920 9.8030 -1.4175 H 1 LIG1 0.1442 61 H -5.7449 9.2216 -2.9755 H 1 LIG1 0.1442 62 H -3.1549 2.2752 -6.3662 H 1 LIG1 0.0687 63 H -4.0356 2.4669 -4.8508 H 1 LIG1 0.0687 64 H -4.2804 3.6194 -6.1778 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0817 2.6497 0.2882 S.3 1 LIG1 -0.1311 2 C 2.0688 0.8453 0.5219 C.3 1 LIG1 0.0210 3 C 2.5353 -0.0081 -0.6647 C.2 1 LIG1 -0.0060 4 C 2.6277 0.4688 -1.9403 C.2 1 LIG1 0.1244 5 C 1.4787 2.7345 -1.4238 C.3 1 LIG1 0.1042 6 N 2.3160 1.8100 -2.1857 N.am 1 LIG1 -0.2489 7 C 2.7392 2.7762 -3.0776 C.2 1 LIG1 0.2440 8 C 1.9380 3.8610 -2.3552 C.3 1 LIG1 0.1286 9 N 0.8555 4.3993 -3.1686 N.am 1 LIG1 -0.2963 10 C -0.0744 5.2622 -2.7341 C.2 1 LIG1 0.2684 11 C -1.1219 5.6731 -3.7774 C.2 1 LIG1 0.1897 12 O 3.4864 2.7335 -4.0313 O.2 1 LIG1 -0.2731 13 C 2.7533 -1.4653 -0.2587 C.3 1 LIG1 0.0714 14 C 3.0230 -0.3581 -3.1155 C.2 1 LIG1 0.3567 15 O 4.0160 -1.2478 -2.8173 O.3 1 LIG1 -0.4205 16 O 2.5279 -0.1992 -4.2334 O.2 1 LIG1 -0.2434 17 O 5.0729 -1.3012 -4.9580 O.3 1 LIG1 -0.3941 18 C 6.0748 -0.3687 -4.7968 C.2 1 LIG1 0.5133 19 O 6.5392 -0.3636 -3.5211 O.3 1 LIG1 -0.4310 20 C 7.4853 0.6049 -3.0903 C.3 1 LIG1 0.1009 21 C 6.7397 1.8513 -2.5884 C.3 1 LIG1 -0.0279 22 C 4.5926 -2.0258 -3.8465 C.3 1 LIG1 0.2502 23 O 1.9368 -2.3419 -1.0195 O.3 1 LIG1 -0.3786 24 C 2.1527 -3.7041 -0.6962 C.3 1 LIG1 0.0369 25 C 3.5937 -3.0835 -4.3580 C.3 1 LIG1 0.0102 26 O 6.4767 0.3582 -5.7046 O.2 1 LIG1 -0.2027 27 C 8.3423 -0.0349 -1.9920 C.3 1 LIG1 -0.0279 28 O -0.1013 5.6841 -1.5767 O.2 1 LIG1 -0.2683 29 N -1.0761 5.5844 -5.0545 N.2 1 LIG1 -0.0779 30 O 0.1087 5.0653 -5.5958 O.2 1 LIG1 -0.3964 31 N -2.8926 7.5100 -3.6065 N.ar 1 LIG1 -0.2233 32 C -2.3313 6.2980 -3.1833 C.ar 1 LIG1 0.1067 33 C -3.0622 5.6921 -2.1837 C.ar 1 LIG1 0.0067 34 S -4.4452 6.6416 -1.7113 S.2 1 LIG1 -0.0604 35 C -3.9922 7.8277 -2.9236 C.ar 1 LIG1 0.1562 36 N -4.7353 8.9763 -3.1294 N.pl3 1 LIG1 -0.3375 37 C -0.0302 5.0456 -7.0045 C.3 1 LIG1 0.1072 38 H 0.4141 2.5003 -1.4845 H 1 LIG1 0.0644 39 H 2.5424 4.6170 -1.8516 H 1 LIG1 0.0622 40 H 2.6904 0.6314 1.3918 H 1 LIG1 0.0424 41 H 1.0527 0.5417 0.7756 H 1 LIG1 0.0424 42 H 0.8192 4.1245 -4.1419 H 1 LIG1 0.1499 43 H 3.8097 -1.7176 -0.3583 H 1 LIG1 0.0607 44 H 2.5097 -1.5989 0.7965 H 1 LIG1 0.0607 45 H 8.1433 0.8840 -3.9146 H 1 LIG1 0.0729 46 H 7.4368 2.6004 -2.2126 H 1 LIG1 0.0265 47 H 6.1636 2.3132 -3.3902 H 1 LIG1 0.0265 48 H 6.0474 1.6023 -1.7832 H 1 LIG1 0.0265 49 H 5.4401 -2.5448 -3.3960 H 1 LIG1 0.1205 50 H 3.1861 -3.9950 -0.8896 H 1 LIG1 0.0524 51 H 1.9220 -3.9034 0.3511 H 1 LIG1 0.0524 52 H 1.5067 -4.3323 -1.3093 H 1 LIG1 0.0524 53 H 2.7617 -2.6276 -4.8933 H 1 LIG1 0.0301 54 H 4.1041 -3.7644 -5.0394 H 1 LIG1 0.0301 55 H 3.2041 -3.6610 -3.5199 H 1 LIG1 0.0301 56 H 9.0952 0.6634 -1.6260 H 1 LIG1 0.0265 57 H 7.7316 -0.3443 -1.1430 H 1 LIG1 0.0265 58 H 8.8630 -0.9162 -2.3674 H 1 LIG1 0.0265 59 H -2.8688 4.7500 -1.6919 H 1 LIG1 0.0716 60 H -5.5571 9.1797 -2.5793 H 1 LIG1 0.1442 61 H -4.4646 9.6578 -3.8235 H 1 LIG1 0.1442 62 H 0.8784 4.6455 -7.4544 H 1 LIG1 0.0687 63 H -0.8634 4.4119 -7.3125 H 1 LIG1 0.0687 64 H -0.1866 6.0499 -7.4020 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 4.9911 3.4025 0.5014 S.3 1 LIG1 -0.1311 2 C 5.8800 1.9599 -0.1789 C.3 1 LIG1 0.0210 3 C 5.0329 0.7950 -0.7133 C.2 1 LIG1 -0.0060 4 C 3.6816 0.8626 -0.8752 C.2 1 LIG1 0.1244 5 C 3.5238 3.4057 -0.5740 C.3 1 LIG1 0.1042 6 N 3.0220 2.0356 -0.5176 N.am 1 LIG1 -0.2489 7 C 1.8050 2.3905 0.0319 C.2 1 LIG1 0.2440 8 C 2.1583 3.8837 -0.0628 C.3 1 LIG1 0.1286 9 N 1.3921 4.6581 -1.0545 N.am 1 LIG1 -0.2963 10 C 1.0869 4.3396 -2.3292 C.2 1 LIG1 0.2684 11 C 0.3092 5.4021 -3.1139 C.2 1 LIG1 0.1897 12 O 0.8564 1.7405 0.4150 O.2 1 LIG1 -0.2731 13 C 5.8891 -0.4101 -1.0996 C.3 1 LIG1 0.0714 14 C 2.8811 -0.1743 -1.5768 C.2 1 LIG1 0.3567 15 O 3.4823 -0.5700 -2.7399 O.3 1 LIG1 -0.4205 16 O 1.7810 -0.5610 -1.1794 O.2 1 LIG1 -0.2434 17 O 1.4933 -0.9646 -3.9978 O.3 1 LIG1 -0.3941 18 C 1.3333 0.2262 -4.6736 C.2 1 LIG1 0.5133 19 O 2.5326 0.7576 -5.0242 O.3 1 LIG1 -0.4310 20 C 2.6084 2.0270 -5.6597 C.3 1 LIG1 0.1009 21 C 3.8761 2.7282 -5.1582 C.3 1 LIG1 -0.0279 22 C 2.7831 -1.4091 -3.6358 C.3 1 LIG1 0.2502 23 O 5.3605 -1.6167 -0.5715 O.3 1 LIG1 -0.3786 24 C 6.1090 -2.7549 -0.9596 C.3 1 LIG1 0.0369 25 C 2.6561 -2.8339 -3.0600 C.3 1 LIG1 0.0102 26 O 0.2341 0.7181 -4.9276 O.2 1 LIG1 -0.2027 27 C 2.6042 1.8465 -7.1839 C.3 1 LIG1 -0.0279 28 O 1.4167 3.2760 -2.8562 O.2 1 LIG1 -0.2683 29 N -0.1396 6.5438 -2.7481 N.2 1 LIG1 -0.0779 30 O 0.0721 6.8919 -1.4068 O.2 1 LIG1 -0.3964 31 N 0.7906 5.5388 -5.6205 N.ar 1 LIG1 -0.2233 32 C 0.1007 5.0070 -4.5247 C.ar 1 LIG1 0.1067 33 C -0.8195 4.0460 -4.8778 C.ar 1 LIG1 0.0067 34 S -0.8367 3.7596 -6.5968 S.2 1 LIG1 -0.0604 35 C 0.4123 4.9822 -6.7712 C.ar 1 LIG1 0.1562 36 N 0.9382 5.3112 -8.0076 N.pl3 1 LIG1 -0.3375 37 C -0.4875 8.1758 -1.1993 C.3 1 LIG1 0.1072 38 H 3.7802 3.7352 -1.5822 H 1 LIG1 0.0644 39 H 2.2353 4.3861 0.9017 H 1 LIG1 0.0622 40 H 6.5091 2.3129 -0.9964 H 1 LIG1 0.0424 41 H 6.5503 1.5955 0.6000 H 1 LIG1 0.0424 42 H 1.0551 5.5610 -0.7448 H 1 LIG1 0.1499 43 H 5.9820 -0.4559 -2.1854 H 1 LIG1 0.0607 44 H 6.9006 -0.2833 -0.7107 H 1 LIG1 0.0607 45 H 1.7538 2.6405 -5.3752 H 1 LIG1 0.0729 46 H 3.9647 3.7268 -5.5866 H 1 LIG1 0.0265 47 H 3.8608 2.8339 -4.0731 H 1 LIG1 0.0265 48 H 4.7718 2.1663 -5.4242 H 1 LIG1 0.0265 49 H 3.3884 -1.4602 -4.5421 H 1 LIG1 0.1205 50 H 5.6577 -3.6515 -0.5351 H 1 LIG1 0.0524 51 H 6.1216 -2.8665 -2.0446 H 1 LIG1 0.0524 52 H 7.1373 -2.6926 -0.6015 H 1 LIG1 0.0524 53 H 1.9944 -2.8626 -2.1952 H 1 LIG1 0.0301 54 H 2.2486 -3.4981 -3.8224 H 1 LIG1 0.0301 55 H 3.6390 -3.2039 -2.7683 H 1 LIG1 0.0301 56 H 2.6790 2.8089 -7.6902 H 1 LIG1 0.0265 57 H 3.4404 1.2288 -7.5124 H 1 LIG1 0.0265 58 H 1.6829 1.3698 -7.5196 H 1 LIG1 0.0265 59 H -1.4738 3.4782 -4.2325 H 1 LIG1 0.0716 60 H 0.5641 4.9156 -8.8580 H 1 LIG1 0.1442 61 H 1.6017 6.0659 -8.1061 H 1 LIG1 0.1442 62 H -0.3383 8.4754 -0.1621 H 1 LIG1 0.0687 63 H -0.0115 8.9239 -1.8355 H 1 LIG1 0.0687 64 H -1.5607 8.1779 -1.3972 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 4.0170 4.0819 -0.7614 S.3 1 LIG1 -0.1311 2 C 5.3783 2.8855 -0.6257 C.3 1 LIG1 0.0210 3 C 5.0372 1.4513 -1.0348 C.2 1 LIG1 -0.0060 4 C 3.7689 0.9549 -1.0286 C.2 1 LIG1 0.1244 5 C 2.6849 3.0868 -0.0070 C.3 1 LIG1 0.1042 6 N 2.6984 1.7881 -0.6854 N.am 1 LIG1 -0.2489 7 C 1.3837 1.8835 -1.0968 C.2 1 LIG1 0.2440 8 C 1.2114 3.2410 -0.4048 C.3 1 LIG1 0.1286 9 N 1.0149 4.3355 -1.3488 N.am 1 LIG1 -0.2963 10 C -0.1149 4.5833 -2.0285 C.2 1 LIG1 0.2684 11 C 0.0442 5.6322 -3.1262 C.2 1 LIG1 0.1897 12 O 0.6960 1.1689 -1.7942 O.2 1 LIG1 -0.2731 13 C 6.2869 0.6269 -1.3297 C.3 1 LIG1 0.0714 14 C 3.4437 -0.4255 -1.4626 C.2 1 LIG1 0.3567 15 O 4.0418 -0.7170 -2.6562 O.3 1 LIG1 -0.4205 16 O 2.6654 -1.1572 -0.8481 O.2 1 LIG1 -0.2434 17 O 2.2628 -2.0522 -3.5440 O.3 1 LIG1 -0.3941 18 C 1.5097 -1.1131 -4.2174 C.2 1 LIG1 0.5133 19 O 2.2804 -0.0886 -4.6653 O.3 1 LIG1 -0.4310 20 C 1.6842 1.0890 -5.1946 C.3 1 LIG1 0.1009 21 C 2.5681 2.2816 -4.8070 C.3 1 LIG1 -0.0279 22 C 3.6522 -1.8698 -3.3714 C.3 1 LIG1 0.2502 23 O 6.6883 0.8069 -2.6772 O.3 1 LIG1 -0.3786 24 C 7.8140 0.0184 -3.0196 C.3 1 LIG1 0.0369 25 C 4.2187 -3.1317 -2.6935 C.3 1 LIG1 0.0102 26 O 0.2911 -1.2026 -4.3639 O.2 1 LIG1 -0.2027 27 C 1.5219 0.9569 -6.7154 C.3 1 LIG1 -0.0279 28 O -1.1718 3.9789 -1.8415 O.2 1 LIG1 -0.2683 29 N 0.7603 6.6919 -3.0978 N.2 1 LIG1 -0.0779 30 O 1.4181 6.9355 -1.8826 O.2 1 LIG1 -0.3964 31 N -1.3695 6.3427 -5.1377 N.ar 1 LIG1 -0.2233 32 C -0.7635 5.3572 -4.3464 C.ar 1 LIG1 0.1067 33 C -0.9270 4.0895 -4.8664 C.ar 1 LIG1 0.0067 34 S -1.8724 4.0888 -6.3296 S.2 1 LIG1 -0.0604 35 C -1.9967 5.8343 -6.1981 C.ar 1 LIG1 0.1562 36 N -2.6859 6.5859 -7.1330 N.pl3 1 LIG1 -0.3375 37 C 2.2013 8.1041 -2.0399 C.3 1 LIG1 0.1072 38 H 2.8238 3.0035 1.0721 H 1 LIG1 0.0644 39 H 0.5348 3.2520 0.4508 H 1 LIG1 0.0622 40 H 6.1976 3.2533 -1.2442 H 1 LIG1 0.0424 41 H 5.7362 2.8749 0.4040 H 1 LIG1 0.0424 42 H 1.8216 4.9073 -1.5609 H 1 LIG1 0.1499 43 H 7.0880 0.9369 -0.6566 H 1 LIG1 0.0607 44 H 6.1206 -0.4309 -1.1230 H 1 LIG1 0.0607 45 H 0.7027 1.2406 -4.7435 H 1 LIG1 0.0729 46 H 2.1416 3.2189 -5.1651 H 1 LIG1 0.0265 47 H 2.6715 2.3596 -3.7251 H 1 LIG1 0.0265 48 H 3.5694 2.1857 -5.2278 H 1 LIG1 0.0265 49 H 4.0971 -1.7763 -4.3633 H 1 LIG1 0.1205 50 H 8.0869 0.2018 -4.0587 H 1 LIG1 0.0524 51 H 8.6741 0.2661 -2.3962 H 1 LIG1 0.0524 52 H 7.5966 -1.0451 -2.9120 H 1 LIG1 0.0524 53 H 4.0332 -3.9997 -3.3266 H 1 LIG1 0.0301 54 H 5.2952 -3.0256 -2.5563 H 1 LIG1 0.0301 55 H 3.7521 -3.3080 -1.7249 H 1 LIG1 0.0301 56 H 1.0713 1.8551 -7.1383 H 1 LIG1 0.0265 57 H 2.4841 0.8021 -7.2043 H 1 LIG1 0.0265 58 H 0.8781 0.1148 -6.9707 H 1 LIG1 0.0265 59 H -0.5537 3.1535 -4.4780 H 1 LIG1 0.0716 60 H -3.1636 6.1534 -7.9103 H 1 LIG1 0.1442 61 H -2.7670 7.5882 -7.0421 H 1 LIG1 0.1442 62 H 2.7258 8.3188 -1.1089 H 1 LIG1 0.0687 63 H 2.9496 7.9773 -2.8240 H 1 LIG1 0.0687 64 H 1.5807 8.9684 -2.2821 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9869 2.0869 1.1847 N.am 1 LIG1 -0.2708 2 C 0.4240 2.3122 0.9294 C.3 1 LIG1 0.1005 3 C -0.8649 2.0761 2.5523 C.2 1 LIG1 0.2402 4 CA 0.6344 2.3738 2.4514 C.3 1 LIG1 0.1279 5 C 3.4581 0.0750 3.5220 C.ar 1 LIG1 0.1060 6 C 4.6916 0.0174 4.2281 C.ar 1 LIG1 0.1271 7 CA -1.8618 1.3914 0.2692 C.3 1 LIG1 0.1379 8 S 0.7807 0.8924 -0.1694 S.3 1 LIG1 -0.1273 9 C 2.8033 1.3041 2.9680 C.2 1 LIG1 0.2502 10 N 4.9778 -1.2416 4.5301 N.ar 1 LIG1 -0.0772 11 C -0.9414 0.2672 -0.3193 C.3 1 LIG1 0.0417 12 N 1.4636 1.2850 2.9524 N.am 1 LIG1 -0.2976 13 C 5.5852 1.0957 4.6544 C.ar 1 LIG1 0.0227 14 O 3.9473 -2.0288 3.9924 O.2 1 LIG1 -0.3586 15 C 3.0454 -1.2194 3.3760 C.ar 1 LIG1 0.1469 16 C -2.4344 2.4063 -0.7338 C.2 1 LIG1 0.3269 17 O -1.6541 1.8123 3.4333 O.2 1 LIG1 -0.2734 18 O 3.4738 2.2688 2.6029 O.2 1 LIG1 -0.2700 19 C 6.8863 1.2428 4.1151 C.ar 1 LIG1 0.0503 20 O -1.5704 3.1645 -1.4695 O.3 1 LIG1 -0.4793 21 OXT -3.6496 2.5340 -0.8609 O.2 1 LIG1 -0.2489 22 CL 7.4847 0.1629 2.9043 Cl 1 LIG1 -0.0829 23 C -1.0714 -0.9999 0.5470 C.3 1 LIG1 -0.0484 24 C -1.2405 -0.1135 -1.7850 C.3 1 LIG1 -0.0484 25 C 5.1279 2.0175 5.6206 C.ar 1 LIG1 -0.0510 26 H 0.6220 3.2612 0.4288 H 1 LIG1 0.0640 27 C 1.8869 -1.8853 2.7102 C.3 1 LIG1 -0.0029 28 C 7.7138 2.2965 4.5527 C.ar 1 LIG1 -0.0427 29 C 5.9574 3.0692 6.0541 C.ar 1 LIG1 -0.0610 30 C 7.2522 3.2079 5.5212 C.ar 1 LIG1 -0.0603 31 HA 0.9279 3.3645 2.8020 H 1 LIG1 0.0622 32 HA -2.6977 0.9538 0.8175 H 1 LIG1 0.0631 33 H 0.9869 0.4648 3.2971 H 1 LIG1 0.1499 34 H -2.0231 3.7567 -2.0497 H 1 LIG1 0.2951 35 H -0.3880 -1.7813 0.2130 H 1 LIG1 0.0244 36 H -0.8460 -0.7962 1.5939 H 1 LIG1 0.0244 37 H -2.0822 -1.4065 0.5031 H 1 LIG1 0.0244 38 H -0.6178 -0.9489 -2.1066 H 1 LIG1 0.0244 39 H -2.2813 -0.4130 -1.9125 H 1 LIG1 0.0244 40 H -1.0401 0.7076 -2.4732 H 1 LIG1 0.0244 41 H 4.1346 1.9176 6.0336 H 1 LIG1 0.0625 42 H 1.7724 -1.5265 1.6874 H 1 LIG1 0.0309 43 H 2.0237 -2.9662 2.6721 H 1 LIG1 0.0309 44 H 0.9614 -1.6818 3.2485 H 1 LIG1 0.0309 45 H 8.7058 2.4095 4.1406 H 1 LIG1 0.0632 46 H 5.5998 3.7692 6.7949 H 1 LIG1 0.0618 47 H 7.8898 4.0145 5.8520 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5866 1.0258 0.6873 N.am 1 LIG1 -0.2708 2 C 0.7668 1.5246 0.7902 C.3 1 LIG1 0.1005 3 C -0.6729 0.6366 2.0035 C.2 1 LIG1 0.2402 4 CA 0.6548 1.3426 2.3115 C.3 1 LIG1 0.1279 5 C 3.8057 -0.3309 3.6094 C.ar 1 LIG1 0.1060 6 C 4.9577 -0.1521 4.4248 C.ar 1 LIG1 0.1271 7 CA -1.4534 1.3461 -0.4263 C.3 1 LIG1 0.1379 8 S 0.5872 3.1023 -0.1047 S.3 1 LIG1 -0.1273 9 C 2.9498 0.7517 3.0237 C.2 1 LIG1 0.2502 10 N 5.4824 -1.3318 4.7265 N.ar 1 LIG1 -0.0772 11 C -1.1214 2.8447 -0.7379 C.3 1 LIG1 0.0417 12 N 1.6594 0.4348 2.8496 N.am 1 LIG1 -0.2976 13 C 5.5588 1.0738 4.9527 C.ar 1 LIG1 0.0227 14 O 4.6948 -2.2991 4.0829 O.2 1 LIG1 -0.3586 15 C 3.6948 -1.6776 3.4031 C.ar 1 LIG1 0.1469 16 C -2.9361 0.9720 -0.2381 C.2 1 LIG1 0.3269 17 O -1.5274 0.0528 2.6342 O.2 1 LIG1 -0.2734 18 O 3.4160 1.8624 2.7736 O.2 1 LIG1 -0.2700 19 C 6.8341 1.5205 4.5291 C.ar 1 LIG1 0.0503 20 O -3.6109 1.4457 0.8489 O.3 1 LIG1 -0.4793 21 OXT -3.4976 0.2491 -1.0574 O.2 1 LIG1 -0.2489 22 CL 7.7444 0.6475 3.3461 Cl 1 LIG1 -0.0829 23 C -1.1649 3.1032 -2.2530 C.3 1 LIG1 -0.0484 24 C -2.0253 3.8639 -0.0132 C.3 1 LIG1 -0.0484 25 C 4.8389 1.8326 5.9004 C.ar 1 LIG1 -0.0510 26 H 1.4949 0.8716 0.3044 H 1 LIG1 0.0640 27 C 2.7645 -2.5511 2.6274 C.3 1 LIG1 -0.0029 28 C 7.3760 2.7076 5.0618 C.ar 1 LIG1 -0.0427 29 C 5.3834 3.0184 6.4291 C.ar 1 LIG1 -0.0610 30 C 6.6539 3.4554 6.0110 C.ar 1 LIG1 -0.0603 31 HA 0.5584 2.2855 2.8521 H 1 LIG1 0.0622 32 HA -1.0833 0.7340 -1.2500 H 1 LIG1 0.0631 33 H 1.3499 -0.4902 3.1096 H 1 LIG1 0.1499 34 H -4.5055 1.1435 0.8721 H 1 LIG1 0.2951 35 H -0.8832 4.1302 -2.4876 H 1 LIG1 0.0244 36 H -0.4787 2.4459 -2.7879 H 1 LIG1 0.0244 37 H -2.1648 2.9344 -2.6540 H 1 LIG1 0.0244 38 H -1.6735 4.8831 -0.1761 H 1 LIG1 0.0244 39 H -3.0545 3.8227 -0.3704 H 1 LIG1 0.0244 40 H -2.0341 3.6931 1.0639 H 1 LIG1 0.0244 41 H 3.8625 1.5036 6.2254 H 1 LIG1 0.0625 42 H 2.5944 -2.1473 1.6292 H 1 LIG1 0.0309 43 H 3.1719 -3.5563 2.5166 H 1 LIG1 0.0309 44 H 1.8009 -2.6320 3.1304 H 1 LIG1 0.0309 45 H 8.3482 3.0491 4.7379 H 1 LIG1 0.0632 46 H 4.8260 3.5924 7.1548 H 1 LIG1 0.0618 47 H 7.0730 4.3653 6.4150 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4170 1.5576 1.4184 N.am 1 LIG1 -0.2708 2 C 0.1544 0.3399 0.8722 C.3 1 LIG1 0.1005 3 C -0.3278 1.1695 2.7318 C.2 1 LIG1 0.2402 4 CA 0.1498 -0.2301 2.3009 C.3 1 LIG1 0.1279 5 C 3.7739 -0.6653 3.4746 C.ar 1 LIG1 0.1060 6 C 4.8348 -0.0636 4.2071 C.ar 1 LIG1 0.1271 7 CA -1.2634 2.4581 0.6745 C.3 1 LIG1 0.1379 8 S -1.0858 -0.0359 -0.4131 S.3 1 LIG1 -0.1273 9 C 2.6245 0.0450 2.8256 C.2 1 LIG1 0.2502 10 N 5.6906 -0.9954 4.6044 N.ar 1 LIG1 -0.0772 11 C -2.1054 1.4830 -0.2175 C.3 1 LIG1 0.0417 12 N 1.4672 -0.6427 2.8057 N.am 1 LIG1 -0.2976 13 C 5.0495 1.3375 4.5756 C.ar 1 LIG1 0.0227 14 O 5.2147 -2.2184 4.1061 O.2 1 LIG1 -0.3586 15 C 4.0635 -1.9997 3.4167 C.ar 1 LIG1 0.1469 16 C -0.3739 3.4728 -0.0625 C.2 1 LIG1 0.3269 17 O -0.6315 1.7219 3.7668 O.2 1 LIG1 -0.2734 18 O 2.7594 1.1926 2.4032 O.2 1 LIG1 -0.2700 19 C 6.1562 2.0772 4.0916 C.ar 1 LIG1 0.0503 20 O 0.5988 3.0094 -0.9003 O.3 1 LIG1 -0.4793 21 OXT -0.5353 4.6784 0.1097 O.2 1 LIG1 -0.2489 22 CL 7.3111 1.3695 3.0164 Cl 1 LIG1 -0.0829 23 C -3.3958 1.1000 0.5313 C.3 1 LIG1 -0.0484 24 C -2.4925 2.0447 -1.6022 C.3 1 LIG1 -0.0484 25 C 4.1157 1.9674 5.4267 C.ar 1 LIG1 -0.0510 26 H 1.1405 0.4908 0.4308 H 1 LIG1 0.0640 27 C 3.4209 -3.1904 2.7853 C.3 1 LIG1 -0.0029 28 C 6.3216 3.4246 4.4709 C.ar 1 LIG1 -0.0427 29 C 4.2838 3.3138 5.8015 C.ar 1 LIG1 -0.0610 30 C 5.3890 4.0427 5.3251 C.ar 1 LIG1 -0.0603 31 HA -0.6075 -1.0054 2.4210 H 1 LIG1 0.0622 32 HA -1.9097 3.0091 1.3596 H 1 LIG1 0.0631 33 H 1.4959 -1.5658 3.2124 H 1 LIG1 0.1499 34 H 1.0931 3.7118 -1.2934 H 1 LIG1 0.2951 35 H -3.9754 0.3641 -0.0270 H 1 LIG1 0.0244 36 H -3.1794 0.6689 1.5094 H 1 LIG1 0.0244 37 H -4.0341 1.9698 0.6898 H 1 LIG1 0.0244 38 H -3.1380 1.3493 -2.1396 H 1 LIG1 0.0244 39 H -3.0320 2.9880 -1.5106 H 1 LIG1 0.0244 40 H -1.6219 2.2153 -2.2354 H 1 LIG1 0.0244 41 H 3.2636 1.4149 5.7956 H 1 LIG1 0.0625 42 H 3.0999 -2.9647 1.7682 H 1 LIG1 0.0309 43 H 4.1142 -4.0305 2.7383 H 1 LIG1 0.0309 44 H 2.5476 -3.5060 3.3559 H 1 LIG1 0.0309 45 H 7.1650 3.9889 4.1009 H 1 LIG1 0.0632 46 H 3.5645 3.7870 6.4538 H 1 LIG1 0.0618 47 H 5.5194 5.0761 5.6110 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8405 1.0249 0.9792 N.am 1 LIG1 -0.2708 2 C -0.5103 -0.3848 0.9917 C.3 1 LIG1 0.1005 3 C -0.7975 1.1789 2.3474 C.2 1 LIG1 0.2402 4 CA -0.3684 -0.2920 2.5196 C.3 1 LIG1 0.1279 5 C 3.3187 -0.4990 3.5740 C.ar 1 LIG1 0.1060 6 C 4.3536 0.0618 4.3725 C.ar 1 LIG1 0.1271 7 CA -0.7129 1.8387 -0.2134 C.3 1 LIG1 0.1379 8 S 0.8262 -0.4079 -0.2503 S.3 1 LIG1 -0.1273 9 C 2.0835 0.2012 3.0950 C.2 1 LIG1 0.2502 10 N 5.3089 -0.8373 4.5657 N.ar 1 LIG1 -0.0772 11 C 0.5573 1.2753 -0.9440 C.3 1 LIG1 0.0417 12 N 0.9973 -0.5875 2.9838 N.am 1 LIG1 -0.2976 13 C 4.4588 1.3890 4.9813 C.ar 1 LIG1 0.0227 14 O 4.9250 -1.9899 3.8623 O.2 1 LIG1 -0.3586 15 C 3.7285 -1.7636 3.2575 C.ar 1 LIG1 0.1469 16 C -0.7829 3.3607 0.0179 C.2 1 LIG1 0.3269 17 O -0.9676 2.1369 3.0704 O.2 1 LIG1 -0.2734 18 O 2.1069 1.4101 2.8739 O.2 1 LIG1 -0.2700 19 C 5.4456 2.3198 4.5748 C.ar 1 LIG1 0.0503 20 O 0.1014 3.9467 0.8758 O.3 1 LIG1 -0.4793 21 OXT -1.6325 4.0332 -0.5611 O.2 1 LIG1 -0.2489 22 CL 6.5729 1.9434 3.3187 Cl 1 LIG1 -0.0829 23 C 0.2996 1.1770 -2.4569 C.3 1 LIG1 -0.0484 24 C 1.8545 2.0748 -0.7020 C.3 1 LIG1 -0.0484 25 C 3.5398 1.7504 5.9899 C.ar 1 LIG1 -0.0510 26 H -1.3437 -1.0158 0.6783 H 1 LIG1 0.0640 27 C 3.1722 -2.8730 2.4271 C.3 1 LIG1 -0.0029 28 C 5.5096 3.5885 5.1855 C.ar 1 LIG1 -0.0427 29 C 3.6063 3.0193 6.5962 C.ar 1 LIG1 -0.0610 30 C 4.5934 3.9385 6.1953 C.ar 1 LIG1 -0.0603 31 HA -1.1155 -0.9060 3.0232 H 1 LIG1 0.0622 32 HA -1.5903 1.5829 -0.8089 H 1 LIG1 0.0631 33 H 1.1454 -1.5529 3.2373 H 1 LIG1 0.1499 34 H -0.0407 4.8769 0.9561 H 1 LIG1 0.2951 35 H 1.1537 0.7420 -2.9770 H 1 LIG1 0.0244 36 H -0.5670 0.5513 -2.6726 H 1 LIG1 0.0244 37 H 0.1138 2.1604 -2.8902 H 1 LIG1 0.0244 38 H 2.7122 1.5740 -1.1521 H 1 LIG1 0.0244 39 H 1.8049 3.0733 -1.1372 H 1 LIG1 0.0244 40 H 2.0674 2.1819 0.3608 H 1 LIG1 0.0244 41 H 2.7783 1.0504 6.3018 H 1 LIG1 0.0625 42 H 2.7922 -2.4941 1.4781 H 1 LIG1 0.0309 43 H 3.9363 -3.6189 2.2074 H 1 LIG1 0.0309 44 H 2.3539 -3.3716 2.9464 H 1 LIG1 0.0309 45 H 6.2615 4.2989 4.8748 H 1 LIG1 0.0632 46 H 2.8996 3.2870 7.3680 H 1 LIG1 0.0618 47 H 4.6455 4.9127 6.6588 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3787 2.2977 0.3046 N.am 1 LIG1 -0.2708 2 C 0.9971 1.8919 0.0983 C.3 1 LIG1 0.1005 3 C -0.1335 2.9621 1.4865 C.2 1 LIG1 0.2402 4 CA 1.3570 2.6217 1.4018 C.3 1 LIG1 0.1279 5 C 3.2692 0.3374 3.7532 C.ar 1 LIG1 0.1060 6 C 4.4573 0.2095 4.5249 C.ar 1 LIG1 0.1271 7 CA -1.4798 1.5804 -0.3063 C.3 1 LIG1 0.1379 8 S 0.7684 0.0904 -0.1226 S.3 1 LIG1 -0.1273 9 C 3.0473 1.2738 2.6043 C.2 1 LIG1 0.2502 10 N 4.3035 -0.7466 5.4308 N.ar 1 LIG1 -0.0772 11 C -1.0689 0.0751 -0.1838 C.3 1 LIG1 0.0417 12 N 1.7907 1.7147 2.4569 N.am 1 LIG1 -0.2976 13 C 5.7072 0.9690 4.4643 C.ar 1 LIG1 0.0227 14 O 3.0196 -1.2808 5.2384 O.2 1 LIG1 -0.3586 15 C 2.4141 -0.6240 4.2136 C.ar 1 LIG1 0.1469 16 C -2.8907 1.9792 0.1689 C.2 1 LIG1 0.3269 17 O -0.8621 3.5024 2.2903 O.2 1 LIG1 -0.2734 18 O 3.9822 1.6321 1.8894 O.2 1 LIG1 -0.2700 19 C 6.9262 0.3684 4.0659 C.ar 1 LIG1 0.0503 20 O -3.2163 1.8508 1.4873 O.3 1 LIG1 -0.4793 21 OXT -3.7092 2.4169 -0.6359 O.2 1 LIG1 -0.2489 22 CL 6.9999 -1.2978 3.6089 Cl 1 LIG1 -0.0829 23 C -1.5580 -0.6174 1.1050 C.3 1 LIG1 -0.0484 24 C -1.5467 -0.7196 -1.4103 C.3 1 LIG1 -0.0484 25 C 5.6886 2.3395 4.8019 C.ar 1 LIG1 -0.0510 26 H 1.4460 2.3452 -0.7869 H 1 LIG1 0.0640 27 C 1.0430 -1.0796 3.8372 C.3 1 LIG1 -0.0029 28 C 8.1068 1.1369 4.0201 C.ar 1 LIG1 -0.0427 29 C 6.8700 3.1038 4.7536 C.ar 1 LIG1 -0.0610 30 C 8.0806 2.5016 4.3642 C.ar 1 LIG1 -0.0603 31 HA 2.0136 3.4788 1.2438 H 1 LIG1 0.0622 32 HA -1.4295 1.8566 -1.3605 H 1 LIG1 0.0631 33 H 1.0863 1.3938 3.1047 H 1 LIG1 0.1499 34 H -4.0977 2.1396 1.6660 H 1 LIG1 0.2951 35 H -1.1283 -1.6151 1.2000 H 1 LIG1 0.0244 36 H -1.2714 -0.0539 1.9933 H 1 LIG1 0.0244 37 H -2.6415 -0.7369 1.1167 H 1 LIG1 0.0244 38 H -1.2164 -1.7578 -1.3620 H 1 LIG1 0.0244 39 H -2.6348 -0.7215 -1.4809 H 1 LIG1 0.0244 40 H -1.1561 -0.2951 -2.3356 H 1 LIG1 0.0244 41 H 4.7626 2.8087 5.1011 H 1 LIG1 0.0625 42 H 0.3005 -0.3216 4.0861 H 1 LIG1 0.0309 43 H 0.9833 -1.2762 2.7669 H 1 LIG1 0.0309 44 H 0.7761 -1.9974 4.3614 H 1 LIG1 0.0309 45 H 9.0364 0.6791 3.7151 H 1 LIG1 0.0632 46 H 6.8468 4.1515 5.0149 H 1 LIG1 0.0618 47 H 8.9879 3.0865 4.3259 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5035 1.0625 0.6603 N.am 1 LIG1 -0.2708 2 C 0.2559 1.6108 1.7659 C.3 1 LIG1 0.1005 3 C -0.3941 -0.2428 1.0660 C.2 1 LIG1 0.2402 4 CA 0.2731 0.2003 2.3753 C.3 1 LIG1 0.1279 5 C 3.8217 -0.6142 3.4479 C.ar 1 LIG1 0.1060 6 C 5.0472 -0.0414 3.8887 C.ar 1 LIG1 0.1271 7 CA -1.4523 1.8150 -0.1245 C.3 1 LIG1 0.1379 8 S -0.8579 2.9638 2.2747 S.3 1 LIG1 -0.1273 9 C 2.4674 0.0263 3.5028 C.2 1 LIG1 0.2502 10 N 6.0354 -0.9089 3.7180 N.ar 1 LIG1 -0.0772 11 C -2.1062 2.7626 0.9387 C.3 1 LIG1 0.0417 12 N 1.6203 -0.3331 2.5287 N.am 1 LIG1 -0.2976 13 C 5.3256 1.2923 4.4250 C.ar 1 LIG1 0.0227 14 O 5.4603 -2.0757 3.1904 O.2 1 LIG1 -0.3586 15 C 4.1222 -1.8850 3.0443 C.ar 1 LIG1 0.1469 16 C -0.7059 2.4938 -1.2846 C.2 1 LIG1 0.3269 17 O -0.7916 -1.2809 0.5838 O.2 1 LIG1 -0.2734 18 O 2.1979 0.8652 4.3613 O.2 1 LIG1 -0.2700 19 C 5.7686 1.4844 5.7564 C.ar 1 LIG1 0.0503 20 O 0.3534 3.3060 -1.0004 O.3 1 LIG1 -0.4793 21 OXT -1.0561 2.2982 -2.4457 O.2 1 LIG1 -0.2489 22 CL 5.9871 0.1489 6.8330 Cl 1 LIG1 -0.0829 23 C -2.5335 4.1439 0.3984 C.3 1 LIG1 -0.0484 24 C -3.3438 2.0703 1.5403 C.3 1 LIG1 -0.0484 25 C 5.1332 2.4149 3.5910 C.ar 1 LIG1 -0.0510 26 H 1.2339 1.9901 1.4626 H 1 LIG1 0.0640 27 C 3.3323 -3.0366 2.5153 C.3 1 LIG1 -0.0029 28 C 6.0228 2.7866 6.2319 C.ar 1 LIG1 -0.0427 29 C 5.3869 3.7140 4.0705 C.ar 1 LIG1 -0.0610 30 C 5.8342 3.9001 5.3915 C.ar 1 LIG1 -0.0603 31 HA -0.3546 0.1089 3.2631 H 1 LIG1 0.0622 32 HA -2.1977 1.1410 -0.5497 H 1 LIG1 0.0631 33 H 1.9272 -1.0106 1.8462 H 1 LIG1 0.1499 34 H 0.7423 3.6685 -1.7813 H 1 LIG1 0.2951 35 H -3.0471 4.7224 1.1669 H 1 LIG1 0.0244 36 H -1.6812 4.7415 0.0753 H 1 LIG1 0.0244 37 H -3.2151 4.0452 -0.4472 H 1 LIG1 0.0244 38 H -3.7851 2.6691 2.3379 H 1 LIG1 0.0244 39 H -4.1136 1.9101 0.7848 H 1 LIG1 0.0244 40 H -3.0931 1.0978 1.9652 H 1 LIG1 0.0244 41 H 4.7889 2.2800 2.5759 H 1 LIG1 0.0625 42 H 3.0407 -2.8620 1.4797 H 1 LIG1 0.0309 43 H 3.9126 -3.9589 2.5508 H 1 LIG1 0.0309 44 H 2.4267 -3.1885 3.1027 H 1 LIG1 0.0309 45 H 6.3595 2.9332 7.2477 H 1 LIG1 0.0632 46 H 5.2379 4.5670 3.4249 H 1 LIG1 0.0618 47 H 6.0288 4.8960 5.7615 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1130 1.5461 1.0204 N.am 1 LIG1 -0.2708 2 C 0.3681 0.2073 0.7450 C.3 1 LIG1 0.1005 3 C -0.0567 1.4230 2.3905 C.2 1 LIG1 0.2402 4 CA 0.2478 -0.0803 2.2506 C.3 1 LIG1 0.1279 5 C 3.7451 -0.7242 3.6845 C.ar 1 LIG1 0.1060 6 C 4.8476 -0.1308 4.3602 C.ar 1 LIG1 0.1271 7 CA -0.7678 2.3569 0.0166 C.3 1 LIG1 0.1379 8 S -0.8374 -0.2989 -0.5255 S.3 1 LIG1 -0.1273 9 C 2.7187 -0.0111 2.8571 C.2 1 LIG1 0.2502 10 N 5.5634 -1.0708 4.9623 N.ar 1 LIG1 -0.0772 11 C -1.6529 1.3326 -0.7709 C.3 1 LIG1 0.0417 12 N 1.4847 -0.5479 2.8924 N.am 1 LIG1 -0.2976 13 C 5.2256 1.2781 4.4903 C.ar 1 LIG1 0.0227 14 O 4.9536 -2.2981 4.6588 O.2 1 LIG1 -0.3586 15 C 3.8644 -2.0720 3.8772 C.ar 1 LIG1 0.1469 16 C -1.4534 3.6332 0.5404 C.2 1 LIG1 0.3269 17 O -0.2695 2.1993 3.2966 O.2 1 LIG1 -0.2734 18 O 3.0133 1.0168 2.2486 O.2 1 LIG1 -0.2700 19 C 6.4344 1.7814 3.9500 C.ar 1 LIG1 0.0503 20 O -2.3880 3.5312 1.5292 O.3 1 LIG1 -0.4793 21 OXT -1.1539 4.7293 0.0734 O.2 1 LIG1 -0.2489 22 CL 7.5278 0.7591 3.0840 Cl 1 LIG1 -0.0829 23 C -3.0959 1.1955 -0.2421 C.3 1 LIG1 -0.0484 24 C -1.6837 1.6848 -2.2673 C.3 1 LIG1 -0.0484 25 C 4.3496 2.1578 5.1625 C.ar 1 LIG1 -0.0510 26 H 1.3829 0.1952 0.3445 H 1 LIG1 0.0640 27 C 3.0980 -3.2720 3.4277 C.3 1 LIG1 -0.0029 28 C 6.7563 3.1457 4.0972 C.ar 1 LIG1 -0.0427 29 C 4.6743 3.5201 5.3056 C.ar 1 LIG1 -0.0610 30 C 5.8798 4.0143 4.7746 C.ar 1 LIG1 -0.0603 31 HA -0.6075 -0.7201 2.4705 H 1 LIG1 0.0622 32 HA 0.0388 2.6882 -0.6389 H 1 LIG1 0.0631 33 H 1.3821 -1.3789 3.4556 H 1 LIG1 0.1499 34 H -2.7302 4.3741 1.7835 H 1 LIG1 0.2951 35 H -3.6236 0.3884 -0.7513 H 1 LIG1 0.0244 36 H -3.1093 0.9683 0.8246 H 1 LIG1 0.0244 37 H -3.6767 2.1043 -0.4014 H 1 LIG1 0.0244 38 H -2.2529 0.9486 -2.8357 H 1 LIG1 0.0244 39 H -2.1433 2.6595 -2.4343 H 1 LIG1 0.0244 40 H -0.6784 1.7168 -2.6885 H 1 LIG1 0.0244 41 H 3.4213 1.7864 5.5718 H 1 LIG1 0.0625 42 H 2.8439 -3.1968 2.3703 H 1 LIG1 0.0309 43 H 3.6801 -4.1832 3.5677 H 1 LIG1 0.0309 44 H 2.1723 -3.3735 3.9940 H 1 LIG1 0.0309 45 H 7.6775 3.5296 3.6841 H 1 LIG1 0.0632 46 H 3.9979 4.1853 5.8222 H 1 LIG1 0.0618 47 H 6.1304 5.0593 4.8827 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CLOXACILLIN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2541 2.4030 0.5412 N.am 1 LIG1 -0.2708 2 C -0.5062 1.5308 1.6731 C.3 1 LIG1 0.1005 3 C 0.8412 3.0157 1.0982 C.2 1 LIG1 0.2402 4 CA 0.6784 2.1968 2.3870 C.3 1 LIG1 0.1279 5 C 3.8560 0.4084 3.4505 C.ar 1 LIG1 0.1060 6 C 4.7542 0.2051 4.5349 C.ar 1 LIG1 0.1271 7 CA -0.6117 2.0679 -0.8180 C.3 1 LIG1 0.1379 8 S -0.4915 -0.0957 0.8358 S.3 1 LIG1 -0.1273 9 C 2.8892 1.5437 3.2943 C.2 1 LIG1 0.2502 10 N 5.4823 -0.8816 4.3181 N.ar 1 LIG1 -0.0772 11 C -0.3382 0.5258 -0.8879 C.3 1 LIG1 0.0417 12 N 1.7644 1.2541 2.6260 N.am 1 LIG1 -0.2976 13 C 4.9284 0.9689 5.7715 C.ar 1 LIG1 0.0227 14 O 5.0896 -1.3861 3.0685 O.2 1 LIG1 -0.3586 15 C 4.1160 -0.5893 2.5531 C.ar 1 LIG1 0.1469 16 C -2.0581 2.5217 -1.0746 C.2 1 LIG1 0.3269 17 O 1.6431 3.8043 0.6470 O.2 1 LIG1 -0.2734 18 O 3.1133 2.6409 3.8035 O.2 1 LIG1 -0.2700 19 C 6.1140 1.6961 6.0373 C.ar 1 LIG1 0.0503 20 O -3.0473 2.0647 -0.2529 O.3 1 LIG1 -0.4793 21 OXT -2.3122 3.2886 -2.0001 O.2 1 LIG1 -0.2489 22 CL 7.4172 1.7359 4.9013 Cl 1 LIG1 -0.0829 23 C -1.2861 -0.2592 -1.8195 C.3 1 LIG1 -0.0484 24 C 1.1094 0.2901 -1.3581 C.3 1 LIG1 -0.0484 25 C 3.8789 0.9865 6.7152 C.ar 1 LIG1 -0.0510 26 H -1.4660 1.7226 2.1553 H 1 LIG1 0.0640 27 C 3.5931 -0.9545 1.2031 C.3 1 LIG1 -0.0029 28 C 6.2403 2.4197 7.2403 C.ar 1 LIG1 -0.0427 29 C 4.0088 1.7115 7.9151 C.ar 1 LIG1 -0.0610 30 C 5.1912 2.4272 8.1788 C.ar 1 LIG1 -0.0603 31 HA 0.3712 2.7659 3.2658 H 1 LIG1 0.0622 32 HA 0.0366 2.6038 -1.5133 H 1 LIG1 0.0631 33 H 1.6470 0.3209 2.2591 H 1 LIG1 0.1499 34 H -3.8946 2.4059 -0.4939 H 1 LIG1 0.2951 35 H -0.9938 -1.3079 -1.8806 H 1 LIG1 0.0244 36 H -2.3173 -0.2426 -1.4669 H 1 LIG1 0.0244 37 H -1.2704 0.1444 -2.8325 H 1 LIG1 0.0244 38 H 1.3694 -0.7686 -1.3309 H 1 LIG1 0.0244 39 H 1.2542 0.6388 -2.3811 H 1 LIG1 0.0244 40 H 1.8258 0.8184 -0.7292 H 1 LIG1 0.0244 41 H 2.9679 0.4399 6.5189 H 1 LIG1 0.0625 42 H 3.6830 -0.1130 0.5167 H 1 LIG1 0.0309 43 H 4.1483 -1.7920 0.7801 H 1 LIG1 0.0309 44 H 2.5430 -1.2413 1.2568 H 1 LIG1 0.0309 45 H 7.1442 2.9754 7.4426 H 1 LIG1 0.0632 46 H 3.2012 1.7185 8.6323 H 1 LIG1 0.0618 47 H 5.2924 2.9846 9.0985 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 am 3 1 7 1 4 2 8 1 5 2 4 1 6 2 26 1 7 3 4 1 8 3 17 2 9 4 12 1 10 4 31 1 11 5 9 1 12 5 6 ar 13 5 15 ar 14 6 10 ar 15 6 13 1 16 7 11 1 17 7 16 1 18 7 32 1 19 8 11 1 20 9 12 am 21 9 18 2 22 10 14 ar 23 11 23 1 24 11 24 1 25 12 33 1 26 13 19 ar 27 13 25 ar 28 14 15 ar 29 15 27 1 30 16 20 1 31 16 21 2 32 19 22 1 33 19 28 ar 34 20 34 1 35 23 35 1 36 23 36 1 37 23 37 1 38 24 38 1 39 24 39 1 40 24 40 1 41 25 29 ar 42 25 41 1 43 27 42 1 44 27 43 1 45 27 44 1 46 28 30 ar 47 28 45 1 48 29 30 ar 49 29 46 1 50 30 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1972 2.0647 -0.6195 S.3 1 LIG1 -0.1310 2 O -0.8624 -0.6079 2.7426 O.2 1 LIG1 -0.2731 3 O 4.6083 2.7544 0.7678 O.3 1 LIG1 -0.4603 4 O 2.3070 -1.1265 3.0039 O.3 1 LIG1 -0.4763 5 O -3.6594 -1.3722 0.6555 O.2 1 LIG1 -0.2737 6 OXT 2.7045 0.8554 4.0299 O.2 1 LIG1 -0.2437 7 O 6.0086 4.0175 2.0720 O.2 1 LIG1 -0.2512 8 N 0.7147 0.2208 1.1800 N.am 1 LIG1 -0.2489 9 N -2.2137 0.2131 -0.0550 N.am 1 LIG1 -0.3002 10 N -4.4101 1.5918 -1.2053 N.3 1 LIG1 -0.3163 11 C 0.2649 0.2875 -0.2102 C.3 1 LIG1 0.1042 12 CA -0.9767 -0.5163 0.1936 C.3 1 LIG1 0.1284 13 C -0.4542 -0.3619 1.6277 C.2 1 LIG1 0.2440 14 CA 1.8104 0.8315 1.8005 C.2 1 LIG1 0.1252 15 C 2.3639 1.9411 1.2348 C.2 1 LIG1 0.0056 16 C 1.8678 2.5470 -0.0850 C.3 1 LIG1 0.0220 17 C 3.5998 2.6698 1.7630 C.3 1 LIG1 0.1166 18 C -3.4469 -0.2452 0.2083 C.2 1 LIG1 0.2350 19 C 2.3241 0.2383 3.0371 C.2 1 LIG1 0.3515 20 CA -4.6226 0.7125 -0.0521 C.3 1 LIG1 0.1079 21 C -4.7856 1.4577 1.2334 C.ar 1 LIG1 -0.0219 22 C -3.9816 2.5766 1.5680 C.ar 1 LIG1 -0.0566 23 C -5.7608 1.0536 2.1755 C.ar 1 LIG1 -0.0566 24 C 5.7368 3.4330 1.0233 C.2 1 LIG1 0.3043 25 C -4.1442 3.2614 2.7876 C.ar 1 LIG1 -0.0614 26 C -5.9316 1.7329 3.3972 C.ar 1 LIG1 -0.0614 27 C -5.1221 2.8401 3.7052 C.ar 1 LIG1 -0.0617 28 C 6.7021 3.4192 -0.1542 C.3 1 LIG1 0.0332 29 H 0.9163 -0.2519 -0.8995 H 1 LIG1 0.0644 30 HA -0.9656 -1.5348 -0.1977 H 1 LIG1 0.0622 31 H -2.1324 1.1458 -0.4349 H 1 LIG1 0.1496 32 H 2.5659 2.2673 -0.8743 H 1 LIG1 0.0424 33 H 1.8895 3.6349 -0.0144 H 1 LIG1 0.0424 34 H 3.3003 3.6758 2.0603 H 1 LIG1 0.0746 35 H 4.0332 2.1948 2.6396 H 1 LIG1 0.0746 36 HA -5.5104 0.1117 -0.2551 H 1 LIG1 0.0605 37 H1 -4.5018 2.5648 -0.9502 H 1 LIG1 0.1192 38 H2 -5.0859 1.4182 -1.9355 H 1 LIG1 0.1192 39 H 2.6046 -1.5054 3.8165 H 1 LIG1 0.2954 40 H -3.2181 2.9144 0.8825 H 1 LIG1 0.0621 41 H -6.3899 0.2021 1.9604 H 1 LIG1 0.0621 42 H -3.5161 4.1091 3.0187 H 1 LIG1 0.0618 43 H -6.6833 1.4019 4.0986 H 1 LIG1 0.0618 44 H -5.2493 3.3625 4.6420 H 1 LIG1 0.0618 45 H 7.6032 3.9851 0.0830 H 1 LIG1 0.0342 46 H 6.9900 2.3959 -0.3955 H 1 LIG1 0.0342 47 H 6.2347 3.8651 -1.0321 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1861 0.2374 -0.8323 S.3 1 LIG1 -0.1310 2 O -0.4272 -0.3222 3.3952 O.2 1 LIG1 -0.2731 3 O 5.0408 2.4713 0.6360 O.3 1 LIG1 -0.4603 4 O 1.6446 1.8862 4.1598 O.3 1 LIG1 -0.4763 5 O -2.8185 1.3091 -0.9892 O.2 1 LIG1 -0.2737 6 OXT 3.4739 0.5487 4.0617 O.2 1 LIG1 -0.2437 7 O 7.2396 2.2325 1.2407 O.2 1 LIG1 -0.2512 8 N 0.8545 0.7607 1.7185 N.am 1 LIG1 -0.2489 9 N -2.2047 1.2161 1.1834 N.am 1 LIG1 -0.3002 10 N -3.7372 3.6662 1.4291 N.3 1 LIG1 -0.3163 11 C 0.1709 1.0259 0.4533 C.3 1 LIG1 0.1042 12 CA -1.0671 0.3202 1.0163 C.3 1 LIG1 0.1284 13 C -0.2458 0.1591 2.2974 C.2 1 LIG1 0.2440 14 CA 2.1947 0.9572 2.0726 C.2 1 LIG1 0.1252 15 C 3.1384 1.0297 1.0924 C.2 1 LIG1 0.0056 16 C 2.8044 0.9489 -0.4027 C.3 1 LIG1 0.0220 17 C 4.6237 1.3038 1.3266 C.3 1 LIG1 0.1166 18 C -2.9956 1.6373 0.1836 C.2 1 LIG1 0.2350 19 C 2.5307 1.0923 3.4907 C.2 1 LIG1 0.3515 20 CA -4.1601 2.5734 0.5493 C.3 1 LIG1 0.1079 21 C -5.1930 1.6719 1.1496 C.ar 1 LIG1 -0.0219 22 C -5.2522 1.3958 2.5391 C.ar 1 LIG1 -0.0566 23 C -6.1602 1.0508 0.3239 C.ar 1 LIG1 -0.0566 24 C 6.3332 2.8297 0.6600 C.2 1 LIG1 0.3043 25 C -6.2309 0.5391 3.0789 C.ar 1 LIG1 -0.0614 26 C -7.1429 0.1929 0.8543 C.ar 1 LIG1 -0.0614 27 C -7.1797 -0.0646 2.2356 C.ar 1 LIG1 -0.0617 28 C 6.5978 4.1024 -0.1329 C.3 1 LIG1 0.0332 29 H 0.0345 2.0908 0.2549 H 1 LIG1 0.0644 30 HA -1.3010 -0.6137 0.5030 H 1 LIG1 0.0622 31 H -2.4226 1.5186 2.1221 H 1 LIG1 0.1496 32 H 3.5682 0.3618 -0.9134 H 1 LIG1 0.0424 33 H 2.8494 1.9559 -0.8183 H 1 LIG1 0.0424 34 H 4.8752 1.4237 2.3776 H 1 LIG1 0.0746 35 H 5.1899 0.4457 0.9614 H 1 LIG1 0.0746 36 HA -4.5399 3.0194 -0.3714 H 1 LIG1 0.0605 37 H1 -3.9635 4.5646 1.0268 H 1 LIG1 0.1192 38 H2 -2.7344 3.6695 1.5488 H 1 LIG1 0.1192 39 H 1.8457 1.9448 5.0810 H 1 LIG1 0.2954 40 H -4.5333 1.8444 3.2087 H 1 LIG1 0.0621 41 H -6.1471 1.2331 -0.7409 H 1 LIG1 0.0621 42 H -6.2522 0.3455 4.1413 H 1 LIG1 0.0618 43 H -7.8678 -0.2680 0.1995 H 1 LIG1 0.0618 44 H -7.9316 -0.7223 2.6462 H 1 LIG1 0.0618 45 H 7.6564 4.3610 -0.0994 H 1 LIG1 0.0342 46 H 6.3077 3.9665 -1.1748 H 1 LIG1 0.0342 47 H 6.0258 4.9324 0.2819 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.2534 3.5661 -0.8322 S.3 1 LIG1 -0.1310 2 O -1.1254 3.0766 3.0072 O.2 1 LIG1 -0.2731 3 O 5.0047 1.3140 0.8557 O.3 1 LIG1 -0.4603 4 O 0.9736 0.8382 3.6705 O.3 1 LIG1 -0.4763 5 O -1.5706 -0.0095 0.9779 O.2 1 LIG1 -0.2737 6 OXT 2.6495 2.2581 4.2360 O.2 1 LIG1 -0.2437 7 O 7.0199 1.5448 1.9248 O.2 1 LIG1 -0.2512 8 N 0.5319 2.4487 1.4280 N.am 1 LIG1 -0.2489 9 N -2.3661 1.9635 0.1711 N.am 1 LIG1 -0.3002 10 N -4.1858 0.2920 -1.3314 N.3 1 LIG1 -0.3163 11 C 0.1197 2.4302 0.0227 C.3 1 LIG1 0.1042 12 CA -1.2718 2.8999 0.4652 C.3 1 LIG1 0.1284 13 C -0.7083 2.8451 1.8925 C.2 1 LIG1 0.2440 14 CA 1.7987 2.2603 1.9917 C.2 1 LIG1 0.1252 15 C 2.9055 2.4810 1.2284 C.2 1 LIG1 0.0056 16 C 2.8390 2.8902 -0.2489 C.3 1 LIG1 0.0220 17 C 4.3452 2.2546 1.6890 C.3 1 LIG1 0.1166 18 C -2.4616 0.6445 0.4367 C.2 1 LIG1 0.2350 19 C 1.8840 1.8137 3.3829 C.2 1 LIG1 0.3515 20 CA -3.7698 -0.0553 0.0301 C.3 1 LIG1 0.1079 21 C -4.7491 0.3427 1.0897 C.ar 1 LIG1 -0.0219 22 C -5.5842 1.4823 0.9706 C.ar 1 LIG1 -0.0566 23 C -4.8656 -0.4249 2.2732 C.ar 1 LIG1 -0.0566 24 C 6.3030 1.0446 1.0580 C.2 1 LIG1 0.3043 25 C -6.4925 1.8394 1.9859 C.ar 1 LIG1 -0.0614 26 C -5.7707 -0.0759 3.2940 C.ar 1 LIG1 -0.0614 27 C -6.5873 1.0592 3.1512 C.ar 1 LIG1 -0.0617 28 C 6.8430 0.0158 0.0740 C.3 1 LIG1 0.0332 29 H 0.1534 1.4359 -0.4251 H 1 LIG1 0.0644 30 HA -1.4847 3.9120 0.1200 H 1 LIG1 0.0622 31 H -3.1771 2.3763 -0.2667 H 1 LIG1 0.1496 32 H 3.0739 2.0160 -0.8566 H 1 LIG1 0.0424 33 H 3.6098 3.6337 -0.4537 H 1 LIG1 0.0424 34 H 4.8711 3.2094 1.6434 H 1 LIG1 0.0746 35 H 4.4149 1.9046 2.7160 H 1 LIG1 0.0746 36 HA -3.6025 -1.1333 0.0588 H 1 LIG1 0.0605 37 H1 -4.3073 -0.5365 -1.8962 H 1 LIG1 0.1192 38 H2 -3.4760 0.8357 -1.8011 H 1 LIG1 0.1192 39 H 1.0059 0.5753 4.5771 H 1 LIG1 0.2954 40 H -5.5293 2.1009 0.0871 H 1 LIG1 0.0621 41 H -4.2440 -1.2988 2.4040 H 1 LIG1 0.0621 42 H -7.1160 2.7135 1.8693 H 1 LIG1 0.0618 43 H -5.8367 -0.6798 4.1870 H 1 LIG1 0.0618 44 H -7.2824 1.3305 3.9320 H 1 LIG1 0.0618 45 H 7.8995 -0.1762 0.2623 H 1 LIG1 0.0342 46 H 6.2981 -0.9233 0.1714 H 1 LIG1 0.0342 47 H 6.7340 0.3766 -0.9488 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6076 3.0842 0.1749 S.3 1 LIG1 -0.1310 2 O -0.8246 0.1411 3.2744 O.2 1 LIG1 -0.2731 3 O 5.1247 1.9928 0.7439 O.3 1 LIG1 -0.4603 4 O 2.1658 0.2197 4.3305 O.3 1 LIG1 -0.4763 5 O -1.9324 0.8221 0.2765 O.2 1 LIG1 -0.2737 6 OXT 2.9719 -1.0965 2.6693 O.2 1 LIG1 -0.2437 7 O 6.8383 0.6400 0.0434 O.2 1 LIG1 -0.2512 8 N 0.7765 1.6474 2.3812 N.am 1 LIG1 -0.2489 9 N -2.2258 2.6313 1.6315 N.am 1 LIG1 -0.3002 10 N -4.2282 3.5810 -0.0784 N.3 1 LIG1 -0.3163 11 C 0.2725 2.9586 1.9641 C.3 1 LIG1 0.1042 12 CA -1.0900 2.5821 2.5679 C.3 1 LIG1 0.1284 13 C -0.4512 1.2113 2.8437 C.2 1 LIG1 0.2440 14 CA 2.0124 1.0381 2.1321 C.2 1 LIG1 0.1252 15 C 2.7751 1.4715 1.0891 C.2 1 LIG1 0.0056 16 C 2.3694 2.6363 0.1775 C.3 1 LIG1 0.0220 17 C 4.1682 0.9441 0.7452 C.3 1 LIG1 0.1166 18 C -2.5799 1.8107 0.6208 C.2 1 LIG1 0.2350 19 C 2.4447 -0.0428 3.0201 C.2 1 LIG1 0.3515 20 CA -3.8776 2.1580 -0.1319 C.3 1 LIG1 0.1079 21 C -4.9158 1.2760 0.4821 C.ar 1 LIG1 -0.0219 22 C -5.5602 1.6019 1.7018 C.ar 1 LIG1 -0.0566 23 C -5.2887 0.0642 -0.1462 C.ar 1 LIG1 -0.0566 24 C 6.3914 1.7345 0.3861 C.2 1 LIG1 0.3043 25 C -6.5344 0.7574 2.2681 C.ar 1 LIG1 -0.0614 26 C -6.2620 -0.7867 0.4123 C.ar 1 LIG1 -0.0614 27 C -6.8879 -0.4400 1.6223 C.ar 1 LIG1 -0.0617 28 C 7.2747 2.9735 0.4419 C.3 1 LIG1 0.0332 29 H 0.7473 3.7831 2.4983 H 1 LIG1 0.0644 30 HA -1.2869 3.1516 3.4767 H 1 LIG1 0.0622 31 H -2.8512 3.4135 1.7638 H 1 LIG1 0.1496 32 H 2.6509 2.4064 -0.8505 H 1 LIG1 0.0424 33 H 2.9402 3.5172 0.4723 H 1 LIG1 0.0424 34 H 4.5143 0.1734 1.4295 H 1 LIG1 0.0746 35 H 4.1256 0.4925 -0.2469 H 1 LIG1 0.0746 36 HA -3.7348 1.8957 -1.1814 H 1 LIG1 0.0605 37 H1 -5.1644 3.7171 0.2755 H 1 LIG1 0.1192 38 H2 -4.2003 4.0052 -0.9948 H 1 LIG1 0.1192 39 H 2.4134 -0.4952 4.8961 H 1 LIG1 0.2954 40 H -5.3001 2.5136 2.2195 H 1 LIG1 0.0621 41 H -4.8168 -0.2226 -1.0747 H 1 LIG1 0.0621 42 H -7.0089 1.0289 3.1997 H 1 LIG1 0.0618 43 H -6.5266 -1.7063 -0.0885 H 1 LIG1 0.0618 44 H -7.6341 -1.0907 2.0541 H 1 LIG1 0.0618 45 H 8.2929 2.7317 0.1364 H 1 LIG1 0.0342 46 H 6.8877 3.7446 -0.2242 H 1 LIG1 0.0342 47 H 7.3034 3.3724 1.4560 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4512 1.9949 0.5326 S.3 1 LIG1 -0.1310 2 O -0.1748 -1.4808 3.2389 O.2 1 LIG1 -0.2731 3 O 4.0870 3.0882 0.7706 O.3 1 LIG1 -0.4603 4 O 2.9607 -1.5225 2.4629 O.3 1 LIG1 -0.4763 5 O -3.2326 -0.4431 -0.8532 O.2 1 LIG1 -0.2737 6 OXT 3.4739 0.2218 3.8164 O.2 1 LIG1 -0.2437 7 O 5.6993 4.2450 1.9193 O.2 1 LIG1 -0.2512 8 N 0.7669 -0.0896 1.5662 N.am 1 LIG1 -0.2489 9 N -2.3933 -0.3757 1.2433 N.am 1 LIG1 -0.3002 10 N -5.0514 -0.0562 2.2017 N.3 1 LIG1 -0.3163 11 C -0.0967 0.2071 0.4233 C.3 1 LIG1 0.1042 12 CA -1.0614 -0.8767 0.9278 C.3 1 LIG1 0.1284 13 C -0.1486 -0.9402 2.1540 C.2 1 LIG1 0.2440 14 CA 1.9386 0.5433 1.9970 C.2 1 LIG1 0.1252 15 C 2.1843 1.8271 1.6108 C.2 1 LIG1 0.0056 16 C 1.2499 2.6184 0.6863 C.3 1 LIG1 0.0220 17 C 3.4494 2.6167 1.9478 C.3 1 LIG1 0.1166 18 C -3.3700 -0.1858 0.3429 C.2 1 LIG1 0.2350 19 C 2.8625 -0.2150 2.8435 C.2 1 LIG1 0.3515 20 CA -4.6983 0.3988 0.8539 C.3 1 LIG1 0.1079 21 C -4.5153 1.8794 0.7563 C.ar 1 LIG1 -0.0219 22 C -3.8912 2.6362 1.7799 C.ar 1 LIG1 -0.0566 23 C -4.9587 2.5802 -0.3902 C.ar 1 LIG1 -0.0566 24 C 5.1709 3.8719 0.8720 C.2 1 LIG1 0.3043 25 C -3.7163 4.0286 1.6638 C.ar 1 LIG1 -0.0614 26 C -4.7893 3.9726 -0.5149 C.ar 1 LIG1 -0.0614 27 C -4.1666 4.7001 0.5141 C.ar 1 LIG1 -0.0617 28 C 5.7201 4.2824 -0.4876 C.3 1 LIG1 0.0332 29 H 0.3575 -0.0445 -0.5362 H 1 LIG1 0.0644 30 HA -1.0535 -1.7760 0.3098 H 1 LIG1 0.0622 31 H -2.5931 -0.1532 2.2081 H 1 LIG1 0.1496 32 H 1.6906 2.6396 -0.3107 H 1 LIG1 0.0424 33 H 1.1915 3.6520 1.0287 H 1 LIG1 0.0424 34 H 3.1644 3.4666 2.5694 H 1 LIG1 0.0746 35 H 4.1756 2.0382 2.5133 H 1 LIG1 0.0746 36 HA -5.4924 0.0744 0.1795 H 1 LIG1 0.0605 37 H1 -5.2096 0.7226 2.8251 H 1 LIG1 0.1192 38 H2 -5.9006 -0.6030 2.1994 H 1 LIG1 0.1192 39 H 3.5307 -2.0161 3.0320 H 1 LIG1 0.2954 40 H -3.5260 2.1422 2.6683 H 1 LIG1 0.0621 41 H -5.4343 2.0388 -1.1951 H 1 LIG1 0.0621 42 H -3.2326 4.5798 2.4566 H 1 LIG1 0.0618 43 H -5.1358 4.4813 -1.4025 H 1 LIG1 0.0618 44 H -4.0329 5.7677 0.4209 H 1 LIG1 0.0618 45 H 6.5930 4.9247 -0.3696 H 1 LIG1 0.0342 46 H 6.0134 3.4016 -1.0588 H 1 LIG1 0.0342 47 H 4.9637 4.8272 -1.0525 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9184 0.1382 -1.1617 S.3 1 LIG1 -0.1310 2 O -0.2133 -1.9072 2.7490 O.2 1 LIG1 -0.2731 3 O 4.1220 2.8910 0.8779 O.3 1 LIG1 -0.4603 4 O 1.2310 0.5179 4.0918 O.3 1 LIG1 -0.4763 5 O -3.2156 0.1435 -1.0542 O.2 1 LIG1 -0.2737 6 OXT 3.3424 -0.1929 3.6657 O.2 1 LIG1 -0.2437 7 O 6.3376 3.1184 1.4222 O.2 1 LIG1 -0.2512 8 N 0.6207 -0.1189 1.4331 N.am 1 LIG1 -0.2489 9 N -2.4743 -0.3903 1.0119 N.am 1 LIG1 -0.3002 10 N -5.0953 -0.0737 2.0070 N.3 1 LIG1 -0.3163 11 C -0.1870 0.2637 0.2761 C.3 1 LIG1 0.1042 12 CA -1.1557 -0.8726 0.6219 C.3 1 LIG1 0.1284 13 C -0.2393 -1.1277 1.8209 C.2 1 LIG1 0.2440 14 CA 1.8789 0.3405 1.8399 C.2 1 LIG1 0.1252 15 C 2.7056 0.9166 0.9226 C.2 1 LIG1 0.0056 16 C 2.3122 1.1314 -0.5446 C.3 1 LIG1 0.0220 17 C 4.0753 1.5185 1.2355 C.3 1 LIG1 0.1166 18 C -3.3954 0.0897 0.1625 C.2 1 LIG1 0.2350 19 C 2.2542 0.1967 3.2472 C.2 1 LIG1 0.3515 20 CA -4.7123 0.6082 0.7671 C.3 1 LIG1 0.1079 21 C -4.4845 2.0738 0.9503 C.ar 1 LIG1 -0.0219 22 C -3.7821 2.5972 2.0649 C.ar 1 LIG1 -0.0566 23 C -4.9661 2.9983 -0.0066 C.ar 1 LIG1 -0.0566 24 C 5.2706 3.5714 1.0080 C.2 1 LIG1 0.3043 25 C -3.5708 3.9810 2.2182 C.ar 1 LIG1 -0.0614 26 C -4.7604 4.3839 0.1385 C.ar 1 LIG1 -0.0614 27 C -4.0614 4.8780 1.2535 C.ar 1 LIG1 -0.0617 28 C 5.1362 5.0258 0.5775 C.3 1 LIG1 0.0332 29 H -0.6130 1.2654 0.3638 H 1 LIG1 0.0644 30 HA -1.1692 -1.6693 -0.1232 H 1 LIG1 0.0622 31 H -2.7120 -0.4189 1.9935 H 1 LIG1 0.1496 32 H 3.1714 0.9263 -1.1838 H 1 LIG1 0.0424 33 H 2.0608 2.1835 -0.6809 H 1 LIG1 0.0424 34 H 4.3501 1.4319 2.2839 H 1 LIG1 0.0746 35 H 4.8263 0.9702 0.6649 H 1 LIG1 0.0746 36 HA -5.5070 0.4381 0.0391 H 1 LIG1 0.0605 37 H1 -5.2356 0.5829 2.7616 H 1 LIG1 0.1192 38 H2 -5.9618 -0.5817 1.9000 H 1 LIG1 0.1192 39 H 1.4660 0.3926 4.9981 H 1 LIG1 0.2954 40 H -3.3898 1.9270 2.8158 H 1 LIG1 0.0621 41 H -5.5021 2.6390 -0.8730 H 1 LIG1 0.0621 42 H -3.0304 4.3530 3.0762 H 1 LIG1 0.0618 43 H -5.1386 5.0669 -0.6078 H 1 LIG1 0.0618 44 H -3.9010 5.9400 1.3675 H 1 LIG1 0.0618 45 H 6.0874 5.5469 0.6875 H 1 LIG1 0.0342 46 H 4.8283 5.0845 -0.4665 H 1 LIG1 0.0342 47 H 4.3907 5.5340 1.1891 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7745 3.3045 2.8849 S.3 1 LIG1 -0.1310 2 O -0.0770 -1.1690 2.9228 O.2 1 LIG1 -0.2731 3 O 4.9988 2.7684 0.9179 O.3 1 LIG1 -0.4603 4 O 2.2603 -1.3328 0.8514 O.3 1 LIG1 -0.4763 5 O -3.6122 -0.1470 2.7244 O.2 1 LIG1 -0.2737 6 OXT 3.9305 -1.0606 2.3619 O.2 1 LIG1 -0.2437 7 O 7.2443 2.5304 1.3158 O.2 1 LIG1 -0.2512 8 N 0.9544 0.8038 2.1063 N.am 1 LIG1 -0.2489 9 N -2.1003 0.8735 1.3907 N.am 1 LIG1 -0.3002 10 N -5.0160 -1.1136 0.4600 N.3 1 LIG1 -0.3163 11 C 0.0754 1.9526 1.8901 C.3 1 LIG1 0.1042 12 CA -1.0922 1.1154 2.4171 C.3 1 LIG1 0.1284 13 C -0.0649 -0.0152 2.5507 C.2 1 LIG1 0.2440 14 CA 2.3480 0.7093 2.0108 C.2 1 LIG1 0.1252 15 C 3.1010 1.8398 2.1189 C.2 1 LIG1 0.0056 16 C 2.4960 3.2378 2.3001 C.3 1 LIG1 0.0220 17 C 4.6213 1.8957 1.9714 C.3 1 LIG1 0.1166 18 C -3.2756 0.2659 1.6133 C.2 1 LIG1 0.2350 19 C 2.9453 -0.6073 1.7830 C.2 1 LIG1 0.3515 20 CA -4.2026 0.1014 0.3954 C.3 1 LIG1 0.1079 21 C -5.0205 1.3518 0.3758 C.ar 1 LIG1 -0.0219 22 C -6.1260 1.5450 1.2415 C.ar 1 LIG1 -0.0566 23 C -4.7078 2.3990 -0.5231 C.ar 1 LIG1 -0.0566 24 C 6.2986 3.0061 0.6875 C.2 1 LIG1 0.3043 25 C -6.8857 2.7303 1.2119 C.ar 1 LIG1 -0.0614 26 C -5.4619 3.5878 -0.5603 C.ar 1 LIG1 -0.0614 27 C -6.5542 3.7552 0.3087 C.ar 1 LIG1 -0.0617 28 C 6.5167 3.9636 -0.4763 C.3 1 LIG1 0.0332 29 H -0.0095 2.2358 0.8391 H 1 LIG1 0.0644 30 HA -1.4882 1.4945 3.3607 H 1 LIG1 0.0622 31 H -1.8911 1.1842 0.4534 H 1 LIG1 0.1496 32 H 2.5462 3.7590 1.3438 H 1 LIG1 0.0424 33 H 3.1048 3.8075 3.0028 H 1 LIG1 0.0424 34 H 5.0412 2.2593 2.9104 H 1 LIG1 0.0746 35 H 5.0679 0.9227 1.7818 H 1 LIG1 0.0746 36 HA -3.5881 0.0350 -0.5040 H 1 LIG1 0.0605 37 H1 -6.0031 -0.9023 0.4353 H 1 LIG1 0.1192 38 H2 -4.8273 -1.7354 -0.3127 H 1 LIG1 0.1192 39 H 2.6272 -2.1951 0.7326 H 1 LIG1 0.2954 40 H -6.3935 0.7730 1.9484 H 1 LIG1 0.0621 41 H -3.8723 2.2917 -1.1993 H 1 LIG1 0.0621 42 H -7.7220 2.8525 1.8844 H 1 LIG1 0.0618 43 H -5.2012 4.3713 -1.2564 H 1 LIG1 0.0618 44 H -7.1344 4.6658 0.2833 H 1 LIG1 0.0618 45 H 7.5811 4.1398 -0.6326 H 1 LIG1 0.0342 46 H 6.0967 3.5478 -1.3922 H 1 LIG1 0.0342 47 H 6.0337 4.9199 -0.2751 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALOGLYCIN 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4479 2.4441 1.4924 S.3 1 LIG1 -0.1310 2 O 0.0994 -1.9824 2.1554 O.2 1 LIG1 -0.2731 3 O 4.0980 3.2206 0.6858 O.3 1 LIG1 -0.4603 4 O 3.1455 -1.2502 2.6505 O.3 1 LIG1 -0.4763 5 O -2.1393 -0.4011 0.4442 O.2 1 LIG1 -0.2737 6 OXT 3.6180 -0.9741 0.4500 O.2 1 LIG1 -0.2437 7 O 5.7363 3.3274 -0.9148 O.2 1 LIG1 -0.2512 8 N 0.8451 0.2683 2.2382 N.am 1 LIG1 -0.2489 9 N -2.3709 0.1616 2.6419 N.am 1 LIG1 -0.3002 10 N -5.1595 0.0161 2.3656 N.3 1 LIG1 -0.3163 11 C -0.0862 1.2405 2.8160 C.3 1 LIG1 0.1042 12 CA -1.0093 0.0717 3.1959 C.3 1 LIG1 0.1284 13 C 0.0119 -0.8121 2.4608 C.2 1 LIG1 0.2440 14 CA 2.0247 0.4744 1.5125 C.2 1 LIG1 0.1252 15 C 2.2341 1.6741 0.9007 C.2 1 LIG1 0.0056 16 C 1.2528 2.8492 0.9946 C.3 1 LIG1 0.0220 17 C 3.5009 2.0566 0.1351 C.3 1 LIG1 0.1166 18 C -2.8387 -0.0491 1.3940 C.2 1 LIG1 0.2350 19 C 3.0006 -0.6153 1.4507 C.2 1 LIG1 0.3515 20 CA -4.3390 0.2089 1.1656 C.3 1 LIG1 0.1079 21 C -4.3954 1.6048 0.6343 C.ar 1 LIG1 -0.0219 22 C -4.4859 1.8379 -0.7584 C.ar 1 LIG1 -0.0566 23 C -4.3488 2.7399 1.4822 C.ar 1 LIG1 -0.0566 24 C 5.1784 3.7538 0.0963 C.2 1 LIG1 0.3043 25 C -4.5285 3.1427 -1.2863 C.ar 1 LIG1 -0.0614 26 C -4.3897 4.0484 0.9637 C.ar 1 LIG1 -0.0614 27 C -4.4805 4.2519 -0.4241 C.ar 1 LIG1 -0.0617 28 C 5.6819 4.9952 0.8203 C.3 1 LIG1 0.0332 29 H 0.3213 1.7481 3.6917 H 1 LIG1 0.0644 30 HA -1.0169 -0.0890 4.2744 H 1 LIG1 0.0622 31 H -3.0817 0.4322 3.3066 H 1 LIG1 0.1496 32 H 1.2002 3.3551 0.0302 H 1 LIG1 0.0424 33 H 1.6494 3.5708 1.7092 H 1 LIG1 0.0424 34 H 4.2485 1.2674 0.1245 H 1 LIG1 0.0746 35 H 3.2261 2.2480 -0.9031 H 1 LIG1 0.0746 36 HA -4.6903 -0.4961 0.4105 H 1 LIG1 0.0605 37 H1 -5.7051 0.8399 2.5753 H 1 LIG1 0.1192 38 H2 -5.8151 -0.7435 2.2493 H 1 LIG1 0.1192 39 H 3.7489 -1.9751 2.5978 H 1 LIG1 0.2954 40 H -4.5176 0.9992 -1.4386 H 1 LIG1 0.0621 41 H -4.2691 2.6087 2.5514 H 1 LIG1 0.0621 42 H -4.5957 3.2913 -2.3540 H 1 LIG1 0.0618 43 H -4.3483 4.8957 1.6322 H 1 LIG1 0.0618 44 H -4.5109 5.2541 -0.8256 H 1 LIG1 0.0618 45 H 6.5535 5.4077 0.3118 H 1 LIG1 0.0342 46 H 4.9043 5.7585 0.8481 H 1 LIG1 0.0342 47 H 5.9634 4.7480 1.8439 H 1 LIG1 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 1 7 4 39 1 8 5 18 2 9 6 19 2 10 7 24 2 11 8 11 1 12 8 13 am 13 8 14 1 14 9 18 am 15 9 31 1 16 9 12 1 17 10 37 1 18 10 38 1 19 10 20 1 20 11 12 1 21 11 29 1 22 12 13 1 23 12 30 1 24 14 15 2 25 14 19 1 26 15 16 1 27 15 17 1 28 16 32 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 20 1 33 20 21 1 34 20 36 1 35 21 22 ar 36 21 23 ar 37 22 25 ar 38 22 40 1 39 23 26 ar 40 23 41 1 41 24 28 1 42 25 27 ar 43 25 42 1 44 26 27 ar 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4596 0.0740 -0.1959 S.3 1 LIG1 -0.1311 2 O 1.0478 2.3821 3.2408 O.2 1 LIG1 -0.2731 3 O -3.6181 0.2930 2.3504 O.2 1 LIG1 -0.2737 4 O 3.4115 0.2158 3.3783 O.3 1 LIG1 -0.4763 5 OXT 4.5651 1.0351 1.6079 O.2 1 LIG1 -0.2437 6 N 1.0856 0.4267 1.9003 N.am 1 LIG1 -0.2490 7 N -1.8416 1.6699 2.1149 N.am 1 LIG1 -0.3002 8 N -3.5026 2.9762 0.1246 N.3 1 LIG1 -0.3163 9 C -0.2185 -0.1634 1.5987 C.3 1 LIG1 0.1042 10 CA -0.8332 0.7666 2.6544 C.3 1 LIG1 0.1284 11 C 0.5560 1.4044 2.7193 C.2 1 LIG1 0.2440 12 CA 2.3273 0.2201 1.2892 C.2 1 LIG1 0.1217 13 C 1.1166 -0.6059 -0.7998 C.3 1 LIG1 0.0186 14 C 2.3685 -0.2610 0.0146 C.2 1 LIG1 -0.0344 15 C -3.1451 1.3721 1.9953 C.2 1 LIG1 0.2350 16 C 3.6403 -0.5936 -0.7616 C.3 1 LIG1 -0.0407 17 C 3.5385 0.5271 2.0549 C.2 1 LIG1 0.3513 18 CA -4.0575 2.4408 1.3705 C.3 1 LIG1 0.1079 19 C -4.2370 3.4630 2.4489 C.ar 1 LIG1 -0.0219 20 C -3.3794 4.5832 2.5912 C.ar 1 LIG1 -0.0566 21 C -5.2924 3.3323 3.3829 C.ar 1 LIG1 -0.0566 22 C -3.5661 5.5281 3.6186 C.ar 1 LIG1 -0.0614 23 C -5.4875 4.2721 4.4133 C.ar 1 LIG1 -0.0614 24 C -4.6227 5.3737 4.5327 C.ar 1 LIG1 -0.0617 25 H -0.2880 -1.2179 1.8697 H 1 LIG1 0.0644 26 HA -1.1339 0.2428 3.5633 H 1 LIG1 0.0622 27 H -1.5313 2.5806 1.8077 H 1 LIG1 0.1496 28 H 1.0266 -1.6918 -0.8370 H 1 LIG1 0.0423 29 H 1.2482 -0.2646 -1.8270 H 1 LIG1 0.0423 30 H 3.5111 -1.5318 -1.3020 H 1 LIG1 0.0275 31 H 3.8457 0.1875 -1.4937 H 1 LIG1 0.0275 32 H 4.5231 -0.7233 -0.1386 H 1 LIG1 0.0275 33 HA -5.0146 1.9743 1.1318 H 1 LIG1 0.0605 34 H1 -4.1513 2.8609 -0.6409 H 1 LIG1 0.1192 35 H2 -2.6719 2.4700 -0.1485 H 1 LIG1 0.1192 36 H 4.1840 0.4439 3.8719 H 1 LIG1 0.2954 37 H -2.5581 4.7237 1.9041 H 1 LIG1 0.0621 38 H -5.9661 2.4908 3.3104 H 1 LIG1 0.0621 39 H -2.8968 6.3714 3.7042 H 1 LIG1 0.0618 40 H -6.3010 4.1459 5.1124 H 1 LIG1 0.0618 41 H -4.7687 6.0965 5.3218 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0244 -1.0530 -0.0981 S.3 1 LIG1 -0.1311 2 O 0.4920 0.9306 3.9744 O.2 1 LIG1 -0.2731 3 O -3.2344 1.4868 0.3126 O.2 1 LIG1 -0.2737 4 O 3.0996 2.1282 2.7848 O.3 1 LIG1 -0.4763 5 OXT 4.3577 0.2435 2.8809 O.2 1 LIG1 -0.2437 6 N 1.0493 0.5656 1.6976 N.am 1 LIG1 -0.2490 7 N -1.7144 2.0353 1.8919 N.am 1 LIG1 -0.3002 8 N -2.3592 4.7672 1.1626 N.3 1 LIG1 -0.3163 9 C -0.0672 0.5508 0.7535 C.3 1 LIG1 0.1042 10 CA -1.0214 0.7537 1.9351 C.3 1 LIG1 0.1284 11 C 0.2430 0.7917 2.7961 C.2 1 LIG1 0.2440 12 CA 2.4063 0.2955 1.4842 C.2 1 LIG1 0.1217 13 C 1.7718 -1.0233 -0.6057 C.3 1 LIG1 0.0186 14 C 2.7715 -0.4602 0.4106 C.2 1 LIG1 -0.0344 15 C -2.7635 2.3074 1.0996 C.2 1 LIG1 0.2350 16 C 4.2078 -0.7919 0.0128 C.3 1 LIG1 -0.0407 17 C 3.3867 0.8433 2.4236 C.2 1 LIG1 0.3513 18 CA -3.3777 3.7143 1.1975 C.3 1 LIG1 0.1079 19 C -4.1830 3.6861 2.4587 C.ar 1 LIG1 -0.0219 20 C -3.6462 4.0591 3.7169 C.ar 1 LIG1 -0.0566 21 C -5.5356 3.2706 2.4288 C.ar 1 LIG1 -0.0566 22 C -4.4234 4.0184 4.8906 C.ar 1 LIG1 -0.0614 23 C -6.3209 3.2269 3.5970 C.ar 1 LIG1 -0.0614 24 C -5.7645 3.6017 4.8321 C.ar 1 LIG1 -0.0617 25 H -0.0406 1.3804 0.0443 H 1 LIG1 0.0644 26 HA -1.6715 -0.1038 2.1156 H 1 LIG1 0.0622 27 H -1.3935 2.7572 2.5213 H 1 LIG1 0.1496 28 H 2.0551 -2.0440 -0.8645 H 1 LIG1 0.0423 29 H 1.8504 -0.4330 -1.5189 H 1 LIG1 0.0423 30 H 4.3398 -0.6360 -1.0583 H 1 LIG1 0.0275 31 H 4.9648 -0.1841 0.5041 H 1 LIG1 0.0275 32 H 4.4200 -1.8398 0.2255 H 1 LIG1 0.0275 33 HA -4.0324 3.8602 0.3367 H 1 LIG1 0.0605 34 H1 -2.5386 5.4214 0.4142 H 1 LIG1 0.1192 35 H2 -1.4452 4.3829 0.9711 H 1 LIG1 0.1192 36 H 3.7185 2.4666 3.4131 H 1 LIG1 0.2954 37 H -2.6177 4.3802 3.7901 H 1 LIG1 0.0621 38 H -5.9811 2.9754 1.4899 H 1 LIG1 0.0621 39 H -3.9885 4.3072 5.8362 H 1 LIG1 0.0618 40 H -7.3503 2.9046 3.5439 H 1 LIG1 0.0618 41 H -6.3633 3.5692 5.7304 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.5594 2.4939 0.0390 S.3 1 LIG1 -0.1311 2 O 1.5537 1.0013 4.3265 O.2 1 LIG1 -0.2731 3 O -1.9013 0.7276 3.0537 O.2 1 LIG1 -0.2737 4 O 0.9188 -1.7813 3.0648 O.3 1 LIG1 -0.4763 5 OXT 3.0052 -2.2206 2.2917 O.2 1 LIG1 -0.2437 6 N 1.1779 0.7843 1.9926 N.am 1 LIG1 -0.2490 7 N -0.9778 2.8001 3.2182 N.am 1 LIG1 -0.3002 8 N -4.1561 1.4343 4.4954 N.3 1 LIG1 -0.3163 9 C 0.4526 1.8793 1.3445 C.3 1 LIG1 0.1042 10 CA 0.3832 2.5862 2.7040 C.3 1 LIG1 0.1284 11 C 1.1282 1.3588 3.2489 C.2 1 LIG1 0.2440 12 CA 1.7930 -0.3379 1.4267 C.2 1 LIG1 0.1217 13 C 1.9511 0.9199 -0.7875 C.3 1 LIG1 0.0186 14 C 2.1760 -0.2951 0.1196 C.2 1 LIG1 -0.0344 15 C -1.9893 1.9198 3.3529 C.2 1 LIG1 0.2350 16 C 2.8035 -1.4521 -0.6542 C.3 1 LIG1 -0.0407 17 C 1.9930 -1.5231 2.2628 C.2 1 LIG1 0.3513 18 CA -3.3043 2.4789 3.9260 C.3 1 LIG1 0.1079 19 C -3.9457 3.1972 2.7829 C.ar 1 LIG1 -0.0219 20 C -4.6220 2.5086 1.7453 C.ar 1 LIG1 -0.0566 21 C -3.8924 4.6089 2.6997 C.ar 1 LIG1 -0.0566 22 C -5.2165 3.1972 0.6704 C.ar 1 LIG1 -0.0614 23 C -4.4841 5.3063 1.6288 C.ar 1 LIG1 -0.0614 24 C -5.1479 4.6000 0.6106 C.ar 1 LIG1 -0.0617 25 H -0.5099 1.5757 0.9300 H 1 LIG1 0.0644 26 HA 0.9809 3.4980 2.7148 H 1 LIG1 0.0622 27 H -1.1797 3.7479 3.5010 H 1 LIG1 0.1496 28 H 1.1350 0.6836 -1.4707 H 1 LIG1 0.0423 29 H 2.8382 1.0831 -1.4002 H 1 LIG1 0.0423 30 H 2.3216 -1.5501 -1.6273 H 1 LIG1 0.0275 31 H 3.8620 -1.2547 -0.8249 H 1 LIG1 0.0275 32 H 2.7109 -2.4221 -0.1702 H 1 LIG1 0.0275 33 HA -3.0604 3.1777 4.7278 H 1 LIG1 0.0605 34 H1 -4.2968 1.5727 5.4856 H 1 LIG1 0.1192 35 H2 -3.7139 0.5298 4.4027 H 1 LIG1 0.1192 36 H 1.0627 -2.5288 3.6238 H 1 LIG1 0.2954 37 H -4.6828 1.4303 1.7717 H 1 LIG1 0.0621 38 H -3.3872 5.1715 3.4710 H 1 LIG1 0.0621 39 H -5.7247 2.6473 -0.1080 H 1 LIG1 0.0618 40 H -4.4282 6.3843 1.5896 H 1 LIG1 0.0618 41 H -5.6028 5.1316 -0.2122 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1182 1.2367 -0.1081 S.3 1 LIG1 -0.1311 2 O 0.5849 -0.2666 3.9936 O.2 1 LIG1 -0.2731 3 O -2.0223 2.3757 4.7308 O.2 1 LIG1 -0.2737 4 O 3.6746 -0.3845 3.1782 O.3 1 LIG1 -0.4763 5 OXT 3.5037 -2.2605 1.9177 O.2 1 LIG1 -0.2437 6 N 1.4010 0.5908 1.9398 N.am 1 LIG1 -0.2490 7 N -1.4620 1.7889 2.6218 N.am 1 LIG1 -0.3002 8 N -4.0962 0.8273 2.2488 N.3 1 LIG1 -0.3163 9 C 0.7160 1.7753 1.4233 C.3 1 LIG1 0.1042 10 CA -0.0151 1.8883 2.7659 C.3 1 LIG1 0.1284 11 C 0.6548 0.5511 3.1012 C.2 1 LIG1 0.2440 12 CA 2.2681 -0.2968 1.2933 C.2 1 LIG1 0.1217 13 C 1.2856 0.4365 -0.9455 C.3 1 LIG1 0.0186 14 C 2.2287 -0.3923 -0.0658 C.2 1 LIG1 -0.0344 15 C -2.3520 2.0316 3.5959 C.2 1 LIG1 0.2350 16 C 3.1477 -1.2670 -0.9149 C.3 1 LIG1 -0.0407 17 C 3.1916 -1.0871 2.1116 C.2 1 LIG1 0.3513 18 CA -3.8419 1.8731 3.2441 C.3 1 LIG1 0.1079 19 C -4.2684 3.2322 2.7916 C.ar 1 LIG1 -0.0219 20 C -4.0474 3.6946 1.4698 C.ar 1 LIG1 -0.0566 21 C -4.9131 4.1155 3.6896 C.ar 1 LIG1 -0.0566 22 C -4.4534 4.9799 1.0622 C.ar 1 LIG1 -0.0614 23 C -5.3231 5.4024 3.2910 C.ar 1 LIG1 -0.0614 24 C -5.0939 5.8369 1.9740 C.ar 1 LIG1 -0.0617 25 H 1.3888 2.6128 1.2327 H 1 LIG1 0.0644 26 HA 0.3260 2.7394 3.3577 H 1 LIG1 0.0622 27 H -1.8190 1.4905 1.7249 H 1 LIG1 0.1496 28 H 0.8784 -0.1962 -1.7347 H 1 LIG1 0.0423 29 H 1.8755 1.2116 -1.4354 H 1 LIG1 0.0423 30 H 3.4772 -0.7144 -1.7953 H 1 LIG1 0.0275 31 H 4.0531 -1.5911 -0.4057 H 1 LIG1 0.0275 32 H 2.6093 -2.1506 -1.2580 H 1 LIG1 0.0275 33 HA -4.3751 1.5957 4.1547 H 1 LIG1 0.0605 34 H1 -4.6088 1.1874 1.4566 H 1 LIG1 0.1192 35 H2 -4.6475 0.0734 2.6333 H 1 LIG1 0.1192 36 H 4.2441 -0.9087 3.7197 H 1 LIG1 0.2954 37 H -3.5510 3.0567 0.7531 H 1 LIG1 0.0621 38 H -5.0955 3.8022 4.7073 H 1 LIG1 0.0621 39 H -4.2713 5.3078 0.0493 H 1 LIG1 0.0618 40 H -5.8127 6.0562 3.9978 H 1 LIG1 0.0618 41 H -5.4062 6.8236 1.6650 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.2794 2.1698 0.6393 S.3 1 LIG1 -0.1311 2 O 0.0345 -0.6613 4.0031 O.2 1 LIG1 -0.2731 3 O -3.8791 0.5472 0.7791 O.2 1 LIG1 -0.2737 4 O 2.5803 -1.8632 2.4648 O.3 1 LIG1 -0.4763 5 OXT 3.9884 -0.1775 3.0236 O.2 1 LIG1 -0.2437 6 N 0.6609 0.0192 1.8201 N.am 1 LIG1 -0.2490 7 N -2.3858 0.7162 2.4660 N.am 1 LIG1 -0.3002 8 N -4.3894 2.0384 3.9897 N.3 1 LIG1 -0.3163 9 C -0.4391 0.3728 0.9231 C.3 1 LIG1 0.1042 10 CA -1.4097 -0.2341 1.9478 C.3 1 LIG1 0.1284 11 C -0.1787 -0.3655 2.8468 C.2 1 LIG1 0.2440 12 CA 2.0281 0.2997 1.7187 C.2 1 LIG1 0.1217 13 C 1.4738 2.2419 0.1594 C.3 1 LIG1 0.0186 14 C 2.4365 1.3458 0.9463 C.2 1 LIG1 -0.0344 15 C -3.5320 1.0449 1.8503 C.2 1 LIG1 0.2350 16 C 3.8893 1.7382 0.6896 C.3 1 LIG1 -0.0407 17 C 2.9688 -0.5543 2.4489 C.2 1 LIG1 0.3513 18 CA -4.4180 2.1060 2.5258 C.3 1 LIG1 0.1079 19 C -3.9210 3.4070 1.9822 C.ar 1 LIG1 -0.0219 20 C -2.8178 4.0944 2.5483 C.ar 1 LIG1 -0.0566 21 C -4.5437 3.9954 0.8560 C.ar 1 LIG1 -0.0566 22 C -2.3564 5.3127 2.0140 C.ar 1 LIG1 -0.0614 23 C -4.0902 5.2141 0.3153 C.ar 1 LIG1 -0.0614 24 C -2.9937 5.8756 0.8948 C.ar 1 LIG1 -0.0617 25 H -0.4205 -0.1766 -0.0193 H 1 LIG1 0.0644 26 HA -1.8358 -1.1841 1.6211 H 1 LIG1 0.0622 27 H -2.1827 1.1601 3.3503 H 1 LIG1 0.1496 28 H 1.5490 1.9750 -0.8950 H 1 LIG1 0.0423 29 H 1.7939 3.2807 0.2459 H 1 LIG1 0.0423 30 H 4.0255 1.9907 -0.3624 H 1 LIG1 0.0275 31 H 4.1482 2.6174 1.2798 H 1 LIG1 0.0275 32 H 4.6100 0.9523 0.9070 H 1 LIG1 0.0275 33 HA -5.4486 1.9372 2.2097 H 1 LIG1 0.0605 34 H1 -4.1277 2.9255 4.3956 H 1 LIG1 0.1192 35 H2 -5.2950 1.8016 4.3692 H 1 LIG1 0.1192 36 H 3.1744 -2.4034 2.9624 H 1 LIG1 0.2954 37 H -2.3037 3.6771 3.4015 H 1 LIG1 0.0621 38 H -5.3842 3.5000 0.3921 H 1 LIG1 0.0621 39 H -1.5103 5.8125 2.4619 H 1 LIG1 0.0618 40 H -4.5835 5.6392 -0.5464 H 1 LIG1 0.0618 41 H -2.6417 6.8092 0.4814 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1960 0.2146 -0.9202 S.3 1 LIG1 -0.1311 2 O -0.3373 -1.2880 3.3421 O.2 1 LIG1 -0.2731 3 O -3.6429 1.3075 0.1762 O.2 1 LIG1 -0.2737 4 O 1.9231 0.7282 4.0429 O.3 1 LIG1 -0.4763 5 OXT 3.6527 -0.4686 3.1939 O.2 1 LIG1 -0.2437 6 N 0.5284 0.1702 1.6837 N.am 1 LIG1 -0.2490 7 N -2.5389 0.6909 2.0482 N.am 1 LIG1 -0.3002 8 N -4.6520 1.7246 3.6056 N.3 1 LIG1 -0.3163 9 C -0.4348 0.6936 0.7164 C.3 1 LIG1 0.1042 10 CA -1.5239 -0.1349 1.4070 C.3 1 LIG1 0.1284 11 C -0.4162 -0.5673 2.3704 C.2 1 LIG1 0.2440 12 CA 1.9201 0.3130 1.7280 C.2 1 LIG1 0.1217 13 C 1.9048 0.8231 -0.7718 C.3 1 LIG1 0.0186 14 C 2.5932 0.6108 0.5811 C.2 1 LIG1 -0.0344 15 C -3.5062 1.3564 1.3987 C.2 1 LIG1 0.2350 16 C 4.0971 0.8540 0.4784 C.3 1 LIG1 -0.0407 17 C 2.6019 0.1435 3.0127 C.2 1 LIG1 0.3513 18 CA -4.4545 2.2267 2.2426 C.3 1 LIG1 0.1079 19 C -3.8413 3.5890 2.2028 C.ar 1 LIG1 -0.0219 20 C -2.7665 3.9605 3.0494 C.ar 1 LIG1 -0.0566 21 C -4.3205 4.5635 1.2956 C.ar 1 LIG1 -0.0566 22 C -2.1964 5.2468 2.9938 C.ar 1 LIG1 -0.0614 23 C -3.7573 5.8528 1.2333 C.ar 1 LIG1 -0.0614 24 C -2.6927 6.1968 2.0843 C.ar 1 LIG1 -0.0617 25 H -0.5717 1.7745 0.7896 H 1 LIG1 0.0644 26 HA -1.9226 -0.9324 0.7783 H 1 LIG1 0.0622 27 H -2.5117 0.7689 3.0551 H 1 LIG1 0.1496 28 H 2.4922 0.3445 -1.5559 H 1 LIG1 0.0423 29 H 1.9044 1.8921 -0.9860 H 1 LIG1 0.0423 30 H 4.2871 1.7450 -0.1207 H 1 LIG1 0.0275 31 H 4.5947 1.0172 1.4322 H 1 LIG1 0.0275 32 H 4.5772 0.0103 -0.0176 H 1 LIG1 0.0275 33 HA -5.4287 2.2369 1.7513 H 1 LIG1 0.0605 34 H1 -4.4278 2.4283 4.2947 H 1 LIG1 0.1192 35 H2 -5.6120 1.4556 3.7677 H 1 LIG1 0.1192 36 H 2.3519 0.5906 4.8733 H 1 LIG1 0.2954 37 H -2.3640 3.2453 3.7517 H 1 LIG1 0.0621 38 H -5.1351 4.3180 0.6299 H 1 LIG1 0.0621 39 H -1.3768 5.5031 3.6489 H 1 LIG1 0.0618 40 H -4.1425 6.5768 0.5305 H 1 LIG1 0.0618 41 H -2.2577 7.1844 2.0385 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.1182 3.0336 1.4707 S.3 1 LIG1 -0.1311 2 O 0.1982 -0.4177 3.7258 O.2 1 LIG1 -0.2731 3 O -2.6016 1.9286 4.2377 O.2 1 LIG1 -0.2737 4 O 1.1408 -2.1536 1.3229 O.3 1 LIG1 -0.4763 5 OXT 3.3400 -2.2285 1.8726 O.2 1 LIG1 -0.2437 6 N 1.2212 0.5933 1.8405 N.am 1 LIG1 -0.2490 7 N -1.6637 1.7706 2.1879 N.am 1 LIG1 -0.3002 8 N -5.0962 1.0651 3.2070 N.3 1 LIG1 -0.3163 9 C 0.6973 1.8991 1.4414 C.3 1 LIG1 0.1042 10 CA -0.2727 1.8333 2.6234 C.3 1 LIG1 0.1284 11 C 0.3483 0.4593 2.9023 C.2 1 LIG1 0.2440 12 CA 2.3209 -0.1194 1.3481 C.2 1 LIG1 0.1217 13 C 3.2933 2.0697 0.4694 C.3 1 LIG1 0.0186 14 C 3.3160 0.5556 0.7068 C.2 1 LIG1 -0.0344 15 C -2.7183 1.8211 3.0157 C.2 1 LIG1 0.2350 16 C 4.5459 -0.0841 0.0669 C.3 1 LIG1 -0.0407 17 C 2.3569 -1.5711 1.5363 C.2 1 LIG1 0.3513 18 CA -4.1083 1.7343 2.3597 C.3 1 LIG1 0.1079 19 C -4.4666 3.1521 2.0526 C.ar 1 LIG1 -0.0219 20 C -4.9456 4.0425 3.0460 C.ar 1 LIG1 -0.0566 21 C -4.3340 3.6563 0.7370 C.ar 1 LIG1 -0.0566 22 C -5.2773 5.3765 2.7406 C.ar 1 LIG1 -0.0614 23 C -4.6636 4.9887 0.4220 C.ar 1 LIG1 -0.0614 24 C -5.1369 5.8522 1.4253 C.ar 1 LIG1 -0.0617 25 H 0.2173 1.8881 0.4609 H 1 LIG1 0.0644 26 HA -0.0679 2.5952 3.3773 H 1 LIG1 0.0622 27 H -1.8354 1.6799 1.1975 H 1 LIG1 0.1496 28 H 3.0653 2.2427 -0.5826 H 1 LIG1 0.0423 29 H 4.2882 2.4787 0.6479 H 1 LIG1 0.0423 30 H 4.7079 0.3379 -0.9253 H 1 LIG1 0.0275 31 H 5.4305 0.1280 0.6676 H 1 LIG1 0.0275 32 H 4.4759 -1.1614 -0.0688 H 1 LIG1 0.0275 33 HA -4.0233 1.1556 1.4384 H 1 LIG1 0.0605 34 H1 -5.8830 1.6657 3.4067 H 1 LIG1 0.1192 35 H2 -5.4635 0.2314 2.7719 H 1 LIG1 0.1192 36 H 1.1619 -3.0854 1.4767 H 1 LIG1 0.2954 37 H -5.0541 3.6993 4.0647 H 1 LIG1 0.0621 38 H -3.9717 3.0103 -0.0493 H 1 LIG1 0.0621 39 H -5.6380 6.0346 3.5174 H 1 LIG1 0.0618 40 H -4.5527 5.3476 -0.5907 H 1 LIG1 0.0618 41 H -5.3900 6.8749 1.1874 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEPHALEXIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6795 2.4208 0.4194 S.3 1 LIG1 -0.1311 2 O -0.3068 -1.1635 2.8160 O.2 1 LIG1 -0.2731 3 O -3.1546 1.1129 3.8673 O.2 1 LIG1 -0.2737 4 O 2.8381 -1.3955 3.3499 O.3 1 LIG1 -0.4763 5 OXT 3.3539 -2.2177 1.3017 O.2 1 LIG1 -0.2437 6 N 1.2357 0.4994 2.1273 N.am 1 LIG1 -0.2490 7 N -1.7275 1.6475 2.1995 N.am 1 LIG1 -0.3002 8 N -5.3636 1.1230 2.1222 N.3 1 LIG1 -0.3163 9 C 0.7479 1.8778 2.1606 C.3 1 LIG1 0.1042 10 CA -0.4878 1.3797 2.9188 C.3 1 LIG1 0.1284 11 C 0.0738 -0.0229 2.6606 C.2 1 LIG1 0.2440 12 CA 2.3571 -0.0396 1.4874 C.2 1 LIG1 0.1217 13 C 2.3606 1.9576 -0.1020 C.3 1 LIG1 0.0186 14 C 2.9023 0.6259 0.4301 C.2 1 LIG1 -0.0344 15 C -2.9570 1.4983 2.7138 C.2 1 LIG1 0.2350 16 C 4.1553 0.1977 -0.3296 C.3 1 LIG1 -0.0407 17 C 2.9039 -1.3030 1.9892 C.2 1 LIG1 0.3513 18 CA -4.1322 1.8356 1.7778 C.3 1 LIG1 0.1079 19 C -4.2717 3.3203 1.8719 C.ar 1 LIG1 -0.0219 20 C -4.9101 3.9503 2.9693 C.ar 1 LIG1 -0.0566 21 C -3.7570 4.1552 0.8518 C.ar 1 LIG1 -0.0566 22 C -5.0302 5.3513 3.0454 C.ar 1 LIG1 -0.0614 23 C -3.8722 5.5571 0.9193 C.ar 1 LIG1 -0.0614 24 C -4.5107 6.1581 2.0181 C.ar 1 LIG1 -0.0617 25 H 1.3750 2.5422 2.7571 H 1 LIG1 0.0644 26 HA -0.4905 1.6930 3.9642 H 1 LIG1 0.0622 27 H -1.6399 1.9687 1.2460 H 1 LIG1 0.1496 28 H 2.3728 1.9429 -1.1922 H 1 LIG1 0.0423 29 H 3.0431 2.7483 0.2104 H 1 LIG1 0.0423 30 H 4.7843 1.0661 -0.5278 H 1 LIG1 0.0275 31 H 4.7820 -0.5131 0.2054 H 1 LIG1 0.0275 32 H 3.8787 -0.2396 -1.2891 H 1 LIG1 0.0275 33 HA -3.8587 1.5429 0.7627 H 1 LIG1 0.0605 34 H1 -6.1207 1.7616 2.3183 H 1 LIG1 0.1192 35 H2 -5.6719 0.5198 1.3735 H 1 LIG1 0.1192 36 H 3.1624 -2.2248 3.6653 H 1 LIG1 0.2954 37 H -5.3095 3.3490 3.7732 H 1 LIG1 0.0621 38 H -3.2610 3.7144 -0.0007 H 1 LIG1 0.0621 39 H -5.5197 5.8059 3.8941 H 1 LIG1 0.0618 40 H -3.4696 6.1708 0.1269 H 1 LIG1 0.0618 41 H -4.6004 7.2330 2.0733 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 1 6 4 36 1 7 5 17 2 8 6 9 1 9 6 11 am 10 6 12 1 11 7 15 am 12 7 27 1 13 7 10 1 14 8 34 1 15 8 35 1 16 8 18 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 37 1 37 21 23 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 24 ar 42 23 40 1 43 24 41 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4098 1.7985 -0.2087 N.am 1 LIG1 -0.2490 2 C 0.7494 0.4612 -0.2619 C.2 1 LIG1 0.2440 3 CA 2.1521 0.7930 -0.7751 C.3 1 LIG1 0.1284 4 C 1.6407 2.2381 -0.8648 C.3 1 LIG1 0.1042 5 C -3.3649 6.8723 0.4617 C.ar 1 LIG1 0.2094 6 CA -0.7690 2.5019 0.0614 C.2 1 LIG1 0.1228 7 N -3.5484 8.0591 1.0534 N.ar 1 LIG1 -0.2233 8 N -4.5004 6.4456 -0.0796 N.ar 1 LIG1 -0.1015 9 N -5.4076 7.4458 0.2140 N.ar 1 LIG1 -0.0222 10 N -4.8473 8.4079 0.8876 N.ar 1 LIG1 -0.0435 11 N 2.4327 0.1941 -2.0739 N.am 1 LIG1 -0.2984 12 S 1.1072 3.0119 -2.4289 S.3 1 LIG1 -0.1311 13 C -1.0714 3.6061 -0.6803 C.2 1 LIG1 -0.0211 14 C 3.5999 0.3043 -2.7254 C.2 1 LIG1 0.2592 15 C -1.6024 2.0331 1.1711 C.2 1 LIG1 0.3514 16 S -1.8059 6.0419 0.4367 S.3 1 LIG1 -0.0801 17 C -0.1438 4.1577 -1.7726 C.3 1 LIG1 0.0196 18 C 3.6991 -0.3735 -4.0977 C.3 1 LIG1 0.2030 19 O 0.1246 -0.5460 -0.0072 O.2 1 LIG1 -0.2731 20 C -2.2721 4.5256 -0.4506 C.3 1 LIG1 0.0253 21 O 4.5675 0.9117 -2.2679 O.2 1 LIG1 -0.2713 22 O -0.8563 1.6360 2.2434 O.3 1 LIG1 -0.4763 23 C 2.3149 -0.4494 -6.0555 C.2 1 LIG1 0.2953 24 OXT -2.8280 1.9438 1.1720 O.2 1 LIG1 -0.2437 25 O 1.2514 -0.4200 -6.6695 O.2 1 LIG1 -0.2546 26 C 4.2254 -1.7939 -3.9203 C.ar 1 LIG1 0.0017 27 O 2.4179 -0.3318 -4.7223 O.3 1 LIG1 -0.4492 28 C -2.6273 8.9187 1.7697 C.3 1 LIG1 0.0346 29 H 2.2258 2.9335 -0.2612 H 1 LIG1 0.0644 30 C 3.3429 -2.8588 -3.6308 C.ar 1 LIG1 -0.0546 31 C 5.6102 -2.0492 -4.0205 C.ar 1 LIG1 -0.0546 32 C 6.1064 -3.3556 -3.8447 C.ar 1 LIG1 -0.0614 33 C 3.8396 -4.1649 -3.4552 C.ar 1 LIG1 -0.0614 34 C 5.2212 -4.4139 -3.5633 C.ar 1 LIG1 -0.0617 35 HA 2.9459 0.6656 -0.0371 H 1 LIG1 0.0622 36 H 1.6830 -0.3143 -2.5211 H 1 LIG1 0.1497 37 H 0.3749 5.0290 -1.3726 H 1 LIG1 0.0423 38 H -0.7367 4.5054 -2.6188 H 1 LIG1 0.0423 39 H 4.4141 0.2020 -4.6909 H 1 LIG1 0.0885 40 H -2.6904 4.7980 -1.4200 H 1 LIG1 0.0427 41 H -3.0874 4.0521 0.0875 H 1 LIG1 0.0427 42 H -1.3931 1.2972 2.9430 H 1 LIG1 0.2954 43 H 3.2982 -0.5766 -6.5100 H 1 LIG1 0.1512 44 H -3.1350 9.8192 2.1178 H 1 LIG1 0.0474 45 H -2.2229 8.3853 2.6301 H 1 LIG1 0.0474 46 H -1.8079 9.2067 1.1107 H 1 LIG1 0.0474 47 H 2.2817 -2.6773 -3.5417 H 1 LIG1 0.0622 48 H 6.2971 -1.2424 -4.2310 H 1 LIG1 0.0622 49 H 7.1668 -3.5454 -3.9239 H 1 LIG1 0.0618 50 H 3.1605 -4.9756 -3.2361 H 1 LIG1 0.0618 51 H 5.6021 -5.4155 -3.4279 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9209 0.9283 -0.8262 N.am 1 LIG1 -0.2490 2 C -0.8893 -0.4378 -0.6271 C.2 1 LIG1 0.2440 3 CA -0.6736 -0.6980 -2.1198 C.3 1 LIG1 0.1284 4 C -0.6610 0.8281 -2.2611 C.3 1 LIG1 0.1042 5 C -1.4235 7.0997 0.6334 C.ar 1 LIG1 0.2094 6 CA -1.2142 2.0497 -0.0419 C.2 1 LIG1 0.1228 7 N -0.8053 8.2838 0.7233 N.ar 1 LIG1 -0.2233 8 N -2.5786 7.1308 1.2884 N.ar 1 LIG1 -0.1015 9 N -2.6414 8.4149 1.7952 N.ar 1 LIG1 -0.0222 10 N -1.5897 9.1052 1.4624 N.ar 1 LIG1 -0.0435 11 N 0.6212 -1.3025 -2.4065 N.am 1 LIG1 -0.2984 12 S -2.0340 1.6990 -3.0724 S.3 1 LIG1 -0.1311 13 C -1.7384 3.1596 -0.6360 C.2 1 LIG1 -0.0211 14 C 1.1270 -1.4688 -3.6376 C.2 1 LIG1 0.2592 15 C -0.9010 1.9929 1.3866 C.2 1 LIG1 0.3514 16 S -0.7470 5.7270 -0.2491 S.3 1 LIG1 -0.0801 17 C -1.9702 3.2659 -2.1500 C.3 1 LIG1 0.0196 18 C 2.5336 -2.0724 -3.7393 C.3 1 LIG1 0.2030 19 O -1.0179 -1.1180 0.3682 O.2 1 LIG1 -0.2731 20 C -2.0330 4.4833 0.0719 C.3 1 LIG1 0.0253 21 O 0.5249 -1.1387 -4.6589 O.2 1 LIG1 -0.2713 22 O 0.3335 1.4596 1.6216 O.3 1 LIG1 -0.4763 23 C 3.6751 -3.9230 -2.7270 C.2 1 LIG1 0.2953 24 OXT -1.6443 2.3338 2.3040 O.2 1 LIG1 -0.2437 25 O 3.9041 -4.7395 -1.8383 O.2 1 LIG1 -0.2546 26 C 3.5581 -0.9428 -3.7590 C.ar 1 LIG1 0.0017 27 O 2.7274 -2.9749 -2.6526 O.3 1 LIG1 -0.4492 28 C 0.4604 8.7407 0.1852 C.3 1 LIG1 0.0346 29 H 0.3039 1.2488 -2.5517 H 1 LIG1 0.0644 30 C 4.0249 -0.3727 -2.5533 C.ar 1 LIG1 -0.0546 31 C 4.0274 -0.4386 -4.9914 C.ar 1 LIG1 -0.0546 32 C 4.9612 0.6155 -5.0183 C.ar 1 LIG1 -0.0614 33 C 4.9585 0.6813 -2.5809 C.ar 1 LIG1 -0.0614 34 C 5.4278 1.1748 -3.8133 C.ar 1 LIG1 -0.0617 35 HA -1.5149 -1.1709 -2.6287 H 1 LIG1 0.0622 36 H 1.1738 -1.6098 -1.6185 H 1 LIG1 0.1497 37 H -1.1722 3.8742 -2.5760 H 1 LIG1 0.0423 38 H -2.9049 3.7924 -2.3435 H 1 LIG1 0.0423 39 H 2.5834 -2.6205 -4.6834 H 1 LIG1 0.0885 40 H -2.9902 4.8628 -0.2868 H 1 LIG1 0.0427 41 H -2.1492 4.3835 1.1471 H 1 LIG1 0.0427 42 H 0.5185 1.3873 2.5451 H 1 LIG1 0.2954 43 H 4.2085 -3.8634 -3.6765 H 1 LIG1 0.1512 44 H 0.6447 9.7783 0.4667 H 1 LIG1 0.0474 45 H 1.2683 8.1199 0.5729 H 1 LIG1 0.0474 46 H 0.4437 8.6666 -0.9024 H 1 LIG1 0.0474 47 H 3.6675 -0.7415 -1.6030 H 1 LIG1 0.0622 48 H 3.6703 -0.8578 -5.9209 H 1 LIG1 0.0622 49 H 5.3179 0.9964 -5.9640 H 1 LIG1 0.0618 50 H 5.3136 1.1122 -1.6563 H 1 LIG1 0.0618 51 H 6.1434 1.9836 -3.8344 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4988 0.9447 -0.2527 N.am 1 LIG1 -0.2490 2 C -0.7580 -0.4042 -0.3948 C.2 1 LIG1 0.2440 3 CA 0.7236 -0.7538 -0.2362 C.3 1 LIG1 0.1284 4 C 0.9472 0.7598 -0.1453 C.3 1 LIG1 0.1042 5 C -1.6982 7.1798 0.1392 C.ar 1 LIG1 0.2094 6 CA -1.2693 2.1053 -0.1176 C.2 1 LIG1 0.1228 7 N -1.5621 8.3849 -0.4279 N.ar 1 LIG1 -0.2233 8 N -2.6233 7.2193 1.0914 N.ar 1 LIG1 -0.1015 9 N -3.0578 8.5311 1.0817 N.ar 1 LIG1 -0.0222 10 N -2.4302 9.2291 0.1804 N.ar 1 LIG1 -0.0435 11 N 1.2983 -1.3404 -1.4407 N.am 1 LIG1 -0.2984 12 S 1.4278 1.5366 1.4256 S.3 1 LIG1 -0.1311 13 C -0.7688 3.1588 0.5889 C.2 1 LIG1 -0.0211 14 C 2.6074 -1.5668 -1.6204 C.2 1 LIG1 0.2592 15 C -2.5716 2.1498 -0.7840 C.2 1 LIG1 0.3514 16 S -0.7493 5.7734 -0.3533 S.3 1 LIG1 -0.0801 17 C 0.6395 3.1607 1.2005 C.3 1 LIG1 0.0196 18 C 3.0215 -2.1714 -2.9734 C.3 1 LIG1 0.2030 19 O -1.7887 -1.0223 -0.5538 O.2 1 LIG1 -0.2731 20 C -1.4548 4.5161 0.7536 C.3 1 LIG1 0.0253 21 O 3.4565 -1.3072 -0.7673 O.2 1 LIG1 -0.2713 22 O -2.5127 1.6692 -2.0604 O.3 1 LIG1 -0.4763 23 C 3.8607 -4.3513 -2.3132 C.2 1 LIG1 0.2953 24 OXT -3.6282 2.5272 -0.2825 O.2 1 LIG1 -0.2437 25 O 2.7666 -4.8150 -1.9917 O.2 1 LIG1 -0.2546 26 C 3.4183 -1.0464 -3.9189 C.ar 1 LIG1 0.0017 27 O 4.0857 -3.1093 -2.7953 O.3 1 LIG1 -0.4492 28 C -0.6946 8.8431 -1.4947 C.3 1 LIG1 0.0346 29 H 1.4971 1.1885 -0.9856 H 1 LIG1 0.0644 30 C 4.7444 -0.5602 -3.9398 C.ar 1 LIG1 -0.0546 31 C 2.4514 -0.4599 -4.7647 C.ar 1 LIG1 -0.0546 32 C 2.8088 0.5933 -5.6289 C.ar 1 LIG1 -0.0614 33 C 5.1011 0.4929 -4.8044 C.ar 1 LIG1 -0.0614 34 C 4.1338 1.0691 -5.6499 C.ar 1 LIG1 -0.0617 35 HA 0.9730 -1.2821 0.6854 H 1 LIG1 0.0622 36 H 0.6586 -1.5869 -2.1823 H 1 LIG1 0.1497 37 H 0.6166 3.6462 2.1763 H 1 LIG1 0.0423 38 H 1.2876 3.7635 0.5642 H 1 LIG1 0.0423 39 H 2.1652 -2.6854 -3.4170 H 1 LIG1 0.0885 40 H -2.5279 4.4823 0.5902 H 1 LIG1 0.0427 41 H -1.3314 4.8439 1.7863 H 1 LIG1 0.0427 42 H -3.3610 1.6628 -2.4762 H 1 LIG1 0.2954 43 H 4.8066 -4.8894 -2.2532 H 1 LIG1 0.1512 44 H -0.8631 9.9013 -1.6983 H 1 LIG1 0.0474 45 H 0.3469 8.6994 -1.2065 H 1 LIG1 0.0474 46 H -0.8963 8.2718 -2.4011 H 1 LIG1 0.0474 47 H 5.4917 -0.9908 -3.2894 H 1 LIG1 0.0622 48 H 1.4313 -0.8150 -4.7529 H 1 LIG1 0.0622 49 H 2.0657 1.0373 -6.2750 H 1 LIG1 0.0618 50 H 6.1168 0.8601 -4.8169 H 1 LIG1 0.0618 51 H 4.4076 1.8772 -6.3122 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8701 1.7386 -1.4795 N.am 1 LIG1 -0.2490 2 C -0.9246 0.4003 -1.8144 C.2 1 LIG1 0.2440 3 CA 0.1412 0.5822 -2.8969 C.3 1 LIG1 0.1284 4 C 0.2781 2.0092 -2.3441 C.3 1 LIG1 0.1042 5 C -2.0613 6.9956 1.8969 C.ar 1 LIG1 0.2094 6 CA -1.4496 2.5236 -0.4767 C.2 1 LIG1 0.1228 7 N -2.4620 8.2728 1.8741 N.ar 1 LIG1 -0.2233 8 N -2.0850 6.5261 3.1392 N.ar 1 LIG1 -0.1015 9 N -2.5285 7.5962 3.8928 N.ar 1 LIG1 -0.0222 10 N -2.7542 8.6377 3.1460 N.ar 1 LIG1 -0.0435 11 N 1.3153 -0.2541 -2.6762 N.am 1 LIG1 -0.2984 12 S 1.6199 2.5264 -1.2212 S.3 1 LIG1 -0.1311 13 C -0.7046 3.4958 0.1237 C.2 1 LIG1 -0.0211 14 C 2.4068 -0.2461 -3.4546 C.2 1 LIG1 0.2592 15 C -2.8582 2.2843 -0.1535 C.2 1 LIG1 0.3514 16 S -1.5790 6.1139 0.4440 S.3 1 LIG1 -0.0801 17 C 0.7387 3.8162 -0.2902 C.3 1 LIG1 0.0196 18 C 3.5446 -1.2023 -3.0534 C.3 1 LIG1 0.2030 19 O -1.5741 -0.5221 -1.3704 O.2 1 LIG1 -0.2731 20 C -1.2188 4.4867 1.1695 C.3 1 LIG1 0.0253 21 O 2.5225 0.4891 -4.4356 O.2 1 LIG1 -0.2713 22 O -3.6099 2.0505 -1.2690 O.3 1 LIG1 -0.4763 23 C 4.5954 -0.0509 -1.1932 C.2 1 LIG1 0.2953 24 OXT -3.3481 2.2421 0.9727 O.2 1 LIG1 -0.2437 25 O 3.6973 -0.2750 -0.3816 O.2 1 LIG1 -0.2546 26 C 3.9984 -2.0121 -4.2618 C.ar 1 LIG1 0.0017 27 O 4.6201 -0.4547 -2.4821 O.3 1 LIG1 -0.4492 28 C -2.6044 9.2068 0.7752 C.3 1 LIG1 0.0346 29 H 0.0794 2.7746 -3.0958 H 1 LIG1 0.0644 30 C 5.0655 -1.5639 -5.0723 C.ar 1 LIG1 -0.0546 31 C 3.3347 -3.2137 -4.5932 C.ar 1 LIG1 -0.0546 32 C 3.7391 -3.9634 -5.7149 C.ar 1 LIG1 -0.0614 33 C 5.4693 -2.3140 -6.1940 C.ar 1 LIG1 -0.0614 34 C 4.8072 -3.5145 -6.5148 C.ar 1 LIG1 -0.0617 35 HA -0.2426 0.5568 -3.9181 H 1 LIG1 0.0622 36 H 1.2999 -0.8668 -1.8732 H 1 LIG1 0.1497 37 H 1.3355 4.0380 0.5947 H 1 LIG1 0.0423 38 H 0.7275 4.7214 -0.8974 H 1 LIG1 0.0423 39 H 3.1715 -1.9208 -2.3193 H 1 LIG1 0.0885 40 H -2.1040 4.1444 1.6965 H 1 LIG1 0.0427 41 H -0.4560 4.6044 1.9398 H 1 LIG1 0.0427 42 H -4.5098 1.8575 -1.0561 H 1 LIG1 0.2954 43 H 5.5049 0.5087 -0.9755 H 1 LIG1 0.1512 44 H -2.9617 10.1722 1.1361 H 1 LIG1 0.0474 45 H -1.6400 9.3465 0.2864 H 1 LIG1 0.0474 46 H -3.3181 8.8135 0.0510 H 1 LIG1 0.0474 47 H 5.5758 -0.6407 -4.8401 H 1 LIG1 0.0622 48 H 2.5117 -3.5641 -3.9875 H 1 LIG1 0.0622 49 H 3.2286 -4.8825 -5.9625 H 1 LIG1 0.0618 50 H 6.2860 -1.9667 -6.8096 H 1 LIG1 0.0618 51 H 5.1167 -4.0891 -7.3755 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3120 1.5875 -0.0421 N.am 1 LIG1 -0.2490 2 C 0.5043 0.2245 0.0642 C.2 1 LIG1 0.2440 3 CA 1.9404 0.3435 -0.4594 C.3 1 LIG1 0.1284 4 C 1.5976 1.8182 -0.6994 C.3 1 LIG1 0.1042 5 C -2.8839 7.0854 -0.0237 C.ar 1 LIG1 0.2094 6 CA -0.7854 2.4407 0.1148 C.2 1 LIG1 0.1228 7 N -2.9481 8.3394 0.4411 N.ar 1 LIG1 -0.2233 8 N -4.0468 6.7310 -0.5587 N.ar 1 LIG1 -0.1015 9 N -4.8440 7.8482 -0.3967 N.ar 1 LIG1 -0.0222 10 N -4.1961 8.8078 0.1972 N.ar 1 LIG1 -0.0435 11 N 2.1625 -0.3826 -1.7032 N.am 1 LIG1 -0.2984 12 S 1.1932 2.4780 -2.3511 S.3 1 LIG1 -0.1311 13 C -0.9454 3.4864 -0.7465 C.2 1 LIG1 -0.0211 14 C 2.5880 -1.6513 -1.7852 C.2 1 LIG1 0.2592 15 C -1.6908 2.1867 1.2379 C.2 1 LIG1 0.3514 16 S -1.4264 6.0932 0.0868 S.3 1 LIG1 -0.0801 17 C 0.0618 3.8148 -1.8584 C.3 1 LIG1 0.0196 18 C 2.7143 -2.2470 -3.1979 C.3 1 LIG1 0.2030 19 O -0.2294 -0.6727 0.4199 O.2 1 LIG1 -0.2731 20 C -2.0403 4.5506 -0.6529 C.3 1 LIG1 0.0253 21 O 2.8737 -2.3306 -0.7998 O.2 1 LIG1 -0.2713 22 O -1.0176 1.8338 2.3721 O.3 1 LIG1 -0.4763 23 C 0.3854 -2.4905 -3.8489 C.2 1 LIG1 0.2953 24 OXT -2.9186 2.2273 1.2045 O.2 1 LIG1 -0.2437 25 O 0.1234 -3.3904 -3.0515 O.2 1 LIG1 -0.2546 26 C 4.0204 -1.7793 -3.8258 C.ar 1 LIG1 0.0017 27 O 1.5841 -1.8835 -3.9968 O.3 1 LIG1 -0.4492 28 C -1.9541 9.1630 1.0998 C.3 1 LIG1 0.0346 29 H 2.2456 2.5020 -0.1487 H 1 LIG1 0.0644 30 C 4.0634 -0.6054 -4.6113 C.ar 1 LIG1 -0.0546 31 C 5.2095 -2.5073 -3.6027 C.ar 1 LIG1 -0.0546 32 C 6.4252 -2.0731 -4.1660 C.ar 1 LIG1 -0.0614 33 C 5.2794 -0.1716 -5.1740 C.ar 1 LIG1 -0.0614 34 C 6.4603 -0.9058 -4.9526 C.ar 1 LIG1 -0.0617 35 HA 2.7215 0.2106 0.2909 H 1 LIG1 0.0622 36 H 1.9485 0.1055 -2.5613 H 1 LIG1 0.1497 37 H 0.6648 4.6627 -1.5332 H 1 LIG1 0.0423 38 H -0.4702 4.1329 -2.7552 H 1 LIG1 0.0423 39 H 2.7619 -3.3355 -3.1178 H 1 LIG1 0.0885 40 H -2.4054 4.7616 -1.6585 H 1 LIG1 0.0427 41 H -2.9143 4.2289 -0.0951 H 1 LIG1 0.0427 42 H -1.6042 1.6299 3.0838 H 1 LIG1 0.2954 43 H -0.3251 -2.0567 -4.5524 H 1 LIG1 0.1512 44 H -2.3670 10.1434 1.3410 H 1 LIG1 0.0474 45 H -1.6303 8.6788 2.0214 H 1 LIG1 0.0474 46 H -1.0935 9.2931 0.4434 H 1 LIG1 0.0474 47 H 3.1653 -0.0303 -4.7835 H 1 LIG1 0.0622 48 H 5.1924 -3.4009 -2.9958 H 1 LIG1 0.0622 49 H 7.3313 -2.6349 -3.9929 H 1 LIG1 0.0618 50 H 5.3064 0.7258 -5.7744 H 1 LIG1 0.0618 51 H 7.3928 -0.5726 -5.3839 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.6565 1.8888 -1.8102 N.am 1 LIG1 -0.2490 2 C -0.6210 0.5848 -2.2635 C.2 1 LIG1 0.2440 3 CA 0.5418 0.8955 -3.2088 C.3 1 LIG1 0.1284 4 C 0.4874 2.3084 -2.6180 C.3 1 LIG1 0.1042 5 C -2.6263 6.9281 1.5370 C.ar 1 LIG1 0.2094 6 CA -1.5058 2.6439 -0.9932 C.2 1 LIG1 0.1228 7 N -2.3440 7.8141 2.5002 N.ar 1 LIG1 -0.2233 8 N -3.9237 6.9522 1.2531 N.ar 1 LIG1 -0.1015 9 N -4.4348 7.9132 2.1046 N.ar 1 LIG1 -0.0222 10 N -3.5001 8.4293 2.8485 N.ar 1 LIG1 -0.0435 11 N 1.7622 0.1799 -2.8577 N.am 1 LIG1 -0.2984 12 S -0.1000 3.7108 -3.6131 S.3 1 LIG1 -0.1311 13 C -1.6239 3.9845 -1.2134 C.2 1 LIG1 -0.0211 14 C 2.9569 0.3873 -3.4314 C.2 1 LIG1 0.2592 15 C -2.2021 1.9595 0.0971 C.2 1 LIG1 0.3514 16 S -1.4003 5.9010 0.7869 S.3 1 LIG1 -0.0801 17 C -0.8169 4.7288 -2.2867 C.3 1 LIG1 0.0196 18 C 4.1268 -0.4773 -2.9442 C.3 1 LIG1 0.2030 19 O -1.2961 -0.3871 -2.0002 O.2 1 LIG1 -0.2731 20 C -2.4449 4.9503 -0.3571 C.3 1 LIG1 0.0253 21 O 3.1363 1.2198 -4.3198 O.2 1 LIG1 -0.2713 22 O -1.3772 1.1174 0.7855 O.3 1 LIG1 -0.4763 23 C 4.9640 -1.1530 -0.7821 C.2 1 LIG1 0.2953 24 OXT -3.3950 2.0659 0.3728 O.2 1 LIG1 -0.2437 25 O 6.1351 -1.2727 -1.1411 O.2 1 LIG1 -0.2546 26 C 4.2281 -1.7228 -3.8187 C.ar 1 LIG1 0.0017 27 O 3.9297 -0.7836 -1.5633 O.3 1 LIG1 -0.4492 28 C -1.0907 8.1555 3.1427 C.3 1 LIG1 0.0346 29 H 1.3576 2.5828 -2.0182 H 1 LIG1 0.0644 30 C 5.0969 -1.7329 -4.9314 C.ar 1 LIG1 -0.0546 31 C 3.4430 -2.8642 -3.5413 C.ar 1 LIG1 -0.0546 32 C 3.5341 -4.0053 -4.3617 C.ar 1 LIG1 -0.0614 33 C 5.1876 -2.8743 -5.7516 C.ar 1 LIG1 -0.0614 34 C 4.4072 -4.0110 -5.4664 C.ar 1 LIG1 -0.0617 35 HA 0.2895 0.8626 -4.2698 H 1 LIG1 0.0622 36 H 1.6962 -0.5208 -2.1332 H 1 LIG1 0.1497 37 H -0.0030 5.2612 -1.7944 H 1 LIG1 0.0423 38 H -1.4442 5.4831 -2.7621 H 1 LIG1 0.0423 39 H 5.0350 0.1189 -3.0612 H 1 LIG1 0.0885 40 H -2.9666 5.6424 -1.0187 H 1 LIG1 0.0427 41 H -3.2251 4.4625 0.2200 H 1 LIG1 0.0427 42 H -1.8366 0.6476 1.4642 H 1 LIG1 0.2954 43 H 4.6019 -1.3349 0.2297 H 1 LIG1 0.1512 44 H -1.2439 8.9302 3.8952 H 1 LIG1 0.0474 45 H -0.6739 7.2711 3.6250 H 1 LIG1 0.0474 46 H -0.3849 8.5214 2.3966 H 1 LIG1 0.0474 47 H 5.6963 -0.8636 -5.1597 H 1 LIG1 0.0622 48 H 2.7677 -2.8681 -2.6983 H 1 LIG1 0.0622 49 H 2.9331 -4.8760 -4.1441 H 1 LIG1 0.0618 50 H 5.8553 -2.8770 -6.6006 H 1 LIG1 0.0618 51 H 4.4767 -4.8860 -6.0958 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3047 0.9429 -0.0371 N.am 1 LIG1 -0.2490 2 C -0.5153 -0.4188 -0.1279 C.2 1 LIG1 0.2440 3 CA 0.9817 -0.7071 0.0072 C.3 1 LIG1 0.1284 4 C 1.1492 0.8160 0.0432 C.3 1 LIG1 0.1042 5 C -1.7295 7.1391 0.1729 C.ar 1 LIG1 0.2094 6 CA -1.1156 2.0779 0.0767 C.2 1 LIG1 0.1228 7 N -1.6506 8.3284 -0.4369 N.ar 1 LIG1 -0.2233 8 N -2.6351 7.1772 1.1439 N.ar 1 LIG1 -0.1015 9 N -3.1183 8.4712 1.1003 N.ar 1 LIG1 -0.0222 10 N -2.5365 9.1605 0.1624 N.ar 1 LIG1 -0.0435 11 N 1.5507 -1.3100 -1.1915 N.am 1 LIG1 -0.2984 12 S 1.6336 1.6629 1.5762 S.3 1 LIG1 -0.1311 13 C -0.6404 3.1729 0.7360 C.2 1 LIG1 -0.0211 14 C 2.8626 -1.4969 -1.3996 C.2 1 LIG1 0.2592 15 C -2.4324 2.0512 -0.5614 C.2 1 LIG1 0.3514 16 S -0.7396 5.7524 -0.2937 S.3 1 LIG1 -0.0801 17 C 0.7795 3.2480 1.3153 C.3 1 LIG1 0.0196 18 C 3.2768 -2.0947 -2.7500 C.3 1 LIG1 0.2030 19 O -1.5249 -1.0801 -0.2418 O.2 1 LIG1 -0.2731 20 C -1.3735 4.5087 0.8705 C.3 1 LIG1 0.0253 21 O 3.7216 -1.1892 -0.5738 O.2 1 LIG1 -0.2713 22 O -2.3826 1.5293 -1.8219 O.3 1 LIG1 -0.4763 23 C 2.5344 -3.9594 -4.0924 C.2 1 LIG1 0.2953 24 OXT -3.4917 2.4063 -0.0492 O.2 1 LIG1 -0.2437 25 O 3.6204 -4.1509 -4.6389 O.2 1 LIG1 -0.2546 26 C 3.5160 -0.9608 -3.7417 C.ar 1 LIG1 0.0017 27 O 2.2636 -3.0036 -3.1815 O.3 1 LIG1 -0.4492 28 C -0.8237 8.7813 -1.5375 C.3 1 LIG1 0.0346 29 H 1.6641 1.2364 -0.8232 H 1 LIG1 0.0644 30 C 4.8207 -0.4574 -3.9345 C.ar 1 LIG1 -0.0546 31 C 2.4389 -0.3874 -4.4542 C.ar 1 LIG1 -0.0546 32 C 2.6667 0.6700 -5.3559 C.ar 1 LIG1 -0.0614 33 C 5.0480 0.6000 -4.8367 C.ar 1 LIG1 -0.0614 34 C 3.9714 1.1632 -5.5483 C.ar 1 LIG1 -0.0617 35 HA 1.2722 -1.1948 0.9389 H 1 LIG1 0.0622 36 H 0.9074 -1.5974 -1.9153 H 1 LIG1 0.1497 37 H 0.7590 3.7652 2.2747 H 1 LIG1 0.0423 38 H 1.3905 3.8525 0.6448 H 1 LIG1 0.0423 39 H 4.2119 -2.6364 -2.5885 H 1 LIG1 0.0885 40 H -2.4479 4.4296 0.7326 H 1 LIG1 0.0427 41 H -1.2406 4.8762 1.8885 H 1 LIG1 0.0427 42 H -3.2386 1.4771 -2.2179 H 1 LIG1 0.2954 43 H 1.6333 -4.5440 -4.2772 H 1 LIG1 0.1512 44 H -1.0347 9.8257 -1.7714 H 1 LIG1 0.0474 45 H 0.2284 8.6844 -1.2688 H 1 LIG1 0.0474 46 H -1.0242 8.1735 -2.4200 H 1 LIG1 0.0474 47 H 5.6517 -0.8806 -3.3892 H 1 LIG1 0.0622 48 H 1.4339 -0.7564 -4.3105 H 1 LIG1 0.0622 49 H 1.8401 1.1036 -5.8994 H 1 LIG1 0.0618 50 H 6.0486 0.9800 -4.9816 H 1 LIG1 0.0618 51 H 4.1461 1.9744 -6.2397 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CEFAMANDOLE NAFATE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.6367 1.8681 -1.7121 N.am 1 LIG1 -0.2490 2 C -0.5346 0.5404 -2.0766 C.2 1 LIG1 0.2440 3 CA 0.4687 0.8758 -3.1819 C.3 1 LIG1 0.1284 4 C 0.4434 2.2966 -2.6001 C.3 1 LIG1 0.1042 5 C -2.3587 6.8670 1.8226 C.ar 1 LIG1 0.2094 6 CA -1.2780 2.5548 -0.6755 C.2 1 LIG1 0.1228 7 N -2.9147 8.0848 1.8415 N.ar 1 LIG1 -0.2233 8 N -2.2870 6.3729 3.0535 N.ar 1 LIG1 -0.1015 9 N -2.8366 7.3639 3.8444 N.ar 1 LIG1 -0.0222 10 N -3.2116 8.3844 3.1293 N.ar 1 LIG1 -0.0435 11 N 1.7473 0.1984 -3.0060 N.am 1 LIG1 -0.2984 12 S 1.7462 2.9474 -1.5005 S.3 1 LIG1 -0.1311 13 C -0.6391 3.5974 -0.0709 C.2 1 LIG1 -0.0211 14 C 2.7812 0.2946 -3.8550 C.2 1 LIG1 0.2592 15 C -2.6372 2.1383 -0.3217 C.2 1 LIG1 0.3514 16 S -1.8148 6.0820 0.3364 S.3 1 LIG1 -0.0801 17 C 0.7424 4.1000 -0.5143 C.3 1 LIG1 0.0196 18 C 4.0579 -0.4716 -3.4876 C.3 1 LIG1 0.2030 19 O -1.0507 -0.4645 -1.6367 O.2 1 LIG1 -0.2731 20 C -1.2391 4.4959 1.0121 C.3 1 LIG1 0.0253 21 O 2.7370 0.9564 -4.8917 O.2 1 LIG1 -0.2713 22 O -3.3859 1.8360 -1.4227 O.3 1 LIG1 -0.4763 23 C 5.4003 -0.6747 -1.4905 C.2 1 LIG1 0.2953 24 OXT -3.0862 2.0143 0.8154 O.2 1 LIG1 -0.2437 25 O 6.4591 -0.8878 -2.0807 O.2 1 LIG1 -0.2546 26 C 3.9867 -1.8777 -4.0742 C.ar 1 LIG1 0.0017 27 O 4.1997 -0.4690 -2.0667 O.3 1 LIG1 -0.4492 28 C -3.2044 9.0162 0.7697 C.3 1 LIG1 0.0346 29 H 0.1309 3.0474 -3.3274 H 1 LIG1 0.0644 30 C 4.5563 -2.1423 -5.3385 C.ar 1 LIG1 -0.0546 31 C 3.3351 -2.9187 -3.3755 C.ar 1 LIG1 -0.0546 32 C 3.2638 -4.2108 -3.9311 C.ar 1 LIG1 -0.0614 33 C 4.4847 -3.4347 -5.8937 C.ar 1 LIG1 -0.0614 34 C 3.8396 -4.4695 -5.1897 C.ar 1 LIG1 -0.0617 35 HA 0.0630 0.8209 -4.1935 H 1 LIG1 0.0622 36 H 1.8646 -0.3597 -2.1725 H 1 LIG1 0.1497 37 H 1.3332 4.3739 0.3600 H 1 LIG1 0.0423 38 H 0.6039 5.0100 -1.0982 H 1 LIG1 0.0423 39 H 4.8949 0.0647 -3.9412 H 1 LIG1 0.0885 40 H -2.0607 4.0372 1.5534 H 1 LIG1 0.0427 41 H -0.4742 4.6893 1.7648 H 1 LIG1 0.0427 42 H -4.2492 1.5300 -1.1914 H 1 LIG1 0.2954 43 H 5.2907 -0.6263 -0.4072 H 1 LIG1 0.1512 44 H -3.6675 9.9219 1.1633 H 1 LIG1 0.0474 45 H -2.2797 9.2849 0.2585 H 1 LIG1 0.0474 46 H -3.8851 8.5522 0.0557 H 1 LIG1 0.0474 47 H 5.0498 -1.3531 -5.8870 H 1 LIG1 0.0622 48 H 2.8872 -2.7294 -2.4110 H 1 LIG1 0.0622 49 H 2.7662 -5.0035 -3.3919 H 1 LIG1 0.0618 50 H 4.9240 -3.6317 -6.8605 H 1 LIG1 0.0618 51 H 3.7845 -5.4604 -5.6159 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 1 3 1 6 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 11 1 8 3 35 1 9 4 12 1 10 4 29 1 11 5 16 1 12 5 7 ar 13 5 8 ar 14 6 13 2 15 6 15 1 16 7 10 ar 17 7 28 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 36 1 22 12 17 1 23 13 17 1 24 13 20 1 25 14 18 1 26 14 21 2 27 15 22 1 28 15 24 2 29 16 20 1 30 17 37 1 31 17 38 1 32 18 26 1 33 18 27 1 34 18 39 1 35 20 40 1 36 20 41 1 37 22 42 1 38 23 27 1 39 23 25 2 40 23 43 1 41 26 30 ar 42 26 31 ar 43 28 44 1 44 28 45 1 45 28 46 1 46 30 33 ar 47 30 47 1 48 31 32 ar 49 31 48 1 50 32 34 ar 51 32 49 1 52 33 34 ar 53 33 50 1 54 34 51 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4846 1.9634 1.0408 S.3 1 LIG1 -0.1273 2 O 1.6837 -2.1314 2.4196 O.2 1 LIG1 -0.2734 3 O 2.4557 0.8469 -1.6146 O.3 1 LIG1 -0.4793 4 O -2.9079 0.3302 1.9248 O.2 1 LIG1 -0.2738 5 OXT 4.4119 0.0370 -0.8346 O.2 1 LIG1 -0.2489 6 N 1.5211 -0.3416 0.8884 N.am 1 LIG1 -0.2708 7 N -0.9381 -0.3388 2.7854 N.am 1 LIG1 -0.3002 8 N -2.1221 -0.0707 5.3067 N.3 1 LIG1 -0.3174 9 C 0.2003 0.2021 0.6286 C.3 1 LIG1 0.1005 10 CA -0.3701 -0.8832 1.5587 C.3 1 LIG1 0.1277 11 CA 2.7330 0.4437 0.8372 C.3 1 LIG1 0.1379 12 C 2.2805 1.8349 1.4005 C.3 1 LIG1 0.0417 13 C 1.0851 -1.3299 1.7356 C.2 1 LIG1 0.2402 14 C -2.4984 0.8676 4.2592 C.3 1 LIG1 0.0936 15 C 3.0295 3.0467 0.8064 C.3 1 LIG1 -0.0484 16 C 2.4623 1.8529 2.9306 C.3 1 LIG1 -0.0484 17 C -4.0197 1.1375 4.4362 C.3 1 LIG1 -0.0263 18 C -1.6970 2.1713 4.5127 C.3 1 LIG1 -0.0263 19 C -2.1365 0.2574 2.8814 C.2 1 LIG1 0.2337 20 C 3.2706 0.4282 -0.6031 C.2 1 LIG1 0.3269 21 C -4.5351 2.3671 3.6585 C.3 1 LIG1 -0.0509 22 C -2.2078 3.3616 3.6821 C.3 1 LIG1 -0.0509 23 C -3.6964 3.6185 3.9535 C.3 1 LIG1 -0.0529 24 H -0.1117 0.0846 -0.4103 H 1 LIG1 0.0640 25 HA -1.0129 -1.5967 1.0411 H 1 LIG1 0.0622 26 HA 3.4907 -0.0021 1.4837 H 1 LIG1 0.0631 27 H -0.3715 -0.3831 3.6207 H 1 LIG1 0.1496 28 H 4.1074 2.9509 0.9408 H 1 LIG1 0.0244 29 H 2.8332 3.1709 -0.2585 H 1 LIG1 0.0244 30 H 2.7202 3.9733 1.2909 H 1 LIG1 0.0244 31 H 3.5135 1.7594 3.2051 H 1 LIG1 0.0244 32 H 2.0902 2.7823 3.3630 H 1 LIG1 0.0244 33 H 1.9235 1.0358 3.4108 H 1 LIG1 0.0244 34 H -4.5985 0.2584 4.1480 H 1 LIG1 0.0288 35 H -4.2389 1.2996 5.4931 H 1 LIG1 0.0288 36 H -1.7557 2.4414 5.5685 H 1 LIG1 0.0288 37 H -0.6360 2.0182 4.3077 H 1 LIG1 0.0288 38 H -4.5290 2.1726 2.5865 H 1 LIG1 0.0266 39 H -5.5770 2.5541 3.9198 H 1 LIG1 0.0266 40 H -1.6292 4.2539 3.9225 H 1 LIG1 0.0266 41 H -2.0525 3.1737 2.6190 H 1 LIG1 0.0266 42 H -4.0475 4.4530 3.3456 H 1 LIG1 0.0265 43 H -3.8332 3.9147 4.9943 H 1 LIG1 0.0265 44 H -2.2911 0.3527 6.2077 H 1 LIG1 0.1192 45 H -2.7260 -0.8788 5.2578 H 1 LIG1 0.1192 46 H 2.8794 0.7936 -2.4572 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1453 2.5793 0.4208 S.3 1 LIG1 -0.1273 2 O 0.7300 -1.9691 1.0588 O.2 1 LIG1 -0.2734 3 O 2.8860 -1.4259 -1.0659 O.3 1 LIG1 -0.4793 4 O -2.3107 1.9682 2.7272 O.2 1 LIG1 -0.2738 5 OXT 4.7153 -1.0171 0.1852 O.2 1 LIG1 -0.2489 6 N 1.6165 0.2271 1.1717 N.am 1 LIG1 -0.2708 7 N -1.1407 0.0498 2.7341 N.am 1 LIG1 -0.3002 8 N -2.5220 -0.9243 4.8605 N.3 1 LIG1 -0.3174 9 C 0.7255 1.2737 1.6213 C.3 1 LIG1 0.1005 10 CA -0.4283 0.2694 1.4819 C.3 1 LIG1 0.1277 11 CA 2.8867 0.5042 0.5358 C.3 1 LIG1 0.1379 12 C 2.5889 1.7509 -0.3642 C.3 1 LIG1 0.0417 13 C 0.6728 -0.7714 1.2351 C.2 1 LIG1 0.2402 14 C -2.6696 0.5083 4.6322 C.3 1 LIG1 0.0936 15 C 2.1765 1.4105 -1.8116 C.3 1 LIG1 -0.0484 16 C 3.7956 2.7037 -0.3827 C.3 1 LIG1 -0.0484 17 C -4.1983 0.7917 4.6762 C.3 1 LIG1 -0.0263 18 C -1.9574 1.2185 5.8130 C.3 1 LIG1 -0.0263 19 C -2.0243 0.9040 3.2751 C.2 1 LIG1 0.2337 20 C 3.5697 -0.7053 -0.1306 C.2 1 LIG1 0.3269 21 C -4.5676 2.2780 4.8614 C.3 1 LIG1 -0.0509 22 C -2.3202 2.7090 5.9429 C.3 1 LIG1 -0.0509 23 C -3.8387 2.8976 6.0616 C.3 1 LIG1 -0.0529 24 H 0.9318 1.5925 2.6452 H 1 LIG1 0.0640 25 HA -1.0709 0.4689 0.6230 H 1 LIG1 0.0622 26 HA 3.5412 0.8174 1.3505 H 1 LIG1 0.0631 27 H -0.9562 -0.8076 3.2368 H 1 LIG1 0.1496 28 H 2.9965 0.9651 -2.3754 H 1 LIG1 0.0244 29 H 1.3352 0.7169 -1.8333 H 1 LIG1 0.0244 30 H 1.8704 2.3071 -2.3517 H 1 LIG1 0.0244 31 H 4.6703 2.2249 -0.8241 H 1 LIG1 0.0244 32 H 3.5818 3.6020 -0.9627 H 1 LIG1 0.0244 33 H 4.0658 3.0218 0.6247 H 1 LIG1 0.0244 34 H -4.6791 0.4114 3.7735 H 1 LIG1 0.0288 35 H -4.6472 0.2385 5.5032 H 1 LIG1 0.0288 36 H -2.2182 0.7258 6.7513 H 1 LIG1 0.0288 37 H -0.8749 1.1170 5.7185 H 1 LIG1 0.0288 38 H -4.3369 2.8461 3.9610 H 1 LIG1 0.0266 39 H -5.6451 2.3709 5.0004 H 1 LIG1 0.0266 40 H -1.8280 3.1314 6.8193 H 1 LIG1 0.0266 41 H -1.9435 3.2668 5.0851 H 1 LIG1 0.0266 42 H -4.0778 3.9589 6.1341 H 1 LIG1 0.0265 43 H -4.1939 2.4365 6.9841 H 1 LIG1 0.0265 44 H -2.8404 -1.1450 5.7931 H 1 LIG1 0.1192 45 H -3.1337 -1.4230 4.2301 H 1 LIG1 0.1192 46 H 3.3925 -2.1515 -1.3964 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.5691 2.8519 1.7166 S.3 1 LIG1 -0.1273 2 O 1.3697 -1.5306 2.0461 O.2 1 LIG1 -0.2734 3 O 0.3440 2.3315 -0.9532 O.3 1 LIG1 -0.4793 4 O -1.6824 0.5041 2.4203 O.2 1 LIG1 -0.2738 5 OXT 1.0073 0.5448 -2.1612 O.2 1 LIG1 -0.2489 6 N 1.4134 0.6755 1.1982 N.am 1 LIG1 -0.2708 7 N -0.1004 0.6698 4.0299 N.am 1 LIG1 -0.3002 8 N -1.9029 0.2004 5.9985 N.3 1 LIG1 -0.3174 9 C 1.1610 1.7643 2.1245 C.3 1 LIG1 0.1005 10 CA 1.1463 0.7195 3.2531 C.3 1 LIG1 0.1277 11 CA 2.1218 0.8233 -0.0495 C.3 1 LIG1 0.1379 12 C 3.2286 1.8747 0.3041 C.3 1 LIG1 0.0417 13 C 1.2833 -0.3246 2.1292 C.2 1 LIG1 0.2402 14 C -2.4827 0.5430 4.7049 C.3 1 LIG1 0.0936 15 C 3.6210 2.8154 -0.8550 C.3 1 LIG1 -0.0484 16 C 4.4930 1.1362 0.7822 C.3 1 LIG1 -0.0484 17 C -3.5753 -0.5301 4.4320 C.3 1 LIG1 -0.0263 18 C -3.1329 1.9417 4.8698 C.3 1 LIG1 -0.0263 19 C -1.3787 0.5681 3.6112 C.2 1 LIG1 0.2337 20 C 1.1158 1.2218 -1.1418 C.2 1 LIG1 0.3269 21 C -4.5882 -0.1472 3.3332 C.3 1 LIG1 -0.0509 22 C -4.1067 2.3050 3.7341 C.3 1 LIG1 -0.0509 23 C -5.1995 1.2381 3.5838 C.3 1 LIG1 -0.0529 24 H 0.2117 2.2701 1.9423 H 1 LIG1 0.0640 25 HA 2.0316 0.7989 3.8848 H 1 LIG1 0.0622 26 HA 2.5717 -0.1290 -0.3345 H 1 LIG1 0.0631 27 H 0.0095 0.7109 5.0339 H 1 LIG1 0.1496 28 H 3.9422 2.2516 -1.7316 H 1 LIG1 0.0244 29 H 2.7983 3.4642 -1.1555 H 1 LIG1 0.0244 30 H 4.4447 3.4690 -0.5663 H 1 LIG1 0.0244 31 H 4.9192 0.5255 -0.0144 H 1 LIG1 0.0244 32 H 5.2629 1.8368 1.1074 H 1 LIG1 0.0244 33 H 4.2784 0.4760 1.6231 H 1 LIG1 0.0244 34 H -3.1118 -1.4845 4.1768 H 1 LIG1 0.0288 35 H -4.1413 -0.7142 5.3470 H 1 LIG1 0.0288 36 H -3.6835 1.9840 5.8113 H 1 LIG1 0.0288 37 H -2.3624 2.7108 4.9451 H 1 LIG1 0.0288 38 H -4.1159 -0.1660 2.3517 H 1 LIG1 0.0266 39 H -5.3811 -0.8946 3.2925 H 1 LIG1 0.0266 40 H -4.5643 3.2732 3.9390 H 1 LIG1 0.0266 41 H -3.5668 2.4176 2.7935 H 1 LIG1 0.0266 42 H -5.8685 1.5028 2.7644 H 1 LIG1 0.0265 43 H -5.8113 1.2109 4.4864 H 1 LIG1 0.0265 44 H -2.6067 0.3080 6.7147 H 1 LIG1 0.1192 45 H -1.6520 -0.7781 5.9973 H 1 LIG1 0.1192 46 H -0.2453 2.4813 -1.6760 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4051 3.2332 1.2008 S.3 1 LIG1 -0.1273 2 O 1.4192 -0.7667 3.3200 O.2 1 LIG1 -0.2734 3 O 1.2278 -1.3500 0.3934 O.3 1 LIG1 -0.4793 4 O -0.6645 0.8416 5.5279 O.2 1 LIG1 -0.2738 5 OXT 3.3254 -1.1713 -0.4068 O.2 1 LIG1 -0.2489 6 N 2.3120 1.0342 2.0634 N.am 1 LIG1 -0.2708 7 N 0.0117 2.1192 3.7994 N.am 1 LIG1 -0.3002 8 N -2.4982 3.4718 4.6073 N.3 1 LIG1 -0.3174 9 C 2.1671 2.3653 2.6191 C.3 1 LIG1 0.1005 10 CA 1.4198 1.7414 3.8052 C.3 1 LIG1 0.1277 11 CA 2.4715 0.8176 0.6391 C.3 1 LIG1 0.1379 12 C 1.4991 1.8566 -0.0122 C.3 1 LIG1 0.0417 13 C 1.6984 0.3952 3.1175 C.2 1 LIG1 0.2402 14 C -2.3905 2.0514 4.3223 C.3 1 LIG1 0.0936 15 C 0.0591 1.3415 -0.2194 C.3 1 LIG1 -0.0484 16 C 2.0640 2.3691 -1.3471 C.3 1 LIG1 -0.0484 17 C -3.4316 1.3217 5.2153 C.3 1 LIG1 -0.0263 18 C -2.7771 1.8523 2.8309 C.3 1 LIG1 -0.0263 19 C -0.9328 1.6125 4.6058 C.2 1 LIG1 0.2337 20 C 2.3733 -0.6456 0.1647 C.2 1 LIG1 0.3269 21 C -3.6241 -0.1610 4.8331 C.3 1 LIG1 -0.0509 22 C -2.9268 0.3677 2.4521 C.3 1 LIG1 -0.0509 23 C -3.9698 -0.3211 3.3447 C.3 1 LIG1 -0.0529 24 H 3.1217 2.8159 2.8959 H 1 LIG1 0.0640 25 HA 1.9268 1.8990 4.7581 H 1 LIG1 0.0622 26 HA 3.4935 1.1355 0.4279 H 1 LIG1 0.0631 27 H -0.2831 2.7696 3.0849 H 1 LIG1 0.1496 28 H 0.0092 0.5696 -0.9876 H 1 LIG1 0.0244 29 H -0.3531 0.9276 0.7014 H 1 LIG1 0.0244 30 H -0.6030 2.1476 -0.5367 H 1 LIG1 0.0244 31 H 2.1502 1.5625 -2.0759 H 1 LIG1 0.0244 32 H 1.4224 3.1378 -1.7789 H 1 LIG1 0.0244 33 H 3.0552 2.8050 -1.2179 H 1 LIG1 0.0244 34 H -3.1563 1.3942 6.2687 H 1 LIG1 0.0288 35 H -4.3981 1.8214 5.1305 H 1 LIG1 0.0288 36 H -3.7255 2.3536 2.6300 H 1 LIG1 0.0288 37 H -2.0553 2.3272 2.1650 H 1 LIG1 0.0288 38 H -2.7222 -0.7303 5.0584 H 1 LIG1 0.0266 39 H -4.4152 -0.5977 5.4432 H 1 LIG1 0.0266 40 H -3.2219 0.2819 1.4060 H 1 LIG1 0.0266 41 H -1.9668 -0.1428 2.5411 H 1 LIG1 0.0266 42 H -4.0377 -1.3792 3.0902 H 1 LIG1 0.0265 43 H -4.9543 0.1067 3.1514 H 1 LIG1 0.0265 44 H -3.4324 3.7856 4.3873 H 1 LIG1 0.1192 45 H -2.3779 3.6179 5.5994 H 1 LIG1 0.1192 46 H 1.2863 -2.2381 0.0771 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0302 1.9716 0.5979 S.3 1 LIG1 -0.1273 2 O 1.4126 -2.0382 2.0621 O.2 1 LIG1 -0.2734 3 O 3.8106 -0.2559 1.9708 O.3 1 LIG1 -0.4793 4 O -3.2398 0.3417 1.8013 O.2 1 LIG1 -0.2738 5 OXT 4.4794 -0.2099 -0.1793 O.2 1 LIG1 -0.2489 6 N 1.0819 -0.2935 0.4895 N.am 1 LIG1 -0.2708 7 N -1.2285 -0.3084 2.5737 N.am 1 LIG1 -0.3002 8 N -3.4384 -0.3205 4.8587 N.3 1 LIG1 -0.3174 9 C -0.2747 0.1824 0.3057 C.3 1 LIG1 0.1005 10 CA -0.7308 -0.8753 1.3256 C.3 1 LIG1 0.1277 11 CA 2.2274 0.5438 0.1936 C.3 1 LIG1 0.1379 12 C 1.8044 1.9618 0.7031 C.3 1 LIG1 0.0417 13 C 0.7474 -1.2671 1.4051 C.2 1 LIG1 0.2402 14 C -2.8107 0.7748 4.1422 C.3 1 LIG1 0.0936 15 C 2.3881 3.0601 -0.2007 C.3 1 LIG1 -0.0484 16 C 2.1735 2.2496 2.1733 C.3 1 LIG1 -0.0484 17 C -3.8365 1.9386 4.0850 C.3 1 LIG1 -0.0263 18 C -1.5886 1.2317 4.9882 C.3 1 LIG1 -0.0263 19 C -2.4356 0.2561 2.7306 C.2 1 LIG1 0.2337 20 C 3.5956 -0.0008 0.6481 C.2 1 LIG1 0.3269 21 C -3.2165 3.2444 3.5501 C.3 1 LIG1 -0.0509 22 C -0.9582 2.5363 4.4662 C.3 1 LIG1 -0.0509 23 C -1.9977 3.6644 4.3863 C.3 1 LIG1 -0.0529 24 H -0.6555 -0.0023 -0.7000 H 1 LIG1 0.0640 25 HA -1.3823 -1.6332 0.8883 H 1 LIG1 0.0622 26 HA 2.2640 0.5763 -0.8963 H 1 LIG1 0.0631 27 H -0.6204 -0.3613 3.3781 H 1 LIG1 0.1496 28 H 3.4782 3.0576 -0.1726 H 1 LIG1 0.0244 29 H 2.0838 2.9237 -1.2389 H 1 LIG1 0.0244 30 H 2.0514 4.0492 0.1114 H 1 LIG1 0.0244 31 H 3.2513 2.3322 2.3140 H 1 LIG1 0.0244 32 H 1.7376 3.1914 2.5082 H 1 LIG1 0.0244 33 H 1.8051 1.4672 2.8378 H 1 LIG1 0.0244 34 H -4.7026 1.6700 3.4781 H 1 LIG1 0.0288 35 H -4.2303 2.1300 5.0847 H 1 LIG1 0.0288 36 H -1.9053 1.3989 6.0191 H 1 LIG1 0.0288 37 H -0.8285 0.4517 5.0484 H 1 LIG1 0.0288 38 H -2.9209 3.1204 2.5076 H 1 LIG1 0.0266 39 H -3.9628 4.0392 3.5623 H 1 LIG1 0.0266 40 H -0.1361 2.8367 5.1163 H 1 LIG1 0.0266 41 H -0.5224 2.3723 3.4821 H 1 LIG1 0.0266 42 H -1.5435 4.5591 3.9593 H 1 LIG1 0.0265 43 H -2.3217 3.9327 5.3926 H 1 LIG1 0.0265 44 H -3.6917 -0.0110 5.7858 H 1 LIG1 0.1192 45 H -4.3030 -0.5609 4.3949 H 1 LIG1 0.1192 46 H 4.6752 -0.6010 2.1310 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4649 2.3619 0.4149 S.3 1 LIG1 -0.1273 2 O -0.2548 -1.8590 0.1161 O.2 1 LIG1 -0.2734 3 O 3.8157 0.3086 2.0161 O.3 1 LIG1 -0.4793 4 O -1.9522 2.2528 2.9183 O.2 1 LIG1 -0.2738 5 OXT 4.3889 -1.4000 0.6584 O.2 1 LIG1 -0.2489 6 N 1.2473 -0.1319 0.6990 N.am 1 LIG1 -0.2708 7 N -1.3911 0.1377 2.4071 N.am 1 LIG1 -0.3002 8 N -2.9290 -0.8752 4.4054 N.3 1 LIG1 -0.3174 9 C 0.7107 1.0200 1.3953 C.3 1 LIG1 0.1005 10 CA -0.6904 0.4329 1.1639 C.3 1 LIG1 0.1277 11 CA 2.4793 -0.1242 -0.0522 C.3 1 LIG1 0.1379 12 C 2.4850 1.3059 -0.6930 C.3 1 LIG1 0.0417 13 C 0.0469 -0.7864 0.5922 C.2 1 LIG1 0.2402 14 C -2.6488 0.5524 4.5034 C.3 1 LIG1 0.0936 15 C 1.7935 1.2469 -2.0682 C.3 1 LIG1 -0.0484 16 C 3.8861 1.9268 -0.8770 C.3 1 LIG1 -0.0484 17 C -4.0192 1.2384 4.7693 C.3 1 LIG1 -0.0263 18 C -1.7108 0.7350 5.7252 C.3 1 LIG1 -0.0263 19 C -1.9676 1.0549 3.2005 C.2 1 LIG1 0.2337 20 C 3.6403 -0.4563 0.8995 C.2 1 LIG1 0.3269 21 C -3.9183 2.6820 5.3038 C.3 1 LIG1 -0.0509 22 C -1.6040 2.1938 6.2050 C.3 1 LIG1 -0.0509 23 C -2.9899 2.7713 6.5228 C.3 1 LIG1 -0.0529 24 H 1.0203 1.0658 2.4414 H 1 LIG1 0.0640 25 HA -1.2765 0.9963 0.4363 H 1 LIG1 0.0622 26 HA 2.4455 -0.8928 -0.8261 H 1 LIG1 0.0631 27 H -1.4459 -0.8285 2.6990 H 1 LIG1 0.1496 28 H 2.3493 0.6171 -2.7637 H 1 LIG1 0.0244 29 H 0.7840 0.8414 -1.9930 H 1 LIG1 0.0244 30 H 1.7127 2.2385 -2.5148 H 1 LIG1 0.0244 31 H 4.5331 1.2772 -1.4676 H 1 LIG1 0.0244 32 H 3.8242 2.8848 -1.3941 H 1 LIG1 0.0244 33 H 4.3804 2.1177 0.0755 H 1 LIG1 0.0244 34 H -4.6270 1.2321 3.8631 H 1 LIG1 0.0288 35 H -4.5806 0.6573 5.5033 H 1 LIG1 0.0288 36 H -2.0707 0.1314 6.5603 H 1 LIG1 0.0288 37 H -0.7133 0.3557 5.4966 H 1 LIG1 0.0288 38 H -3.5639 3.3561 4.5248 H 1 LIG1 0.0266 39 H -4.9119 3.0406 5.5740 H 1 LIG1 0.0266 40 H -0.9731 2.2428 7.0930 H 1 LIG1 0.0266 41 H -1.1119 2.8062 5.4489 H 1 LIG1 0.0266 42 H -2.8965 3.8093 6.8435 H 1 LIG1 0.0265 43 H -3.4302 2.2274 7.3595 H 1 LIG1 0.0265 44 H -3.2637 -1.2086 5.2979 H 1 LIG1 0.1192 45 H -3.6851 -1.0183 3.7512 H 1 LIG1 0.1192 46 H 4.5510 0.0187 2.5333 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.2525 3.1357 1.3913 S.3 1 LIG1 -0.1273 2 O 1.1897 -1.2662 1.8272 O.2 1 LIG1 -0.2734 3 O 0.8240 -0.9571 -1.3263 O.3 1 LIG1 -0.4793 4 O -1.8572 0.6959 2.5315 O.2 1 LIG1 -0.2738 5 OXT 2.9426 -0.3253 -1.7330 O.2 1 LIG1 -0.2489 6 N 1.0807 0.9465 0.9787 N.am 1 LIG1 -0.2708 7 N -0.1139 0.8928 3.9604 N.am 1 LIG1 -0.3002 8 N -1.6785 0.3744 6.1110 N.3 1 LIG1 -0.3174 9 C 0.9108 2.0221 1.9363 C.3 1 LIG1 0.1005 10 CA 1.0399 0.9741 3.0536 C.3 1 LIG1 0.1277 11 CA 1.6263 1.1759 -0.3416 C.3 1 LIG1 0.1379 12 C 2.8135 2.1580 -0.0627 C.3 1 LIG1 0.0417 13 C 1.0802 -0.0624 1.9168 C.2 1 LIG1 0.2402 14 C -2.4046 0.7039 4.8900 C.3 1 LIG1 0.0936 15 C 3.0558 3.0896 -1.2616 C.3 1 LIG1 -0.0484 16 C 4.1351 1.4726 0.3518 C.3 1 LIG1 -0.0484 17 C -3.4908 -0.3984 4.7317 C.3 1 LIG1 -0.0263 18 C -3.0707 2.0837 5.1321 C.3 1 LIG1 -0.0263 19 C -1.4273 0.7617 3.6827 C.2 1 LIG1 0.2337 20 C 1.8715 -0.0970 -1.1768 C.2 1 LIG1 0.3269 21 C -4.6274 -0.0410 3.7518 C.3 1 LIG1 -0.0509 22 C -4.1724 2.4226 4.1116 C.3 1 LIG1 -0.0509 23 C -5.2454 1.3261 4.0753 C.3 1 LIG1 -0.0529 24 H -0.0610 2.5122 1.8614 H 1 LIG1 0.0640 25 HA 1.9859 1.0719 3.5870 H 1 LIG1 0.0622 26 HA 0.8515 1.7272 -0.8756 H 1 LIG1 0.0631 27 H 0.1035 0.9322 4.9468 H 1 LIG1 0.1496 28 H 3.3702 2.5285 -2.1421 H 1 LIG1 0.0244 29 H 2.1525 3.6403 -1.5254 H 1 LIG1 0.0244 30 H 3.8335 3.8215 -1.0415 H 1 LIG1 0.0244 31 H 4.6367 0.9888 -0.4849 H 1 LIG1 0.0244 32 H 4.8407 2.2023 0.7503 H 1 LIG1 0.0244 33 H 3.9738 0.7221 1.1260 H 1 LIG1 0.0244 34 H -3.0320 -1.3389 4.4225 H 1 LIG1 0.0288 35 H -3.9485 -0.6003 5.7019 H 1 LIG1 0.0288 36 H -3.5161 2.1086 6.1283 H 1 LIG1 0.0288 37 H -2.3178 2.8737 5.1269 H 1 LIG1 0.0288 38 H -4.2643 -0.0440 2.7247 H 1 LIG1 0.0266 39 H -5.3992 -0.8100 3.7934 H 1 LIG1 0.0266 40 H -4.6313 3.3772 4.3706 H 1 LIG1 0.0266 41 H -3.7419 2.5528 3.1183 H 1 LIG1 0.0266 42 H -6.0068 1.5741 3.3352 H 1 LIG1 0.0265 43 H -5.7541 1.2795 5.0391 H 1 LIG1 0.0265 44 H -2.3027 0.4615 6.9001 H 1 LIG1 0.1192 45 H -1.4033 -0.5970 6.0778 H 1 LIG1 0.1192 46 H 1.0513 -1.7070 -1.8535 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CYCLACILLIN 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.5080 2.7625 1.2123 S.3 1 LIG1 -0.1273 2 O 0.7572 -1.3111 2.9180 O.2 1 LIG1 -0.2734 3 O 4.3357 1.0132 0.1666 O.3 1 LIG1 -0.4793 4 O -0.7305 0.4342 5.4909 O.2 1 LIG1 -0.2738 5 OXT 3.7284 -0.9345 -0.7968 O.2 1 LIG1 -0.2489 6 N 2.0158 0.3582 1.8236 N.am 1 LIG1 -0.2708 7 N 0.0919 1.7225 3.8354 N.am 1 LIG1 -0.3002 8 N -1.9509 3.5149 4.9504 N.3 1 LIG1 -0.3174 9 C 2.1663 1.6362 2.4959 C.3 1 LIG1 0.1005 10 CA 1.3773 1.0533 3.6771 C.3 1 LIG1 0.1277 11 CA 1.9777 0.2116 0.3867 C.3 1 LIG1 0.1379 12 C 1.2046 1.4928 -0.0804 C.3 1 LIG1 0.0417 13 C 1.3043 -0.2328 2.8373 C.2 1 LIG1 0.2402 14 C -2.2131 2.1325 4.5873 C.3 1 LIG1 0.0936 15 C -0.3072 1.1943 -0.1133 C.3 1 LIG1 -0.0484 16 C 1.6254 2.0316 -1.4641 C.3 1 LIG1 -0.0484 17 C -3.3041 1.6027 5.5587 C.3 1 LIG1 -0.0263 18 C -2.7801 2.1391 3.1415 C.3 1 LIG1 -0.0263 19 C -0.8812 1.3479 4.6792 C.2 1 LIG1 0.2337 20 C 3.4160 0.0502 -0.1321 C.2 1 LIG1 0.3269 21 C -3.8931 0.2426 5.1289 C.3 1 LIG1 -0.0509 22 C -3.3258 0.7651 2.7131 C.3 1 LIG1 -0.0509 23 C -4.4135 0.2825 3.6841 C.3 1 LIG1 -0.0529 24 H 3.2037 1.8705 2.7396 H 1 LIG1 0.0640 25 HA 1.9684 0.9861 4.5915 H 1 LIG1 0.0622 26 HA 1.4214 -0.6888 0.1208 H 1 LIG1 0.0631 27 H -0.0970 2.5008 3.2196 H 1 LIG1 0.1496 28 H -0.5436 0.4322 -0.8564 H 1 LIG1 0.0244 29 H -0.6695 0.8349 0.8502 H 1 LIG1 0.0244 30 H -0.8828 2.0864 -0.3621 H 1 LIG1 0.0244 31 H 1.5279 1.2654 -2.2339 H 1 LIG1 0.0244 32 H 1.0019 2.8754 -1.7612 H 1 LIG1 0.0244 33 H 2.6558 2.3869 -1.4722 H 1 LIG1 0.0244 34 H -2.9125 1.5258 6.5743 H 1 LIG1 0.0288 35 H -4.1225 2.3225 5.6143 H 1 LIG1 0.0288 36 H -3.5909 2.8661 3.0704 H 1 LIG1 0.0288 37 H -2.0307 2.4731 2.4224 H 1 LIG1 0.0288 38 H -3.1422 -0.5421 5.2212 H 1 LIG1 0.0266 39 H -4.7028 -0.0364 5.8036 H 1 LIG1 0.0266 40 H -3.7338 0.8286 1.7040 H 1 LIG1 0.0266 41 H -2.5164 0.0350 2.6699 H 1 LIG1 0.0266 42 H -4.7656 -0.7061 3.3880 H 1 LIG1 0.0265 43 H -5.2759 0.9478 3.6254 H 1 LIG1 0.0265 44 H -2.8002 4.0519 4.8511 H 1 LIG1 0.1192 45 H -1.7035 3.5567 5.9287 H 1 LIG1 0.1192 46 H 5.1860 0.8162 -0.1946 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 1 5 3 46 1 6 4 19 2 7 5 20 2 8 6 9 1 9 6 11 1 10 6 13 am 11 7 19 am 12 7 27 1 13 7 10 1 14 8 14 1 15 8 44 1 16 8 45 1 17 9 10 1 18 9 24 1 19 10 13 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 26 1 24 12 15 1 25 12 16 1 26 14 17 1 27 14 18 1 28 14 19 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 21 1 36 17 34 1 37 17 35 1 38 18 22 1 39 18 36 1 40 18 37 1 41 21 23 1 42 21 38 1 43 21 39 1 44 22 23 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.3666 0.0597 -0.4572 Cl 1 LIG1 -0.0852 2 S 0.0914 -0.5384 -0.7664 S.3 1 LIG1 -0.1299 3 O 0.0475 1.9807 2.8549 O.2 1 LIG1 -0.2731 4 O -3.5101 -1.2769 0.9431 O.2 1 LIG1 -0.2737 5 O 2.7996 0.6710 3.6070 O.3 1 LIG1 -0.4762 6 OXT 4.1971 1.5956 2.0864 O.2 1 LIG1 -0.2437 7 N 0.9418 0.1505 1.6419 N.am 1 LIG1 -0.2480 8 N -2.1794 0.5427 1.1037 N.am 1 LIG1 -0.3002 9 N -3.6108 1.4217 -1.2643 N.3 1 LIG1 -0.3163 10 C -0.0431 -0.7581 1.0479 C.3 1 LIG1 0.1043 11 CA -1.1214 -0.0702 1.8966 C.3 1 LIG1 0.1284 12 C -0.0165 0.9198 2.2716 C.2 1 LIG1 0.2440 13 CA 2.2949 0.3315 1.3310 C.2 1 LIG1 0.1372 14 C 1.8855 -0.7718 -0.9483 C.3 1 LIG1 0.0333 15 C 2.7320 -0.0648 0.1075 C.2 1 LIG1 0.0567 16 C -3.2824 -0.0959 0.6823 C.2 1 LIG1 0.2350 17 CA -4.2773 0.7059 -0.1735 C.3 1 LIG1 0.1079 18 C 3.1940 0.9261 2.3248 C.2 1 LIG1 0.3525 19 C -4.9830 1.5962 0.8009 C.ar 1 LIG1 -0.0219 20 C -4.5268 2.9020 1.1128 C.ar 1 LIG1 -0.0566 21 C -6.1523 1.1443 1.4580 C.ar 1 LIG1 -0.0566 22 C -5.2057 3.7181 2.0381 C.ar 1 LIG1 -0.0614 23 C -6.8383 1.9531 2.3845 C.ar 1 LIG1 -0.0614 24 C -6.3648 3.2440 2.6763 C.ar 1 LIG1 -0.0617 25 H 0.1105 -1.8015 1.3277 H 1 LIG1 0.0644 26 HA -1.4752 -0.6887 2.7233 H 1 LIG1 0.0622 27 H -2.0684 1.5154 0.8554 H 1 LIG1 0.1496 28 H 2.0974 -1.8396 -0.8904 H 1 LIG1 0.0435 29 H 2.1771 -0.4415 -1.9456 H 1 LIG1 0.0435 30 HA -4.9834 0.0049 -0.6216 H 1 LIG1 0.0605 31 H1 -4.0013 1.1643 -2.1595 H 1 LIG1 0.1192 32 H2 -2.6329 1.1729 -1.3163 H 1 LIG1 0.1192 33 H -3.6370 3.2894 0.6388 H 1 LIG1 0.0621 34 H -6.5307 0.1540 1.2500 H 1 LIG1 0.0621 35 H 3.3740 1.0712 4.2413 H 1 LIG1 0.2954 36 H -4.8351 4.7086 2.2577 H 1 LIG1 0.0618 37 H -7.7277 1.5812 2.8714 H 1 LIG1 0.0618 38 H -6.8878 3.8672 3.3866 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.8304 -0.0542 0.6012 Cl 1 LIG1 -0.0852 2 S 0.8651 -1.4389 -0.4547 S.3 1 LIG1 -0.1299 3 O -0.2222 0.5608 3.4994 O.2 1 LIG1 -0.2731 4 O -2.9911 0.0127 -0.9339 O.2 1 LIG1 -0.2737 5 O 2.1345 2.4143 2.9500 O.3 1 LIG1 -0.4762 6 OXT 3.9422 1.0798 3.2329 O.2 1 LIG1 -0.2437 7 N 0.9282 0.4131 1.4304 N.am 1 LIG1 -0.2480 8 N -2.1104 0.9796 0.9085 N.am 1 LIG1 -0.3002 9 N -3.3407 3.3977 -0.1176 N.3 1 LIG1 -0.3163 10 C 0.1157 0.0622 0.2627 C.3 1 LIG1 0.1043 11 CA -1.1025 -0.0360 1.1867 C.3 1 LIG1 0.1284 12 C -0.1401 0.3728 2.3046 C.2 1 LIG1 0.2440 13 CA 2.3186 0.5320 1.5486 C.2 1 LIG1 0.1372 14 C 2.5868 -0.8670 -0.5840 C.3 1 LIG1 0.0333 15 C 3.0974 -0.0968 0.6312 C.2 1 LIG1 0.0567 16 C -2.9786 0.9306 -0.1144 C.2 1 LIG1 0.2350 17 CA -3.9841 2.0874 -0.2451 C.3 1 LIG1 0.1079 18 C 2.8966 1.3263 2.6352 C.2 1 LIG1 0.3525 19 C -5.0152 1.8095 0.8035 C.ar 1 LIG1 -0.0219 20 C -4.9195 2.3178 2.1237 C.ar 1 LIG1 -0.0566 21 C -6.1402 1.0066 0.4984 C.ar 1 LIG1 -0.0566 22 C -5.9006 2.0371 3.0941 C.ar 1 LIG1 -0.0614 23 C -7.1266 0.7206 1.4619 C.ar 1 LIG1 -0.0614 24 C -7.0078 1.2367 2.7638 C.ar 1 LIG1 -0.0617 25 H 0.0577 0.8654 -0.4746 H 1 LIG1 0.0644 26 HA -1.4969 -1.0497 1.2717 H 1 LIG1 0.0622 27 H -2.1715 1.7596 1.5474 H 1 LIG1 0.1496 28 H 3.2242 -1.7307 -0.7753 H 1 LIG1 0.0435 29 H 2.6639 -0.2139 -1.4535 H 1 LIG1 0.0435 30 HA -4.4342 2.0362 -1.2378 H 1 LIG1 0.0605 31 H1 -3.5260 3.9735 -0.9265 H 1 LIG1 0.1192 32 H2 -2.3358 3.3071 -0.0758 H 1 LIG1 0.1192 33 H -4.0773 2.9330 2.4044 H 1 LIG1 0.0621 34 H -6.2484 0.5976 -0.4957 H 1 LIG1 0.0621 35 H 2.5042 2.9124 3.6625 H 1 LIG1 0.2954 36 H -5.8019 2.4367 4.0927 H 1 LIG1 0.0618 37 H -7.9740 0.1040 1.2006 H 1 LIG1 0.0618 38 H -7.7621 1.0193 3.5057 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.4421 -0.4027 2.2389 Cl 1 LIG1 -0.0852 2 S 1.8296 -0.2989 -1.2172 S.3 1 LIG1 -0.1299 3 O -0.2320 2.9547 1.1966 O.2 1 LIG1 -0.2731 4 O -2.1162 -0.2320 1.7029 O.2 1 LIG1 -0.2737 5 O 0.7669 1.4447 3.6644 O.3 1 LIG1 -0.4762 6 OXT 3.0004 1.8181 3.6439 O.2 1 LIG1 -0.2437 7 N 0.8558 0.8600 0.9467 N.am 1 LIG1 -0.2480 8 N -2.0450 0.6963 -0.3718 N.am 1 LIG1 -0.3002 9 N -4.6272 -0.2647 -0.8888 N.3 1 LIG1 -0.3163 10 C 0.3818 0.0057 -0.1484 C.3 1 LIG1 0.1043 11 CA -0.6368 1.0958 -0.5041 C.3 1 LIG1 0.1284 12 C -0.0470 1.8725 0.6824 C.2 1 LIG1 0.2440 13 CA 1.9693 0.7047 1.7807 C.2 1 LIG1 0.1372 14 C 3.0044 -0.8760 0.0464 C.3 1 LIG1 0.0333 15 C 2.9922 -0.0753 1.3464 C.2 1 LIG1 0.0567 16 C -2.6787 0.1055 0.6610 C.2 1 LIG1 0.2350 17 CA -4.1912 -0.1381 0.5055 C.3 1 LIG1 0.1079 18 C 2.0019 1.3645 3.0883 C.2 1 LIG1 0.3525 19 C -4.8295 1.0110 1.2161 C.ar 1 LIG1 -0.0219 20 C -4.9814 2.2842 0.6116 C.ar 1 LIG1 -0.0566 21 C -5.3042 0.8597 2.5405 C.ar 1 LIG1 -0.0566 22 C -5.5814 3.3577 1.2976 C.ar 1 LIG1 -0.0614 23 C -5.9060 1.9272 3.2343 C.ar 1 LIG1 -0.0614 24 C -6.0461 3.1800 2.6122 C.ar 1 LIG1 -0.0617 25 H -0.0510 -0.9353 0.1940 H 1 LIG1 0.0644 26 HA -0.4210 1.5490 -1.4719 H 1 LIG1 0.0622 27 H -2.6310 0.8987 -1.1695 H 1 LIG1 0.1496 28 H 2.7628 -1.9115 0.2871 H 1 LIG1 0.0435 29 H 4.0055 -0.8734 -0.3856 H 1 LIG1 0.0435 30 HA -4.4328 -1.0744 1.0109 H 1 LIG1 0.0605 31 H1 -5.3612 0.3943 -1.1068 H 1 LIG1 0.1192 32 H2 -4.9979 -1.1845 -1.0805 H 1 LIG1 0.1192 33 H -4.6257 2.4463 -0.3953 H 1 LIG1 0.0621 34 H -5.2024 -0.0937 3.0381 H 1 LIG1 0.0621 35 H 0.7902 1.8854 4.4993 H 1 LIG1 0.2954 36 H -5.6828 4.3183 0.8142 H 1 LIG1 0.0618 37 H -6.2586 1.7838 4.2450 H 1 LIG1 0.0618 38 H -6.5062 4.0013 3.1417 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.4411 0.0487 -0.2742 Cl 1 LIG1 -0.0852 2 S 0.3355 1.4208 -0.3492 S.3 1 LIG1 -0.1299 3 O 0.0067 -1.1850 3.2198 O.2 1 LIG1 -0.2731 4 O -3.4386 0.3709 3.2606 O.2 1 LIG1 -0.2737 5 O 2.9782 -0.4284 3.8408 O.3 1 LIG1 -0.4762 6 OXT 4.1025 -1.5402 2.2219 O.2 1 LIG1 -0.2437 7 N 1.1515 0.4870 1.9902 N.am 1 LIG1 -0.2480 8 N -1.9933 0.6814 1.5516 N.am 1 LIG1 -0.3002 9 N -3.7963 -0.6824 -0.1485 N.3 1 LIG1 -0.3163 10 C 0.3223 1.5803 1.4751 C.3 1 LIG1 0.1043 11 CA -0.8293 1.0603 2.3424 C.3 1 LIG1 0.1284 12 C 0.1018 -0.1170 2.6538 C.2 1 LIG1 0.2440 13 CA 2.4346 0.0798 1.6059 C.2 1 LIG1 0.1372 14 C 2.1327 1.3311 -0.6135 C.3 1 LIG1 0.0333 15 C 2.8820 0.4408 0.3752 C.2 1 LIG1 0.0567 16 C -3.1964 0.3650 2.0537 C.2 1 LIG1 0.2350 17 CA -4.3024 -0.0077 1.0505 C.3 1 LIG1 0.1079 18 C 3.2548 -0.7060 2.5328 C.2 1 LIG1 0.3525 19 C -4.9907 1.2849 0.7518 C.ar 1 LIG1 -0.0219 20 C -6.1817 1.6347 1.4310 C.ar 1 LIG1 -0.0566 21 C -4.4913 2.2062 -0.2030 C.ar 1 LIG1 -0.0566 22 C -6.8498 2.8469 1.1711 C.ar 1 LIG1 -0.0614 23 C -5.1521 3.4209 -0.4693 C.ar 1 LIG1 -0.0614 24 C -6.3351 3.7431 0.2183 C.ar 1 LIG1 -0.0617 25 H 0.6721 2.5664 1.7844 H 1 LIG1 0.0644 26 HA -1.0466 1.7162 3.1871 H 1 LIG1 0.0622 27 H -1.8763 0.6305 0.5492 H 1 LIG1 0.1496 28 H 2.3147 0.9936 -1.6342 H 1 LIG1 0.0435 29 H 2.5390 2.3395 -0.5331 H 1 LIG1 0.0435 30 HA -4.9902 -0.6937 1.5472 H 1 LIG1 0.0605 31 H1 -4.0838 -0.2049 -0.9908 H 1 LIG1 0.1192 32 H2 -4.1433 -1.6284 -0.2180 H 1 LIG1 0.1192 33 H -6.5921 0.9615 2.1696 H 1 LIG1 0.0621 34 H -3.5803 1.9838 -0.7392 H 1 LIG1 0.0621 35 H 3.4971 -0.9514 4.4321 H 1 LIG1 0.2954 36 H -7.7571 3.0886 1.7049 H 1 LIG1 0.0618 37 H -4.7491 4.1058 -1.2008 H 1 LIG1 0.0618 38 H -6.8444 4.6740 0.0170 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.4861 2.5599 1.9051 Cl 1 LIG1 -0.0852 2 S -0.4520 1.7129 0.3251 S.3 1 LIG1 -0.1299 3 O -0.3613 -1.4883 3.3629 O.2 1 LIG1 -0.2731 4 O -3.2351 -0.7867 -0.9270 O.2 1 LIG1 -0.2737 5 O 2.7291 -1.6672 2.8500 O.3 1 LIG1 -0.4762 6 OXT 3.4752 0.2530 3.7861 O.2 1 LIG1 -0.2437 7 N 0.6883 -0.3074 1.5955 N.am 1 LIG1 -0.2480 8 N -2.4717 -0.5437 1.1854 N.am 1 LIG1 -0.3002 9 N -5.1549 -0.0821 2.0068 N.3 1 LIG1 -0.3163 10 C -0.1340 -0.0901 0.4016 C.3 1 LIG1 0.1043 11 CA -1.1423 -1.1005 0.9689 C.3 1 LIG1 0.1284 12 C -0.2757 -1.0661 2.2297 C.2 1 LIG1 0.2440 13 CA 1.8491 0.3528 2.0162 C.2 1 LIG1 0.1372 14 C 1.2585 2.3112 0.4686 C.3 1 LIG1 0.0333 15 C 2.1001 1.5921 1.5199 C.2 1 LIG1 0.0567 16 C -3.4099 -0.4173 0.2343 C.2 1 LIG1 0.2350 17 CA -4.7414 0.2396 0.6379 C.3 1 LIG1 0.1079 18 C 2.7564 -0.3065 2.9605 C.2 1 LIG1 0.3525 19 C -4.5187 1.7008 0.4132 C.ar 1 LIG1 -0.0219 20 C -3.9150 2.5353 1.3874 C.ar 1 LIG1 -0.0566 21 C -4.9015 2.3023 -0.8091 C.ar 1 LIG1 -0.0566 22 C -3.7018 3.9071 1.1519 C.ar 1 LIG1 -0.0614 23 C -4.6936 3.6735 -1.0533 C.ar 1 LIG1 -0.0614 24 C -4.0922 4.4793 -0.0711 C.ar 1 LIG1 -0.0617 25 H 0.3401 -0.4411 -0.5162 H 1 LIG1 0.0644 26 HA -1.1345 -2.0547 0.4395 H 1 LIG1 0.0622 27 H -2.7014 -0.2294 2.1175 H 1 LIG1 0.1496 28 H 1.7458 2.1841 -0.4982 H 1 LIG1 0.0435 29 H 1.2331 3.3813 0.6761 H 1 LIG1 0.0435 30 HA -5.5179 -0.1285 -0.0345 H 1 LIG1 0.0605 31 H1 -5.3169 0.7538 2.5501 H 1 LIG1 0.1192 32 H2 -6.0166 -0.6089 2.0212 H 1 LIG1 0.1192 33 H -3.5955 2.1177 2.3308 H 1 LIG1 0.0621 34 H -5.3598 1.6992 -1.5794 H 1 LIG1 0.0621 35 H 3.3032 -2.0854 3.4727 H 1 LIG1 0.2954 36 H -3.2349 4.5188 1.9097 H 1 LIG1 0.0618 37 H -4.9940 4.1055 -1.9965 H 1 LIG1 0.0618 38 H -3.9290 5.5309 -0.2558 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.1411 1.6558 1.5427 Cl 1 LIG1 -0.0852 2 S 1.0355 0.2092 -1.1068 S.3 1 LIG1 -0.1299 3 O -0.2931 -2.0047 2.6511 O.2 1 LIG1 -0.2731 4 O -3.0923 0.0317 -1.3134 O.2 1 LIG1 -0.2737 5 O 0.9658 0.3102 4.1873 O.3 1 LIG1 -0.4762 6 OXT 3.1885 0.0164 3.8675 O.2 1 LIG1 -0.2437 7 N 0.5426 -0.1269 1.4679 N.am 1 LIG1 -0.2480 8 N -2.4881 -0.5258 0.7907 N.am 1 LIG1 -0.3002 9 N -5.1884 -0.3498 1.5876 N.3 1 LIG1 -0.3163 10 C -0.1828 0.2462 0.2511 C.3 1 LIG1 0.1043 11 CA -1.1231 -0.9397 0.4927 C.3 1 LIG1 0.1284 12 C -0.2905 -1.1908 1.7527 C.2 1 LIG1 0.2440 13 CA 1.7552 0.3615 1.9702 C.2 1 LIG1 0.1372 14 C 2.3241 1.2565 -0.3648 C.3 1 LIG1 0.0333 15 C 2.6069 0.9745 1.1087 C.2 1 LIG1 0.0567 16 C -3.3624 -0.0634 -0.1161 C.2 1 LIG1 0.2350 17 CA -4.7443 0.3799 0.3963 C.3 1 LIG1 0.1079 18 C 2.0717 0.2136 3.3928 C.2 1 LIG1 0.3525 19 C -4.5997 1.8492 0.6286 C.ar 1 LIG1 -0.0219 20 C -4.0095 2.3750 1.8055 C.ar 1 LIG1 -0.0566 21 C -5.0494 2.7752 -0.3421 C.ar 1 LIG1 -0.0566 22 C -3.8752 3.7624 2.0050 C.ar 1 LIG1 -0.0614 23 C -4.9202 4.1644 -0.1512 C.ar 1 LIG1 -0.0614 24 C -4.3321 4.6608 1.0252 C.ar 1 LIG1 -0.0617 25 H -0.6634 1.2240 0.3234 H 1 LIG1 0.0644 26 HA -1.0439 -1.7145 -0.2713 H 1 LIG1 0.0622 27 H -2.7990 -0.5919 1.7497 H 1 LIG1 0.1496 28 H 3.2378 1.1467 -0.9497 H 1 LIG1 0.0435 29 H 2.0102 2.2966 -0.4543 H 1 LIG1 0.0435 30 HA -5.4725 0.1930 -0.3945 H 1 LIG1 0.0605 31 H1 -5.4165 0.2805 2.3433 H 1 LIG1 0.1192 32 H2 -6.0195 -0.8934 1.4029 H 1 LIG1 0.1192 33 H -3.6450 1.7040 2.5696 H 1 LIG1 0.0621 34 H -5.5004 2.4144 -1.2551 H 1 LIG1 0.0621 35 H 1.1746 0.1969 5.1016 H 1 LIG1 0.2954 36 H -3.4200 4.1364 2.9102 H 1 LIG1 0.0618 37 H -5.2717 4.8486 -0.9094 H 1 LIG1 0.0618 38 H -4.2306 5.7257 1.1744 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.0178 1.0282 1.4258 Cl 1 LIG1 -0.0852 2 S 1.2422 3.0966 1.9000 S.3 1 LIG1 -0.1299 3 O -0.1263 -1.0074 3.3303 O.2 1 LIG1 -0.2731 4 O -3.5234 0.3593 2.9090 O.2 1 LIG1 -0.2737 5 O 2.0254 -2.1238 1.4759 O.3 1 LIG1 -0.4762 6 OXT 3.9578 -1.5586 2.5129 O.2 1 LIG1 -0.2437 7 N 1.0703 0.4586 1.9016 N.am 1 LIG1 -0.2480 8 N -1.9913 0.7255 1.2890 N.am 1 LIG1 -0.3002 9 N -5.1747 -1.0458 1.0834 N.3 1 LIG1 -0.3163 10 C 0.3245 1.6073 1.3800 C.3 1 LIG1 0.1043 11 CA -0.8971 1.1268 2.1665 C.3 1 LIG1 0.1284 12 C -0.0045 -0.0383 2.6121 C.2 1 LIG1 0.2440 13 CA 2.4379 0.1682 1.8190 C.2 1 LIG1 0.1372 14 C 2.8984 2.6379 1.3039 C.3 1 LIG1 0.0333 15 C 3.2984 1.1904 1.5781 C.2 1 LIG1 0.0567 16 C -3.2133 0.3733 1.7166 C.2 1 LIG1 0.2350 17 CA -4.2305 -0.0231 0.6312 C.3 1 LIG1 0.1079 18 C 2.9051 -1.2106 1.9818 C.2 1 LIG1 0.3525 19 C -4.8957 1.2608 0.2546 C.ar 1 LIG1 -0.0219 20 C -5.9121 1.8468 1.0500 C.ar 1 LIG1 -0.0566 21 C -4.5220 1.9419 -0.9281 C.ar 1 LIG1 -0.0566 22 C -6.5280 3.0585 0.6820 C.ar 1 LIG1 -0.0614 23 C -5.1325 3.1539 -1.3045 C.ar 1 LIG1 -0.0614 24 C -6.1384 3.7147 -0.4985 C.ar 1 LIG1 -0.0617 25 H 0.1996 1.5797 0.2958 H 1 LIG1 0.0644 26 HA -1.1837 1.8193 2.9597 H 1 LIG1 0.0622 27 H -1.8083 0.7116 0.2965 H 1 LIG1 0.1496 28 H 2.9283 2.7971 0.2259 H 1 LIG1 0.0435 29 H 3.6258 3.3181 1.7478 H 1 LIG1 0.0435 30 HA -3.6878 -0.4345 -0.2216 H 1 LIG1 0.0605 31 H1 -6.1297 -0.7237 1.0221 H 1 LIG1 0.1192 32 H2 -5.1109 -1.8887 0.5312 H 1 LIG1 0.1192 33 H -6.2214 1.3626 1.9650 H 1 LIG1 0.0621 34 H -3.7508 1.5292 -1.5620 H 1 LIG1 0.0621 35 H 2.3234 -3.0114 1.6014 H 1 LIG1 0.2954 36 H -7.2985 3.4843 1.3078 H 1 LIG1 0.0618 37 H -4.8278 3.6530 -2.2126 H 1 LIG1 0.0618 38 H -6.6084 4.6444 -0.7838 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEFACLOR 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.5338 1.6879 -0.5032 Cl 1 LIG1 -0.0852 2 S -0.4501 2.3024 1.0641 S.3 1 LIG1 -0.1299 3 O 0.0329 -2.0160 2.2883 O.2 1 LIG1 -0.2731 4 O -2.2012 -0.6165 0.4294 O.2 1 LIG1 -0.2737 5 O 3.0465 -1.3964 2.5437 O.3 1 LIG1 -0.4762 6 OXT 3.6685 -1.1644 0.3794 O.2 1 LIG1 -0.2437 7 N 0.8326 0.2076 2.0786 N.am 1 LIG1 -0.2480 8 N -2.3817 0.2201 2.5428 N.am 1 LIG1 -0.3002 9 N -5.1769 0.0842 2.3378 N.3 1 LIG1 -0.3163 10 C -0.0761 1.2687 2.5296 C.3 1 LIG1 0.1043 11 CA -1.0106 0.1788 3.0786 C.3 1 LIG1 0.1284 12 C -0.0206 -0.8152 2.4481 C.2 1 LIG1 0.2440 13 CA 1.9877 0.2930 1.2909 C.2 1 LIG1 0.1372 14 C 1.2464 2.6162 0.4939 C.3 1 LIG1 0.0333 15 C 2.1652 1.3977 0.5212 C.2 1 LIG1 0.0567 16 C -2.8771 -0.1380 1.3400 C.2 1 LIG1 0.2350 17 CA -4.3783 0.1121 1.1083 C.3 1 LIG1 0.1079 18 C 2.9711 -0.7930 1.3213 C.2 1 LIG1 0.3525 19 C -4.4272 1.4309 0.4066 C.ar 1 LIG1 -0.0219 20 C -4.5423 1.4884 -1.0025 C.ar 1 LIG1 -0.0566 21 C -4.3492 2.6627 1.1039 C.ar 1 LIG1 -0.0566 22 C -4.5786 2.7171 -1.6897 C.ar 1 LIG1 -0.0614 23 C -4.3835 3.8961 0.4255 C.ar 1 LIG1 -0.0614 24 C -4.4992 3.9249 -0.9750 C.ar 1 LIG1 -0.0617 25 H 0.3520 1.8811 3.3247 H 1 LIG1 0.0644 26 HA -0.9981 0.1621 4.1688 H 1 LIG1 0.0622 27 H -3.0754 0.5824 3.1814 H 1 LIG1 0.1496 28 H 1.1999 3.0285 -0.5144 H 1 LIG1 0.0435 29 H 1.6843 3.3830 1.1332 H 1 LIG1 0.0435 30 HA -4.7536 -0.6767 0.4546 H 1 LIG1 0.0605 31 H1 -5.7078 0.9359 2.4519 H 1 LIG1 0.1192 32 H2 -5.8442 -0.6741 2.3302 H 1 LIG1 0.1192 33 H -4.5982 0.5715 -1.5710 H 1 LIG1 0.0621 34 H -4.2501 2.6657 2.1794 H 1 LIG1 0.0621 35 H 3.6679 -2.1078 2.5504 H 1 LIG1 0.2954 36 H -4.6649 2.7313 -2.7662 H 1 LIG1 0.0618 37 H -4.3181 4.8200 0.9811 H 1 LIG1 0.0618 38 H -4.5247 4.8691 -1.4990 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 1 7 5 35 1 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 16 am 13 8 27 1 14 8 11 1 15 9 17 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 25 1 20 11 12 1 21 11 26 1 22 13 15 2 23 13 18 1 24 14 15 1 25 14 28 1 26 14 29 1 27 16 17 1 28 17 19 1 29 17 30 1 30 19 20 ar 31 19 21 ar 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 24 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4162 1.5737 -0.5312 N.am 1 LIG1 -0.2490 2 C -0.6185 1.1840 -1.8403 C.2 1 LIG1 0.2440 3 CA 0.5490 0.1973 -1.7732 C.3 1 LIG1 0.1284 4 C 0.8215 0.8070 -0.3904 C.3 1 LIG1 0.1042 5 CA -0.9624 2.5560 0.2994 C.2 1 LIG1 0.1217 6 N 1.5882 0.4876 -2.7529 N.am 1 LIG1 -0.3002 7 S 2.1272 2.0446 -0.0798 S.3 1 LIG1 -0.1311 8 C 2.7044 -0.2375 -2.9166 C.2 1 LIG1 0.2347 9 C -0.1528 3.2078 1.1827 C.2 1 LIG1 -0.0344 10 C -2.4042 2.7880 0.1959 C.2 1 LIG1 0.3513 11 CA 3.6875 0.2378 -3.9929 C.3 1 LIG1 0.1042 12 C 3.1857 0.0109 -5.4186 C.2 1 LIG1 -0.0441 13 C 1.3527 2.9441 1.2995 C.3 1 LIG1 0.0186 14 O -1.4164 1.5407 -2.6806 O.2 1 LIG1 -0.2731 15 O 2.9556 -1.2419 -2.2515 O.2 1 LIG1 -0.2737 16 O -3.2471 1.9072 0.0357 O.2 1 LIG1 -0.2437 17 C 2.4908 0.9352 -6.1170 C.2 1 LIG1 -0.0788 18 C 2.9857 -1.5578 -7.4067 C.2 1 LIG1 -0.0836 19 C 2.2985 -0.6255 -8.0849 C.2 1 LIG1 -0.0839 20 N 4.0446 1.6419 -3.7666 N.3 1 LIG1 -0.3166 21 OXT -2.7433 4.1096 0.2265 O.3 1 LIG1 -0.4763 22 C 3.5174 -1.3618 -5.9982 C.3 1 LIG1 -0.0116 23 C -0.6187 4.2197 2.2261 C.3 1 LIG1 -0.0407 24 C 1.9634 0.7448 -7.5291 C.3 1 LIG1 -0.0162 25 HA 0.2530 -0.8520 -1.7264 H 1 LIG1 0.0622 26 H 0.7815 0.0691 0.4123 H 1 LIG1 0.0644 27 H 1.4674 1.3067 -3.3314 H 1 LIG1 0.1496 28 HA 4.6068 -0.3380 -3.8748 H 1 LIG1 0.0602 29 H 1.5270 2.3776 2.2146 H 1 LIG1 0.0423 30 H 1.8784 3.8930 1.4098 H 1 LIG1 0.0423 31 H 2.2651 1.8915 -5.6685 H 1 LIG1 0.0575 32 H 3.1867 -2.5132 -7.8691 H 1 LIG1 0.0572 33 H 1.9529 -0.8392 -9.0858 H 1 LIG1 0.0572 34 H1 4.7865 1.9355 -4.3859 H 1 LIG1 0.1192 35 H2 4.3954 1.7825 -2.8295 H 1 LIG1 0.1192 36 HXT -3.6716 4.2400 0.1104 H 1 LIG1 0.2954 37 H 4.5992 -1.4971 -6.0111 H 1 LIG1 0.0353 38 H 3.0984 -2.1357 -5.3544 H 1 LIG1 0.0353 39 H -0.0844 4.0631 3.1637 H 1 LIG1 0.0275 40 H -0.4075 5.2336 1.8859 H 1 LIG1 0.0275 41 H -1.6781 4.1450 2.4660 H 1 LIG1 0.0275 42 H 0.8813 0.8763 -7.5279 H 1 LIG1 0.0350 43 H 2.3887 1.5106 -8.1779 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2713 1.4164 -0.9332 N.am 1 LIG1 -0.2490 2 C -0.2968 0.0582 -1.1819 C.2 1 LIG1 0.2440 3 CA -0.5997 0.2880 -2.6646 C.3 1 LIG1 0.1284 4 C -0.4890 1.7800 -2.3324 C.3 1 LIG1 0.1042 5 CA -0.1942 2.2303 0.2015 C.2 1 LIG1 0.1217 6 N 0.4705 -0.1771 -3.5374 N.am 1 LIG1 -0.3002 7 S -1.9579 2.8506 -2.3406 S.3 1 LIG1 -0.1311 8 C 0.5368 0.0601 -4.8557 C.2 1 LIG1 0.2347 9 C -0.7323 3.4828 0.1587 C.2 1 LIG1 -0.0344 10 C 0.5133 1.6995 1.3675 C.2 1 LIG1 0.3513 11 CA 1.7670 -0.4793 -5.5947 C.3 1 LIG1 0.1042 12 C 3.0594 0.2502 -5.2284 C.2 1 LIG1 -0.0441 13 C -1.4499 4.0514 -1.0708 C.3 1 LIG1 0.0186 14 O -0.1582 -0.9053 -0.4593 O.2 1 LIG1 -0.2731 15 O -0.3234 0.6915 -5.4683 O.2 1 LIG1 -0.2737 16 O 1.5692 1.0710 1.3242 O.2 1 LIG1 -0.2437 17 C 3.8931 -0.1613 -4.2481 C.2 1 LIG1 -0.0788 18 C 4.6097 2.2201 -5.6403 C.2 1 LIG1 -0.0836 19 C 5.4264 1.7935 -4.6644 C.2 1 LIG1 -0.0839 20 N 1.8880 -1.9254 -5.3871 N.3 1 LIG1 -0.3166 21 OXT -0.1478 1.9173 2.5415 O.3 1 LIG1 -0.4763 22 C 3.3324 1.5085 -6.0486 C.3 1 LIG1 -0.0116 23 C -0.6353 4.5233 1.2715 C.3 1 LIG1 -0.0407 24 C 5.1759 0.5443 -3.8423 C.3 1 LIG1 -0.0162 25 HA -1.6007 -0.0104 -2.9796 H 1 LIG1 0.0622 26 H 0.3703 2.2814 -2.7825 H 1 LIG1 0.0644 27 H 1.2127 -0.7177 -3.1165 H 1 LIG1 0.1496 28 HA 1.6010 -0.3320 -6.6631 H 1 LIG1 0.0602 29 H -0.7901 4.7820 -1.5394 H 1 LIG1 0.0423 30 H -2.3424 4.5903 -0.7515 H 1 LIG1 0.0423 31 H 3.6599 -1.0497 -3.6798 H 1 LIG1 0.0575 32 H 4.8543 3.1210 -6.1839 H 1 LIG1 0.0572 33 H 6.3196 2.3546 -4.4317 H 1 LIG1 0.0572 34 H1 2.6265 -2.3158 -5.9550 H 1 LIG1 0.1192 35 H2 1.0439 -2.4055 -5.6660 H 1 LIG1 0.1192 36 HXT 0.3012 1.5316 3.2777 H 1 LIG1 0.2954 37 H 3.4013 1.2442 -7.1041 H 1 LIG1 0.0353 38 H 2.4960 2.1994 -5.9381 H 1 LIG1 0.0353 39 H -0.4214 5.5045 0.8467 H 1 LIG1 0.0275 40 H -1.5832 4.5897 1.8057 H 1 LIG1 0.0275 41 H 0.1565 4.3261 1.9922 H 1 LIG1 0.0275 42 H 5.1172 0.8151 -2.7879 H 1 LIG1 0.0350 43 H 6.0160 -0.1400 -3.9615 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1952 1.8339 -0.6469 N.am 1 LIG1 -0.2490 2 C -0.1607 0.6696 -1.3890 C.2 1 LIG1 0.2440 3 CA 1.3633 0.7385 -1.5123 C.3 1 LIG1 0.1284 4 C 1.2456 2.0613 -0.7483 C.3 1 LIG1 0.1042 5 CA -1.1651 2.5418 0.0703 C.2 1 LIG1 0.1217 6 N 1.8111 0.9167 -2.8876 N.am 1 LIG1 -0.3002 7 S 1.8433 2.2089 0.9620 S.3 1 LIG1 -0.1311 8 C 3.0816 1.1452 -3.2513 C.2 1 LIG1 0.2347 9 C -0.7769 3.3304 1.1131 C.2 1 LIG1 -0.0344 10 C -2.5537 2.4303 -0.3783 C.2 1 LIG1 0.3513 11 CA 3.3561 1.2973 -4.7521 C.3 1 LIG1 0.1042 12 C 3.1474 0.0071 -5.5454 C.2 1 LIG1 -0.0441 13 C 0.6799 3.4699 1.5690 C.3 1 LIG1 0.0186 14 O -1.0309 -0.0940 -1.7485 O.2 1 LIG1 -0.2731 15 O 4.0054 1.2325 -2.4433 O.2 1 LIG1 -0.2737 16 O -2.9177 2.4470 -1.5526 O.2 1 LIG1 -0.2437 17 C 1.9821 -0.3150 -6.1485 C.2 1 LIG1 -0.0788 18 C 4.1156 -2.1916 -6.3717 C.2 1 LIG1 -0.0836 19 C 2.9502 -2.4923 -6.9656 C.2 1 LIG1 -0.0839 20 N 2.5589 2.3996 -5.2982 N.3 1 LIG1 -0.3166 21 OXT -3.4353 2.2423 0.6465 O.3 1 LIG1 -0.4763 22 C 4.3653 -0.9122 -5.5935 C.3 1 LIG1 -0.0116 23 C -1.6975 4.2424 1.9202 C.3 1 LIG1 -0.0407 24 C 1.7312 -1.5912 -6.9337 C.3 1 LIG1 -0.0162 25 HA 1.9020 -0.0321 -0.9589 H 1 LIG1 0.0622 26 H 1.4988 2.9465 -1.3353 H 1 LIG1 0.0644 27 H 1.1117 0.8694 -3.6148 H 1 LIG1 0.1496 28 HA 4.4023 1.5843 -4.8684 H 1 LIG1 0.0602 29 H 0.7207 3.4578 2.6585 H 1 LIG1 0.0423 30 H 1.0421 4.4475 1.2498 H 1 LIG1 0.0423 31 H 1.1378 0.3555 -6.0831 H 1 LIG1 0.0575 32 H 4.9416 -2.8846 -6.4375 H 1 LIG1 0.0572 33 H 2.8491 -3.4238 -7.5031 H 1 LIG1 0.0572 34 H1 2.8040 2.5861 -6.2602 H 1 LIG1 0.1192 35 H2 2.7357 3.2595 -4.7983 H 1 LIG1 0.1192 36 HXT -4.3205 2.1302 0.3362 H 1 LIG1 0.2954 37 H 5.2006 -0.3820 -6.0517 H 1 LIG1 0.0353 38 H 4.6610 -1.1725 -4.5768 H 1 LIG1 0.0353 39 H -1.2094 5.2011 2.0984 H 1 LIG1 0.0275 40 H -2.6394 4.4695 1.4238 H 1 LIG1 0.0275 41 H -1.9146 3.7924 2.8891 H 1 LIG1 0.0275 42 H 0.8982 -2.1310 -6.4831 H 1 LIG1 0.0350 43 H 1.4457 -1.3352 -7.9541 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5172 1.2727 -0.8568 N.am 1 LIG1 -0.2490 2 C -0.2063 -0.0689 -0.9575 C.2 1 LIG1 0.2440 3 CA -0.5479 -0.0818 -2.4491 C.3 1 LIG1 0.1284 4 C -0.7079 1.4383 -2.2974 C.3 1 LIG1 0.1042 5 CA -0.4088 2.2355 0.1504 C.2 1 LIG1 0.1217 6 N 0.5864 -0.4564 -3.2826 N.am 1 LIG1 -0.3002 7 S 0.5680 2.6355 -2.8230 S.3 1 LIG1 -0.1311 8 C 0.5508 -0.5529 -4.6194 C.2 1 LIG1 0.2347 9 C -0.0661 3.5131 -0.1822 C.2 1 LIG1 -0.0344 10 C -0.7242 1.8086 1.5149 C.2 1 LIG1 0.3513 11 CA 1.8849 -0.8238 -5.3228 C.3 1 LIG1 0.1042 12 C 2.8838 0.3235 -5.1654 C.2 1 LIG1 -0.0441 13 C 0.2423 3.9578 -1.6164 C.3 1 LIG1 0.0186 14 O 0.2014 -0.8716 -0.1456 O.2 1 LIG1 -0.2731 15 O -0.4780 -0.4055 -5.2781 O.2 1 LIG1 -0.2737 16 O -1.6329 1.0373 1.8166 O.2 1 LIG1 -0.2437 17 C 3.8207 0.3673 -4.1929 C.2 1 LIG1 -0.0788 18 C 3.6918 2.5955 -5.9651 C.2 1 LIG1 -0.0836 19 C 4.6171 2.6190 -4.9933 C.2 1 LIG1 -0.0839 20 N 2.4455 -2.0979 -4.8639 N.3 1 LIG1 -0.3166 21 OXT 0.1409 2.2999 2.4492 O.3 1 LIG1 -0.4763 22 C 2.7165 1.4523 -6.1796 C.3 1 LIG1 -0.0116 23 C -0.0155 4.6934 0.7843 C.3 1 LIG1 -0.0407 24 C 4.8057 1.5045 -3.9828 C.3 1 LIG1 -0.0162 25 HA -1.4816 -0.5888 -2.6983 H 1 LIG1 0.0622 26 H -1.7072 1.7875 -2.5620 H 1 LIG1 0.0644 27 H 1.4725 -0.6053 -2.8214 H 1 LIG1 0.1496 28 HA 1.6825 -0.9369 -6.3890 H 1 LIG1 0.0602 29 H 1.1095 4.6187 -1.6114 H 1 LIG1 0.0423 30 H -0.6017 4.5459 -1.9772 H 1 LIG1 0.0423 31 H 3.8975 -0.4410 -3.4806 H 1 LIG1 0.0575 32 H 3.6163 3.4281 -6.6491 H 1 LIG1 0.0572 33 H 5.2770 3.4695 -4.9042 H 1 LIG1 0.0572 34 H1 3.2679 -2.3478 -5.3943 H 1 LIG1 0.1192 35 H2 1.7899 -2.8544 -4.9999 H 1 LIG1 0.1192 36 HXT -0.0508 1.9749 3.3152 H 1 LIG1 0.2954 37 H 2.8530 1.0577 -7.1867 H 1 LIG1 0.0353 38 H 1.7013 1.8454 -6.1165 H 1 LIG1 0.0353 39 H -0.4227 5.5853 0.3072 H 1 LIG1 0.0275 40 H -0.5995 4.5423 1.6907 H 1 LIG1 0.0275 41 H 1.0166 4.9052 1.0641 H 1 LIG1 0.0275 42 H 4.6759 1.9078 -2.9783 H 1 LIG1 0.0350 43 H 5.8226 1.1188 -4.0558 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1191 1.1208 -0.5322 N.am 1 LIG1 -0.2490 2 C -0.5948 0.0802 -1.3052 C.2 1 LIG1 0.2440 3 CA 0.7928 -0.5614 -1.3746 C.3 1 LIG1 0.1284 4 C 1.2785 0.7102 -0.6630 C.3 1 LIG1 0.1042 5 CA -0.6622 2.3118 -0.0427 C.2 1 LIG1 0.1217 6 N 1.2907 -0.6783 -2.7385 N.am 1 LIG1 -0.3002 7 S 2.1108 2.0857 -1.5306 S.3 1 LIG1 -0.1311 8 C 2.4736 -1.2125 -3.0746 C.2 1 LIG1 0.2347 9 C 0.1183 3.4292 0.0090 C.2 1 LIG1 -0.0344 10 C -2.0453 2.2649 0.4354 C.2 1 LIG1 0.3513 11 CA 2.8750 -1.1153 -4.5502 C.3 1 LIG1 0.1042 12 C 3.0935 0.3258 -5.0133 C.2 1 LIG1 -0.0441 13 C 1.5726 3.4656 -0.4741 C.3 1 LIG1 0.0186 14 O -1.6958 -0.1645 -1.7496 O.2 1 LIG1 -0.2731 15 O 3.2339 -1.7326 -2.2588 O.2 1 LIG1 -0.2737 16 O -2.5393 1.3304 1.0635 O.2 1 LIG1 -0.2437 17 C 2.1332 1.0731 -5.6006 C.2 1 LIG1 -0.0788 18 C 4.6532 2.3264 -5.1518 C.2 1 LIG1 -0.0836 19 C 3.6865 3.0514 -5.7359 C.2 1 LIG1 -0.0839 20 N 1.8915 -1.8104 -5.3856 N.3 1 LIG1 -0.3166 21 OXT -2.7851 3.3481 0.0589 O.3 1 LIG1 -0.4763 22 C 4.4861 0.8799 -4.7230 C.3 1 LIG1 -0.0116 23 C -0.2950 4.7672 0.6162 C.3 1 LIG1 -0.0407 24 C 2.3010 2.5171 -6.0414 C.3 1 LIG1 -0.0162 25 HA 0.9088 -1.4624 -0.7700 H 1 LIG1 0.0622 26 H 1.7577 0.5026 0.2950 H 1 LIG1 0.0644 27 H 0.7239 -0.2837 -3.4754 H 1 LIG1 0.1496 28 HA 3.8208 -1.6452 -4.6738 H 1 LIG1 0.0602 29 H 2.2199 3.4940 0.4028 H 1 LIG1 0.0423 30 H 1.7471 4.3895 -1.0263 H 1 LIG1 0.0423 31 H 1.1530 0.6538 -5.7732 H 1 LIG1 0.0575 32 H 5.6173 2.7762 -4.9648 H 1 LIG1 0.0572 33 H 3.8815 4.0770 -6.0132 H 1 LIG1 0.0572 34 H1 2.1940 -1.8524 -6.3484 H 1 LIG1 0.1192 35 H2 1.7765 -2.7699 -5.0910 H 1 LIG1 0.1192 36 HXT -3.6853 3.2760 0.3359 H 1 LIG1 0.2954 37 H 4.6857 0.8095 -3.6533 H 1 LIG1 0.0353 38 H 5.2319 0.2725 -5.2362 H 1 LIG1 0.0353 39 H 0.5368 5.1974 1.1748 H 1 LIG1 0.0275 40 H -0.5671 5.4690 -0.1723 H 1 LIG1 0.0275 41 H -1.1237 4.6920 1.3184 H 1 LIG1 0.0275 42 H 2.1132 2.5911 -7.1126 H 1 LIG1 0.0350 43 H 1.5603 3.1338 -5.5320 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1793 1.8710 -0.6651 N.am 1 LIG1 -0.2490 2 C 0.9472 2.3793 -1.2817 C.2 1 LIG1 0.2440 3 CA 1.5223 0.9764 -1.4911 C.3 1 LIG1 0.1284 4 C 0.2158 0.4775 -0.8655 C.3 1 LIG1 0.1042 5 CA -1.2751 2.4008 0.0238 C.2 1 LIG1 0.1217 6 N 1.6479 0.6218 -2.8990 N.am 1 LIG1 -0.3002 7 S 0.2009 -0.2820 0.7859 S.3 1 LIG1 -0.1311 8 C 1.9913 -0.5935 -3.3504 C.2 1 LIG1 0.2347 9 C -1.9088 1.6329 0.9560 C.2 1 LIG1 -0.0344 10 C -1.7129 3.7500 -0.3368 C.2 1 LIG1 0.3513 11 CA 2.0795 -0.7682 -4.8711 C.3 1 LIG1 0.1042 12 C 3.2252 0.0164 -5.5108 C.2 1 LIG1 -0.0441 13 C -1.4689 0.2096 1.3172 C.3 1 LIG1 0.0186 14 O 1.3084 3.5132 -1.5130 O.2 1 LIG1 -0.2731 15 O 2.2318 -1.5427 -2.6054 O.2 1 LIG1 -0.2737 16 O -1.7909 4.1813 -1.4855 O.2 1 LIG1 -0.2437 17 C 3.0831 1.2611 -6.0166 C.2 1 LIG1 -0.0788 18 C 5.6837 0.1019 -6.1458 C.2 1 LIG1 -0.0836 19 C 5.5214 1.3372 -6.6448 C.2 1 LIG1 -0.0839 20 N 0.7914 -0.4399 -5.4889 N.3 1 LIG1 -0.3166 21 OXT -1.9816 4.5347 0.7471 O.3 1 LIG1 -0.4763 22 C 4.5657 -0.7140 -5.5219 C.3 1 LIG1 -0.0116 23 C -3.1762 2.0270 1.7102 C.3 1 LIG1 -0.0407 24 C 4.1982 2.0775 -6.6478 C.3 1 LIG1 -0.0162 25 HA 2.4028 0.7488 -0.8884 H 1 LIG1 0.0622 26 H -0.4400 -0.0581 -1.5549 H 1 LIG1 0.0644 27 H 1.4574 1.3434 -3.5797 H 1 LIG1 0.1496 28 HA 2.2586 -1.8258 -5.0715 H 1 LIG1 0.0602 29 H -2.1836 -0.4869 0.8782 H 1 LIG1 0.0423 30 H -1.5222 0.0780 2.3983 H 1 LIG1 0.0423 31 H 2.1213 1.7512 -5.9806 H 1 LIG1 0.0575 32 H 6.6585 -0.3623 -6.1789 H 1 LIG1 0.0572 33 H 6.3665 1.8553 -7.0743 H 1 LIG1 0.0572 34 H1 0.7955 -0.6513 -6.4766 H 1 LIG1 0.1192 35 H2 0.0455 -0.9943 -5.0927 H 1 LIG1 0.1192 36 HXT -2.2214 5.4136 0.4975 H 1 LIG1 0.2954 37 H 4.8462 -0.9686 -4.4995 H 1 LIG1 0.0353 38 H 4.4641 -1.6479 -6.0754 H 1 LIG1 0.0353 39 H -3.8589 1.1782 1.7606 H 1 LIG1 0.0275 40 H -2.9290 2.3184 2.7311 H 1 LIG1 0.0275 41 H -3.7338 2.8370 1.2431 H 1 LIG1 0.0275 42 H 3.9261 2.3248 -7.6740 H 1 LIG1 0.0350 43 H 4.3102 3.0138 -6.1008 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0097 1.2845 -0.7243 N.am 1 LIG1 -0.2490 2 C -0.3422 0.0622 -1.2744 C.2 1 LIG1 0.2440 3 CA 1.1242 -0.3758 -1.3042 C.3 1 LIG1 0.1284 4 C 1.4283 1.0233 -0.7578 C.3 1 LIG1 0.1042 5 CA -0.7095 2.3728 -0.1934 C.2 1 LIG1 0.1217 6 N 1.6257 -0.5749 -2.6578 N.am 1 LIG1 -0.3002 7 S 2.0111 1.2538 0.9484 S.3 1 LIG1 -0.1311 8 C 2.9124 -0.7863 -2.9711 C.2 1 LIG1 0.2347 9 C -0.1053 3.1584 0.7435 C.2 1 LIG1 -0.0344 10 C -2.0496 2.6363 -0.7193 C.2 1 LIG1 0.3513 11 CA 3.2470 -0.9320 -4.4601 C.3 1 LIG1 0.1042 12 C 3.0931 0.3714 -5.2440 C.2 1 LIG1 -0.0441 13 C 1.3089 2.9006 1.2759 C.3 1 LIG1 0.0186 14 O -1.4071 -0.4356 -1.5705 O.2 1 LIG1 -0.2731 15 O 3.8070 -0.8486 -2.1286 O.2 1 LIG1 -0.2737 16 O -2.3655 2.5713 -1.9058 O.2 1 LIG1 -0.2437 17 C 1.9572 0.7237 -5.8849 C.2 1 LIG1 -0.0788 18 C 4.1300 2.5646 -5.9977 C.2 1 LIG1 -0.0836 19 C 2.9933 2.8954 -6.6301 C.2 1 LIG1 -0.0839 20 N 2.4543 -2.0133 -5.0530 N.3 1 LIG1 -0.3166 21 OXT -2.9639 2.9132 0.2554 O.3 1 LIG1 -0.4763 22 C 4.3278 1.2691 -5.2315 C.3 1 LIG1 -0.0116 23 C -0.6936 4.4364 1.3358 C.3 1 LIG1 -0.0407 24 C 1.7586 2.0159 -6.6588 C.3 1 LIG1 -0.0162 25 HA 1.3779 -1.1756 -0.6068 H 1 LIG1 0.0622 26 H 1.9649 1.6734 -1.4519 H 1 LIG1 0.0644 27 H 0.9531 -0.5536 -3.4112 H 1 LIG1 0.1496 28 HA 4.2922 -1.2363 -4.5353 H 1 LIG1 0.0602 29 H 1.3228 3.0557 2.3551 H 1 LIG1 0.0423 30 H 1.9750 3.6460 0.8408 H 1 LIG1 0.0423 31 H 1.0990 0.0682 -5.8605 H 1 LIG1 0.0575 32 H 4.9698 3.2436 -6.0213 H 1 LIG1 0.0572 33 H 2.9289 3.8368 -7.1560 H 1 LIG1 0.0572 34 H1 2.7405 -2.1974 -6.0041 H 1 LIG1 0.1192 35 H2 2.5890 -2.8806 -4.5527 H 1 LIG1 0.1192 36 HXT -3.8311 3.0386 -0.0976 H 1 LIG1 0.2954 37 H 4.5890 1.5086 -4.2003 H 1 LIG1 0.0353 38 H 5.1706 0.7309 -5.6660 H 1 LIG1 0.0353 39 H 0.0767 5.2053 1.4022 H 1 LIG1 0.0275 40 H -1.5004 4.8661 0.7445 H 1 LIG1 0.0275 41 H -1.0640 4.2462 2.3433 H 1 LIG1 0.0275 42 H 1.5076 1.7806 -7.6932 H 1 LIG1 0.0350 43 H 0.9186 2.5636 -6.2312 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE CEPHRADINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1674 1.6343 -0.3861 N.am 1 LIG1 -0.2490 2 C 1.1755 1.4740 -0.6640 C.2 1 LIG1 0.2440 3 CA 0.8937 0.2491 -1.5367 C.3 1 LIG1 0.1284 4 C -0.5874 0.5964 -1.3273 C.3 1 LIG1 0.1042 5 CA -0.9262 2.5980 0.2839 C.2 1 LIG1 0.1217 6 N 1.3440 0.4221 -2.9119 N.am 1 LIG1 -0.3002 7 S -1.6023 1.4562 -2.5779 S.3 1 LIG1 -0.1311 8 C 1.2354 -0.5085 -3.8714 C.2 1 LIG1 0.2347 9 C -2.1584 2.9296 -0.1978 C.2 1 LIG1 -0.0344 10 C -0.3547 3.1608 1.5087 C.2 1 LIG1 0.3513 11 CA 1.7555 -0.1320 -5.2637 C.3 1 LIG1 0.1042 12 C 3.2797 -0.0509 -5.3429 C.2 1 LIG1 -0.0441 13 C -2.7586 2.3201 -1.4697 C.3 1 LIG1 0.0186 14 O 2.1552 2.1076 -0.3345 O.2 1 LIG1 -0.2731 15 O 0.7474 -1.6210 -3.6751 O.2 1 LIG1 -0.2737 16 O 0.2808 2.5215 2.3449 O.2 1 LIG1 -0.2437 17 C 3.9741 1.0900 -5.1394 C.2 1 LIG1 -0.0788 18 C 5.4841 -1.2597 -5.7074 C.2 1 LIG1 -0.0836 19 C 6.1557 -0.1155 -5.5041 C.2 1 LIG1 -0.0839 20 N 1.1276 1.1127 -5.7182 N.3 1 LIG1 -0.3166 21 OXT -0.5331 4.5093 1.6191 O.3 1 LIG1 -0.4763 22 C 3.9712 -1.3751 -5.6569 C.3 1 LIG1 -0.0116 23 C -3.1457 3.8760 0.4799 C.3 1 LIG1 -0.0407 24 C 5.4876 1.2103 -5.1959 C.3 1 LIG1 -0.0162 25 HA 1.1768 -0.7033 -1.0853 H 1 LIG1 0.0622 26 H -1.1483 -0.2114 -0.8548 H 1 LIG1 0.0644 27 H 1.7439 1.3151 -3.1623 H 1 LIG1 0.1496 28 HA 1.4337 -0.9115 -5.9560 H 1 LIG1 0.0602 29 H -3.2472 3.1032 -2.0501 H 1 LIG1 0.0423 30 H -3.5354 1.6149 -1.1730 H 1 LIG1 0.0423 31 H 3.4498 2.0054 -4.9076 H 1 LIG1 0.0575 32 H 6.0298 -2.1667 -5.9226 H 1 LIG1 0.0572 33 H 7.2346 -0.1125 -5.5573 H 1 LIG1 0.0572 34 H1 1.3586 1.3089 -6.6817 H 1 LIG1 0.1192 35 H2 0.1199 1.0464 -5.6839 H 1 LIG1 0.1192 36 HXT -0.1165 4.8598 2.3911 H 1 LIG1 0.2954 37 H 3.7007 -2.1115 -4.8996 H 1 LIG1 0.0353 38 H 3.6170 -1.7489 -6.6180 H 1 LIG1 0.0353 39 H -4.1591 3.4824 0.3957 H 1 LIG1 0.0275 40 H -2.9617 4.0117 1.5444 H 1 LIG1 0.0275 41 H -3.1242 4.8516 -0.0061 H 1 LIG1 0.0275 42 H 5.7621 1.9382 -5.9595 H 1 LIG1 0.0350 43 H 5.8532 1.5818 -4.2385 H 1 LIG1 0.0350 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 14 2 5 2 3 1 6 3 4 1 7 3 6 1 8 3 25 1 9 4 7 1 10 4 26 1 11 5 9 2 12 5 10 1 13 6 8 am 14 6 27 1 15 7 13 1 16 8 11 1 17 8 15 2 18 9 13 1 19 9 23 1 20 10 16 2 21 10 21 1 22 11 12 1 23 11 20 1 24 11 28 1 25 12 17 2 26 12 22 1 27 13 29 1 28 13 30 1 29 17 24 1 30 17 31 1 31 18 22 1 32 18 19 2 33 18 32 1 34 19 24 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3548 1.5548 1.0361 C.3 1 LIG1 0.2580 2 N 0.2503 -0.3732 1.5652 N.am 1 LIG1 -0.2300 3 C -0.9731 0.2638 1.5982 C.2 1 LIG1 0.2773 4 C 0.9873 0.8200 1.1685 C.3 1 LIG1 0.1869 5 N -0.4972 2.7012 1.9315 N.am 1 LIG1 -0.2758 6 C 4.9320 -4.0800 3.5990 C.ar 1 LIG1 0.2094 7 C 0.8047 -1.4765 2.2046 C.2 1 LIG1 0.1254 8 N 5.9254 -4.9070 3.2500 N.ar 1 LIG1 -0.2233 9 N 4.6683 -4.1962 4.8957 N.ar 1 LIG1 -0.1015 10 C 0.1466 3.8742 1.8074 C.2 1 LIG1 0.2338 11 N 5.5635 -5.1531 5.3347 N.ar 1 LIG1 -0.0222 12 N 6.3138 -5.5793 4.3606 N.ar 1 LIG1 -0.0435 13 C 2.0089 -1.2511 2.7995 C.2 1 LIG1 -0.0055 14 O 1.8295 1.1860 2.2545 O.3 1 LIG1 -0.3487 15 C -0.1301 4.9643 2.8640 C.3 1 LIG1 0.1571 16 C 0.1208 -2.7746 2.1494 C.2 1 LIG1 0.3515 17 C 0.7979 4.7289 4.0785 C.2 1 LIG1 0.3212 18 S 4.1272 -3.0064 2.4501 S.3 1 LIG1 -0.0801 19 C 2.6953 0.1237 2.6737 C.3 1 LIG1 0.0743 20 O -2.0598 -0.0864 2.0065 O.2 1 LIG1 -0.2699 21 C 2.8672 -2.2757 3.5357 C.3 1 LIG1 0.0267 22 C -1.6122 5.0383 3.2499 C.ar 1 LIG1 -0.0247 23 O -0.7232 1.8002 -0.3225 O.3 1 LIG1 -0.3481 24 O 0.9377 4.1040 0.8925 O.2 1 LIG1 -0.2745 25 O -0.7817 -2.8457 1.1271 O.3 1 LIG1 -0.4763 26 O 0.7852 5.8104 4.9100 O.3 1 LIG1 -0.4799 27 O 0.2907 -3.7271 2.9058 O.2 1 LIG1 -0.2437 28 O 1.4488 3.7045 4.2880 O.2 1 LIG1 -0.2498 29 C -2.1861 4.1562 4.1981 C.ar 1 LIG1 -0.0539 30 C -2.4345 6.0051 2.6303 C.ar 1 LIG1 -0.0539 31 C 6.5632 -5.1425 1.9701 C.3 1 LIG1 0.0346 32 C -4.3640 5.2132 3.8957 C.ar 1 LIG1 0.1169 33 C -3.8029 6.0938 2.9510 C.ar 1 LIG1 -0.0199 34 C -3.5544 4.2444 4.5182 C.ar 1 LIG1 -0.0199 35 O -5.6896 5.2955 4.2080 O.3 1 LIG1 -0.5068 36 C -2.0572 2.2491 -0.5312 C.3 1 LIG1 0.0396 37 H 1.5268 0.7108 0.2260 H 1 LIG1 0.0866 38 H -1.1318 2.5902 2.7088 H 1 LIG1 0.1520 39 H 0.1568 5.9228 2.4279 H 1 LIG1 0.0559 40 H 3.1264 0.4123 3.6324 H 1 LIG1 0.0608 41 H 3.5204 0.0379 1.9658 H 1 LIG1 0.0608 42 H 3.3686 -1.7753 4.3647 H 1 LIG1 0.0428 43 H 2.2824 -3.0645 3.9996 H 1 LIG1 0.0428 44 H -1.2260 -3.6789 1.1029 H 1 LIG1 0.2954 45 H 1.3395 5.6871 5.6650 H 1 LIG1 0.2951 46 H -1.5842 3.4019 4.6836 H 1 LIG1 0.0622 47 H -2.0178 6.6841 1.9006 H 1 LIG1 0.0622 48 H 7.3434 -5.8990 2.0638 H 1 LIG1 0.0474 49 H 5.8211 -5.4868 1.2495 H 1 LIG1 0.0474 50 H 7.0097 -4.2163 1.6079 H 1 LIG1 0.0474 51 H -4.4178 6.8388 2.4677 H 1 LIG1 0.0654 52 H -3.9820 3.5660 5.2420 H 1 LIG1 0.0654 53 H -6.1417 5.9780 3.7363 H 1 LIG1 0.2921 54 H -2.2248 2.3915 -1.5985 H 1 LIG1 0.0525 55 H -2.7903 1.5245 -0.1764 H 1 LIG1 0.0525 56 H -2.2443 3.2040 -0.0393 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.0412 0.7121 1.9331 C.3 1 LIG1 0.2580 2 N 0.4969 -0.5616 1.3183 N.am 1 LIG1 -0.2300 3 C -0.6448 -0.1086 0.6922 C.2 1 LIG1 0.2773 4 C 0.2355 0.1401 2.5685 C.3 1 LIG1 0.1869 5 N -0.9868 2.1580 1.7201 N.am 1 LIG1 -0.2758 6 C 5.1147 -4.4718 3.1256 C.ar 1 LIG1 0.2094 7 C 1.3632 -1.6385 1.1701 C.2 1 LIG1 0.1254 8 N 6.4099 -4.5988 3.4400 N.ar 1 LIG1 -0.2233 9 N 4.5666 -5.6665 2.9342 N.ar 1 LIG1 -0.1015 10 C -1.0142 3.0830 2.6928 C.2 1 LIG1 0.2338 11 N 5.6070 -6.5503 3.1493 N.ar 1 LIG1 -0.0222 12 N 6.7056 -5.9212 3.4506 N.ar 1 LIG1 -0.0435 13 C 1.6899 -2.2756 2.3278 C.2 1 LIG1 -0.0055 14 O 0.0504 -0.8502 3.5713 O.3 1 LIG1 -0.3487 15 C -0.9327 4.5555 2.2371 C.3 1 LIG1 0.1571 16 C 1.8944 -1.9750 -0.1547 C.2 1 LIG1 0.3515 17 C 0.5521 4.9887 2.2303 C.2 1 LIG1 0.3212 18 S 4.3051 -2.9067 3.0012 S.3 1 LIG1 -0.0801 19 C 1.1604 -1.7522 3.6777 C.3 1 LIG1 0.0743 20 O -1.1276 -0.3566 -0.3920 O.2 1 LIG1 -0.2699 21 C 2.6516 -3.4506 2.4810 C.3 1 LIG1 0.0267 22 C -1.8026 5.4747 3.1001 C.ar 1 LIG1 -0.0247 23 O -2.2409 0.2315 2.5438 O.3 1 LIG1 -0.3481 24 O -1.0981 2.7896 3.8863 O.2 1 LIG1 -0.2745 25 O 1.9142 -0.8988 -0.9949 O.3 1 LIG1 -0.4763 26 O 0.6864 6.2415 1.7068 O.3 1 LIG1 -0.4799 27 O 2.2781 -3.0794 -0.5311 O.2 1 LIG1 -0.2437 28 O 1.4950 4.3022 2.6266 O.2 1 LIG1 -0.2498 29 C -1.4331 5.8224 4.4217 C.ar 1 LIG1 -0.0539 30 C -3.0054 5.9891 2.5676 C.ar 1 LIG1 -0.0539 31 C 7.4199 -3.6028 3.7370 C.3 1 LIG1 0.0346 32 C -3.4474 7.1791 4.6513 C.ar 1 LIG1 0.1169 33 C -3.8241 6.8374 3.3381 C.ar 1 LIG1 -0.0199 34 C -2.2516 6.6703 5.1924 C.ar 1 LIG1 -0.0199 35 O -4.2384 8.0007 5.4003 O.3 1 LIG1 -0.5068 36 C -3.4551 0.5536 1.8763 C.3 1 LIG1 0.0396 37 H 0.9992 0.8779 2.8238 H 1 LIG1 0.0866 38 H -0.9175 2.4714 0.7628 H 1 LIG1 0.1520 39 H -1.2872 4.6147 1.2066 H 1 LIG1 0.0559 40 H 0.8464 -2.5895 4.3012 H 1 LIG1 0.0608 41 H 1.9748 -1.2516 4.2024 H 1 LIG1 0.0608 42 H 2.2509 -4.1277 3.2358 H 1 LIG1 0.0428 43 H 2.7404 -4.0509 1.5808 H 1 LIG1 0.0428 44 H 2.2389 -1.1247 -1.8526 H 1 LIG1 0.2954 45 H 1.5864 6.5285 1.6920 H 1 LIG1 0.2951 46 H -0.5216 5.4352 4.8535 H 1 LIG1 0.0622 47 H -3.3075 5.7349 1.5621 H 1 LIG1 0.0622 48 H 8.3778 -4.0794 3.9492 H 1 LIG1 0.0474 49 H 7.5380 -2.9355 2.8830 H 1 LIG1 0.0474 50 H 7.1144 -3.0197 4.6060 H 1 LIG1 0.0474 51 H -4.7407 7.2231 2.9164 H 1 LIG1 0.0654 52 H -1.9604 6.9278 6.2002 H 1 LIG1 0.0654 53 H -5.0167 8.2838 4.9456 H 1 LIG1 0.2921 54 H -3.6158 1.6308 1.8286 H 1 LIG1 0.0525 55 H -3.4839 0.1508 0.8641 H 1 LIG1 0.0525 56 H -4.2911 0.1217 2.4261 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3245 1.5122 1.4145 C.3 1 LIG1 0.2580 2 N 0.3145 -0.2577 2.3220 N.am 1 LIG1 -0.2300 3 C -0.9366 0.2769 2.0994 C.2 1 LIG1 0.2773 4 C 1.0297 0.8353 1.6757 C.3 1 LIG1 0.1869 5 N -0.5123 2.7482 2.1704 N.am 1 LIG1 -0.2758 6 C 4.9330 -4.5348 2.8189 C.ar 1 LIG1 0.2094 7 C 0.8370 -1.5218 2.5684 C.2 1 LIG1 0.1254 8 N 6.0405 -4.9092 3.4713 N.ar 1 LIG1 -0.2233 9 N 4.4790 -5.5328 2.0690 N.ar 1 LIG1 -0.1015 10 C 0.1412 3.9021 1.9534 C.2 1 LIG1 0.2338 11 N 5.3772 -6.5580 2.2971 N.ar 1 LIG1 -0.0222 12 N 6.3080 -6.1930 3.1300 N.ar 1 LIG1 -0.0435 13 C 1.9399 -1.8393 1.8365 C.2 1 LIG1 -0.0055 14 O 1.6894 0.2883 0.5416 O.3 1 LIG1 -0.3487 15 C -0.2057 5.1074 2.8524 C.3 1 LIG1 0.1571 16 C 0.2328 -2.3775 3.5948 C.2 1 LIG1 0.3515 17 C 0.6269 5.0133 4.1522 C.2 1 LIG1 0.3212 18 S 4.2254 -2.9236 2.9731 S.3 1 LIG1 -0.0801 19 C 2.5557 -0.8057 0.8726 C.3 1 LIG1 0.0743 20 O -2.0507 -0.1475 2.3200 O.2 1 LIG1 -0.2699 21 C 2.7538 -3.1271 1.9273 C.3 1 LIG1 0.0267 22 C -1.7124 5.2232 3.1126 C.ar 1 LIG1 -0.0247 23 O -0.6637 1.5911 0.0282 O.3 1 LIG1 -0.3481 24 O 0.9966 4.0259 1.0772 O.2 1 LIG1 -0.2745 25 O -0.4231 -1.6570 4.5513 O.3 1 LIG1 -0.4763 26 O 0.5517 6.1786 4.8577 O.3 1 LIG1 -0.4799 27 O 0.2644 -3.6047 3.6369 O.2 1 LIG1 -0.2437 28 O 1.2609 4.0228 4.5189 O.2 1 LIG1 -0.2498 29 C -2.3625 4.4616 4.1146 C.ar 1 LIG1 -0.0539 30 C -2.4790 6.1043 2.3184 C.ar 1 LIG1 -0.0539 31 C 6.8918 -4.1867 4.3953 C.3 1 LIG1 0.0346 32 C -4.5045 5.4665 3.5194 C.ar 1 LIG1 0.1169 33 C -3.8674 6.2269 2.5200 C.ar 1 LIG1 -0.0199 34 C -3.7508 4.5838 4.3157 C.ar 1 LIG1 -0.0199 35 O -5.8496 5.5818 3.7167 O.3 1 LIG1 -0.5068 36 C -1.9890 2.0167 -0.2668 C.3 1 LIG1 0.0396 37 H 1.6988 1.3774 2.3473 H 1 LIG1 0.0866 38 H -1.2043 2.7279 2.9054 H 1 LIG1 0.1520 39 H 0.1207 6.0095 2.3319 H 1 LIG1 0.0559 40 H 3.4691 -0.4117 1.3196 H 1 LIG1 0.0608 41 H 2.8415 -1.2938 -0.0592 H 1 LIG1 0.0608 42 H 2.1761 -3.9739 2.2850 H 1 LIG1 0.0428 43 H 3.0727 -3.4048 0.9223 H 1 LIG1 0.0428 44 H -0.8271 -2.2128 5.1994 H 1 LIG1 0.2954 45 H 1.0477 6.1435 5.6610 H 1 LIG1 0.2951 46 H -1.8045 3.7742 4.7334 H 1 LIG1 0.0622 47 H -2.0038 6.6903 1.5453 H 1 LIG1 0.0622 48 H 7.7139 -4.8186 4.7337 H 1 LIG1 0.0474 49 H 7.3024 -3.3056 3.9018 H 1 LIG1 0.0474 50 H 6.3081 -3.8717 5.2605 H 1 LIG1 0.0474 51 H -4.4391 6.9052 1.9037 H 1 LIG1 0.0654 52 H -4.2366 3.9976 5.0820 H 1 LIG1 0.0654 53 H -6.2603 6.1999 3.1320 H 1 LIG1 0.2921 54 H -2.1308 2.0229 -1.3472 H 1 LIG1 0.0525 55 H -2.7369 1.3481 0.1592 H 1 LIG1 0.0525 56 H -2.1788 3.0278 0.0945 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.5468 0.8010 2.3251 C.3 1 LIG1 0.2580 2 N -0.4343 -0.8847 1.7824 N.am 1 LIG1 -0.2300 3 C -0.8809 0.2064 1.0639 C.2 1 LIG1 0.2773 4 C -0.9643 -0.4159 3.0595 C.3 1 LIG1 0.1869 5 N -1.0552 2.1025 2.8074 N.am 1 LIG1 -0.2758 6 C 5.1186 -3.6766 2.9478 C.ar 1 LIG1 0.2094 7 C 0.5787 -1.8255 1.6404 C.2 1 LIG1 0.1254 8 N 6.4502 -3.6101 2.8263 N.ar 1 LIG1 -0.2233 9 N 4.7391 -4.9249 3.1969 N.ar 1 LIG1 -0.1015 10 C 0.1787 2.6454 2.7570 C.2 1 LIG1 0.2338 11 N 5.9238 -5.6361 3.2214 N.ar 1 LIG1 -0.0222 12 N 6.9447 -4.8595 3.0019 N.ar 1 LIG1 -0.0435 13 C 1.3018 -2.0747 2.7644 C.2 1 LIG1 -0.0055 14 O 0.1284 -0.2066 3.9453 O.3 1 LIG1 -0.3487 15 C 0.3565 4.0584 3.3529 C.3 1 LIG1 0.1571 16 C 0.8195 -2.4657 0.3453 C.2 1 LIG1 0.3515 17 C 0.7049 3.9228 4.8533 C.2 1 LIG1 0.3212 18 S 4.0682 -2.2654 2.7935 S.3 1 LIG1 -0.0801 19 C 0.9674 -1.3604 4.0871 C.3 1 LIG1 0.0743 20 O -0.7097 0.5478 -0.0870 O.2 1 LIG1 -0.2699 21 C 2.4449 -3.0750 2.8916 C.3 1 LIG1 0.0267 22 C -0.8591 4.9592 3.1000 C.ar 1 LIG1 -0.0247 23 O -2.9707 0.7318 2.2635 O.3 1 LIG1 -0.3481 24 O 1.1557 2.0763 2.2699 O.2 1 LIG1 -0.2745 25 O -0.3116 -2.5477 -0.4146 O.3 1 LIG1 -0.4763 26 O 1.1380 5.1147 5.3564 O.3 1 LIG1 -0.4799 27 O 1.9012 -2.8788 -0.0677 O.2 1 LIG1 -0.2437 28 O 0.5933 2.8920 5.5182 O.2 1 LIG1 -0.2498 29 C -2.0132 4.9109 3.9201 C.ar 1 LIG1 -0.0539 30 C -0.8355 5.8510 2.0052 C.ar 1 LIG1 -0.0539 31 C 7.3272 -2.4877 2.5589 C.3 1 LIG1 0.0346 32 C -3.0831 6.6251 2.5534 C.ar 1 LIG1 0.1169 33 C -1.9404 6.6806 1.7326 C.ar 1 LIG1 -0.0199 34 C -3.1183 5.7395 3.6469 C.ar 1 LIG1 -0.0199 35 O -4.1563 7.4256 2.2909 O.3 1 LIG1 -0.5068 36 C -3.5982 1.6996 1.4299 C.3 1 LIG1 0.0396 37 H -1.7229 -1.0777 3.4816 H 1 LIG1 0.0866 38 H -1.7623 2.6798 3.2379 H 1 LIG1 0.1520 39 H 1.2222 4.5112 2.8665 H 1 LIG1 0.0559 40 H 0.4819 -2.0741 4.7534 H 1 LIG1 0.0608 41 H 1.8882 -1.0426 4.5765 H 1 LIG1 0.0608 42 H 2.3579 -3.5795 3.8545 H 1 LIG1 0.0428 43 H 2.3820 -3.8634 2.1438 H 1 LIG1 0.0428 44 H -0.1446 -2.9360 -1.2593 H 1 LIG1 0.2954 45 H 1.3500 5.0587 6.2753 H 1 LIG1 0.2951 46 H -2.0641 4.2338 4.7603 H 1 LIG1 0.0622 47 H 0.0327 5.8997 1.3641 H 1 LIG1 0.0622 48 H 8.3675 -2.8136 2.5241 H 1 LIG1 0.0474 49 H 7.0646 -2.0385 1.6009 H 1 LIG1 0.0474 50 H 7.2160 -1.7412 3.3456 H 1 LIG1 0.0474 51 H -1.9063 7.3564 0.8906 H 1 LIG1 0.0654 52 H -3.9940 5.6931 4.2776 H 1 LIG1 0.0654 53 H -4.0300 7.9830 1.5384 H 1 LIG1 0.2921 54 H -3.4235 2.7154 1.7863 H 1 LIG1 0.0525 55 H -3.2566 1.6292 0.3971 H 1 LIG1 0.0525 56 H -4.6751 1.5322 1.4331 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2205 1.9963 0.3817 C.3 1 LIG1 0.2580 2 N 0.5109 0.0046 0.9405 N.am 1 LIG1 -0.2300 3 C -0.5928 0.6949 0.4835 C.2 1 LIG1 0.2773 4 C 1.3555 1.1891 1.0285 C.3 1 LIG1 0.1869 5 N -0.2968 3.0674 1.2304 N.am 1 LIG1 -0.2758 6 C 3.7447 -4.0790 4.4971 C.ar 1 LIG1 0.2094 7 C 0.7106 -1.1718 1.6543 C.2 1 LIG1 0.1254 8 N 4.7758 -4.9315 4.5474 N.ar 1 LIG1 -0.2233 9 N 2.9298 -4.2784 5.5269 N.ar 1 LIG1 -0.1015 10 C 0.3338 4.2223 1.5037 C.2 1 LIG1 0.2338 11 N 3.5202 -5.3147 6.2250 N.ar 1 LIG1 -0.0222 12 N 4.6183 -5.7071 5.6474 N.ar 1 LIG1 -0.0435 13 C 1.5191 -1.0527 2.7439 C.2 1 LIG1 -0.0055 14 O 1.6216 1.4264 2.4060 O.3 1 LIG1 -0.3487 15 C -0.3332 5.1848 2.5082 C.3 1 LIG1 0.1571 16 C 0.1169 -2.4272 1.1776 C.2 1 LIG1 0.3515 17 C -1.3806 6.0437 1.7622 C.2 1 LIG1 0.3212 18 S 3.5531 -2.8773 3.2166 S.3 1 LIG1 -0.0801 19 C 2.1983 0.2930 3.0673 C.3 1 LIG1 0.0743 20 O -1.7493 0.3653 0.3287 O.2 1 LIG1 -0.2699 21 C 1.9463 -2.1729 3.6878 C.3 1 LIG1 0.0267 22 C -0.9138 4.4391 3.7157 C.ar 1 LIG1 -0.0247 23 O 0.5006 2.3710 -0.9684 O.3 1 LIG1 -0.3481 24 O 1.4161 4.5242 1.0008 O.2 1 LIG1 -0.2745 25 O -0.2332 -2.3712 -0.1411 O.3 1 LIG1 -0.4763 26 O -1.8132 7.0684 2.5522 O.3 1 LIG1 -0.4799 27 O -0.0741 -3.4462 1.8361 O.2 1 LIG1 -0.2437 28 O -1.7873 5.8341 0.6187 O.2 1 LIG1 -0.2498 29 C -2.1917 3.8289 3.6792 C.ar 1 LIG1 -0.0539 30 C -0.1407 4.3365 4.8931 C.ar 1 LIG1 -0.0539 31 C 5.9123 -5.1046 3.6650 C.3 1 LIG1 0.0346 32 C -1.9040 3.0394 5.9696 C.ar 1 LIG1 0.1169 33 C -0.6320 3.6415 6.0150 C.ar 1 LIG1 -0.0199 34 C -2.6827 3.1337 4.8008 C.ar 1 LIG1 -0.0199 35 O -2.3826 2.3637 7.0540 O.3 1 LIG1 -0.5068 36 C -0.5955 2.8991 -1.7059 C.3 1 LIG1 0.0396 37 H 2.2601 1.1309 0.4204 H 1 LIG1 0.0866 38 H -1.1778 2.8909 1.6907 H 1 LIG1 0.1520 39 H 0.4371 5.8687 2.8688 H 1 LIG1 0.0559 40 H 2.1536 0.4825 4.1399 H 1 LIG1 0.0608 41 H 3.2531 0.2243 2.7992 H 1 LIG1 0.0608 42 H 2.0264 -1.7647 4.6957 H 1 LIG1 0.0428 43 H 1.2083 -2.9657 3.7668 H 1 LIG1 0.0428 44 H -0.6239 -3.1777 -0.4395 H 1 LIG1 0.2954 45 H -2.4596 7.6050 2.1200 H 1 LIG1 0.2951 46 H -2.8029 3.8820 2.7902 H 1 LIG1 0.0622 47 H 0.8396 4.7881 4.9390 H 1 LIG1 0.0622 48 H 6.5564 -5.9091 4.0224 H 1 LIG1 0.0474 49 H 5.5627 -5.3502 2.6620 H 1 LIG1 0.0474 50 H 6.4891 -4.1803 3.6257 H 1 LIG1 0.0474 51 H -0.0273 3.5716 6.9073 H 1 LIG1 0.0654 52 H -3.6580 2.6707 4.7617 H 1 LIG1 0.0654 53 H -1.7837 2.3602 7.7847 H 1 LIG1 0.2921 54 H -0.2665 3.1352 -2.7176 H 1 LIG1 0.0525 55 H -1.4152 2.1849 -1.7842 H 1 LIG1 0.0525 56 H -0.9755 3.8191 -1.2618 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6157 0.7986 1.8339 C.3 1 LIG1 0.2580 2 N 0.7663 -0.5627 1.0588 N.am 1 LIG1 -0.2300 3 C 0.0280 0.4454 0.4747 C.2 1 LIG1 0.2773 4 C 0.2096 -0.3706 2.3942 C.3 1 LIG1 0.1869 5 N -0.2783 2.1159 2.3944 N.am 1 LIG1 -0.2758 6 C 3.6120 -3.5056 3.2574 C.ar 1 LIG1 0.2094 7 C 1.4341 -1.7035 0.6354 C.2 1 LIG1 0.1254 8 N 3.8855 -2.2313 3.5694 N.ar 1 LIG1 -0.2233 9 N 3.2574 -4.1871 4.3386 N.ar 1 LIG1 -0.1015 10 C 0.9257 2.7067 2.5317 C.2 1 LIG1 0.2338 11 N 3.3206 -3.2509 5.3538 N.ar 1 LIG1 -0.0222 12 N 3.6898 -2.0869 4.9020 N.ar 1 LIG1 -0.0435 13 C 1.2383 -2.8041 1.4095 C.2 1 LIG1 -0.0055 14 O -0.5002 -1.5592 2.7156 O.3 1 LIG1 -0.3487 15 C 0.9582 4.1391 3.1076 C.3 1 LIG1 0.1571 16 C 2.3296 -1.6553 -0.5235 C.2 1 LIG1 0.3515 17 C 0.8404 5.1429 1.9375 C.2 1 LIG1 0.3212 18 S 3.6958 -4.1604 1.6264 S.3 1 LIG1 -0.0801 19 C 0.3230 -2.7324 2.6501 C.3 1 LIG1 0.0743 20 O -0.0797 0.8108 -0.6764 O.2 1 LIG1 -0.2699 21 C 1.9190 -4.1586 1.2167 C.3 1 LIG1 0.0267 22 C -0.1015 4.3663 4.1928 C.ar 1 LIG1 -0.0247 23 O -2.0158 0.5191 1.8452 O.3 1 LIG1 -0.3481 24 O 1.9852 2.1639 2.2172 O.2 1 LIG1 -0.2745 25 O 2.8068 -0.3992 -0.7642 O.3 1 LIG1 -0.4763 26 O 1.1568 6.4039 2.3510 O.3 1 LIG1 -0.4799 27 O 2.6470 -2.6063 -1.2339 O.2 1 LIG1 -0.2437 28 O 0.4888 4.8589 0.7918 O.2 1 LIG1 -0.2498 29 C -1.4503 4.6604 3.8747 C.ar 1 LIG1 -0.0539 30 C 0.2750 4.2690 5.5505 C.ar 1 LIG1 -0.0539 31 C 4.2992 -1.1029 2.7584 C.3 1 LIG1 0.0346 32 C -2.0121 4.7557 6.2468 C.ar 1 LIG1 0.1169 33 C -0.6738 4.4631 6.5730 C.ar 1 LIG1 -0.0199 34 C -2.3991 4.8535 4.8969 C.ar 1 LIG1 -0.0199 35 O -2.9342 4.9432 7.2347 O.3 1 LIG1 -0.5068 36 C -2.8440 1.4578 1.1685 C.3 1 LIG1 0.0396 37 H 0.9519 -0.1054 3.1491 H 1 LIG1 0.0866 38 H -1.0706 2.6570 2.7080 H 1 LIG1 0.1520 39 H 1.9421 4.2880 3.5557 H 1 LIG1 0.0559 40 H -0.3361 -3.6004 2.6695 H 1 LIG1 0.0608 41 H 0.9319 -2.7761 3.5515 H 1 LIG1 0.0608 42 H 1.4282 -4.9067 1.8397 H 1 LIG1 0.0428 43 H 1.7874 -4.5041 0.1920 H 1 LIG1 0.0428 44 H 3.3712 -0.3712 -1.5210 H 1 LIG1 0.2954 45 H 1.0828 7.0379 1.6544 H 1 LIG1 0.2951 46 H -1.7697 4.7355 2.8454 H 1 LIG1 0.0622 47 H 1.2975 4.0419 5.8152 H 1 LIG1 0.0622 48 H 5.0535 -0.5204 3.2882 H 1 LIG1 0.0474 49 H 4.7225 -1.4460 1.8146 H 1 LIG1 0.0474 50 H 3.4396 -0.4655 2.5512 H 1 LIG1 0.0474 51 H -0.3694 4.3851 7.6065 H 1 LIG1 0.0654 52 H -3.4251 5.0763 4.6430 H 1 LIG1 0.0654 53 H -2.5726 4.8563 8.1033 H 1 LIG1 0.2921 54 H -2.7969 2.4445 1.6300 H 1 LIG1 0.0525 55 H -2.5788 1.5523 0.1156 H 1 LIG1 0.0525 56 H -3.8797 1.1225 1.2181 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2520 1.9836 0.6498 C.3 1 LIG1 0.2580 2 N 0.4385 0.0452 1.4061 N.am 1 LIG1 -0.2300 3 C -0.4953 0.6394 0.5842 C.2 1 LIG1 0.2773 4 C 1.2649 1.2387 1.5326 C.3 1 LIG1 0.1869 5 N -0.4870 3.0238 1.3621 N.am 1 LIG1 -0.2758 6 C 4.3499 -4.3272 3.7415 C.ar 1 LIG1 0.2094 7 C 0.8590 -1.2522 1.6733 C.2 1 LIG1 0.1254 8 N 4.9042 -4.8558 4.8396 N.ar 1 LIG1 -0.2233 9 N 4.5360 -5.1286 2.6987 N.ar 1 LIG1 -0.1015 10 C 0.0272 4.1876 1.7969 C.2 1 LIG1 0.2338 11 N 5.2437 -6.1956 3.2187 N.ar 1 LIG1 -0.0222 12 N 5.4657 -6.0389 4.4913 N.ar 1 LIG1 -0.0435 13 C 2.2091 -1.4238 1.6979 C.2 1 LIG1 -0.0055 14 O 2.5204 0.9407 0.9363 O.3 1 LIG1 -0.3487 15 C -0.9078 5.1713 2.5313 C.3 1 LIG1 0.1571 16 C -0.1282 -2.2989 1.9568 C.2 1 LIG1 0.3515 17 C -2.0380 5.5682 1.5549 C.2 1 LIG1 0.3212 18 S 3.5055 -2.7756 3.7432 S.3 1 LIG1 -0.0801 19 C 3.1486 -0.2169 1.5043 C.3 1 LIG1 0.0743 20 O -1.4677 0.1984 0.0099 O.2 1 LIG1 -0.2699 21 C 2.9576 -2.7161 2.0120 C.3 1 LIG1 0.0267 22 C -1.3947 4.6082 3.8735 C.ar 1 LIG1 -0.0247 23 O 0.7829 2.3752 -0.6182 O.3 1 LIG1 -0.3481 24 O 1.2113 4.4847 1.6411 O.2 1 LIG1 -0.2745 25 O -1.2975 -1.7910 2.4461 O.3 1 LIG1 -0.4763 26 O -1.5647 6.3043 0.5067 O.3 1 LIG1 -0.4799 27 O 0.0136 -3.5063 1.7821 O.2 1 LIG1 -0.2437 28 O -3.2213 5.2724 1.7108 O.2 1 LIG1 -0.2498 29 C -0.9554 5.2197 5.0691 C.ar 1 LIG1 -0.0539 30 C -2.2576 3.4878 3.9591 C.ar 1 LIG1 -0.0539 31 C 4.9681 -4.3687 6.2030 C.3 1 LIG1 0.0346 32 C -2.2267 3.6142 6.3949 C.ar 1 LIG1 0.1169 33 C -2.6712 2.9946 5.2115 C.ar 1 LIG1 -0.0199 34 C -1.3685 4.7272 6.3221 C.ar 1 LIG1 -0.0199 35 O -2.6251 3.1391 7.6103 O.3 1 LIG1 -0.5068 36 C -0.1558 2.8827 -1.5592 C.3 1 LIG1 0.0396 37 H 1.3481 1.6065 2.5574 H 1 LIG1 0.0866 38 H -1.4664 2.8453 1.5298 H 1 LIG1 0.1520 39 H -0.3381 6.0804 2.7316 H 1 LIG1 0.0559 40 H 3.5772 0.0510 2.4706 H 1 LIG1 0.0608 41 H 3.9780 -0.4948 0.8537 H 1 LIG1 0.0608 42 H 2.3816 -3.6089 1.7889 H 1 LIG1 0.0428 43 H 3.8330 -2.7735 1.3644 H 1 LIG1 0.0428 44 H -1.9369 -2.4671 2.6086 H 1 LIG1 0.2954 45 H -2.2511 6.5617 -0.0895 H 1 LIG1 0.2951 46 H -0.2937 6.0728 5.0329 H 1 LIG1 0.0622 47 H -2.6157 2.9992 3.0655 H 1 LIG1 0.0622 48 H 5.5050 -5.0747 6.8378 H 1 LIG1 0.0474 49 H 5.4850 -3.4090 6.2248 H 1 LIG1 0.0474 50 H 3.9583 -4.2391 6.5929 H 1 LIG1 0.0474 51 H -3.3309 2.1406 5.2581 H 1 LIG1 0.0654 52 H -1.0242 5.2052 7.2276 H 1 LIG1 0.0654 53 H -3.2014 2.3931 7.5479 H 1 LIG1 0.2921 54 H 0.3631 3.1284 -2.4854 H 1 LIG1 0.0525 55 H -0.9291 2.1532 -1.7988 H 1 LIG1 0.0525 56 H -0.6346 3.7941 -1.2004 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE MOXALACTAM 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.1520 1.5058 0.3689 C.3 1 LIG1 0.2580 2 N -0.1143 -0.3136 0.2980 N.am 1 LIG1 -0.2300 3 C 0.0358 0.8703 -0.3912 C.2 1 LIG1 0.2773 4 C -1.2518 0.1533 1.0868 C.3 1 LIG1 0.1869 5 N -0.8145 2.5709 1.3183 N.am 1 LIG1 -0.2758 6 C 2.5506 -3.8384 4.7918 C.ar 1 LIG1 0.2094 7 C 0.7971 -1.2734 0.7110 C.2 1 LIG1 0.1254 8 N 2.9565 -3.1291 5.8531 N.ar 1 LIG1 -0.2233 9 N 3.2936 -4.9267 4.6438 N.ar 1 LIG1 -0.1015 10 C -0.1683 3.7320 1.1078 C.2 1 LIG1 0.2338 11 N 4.2023 -4.8497 5.6830 N.ar 1 LIG1 -0.0222 12 N 4.0077 -3.7829 6.4038 N.ar 1 LIG1 -0.0435 13 C 1.0951 -1.2040 2.0339 C.2 1 LIG1 -0.0055 14 O -0.9662 0.1031 2.4959 O.3 1 LIG1 -0.3487 15 C 0.1024 4.6233 2.3385 C.3 1 LIG1 0.1571 16 C 1.3054 -2.2728 -0.2339 C.2 1 LIG1 0.3515 17 C -1.1425 5.5015 2.6036 C.2 1 LIG1 0.3212 18 S 1.2114 -3.3744 3.7501 S.3 1 LIG1 -0.0801 19 C 0.3980 -0.1349 2.8890 C.3 1 LIG1 0.0743 20 O 0.8761 1.2356 -1.1852 O.2 1 LIG1 -0.2699 21 C 2.0682 -2.0807 2.8107 C.3 1 LIG1 0.0267 22 C 0.5313 3.7979 3.5587 C.ar 1 LIG1 -0.0247 23 O -2.2947 1.7361 -0.4596 O.3 1 LIG1 -0.3481 24 O 0.2322 4.0922 0.0017 O.2 1 LIG1 -0.2745 25 O 0.8554 -2.0653 -1.5064 O.3 1 LIG1 -0.4763 26 O -0.8650 6.4623 3.5316 O.3 1 LIG1 -0.4799 27 O 2.0344 -3.2256 0.0301 O.2 1 LIG1 -0.2437 28 O -2.2414 5.3566 2.0666 O.2 1 LIG1 -0.2498 29 C -0.4100 3.1661 4.4084 C.ar 1 LIG1 -0.0539 30 C 1.9087 3.6367 3.8263 C.ar 1 LIG1 -0.0539 31 C 2.4744 -1.8855 6.4212 C.3 1 LIG1 0.0346 32 C 1.3977 2.2347 5.7562 C.ar 1 LIG1 0.1169 33 C 2.3409 2.8604 4.9190 C.ar 1 LIG1 -0.0199 34 C 0.0222 2.3887 5.5000 C.ar 1 LIG1 -0.0199 35 O 1.8134 1.4791 6.8133 O.3 1 LIG1 -0.5068 36 C -2.2454 2.8356 -1.3572 C.3 1 LIG1 0.0396 37 H -2.1801 -0.3724 0.8565 H 1 LIG1 0.0866 38 H -1.0754 2.3756 2.2742 H 1 LIG1 0.1520 39 H 0.9185 5.3008 2.0816 H 1 LIG1 0.0559 40 H 0.3939 -0.4275 3.9393 H 1 LIG1 0.0608 41 H 0.9705 0.7904 2.8215 H 1 LIG1 0.0608 42 H 2.8340 -2.5323 2.1850 H 1 LIG1 0.0428 43 H 2.6135 -1.4373 3.5012 H 1 LIG1 0.0428 44 H 1.1764 -2.7189 -2.1080 H 1 LIG1 0.2954 45 H -1.6130 7.0097 3.7143 H 1 LIG1 0.2951 46 H -1.4701 3.2616 4.2244 H 1 LIG1 0.0622 47 H 2.6433 4.1040 3.1867 H 1 LIG1 0.0622 48 H 2.6738 -1.8578 7.4931 H 1 LIG1 0.0474 49 H 2.9796 -1.0463 5.9434 H 1 LIG1 0.0474 50 H 1.3998 -1.7911 6.2638 H 1 LIG1 0.0474 51 H 3.3983 2.7457 5.1078 H 1 LIG1 0.0654 52 H -0.7044 1.9076 6.1383 H 1 LIG1 0.0654 53 H 2.7517 1.4808 6.9248 H 1 LIG1 0.2921 54 H -1.3516 2.8163 -1.9810 H 1 LIG1 0.0525 55 H -3.1113 2.7969 -2.0177 H 1 LIG1 0.0525 56 H -2.2891 3.7847 -0.8239 H 1 LIG1 0.0525 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 23 1 5 2 4 1 6 2 7 1 7 2 3 am 8 3 20 2 9 4 14 1 10 4 37 1 11 5 10 am 12 5 38 1 13 6 18 1 14 6 8 ar 15 6 9 ar 16 7 16 1 17 7 13 2 18 8 12 ar 19 8 31 1 20 9 11 ar 21 10 15 1 22 10 24 2 23 11 12 ar 24 13 19 1 25 13 21 1 26 14 19 1 27 15 17 1 28 15 22 1 29 15 39 1 30 16 25 1 31 16 27 2 32 17 26 1 33 17 28 2 34 18 21 1 35 19 40 1 36 19 41 1 37 21 42 1 38 21 43 1 39 22 29 ar 40 22 30 ar 41 23 36 1 42 25 44 1 43 26 45 1 44 29 34 ar 45 29 46 1 46 30 33 ar 47 30 47 1 48 31 48 1 49 31 49 1 50 31 50 1 51 32 33 ar 52 32 35 1 53 32 34 ar 54 33 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 36 56 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.5517 1.4561 -2.6721 N.am 1 LIG1 -0.2490 2 N 3.6994 -5.5455 -4.3288 N.am 1 LIG1 -0.2167 3 C -1.3906 0.9257 -3.9367 C.2 1 LIG1 0.2440 4 CA -0.9516 -0.4234 -3.3634 C.3 1 LIG1 0.1284 5 C -0.9771 0.2899 -2.0027 C.3 1 LIG1 0.1042 6 C 3.7108 -6.5914 -5.2158 C.2 1 LIG1 0.3091 7 C 3.4155 -4.2672 -4.7272 C.2 1 LIG1 0.3098 8 C -2.5537 5.9423 1.7234 C.ar 1 LIG1 0.2094 9 CA -1.8463 2.7293 -2.1725 C.2 1 LIG1 0.1228 10 N -3.2424 6.3080 2.8116 N.ar 1 LIG1 -0.2233 11 N -1.9408 6.9930 1.1899 N.ar 1 LIG1 -0.1015 12 C 4.1163 -8.0077 -4.6867 C.2 1 LIG1 0.3022 13 N -2.2931 8.0419 2.0178 N.ar 1 LIG1 -0.0222 14 N -3.0670 7.6406 2.9840 N.ar 1 LIG1 -0.0435 15 N 0.3880 -0.8072 -3.7910 N.am 1 LIG1 -0.2999 16 S 0.5264 0.9016 -1.1668 S.3 1 LIG1 -0.1311 17 C -1.1975 3.1755 -1.0586 C.2 1 LIG1 -0.0211 18 N 2.9176 -3.4872 -3.7501 N.am 1 LIG1 -0.2836 19 C 1.0122 -1.9308 -3.4083 C.2 1 LIG1 0.2386 20 N 4.8117 -8.0711 -3.5283 N.am 1 LIG1 -0.2925 21 CA 2.4638 -2.1026 -3.8871 C.3 1 LIG1 0.1261 22 C -2.8823 3.5061 -2.8572 C.2 1 LIG1 0.3514 23 C 4.0789 -5.7963 -2.9158 C.3 1 LIG1 0.0401 24 S -2.5047 4.2785 1.1315 S.3 1 LIG1 -0.0801 25 C -0.1893 2.3185 -0.2798 C.3 1 LIG1 0.0196 26 O -1.5354 1.4029 -5.0416 O.2 1 LIG1 -0.2731 27 C -1.4704 4.5016 -0.3464 C.3 1 LIG1 0.0253 28 O 3.3911 -6.5190 -6.4063 O.2 1 LIG1 -0.2645 29 O 3.5256 -3.8473 -5.8821 O.2 1 LIG1 -0.2522 30 C 5.1706 -6.8670 -2.7827 C.3 1 LIG1 0.0314 31 O 3.8019 -9.0012 -5.3449 O.2 1 LIG1 -0.2649 32 C 3.2668 -1.2184 -2.9840 C.ar 1 LIG1 -0.0181 33 O 0.4786 -2.7797 -2.6919 O.2 1 LIG1 -0.2734 34 O -3.9388 2.7305 -3.2399 O.3 1 LIG1 -0.4763 35 OXT -2.8354 4.7051 -3.1222 O.2 1 LIG1 -0.2437 36 C 3.6905 0.0550 -3.4324 C.ar 1 LIG1 -0.0529 37 C 3.6207 -1.5923 -1.6624 C.ar 1 LIG1 -0.0529 38 C -4.0612 5.5359 3.7247 C.3 1 LIG1 0.0346 39 C 4.7629 0.5290 -1.2962 C.ar 1 LIG1 0.1169 40 C 4.3583 -0.7328 -0.8258 C.ar 1 LIG1 -0.0199 41 C 4.4282 0.9218 -2.6037 C.ar 1 LIG1 -0.0199 42 C 5.2695 -9.3486 -2.9675 C.3 1 LIG1 0.0123 43 H -1.6594 -0.1780 -1.2915 H 1 LIG1 0.0644 44 O 5.4744 1.3692 -0.4906 O.3 1 LIG1 -0.5068 45 C 6.5496 -9.8425 -3.6573 C.3 1 LIG1 -0.0493 46 HA -1.6972 -1.2160 -3.4451 H 1 LIG1 0.0622 47 H 0.8887 -0.1527 -4.3746 H 1 LIG1 0.1496 48 H 2.8033 -3.9003 -2.8365 H 1 LIG1 0.1513 49 HA 2.5316 -1.7656 -4.9232 H 1 LIG1 0.0646 50 H 4.4592 -4.9036 -2.4151 H 1 LIG1 0.0485 51 H 3.1873 -6.1056 -2.3673 H 1 LIG1 0.0485 52 H -0.6818 1.9405 0.6161 H 1 LIG1 0.0423 53 H 0.6413 2.9398 0.0559 H 1 LIG1 0.0423 54 H -0.5165 4.9371 -0.0476 H 1 LIG1 0.0427 55 H -1.9374 5.2489 -0.9804 H 1 LIG1 0.0427 56 H 5.3334 -7.0821 -1.7261 H 1 LIG1 0.0480 57 H 6.1166 -6.4885 -3.1730 H 1 LIG1 0.0480 58 H -4.5877 3.2251 -3.7160 H 1 LIG1 0.2954 59 H 3.4404 0.3798 -4.4318 H 1 LIG1 0.0622 60 H 3.3107 -2.5505 -1.2721 H 1 LIG1 0.0622 61 H -4.4718 6.1760 4.5066 H 1 LIG1 0.0474 62 H -4.8831 5.0737 3.1776 H 1 LIG1 0.0474 63 H -3.4568 4.7554 4.1874 H 1 LIG1 0.0474 64 H 4.6063 -1.0461 0.1777 H 1 LIG1 0.0654 65 H 4.7340 1.8895 -2.9737 H 1 LIG1 0.0654 66 H 5.4495 -9.2596 -1.8959 H 1 LIG1 0.0462 67 H 4.4848 -10.1008 -3.0650 H 1 LIG1 0.0462 68 H 5.6417 1.0095 0.3669 H 1 LIG1 0.2921 69 H 6.8855 -10.7830 -3.2202 H 1 LIG1 0.0245 70 H 6.3908 -10.0127 -4.7225 H 1 LIG1 0.0245 71 H 7.3584 -9.1192 -3.5499 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5166 2.4426 -0.3761 N.am 1 LIG1 -0.2490 2 N 2.7887 -4.3139 -4.4234 N.am 1 LIG1 -0.2167 3 C 1.8824 2.6467 -0.3836 C.2 1 LIG1 0.2440 4 CA 2.1544 1.1489 -0.2261 C.3 1 LIG1 0.1284 5 C 0.6317 0.9879 -0.2889 C.3 1 LIG1 0.1042 6 C 1.8564 -4.8552 -5.2711 C.2 1 LIG1 0.3091 7 C 3.0225 -2.9662 -4.3774 C.2 1 LIG1 0.3098 8 C -5.6757 3.8950 -0.5516 C.ar 1 LIG1 0.2094 9 CA -0.6196 3.2589 -0.3326 C.2 1 LIG1 0.1228 10 N -6.8265 3.8192 -1.2314 N.ar 1 LIG1 -0.2233 11 N -5.7687 4.8020 0.4144 N.ar 1 LIG1 -0.1015 12 C 1.7056 -6.4127 -5.3097 C.2 1 LIG1 0.3022 13 N -7.0561 5.2894 0.2928 N.ar 1 LIG1 -0.0222 14 N -7.6900 4.7086 -0.6841 N.ar 1 LIG1 -0.0435 15 N 2.8351 0.5726 -1.3794 N.am 1 LIG1 -0.2999 16 S -0.3141 0.5059 1.1860 S.3 1 LIG1 -0.1311 17 C -1.7566 2.7878 0.2546 C.2 1 LIG1 -0.0211 18 N 3.5108 -2.5353 -3.1995 N.am 1 LIG1 -0.2836 19 C 3.0488 -0.7398 -1.5535 C.2 1 LIG1 0.2386 20 N 2.7339 -7.1561 -4.8413 N.am 1 LIG1 -0.2925 21 CA 3.8002 -1.1489 -2.8313 C.3 1 LIG1 0.1261 22 C -0.5459 4.5777 -0.9629 C.2 1 LIG1 0.3514 23 C 3.6173 -5.2214 -3.5908 C.3 1 LIG1 0.0401 24 S -4.2668 2.8999 -0.9332 S.3 1 LIG1 -0.0801 25 C -1.8753 1.3672 0.8245 C.3 1 LIG1 0.0196 26 O 2.5546 3.6527 -0.4590 O.2 1 LIG1 -0.2731 27 C -3.0946 3.5276 0.3061 C.3 1 LIG1 0.0253 28 O 1.0897 -4.2095 -5.9923 O.2 1 LIG1 -0.2645 29 O 2.7584 -2.1728 -5.2845 O.2 1 LIG1 -0.2522 30 C 3.9456 -6.5385 -4.3072 C.3 1 LIG1 0.0314 31 O 0.6721 -6.8991 -5.7727 O.2 1 LIG1 -0.2649 32 C 5.2509 -1.0104 -2.4887 C.ar 1 LIG1 -0.0181 33 O 2.6755 -1.5898 -0.7431 O.2 1 LIG1 -0.2734 34 O 0.0518 4.5289 -2.1892 O.3 1 LIG1 -0.4763 35 OXT -0.9255 5.6373 -0.4693 O.2 1 LIG1 -0.2437 36 C 5.9622 -1.9912 -1.7511 C.ar 1 LIG1 -0.0529 37 C 5.9696 0.1362 -2.9021 C.ar 1 LIG1 -0.0529 38 C -7.2155 2.9923 -2.3563 C.3 1 LIG1 0.0346 39 C 8.0170 -0.6859 -1.8671 C.ar 1 LIG1 0.1169 40 C 7.3347 0.3023 -2.5987 C.ar 1 LIG1 -0.0199 41 C 7.3271 -1.8347 -1.4426 C.ar 1 LIG1 -0.0199 42 C 2.7047 -8.6240 -4.8671 C.3 1 LIG1 0.0123 43 H 0.2664 0.4751 -1.1809 H 1 LIG1 0.0644 44 O 9.3395 -0.5329 -1.5687 O.3 1 LIG1 -0.5068 45 C 3.0601 -9.1724 -6.2568 C.3 1 LIG1 -0.0493 46 HA 2.5781 0.8607 0.7372 H 1 LIG1 0.0622 47 H 3.1750 1.2144 -2.0810 H 1 LIG1 0.1496 48 H 3.6602 -3.2238 -2.4769 H 1 LIG1 0.1513 49 HA 3.5246 -0.4635 -3.6351 H 1 LIG1 0.0646 50 H 4.5735 -4.7781 -3.3055 H 1 LIG1 0.0485 51 H 3.0800 -5.4276 -2.6633 H 1 LIG1 0.0485 52 H -2.4376 0.7600 0.1149 H 1 LIG1 0.0423 53 H -2.4536 1.3881 1.7484 H 1 LIG1 0.0423 54 H -3.5251 3.3964 1.2993 H 1 LIG1 0.0427 55 H -3.0020 4.6015 0.1735 H 1 LIG1 0.0427 56 H 4.4635 -7.2028 -3.6146 H 1 LIG1 0.0480 57 H 4.6326 -6.3543 -5.1346 H 1 LIG1 0.0480 58 H 0.1328 5.3857 -2.5786 H 1 LIG1 0.2954 59 H 5.4548 -2.8797 -1.4053 H 1 LIG1 0.0622 60 H 5.4653 0.9077 -3.4655 H 1 LIG1 0.0622 61 H -8.2437 3.2056 -2.6517 H 1 LIG1 0.0474 62 H -6.5561 3.1906 -3.2015 H 1 LIG1 0.0474 63 H -7.1371 1.9403 -2.0815 H 1 LIG1 0.0474 64 H 7.8525 1.1903 -2.9305 H 1 LIG1 0.0654 65 H 7.8420 -2.5980 -0.8777 H 1 LIG1 0.0654 66 H 3.3925 -9.0388 -4.1298 H 1 LIG1 0.0462 67 H 1.7170 -8.9822 -4.5714 H 1 LIG1 0.0462 68 H 9.7051 0.2729 -1.8999 H 1 LIG1 0.2921 69 H 3.0495 -10.2624 -6.2561 H 1 LIG1 0.0245 70 H 2.3506 -8.8367 -7.0137 H 1 LIG1 0.0245 71 H 4.0556 -8.8505 -6.5638 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5434 2.3487 -3.2566 N.am 1 LIG1 -0.2490 2 N 4.0147 -5.0450 -4.7241 N.am 1 LIG1 -0.2167 3 C 0.2201 2.2697 -4.4045 C.2 1 LIG1 0.2440 4 CA 0.1586 0.7403 -4.3970 C.3 1 LIG1 0.1284 5 C -0.6359 0.8990 -3.0955 C.3 1 LIG1 0.1042 6 C 4.3937 -5.7906 -5.8110 C.2 1 LIG1 0.3091 7 C 4.1291 -3.6812 -4.7119 C.2 1 LIG1 0.3098 8 C -3.7045 5.0375 1.5656 C.ar 1 LIG1 0.2094 9 CA -1.1544 3.3747 -2.5267 C.2 1 LIG1 0.1228 10 N -3.7757 5.2375 2.8875 N.ar 1 LIG1 -0.2233 11 N -4.5066 5.8819 0.9268 N.ar 1 LIG1 -0.1015 12 C 4.2946 -7.3495 -5.7115 C.2 1 LIG1 0.3022 13 N -5.0846 6.6247 1.9387 N.ar 1 LIG1 -0.0222 14 N -4.6539 6.2459 3.1068 N.ar 1 LIG1 -0.0435 15 N 1.4635 0.1244 -4.1908 N.am 1 LIG1 -0.2999 16 S -2.4126 0.5225 -3.0380 S.3 1 LIG1 -0.1311 17 C -2.2953 3.1077 -1.8292 C.2 1 LIG1 -0.0211 18 N 3.2669 -3.0670 -3.8808 N.am 1 LIG1 -0.2836 19 C 1.6560 -1.1796 -3.9436 C.2 1 LIG1 0.2386 20 N 4.2406 -7.8988 -4.4766 N.am 1 LIG1 -0.2925 21 CA 3.1084 -1.6232 -3.7013 C.3 1 LIG1 0.1261 22 C -0.5089 4.6881 -2.5108 C.2 1 LIG1 0.3514 23 C 3.5397 -5.7428 -3.5031 C.3 1 LIG1 0.0401 24 S -2.6704 3.8059 0.8345 S.3 1 LIG1 -0.0801 25 C -2.9195 1.7069 -1.7534 C.3 1 LIG1 0.0196 26 O 0.7044 3.1204 -5.1196 O.2 1 LIG1 -0.2731 27 C -3.0280 4.0990 -0.9234 C.3 1 LIG1 0.0253 28 O 4.7798 -5.3310 -6.8902 O.2 1 LIG1 -0.2645 29 O 4.8910 -3.0305 -5.4318 O.2 1 LIG1 -0.2522 30 C 4.2642 -7.0757 -3.2697 C.3 1 LIG1 0.0314 31 O 4.2829 -8.0126 -6.7504 O.2 1 LIG1 -0.2649 32 C 3.3864 -1.2597 -2.2758 C.ar 1 LIG1 -0.0181 33 O 0.7312 -1.9924 -3.8914 O.2 1 LIG1 -0.2734 34 O 0.8393 4.5963 -2.3176 O.3 1 LIG1 -0.4763 35 OXT -1.0655 5.7696 -2.6871 O.2 1 LIG1 -0.2437 36 C 2.9401 -2.0463 -1.1833 C.ar 1 LIG1 -0.0529 37 C 4.1153 -0.0851 -1.9732 C.ar 1 LIG1 -0.0529 38 C -3.1017 4.5783 3.9881 C.3 1 LIG1 0.0346 39 C 3.9363 -0.5054 0.4205 C.ar 1 LIG1 0.1169 40 C 4.3899 0.2926 -0.6447 C.ar 1 LIG1 -0.0199 41 C 3.2094 -1.6775 0.1485 C.ar 1 LIG1 -0.0199 42 C 4.1829 -9.3523 -4.2761 C.3 1 LIG1 0.0123 43 H -0.1230 0.5342 -2.2032 H 1 LIG1 0.0644 44 O 4.1974 -0.1463 1.7106 O.3 1 LIG1 -0.5068 45 C 5.5712 -9.9963 -4.4031 C.3 1 LIG1 -0.0493 46 HA -0.4249 0.3008 -5.2073 H 1 LIG1 0.0622 47 H 2.2684 0.7336 -4.2184 H 1 LIG1 0.1496 48 H 2.6331 -3.6490 -3.3537 H 1 LIG1 0.1513 49 HA 3.7607 -1.0684 -4.3785 H 1 LIG1 0.0646 50 H 3.6808 -5.1516 -2.5961 H 1 LIG1 0.0485 51 H 2.4663 -5.9160 -3.5987 H 1 LIG1 0.0485 52 H -4.0060 1.7850 -1.7971 H 1 LIG1 0.0423 53 H -2.6737 1.2754 -0.7830 H 1 LIG1 0.0423 54 H -2.8049 5.1380 -1.1476 H 1 LIG1 0.0427 55 H -4.1005 3.9928 -1.0892 H 1 LIG1 0.0427 56 H 3.8049 -7.5889 -2.4242 H 1 LIG1 0.0480 57 H 5.3047 -6.8940 -2.9961 H 1 LIG1 0.0480 58 H 1.2598 5.4417 -2.3460 H 1 LIG1 0.2954 59 H 2.3716 -2.9469 -1.3636 H 1 LIG1 0.0622 60 H 4.4727 0.5430 -2.7761 H 1 LIG1 0.0622 61 H -3.4098 5.0108 4.9409 H 1 LIG1 0.0474 62 H -3.3484 3.5164 3.9851 H 1 LIG1 0.0474 63 H -2.0232 4.6945 3.8789 H 1 LIG1 0.0474 64 H 4.9491 1.1960 -0.4499 H 1 LIG1 0.0654 65 H 2.8546 -2.2955 0.9603 H 1 LIG1 0.0654 66 H 3.7626 -9.5929 -3.2993 H 1 LIG1 0.0462 67 H 3.5009 -9.8014 -5.0003 H 1 LIG1 0.0462 68 H 4.6939 0.6545 1.7813 H 1 LIG1 0.2921 69 H 5.5147 -11.0721 -4.2365 H 1 LIG1 0.0245 70 H 5.9971 -9.8386 -5.3945 H 1 LIG1 0.0245 71 H 6.2649 -9.5832 -3.6703 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8934 0.9195 -0.4423 N.am 1 LIG1 -0.2490 2 N 3.6126 -5.7709 -4.1653 N.am 1 LIG1 -0.2167 3 C 0.0851 -0.0245 -0.2039 C.2 1 LIG1 0.2440 4 CA -0.5766 -1.0164 -1.1700 C.3 1 LIG1 0.1284 5 C -1.5282 0.1390 -1.5033 C.3 1 LIG1 0.1042 6 C 3.3562 -7.0225 -4.6640 C.2 1 LIG1 0.3091 7 C 2.8191 -4.6982 -4.4706 C.2 1 LIG1 0.3098 8 C -3.7477 6.5971 -0.2139 C.ar 1 LIG1 0.2094 9 CA -1.0812 2.2548 -0.0700 C.2 1 LIG1 0.1228 10 N -4.8714 7.2730 0.0559 N.ar 1 LIG1 -0.2233 11 N -2.7147 7.4289 -0.2874 N.ar 1 LIG1 -0.1015 12 C 4.3564 -8.1765 -4.3206 C.2 1 LIG1 0.3022 13 N -3.2681 8.6718 -0.0446 N.ar 1 LIG1 -0.0222 14 N -4.5502 8.5853 0.1602 N.ar 1 LIG1 -0.0435 15 N 0.2692 -1.3787 -2.3008 N.am 1 LIG1 -0.2999 16 S -1.3620 1.1441 -3.0167 S.3 1 LIG1 -0.1311 17 C -1.5877 3.1357 -0.9801 C.2 1 LIG1 -0.0211 18 N 2.8389 -3.7216 -3.5449 N.am 1 LIG1 -0.2836 19 C 1.2169 -2.3275 -2.2782 C.2 1 LIG1 0.2386 20 N 5.5995 -7.8315 -3.9143 N.am 1 LIG1 -0.2925 21 CA 2.0497 -2.4891 -3.5617 C.3 1 LIG1 0.1261 22 C -0.7604 2.6290 1.3094 C.2 1 LIG1 0.3514 23 C 4.8251 -5.5618 -3.3348 C.3 1 LIG1 0.0401 24 S -3.7095 4.8445 -0.4328 S.3 1 LIG1 -0.0801 25 C -2.0239 2.7196 -2.3925 C.3 1 LIG1 0.0196 26 O 1.0755 -0.0066 0.4952 O.2 1 LIG1 -0.2731 27 C -1.9281 4.6004 -0.6995 C.3 1 LIG1 0.0253 28 O 2.3715 -7.3309 -5.3423 O.2 1 LIG1 -0.2645 29 O 2.0842 -4.6228 -5.4588 O.2 1 LIG1 -0.2522 30 C 6.0044 -6.4333 -3.7883 C.3 1 LIG1 0.0314 31 O 3.9826 -9.3445 -4.4445 O.2 1 LIG1 -0.2649 32 C 2.9668 -1.3054 -3.5772 C.ar 1 LIG1 -0.0181 33 O 1.4326 -3.0324 -1.2909 O.2 1 LIG1 -0.2734 34 O -1.1536 1.6768 2.2056 O.3 1 LIG1 -0.4763 35 OXT -0.1684 3.6444 1.6677 O.2 1 LIG1 -0.2437 36 C 2.6675 -0.1876 -4.3918 C.ar 1 LIG1 -0.0529 37 C 4.1444 -1.2385 -2.7897 C.ar 1 LIG1 -0.0529 38 C -6.2369 6.8197 0.2301 C.3 1 LIG1 0.0346 39 C 4.6621 0.9887 -3.6328 C.ar 1 LIG1 0.1169 40 C 4.9840 -0.1084 -2.8142 C.ar 1 LIG1 -0.0199 41 C 3.5002 0.9472 -4.4230 C.ar 1 LIG1 -0.0199 42 C 6.6214 -8.8390 -3.6031 C.3 1 LIG1 0.0123 43 H -2.5737 -0.0962 -1.2978 H 1 LIG1 0.0644 44 O 5.4696 2.0881 -3.6609 O.3 1 LIG1 -0.5068 45 C 7.2871 -9.3813 -4.8764 C.3 1 LIG1 -0.0493 46 HA -1.0840 -1.8582 -0.6965 H 1 LIG1 0.0622 47 H 0.1564 -0.8344 -3.1442 H 1 LIG1 0.1496 48 H 3.4210 -3.8614 -2.7325 H 1 LIG1 0.1513 49 HA 1.3722 -2.4671 -4.4173 H 1 LIG1 0.0646 50 H 5.1788 -4.5291 -3.3549 H 1 LIG1 0.0485 51 H 4.5762 -5.7861 -2.2960 H 1 LIG1 0.0485 52 H -1.7422 3.4926 -3.1078 H 1 LIG1 0.0423 53 H -3.1120 2.6570 -2.4092 H 1 LIG1 0.0423 54 H -1.3955 5.0167 0.1499 H 1 LIG1 0.0427 55 H -1.6136 5.1994 -1.5547 H 1 LIG1 0.0427 56 H 6.8279 -6.3154 -3.0833 H 1 LIG1 0.0480 57 H 6.3723 -6.0918 -4.7571 H 1 LIG1 0.0480 58 H -0.9094 1.9002 3.0903 H 1 LIG1 0.2954 59 H 1.7784 -0.1963 -5.0053 H 1 LIG1 0.0622 60 H 4.4085 -2.0633 -2.1442 H 1 LIG1 0.0622 61 H -6.8962 7.6619 0.4447 H 1 LIG1 0.0474 62 H -6.5777 6.3264 -0.6803 H 1 LIG1 0.0474 63 H -6.2848 6.1127 1.0586 H 1 LIG1 0.0474 64 H 5.8720 -0.0884 -2.1996 H 1 LIG1 0.0654 65 H 3.2439 1.7856 -5.0541 H 1 LIG1 0.0654 66 H 7.3862 -8.4256 -2.9452 H 1 LIG1 0.0462 67 H 6.1747 -9.6617 -3.0421 H 1 LIG1 0.0462 68 H 6.2190 2.0142 -3.0903 H 1 LIG1 0.2921 69 H 8.0530 -10.1163 -4.6287 H 1 LIG1 0.0245 70 H 6.5634 -9.8678 -5.5310 H 1 LIG1 0.0245 71 H 7.7657 -8.5809 -5.4414 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3510 1.0426 -0.0984 N.am 1 LIG1 -0.2490 2 N 5.9297 -4.4427 -3.2078 N.am 1 LIG1 -0.2167 3 C -0.1502 -0.2212 -0.6160 C.2 1 LIG1 0.2440 4 CA 1.2579 -0.2918 -0.0104 C.3 1 LIG1 0.1284 5 C 1.0216 1.1697 0.3890 C.3 1 LIG1 0.1042 6 C 7.1475 -4.8376 -3.6998 C.2 1 LIG1 0.3091 7 C 5.6728 -3.1374 -2.8859 C.2 1 LIG1 0.3098 8 C -3.2654 6.6234 0.7970 C.ar 1 LIG1 0.2094 9 CA -1.3551 2.0083 -0.2262 C.2 1 LIG1 0.1228 10 N -3.7358 7.5086 1.6845 N.ar 1 LIG1 -0.2233 11 N -3.7506 6.8797 -0.4126 N.ar 1 LIG1 -0.1015 12 C 7.3781 -6.3617 -3.9721 C.2 1 LIG1 0.3022 13 N -4.5577 7.9852 -0.2221 N.ar 1 LIG1 -0.0222 14 N -4.5527 8.3637 1.0230 N.ar 1 LIG1 -0.0435 15 N 2.3130 -0.4286 -1.0071 N.am 1 LIG1 -0.2999 16 S 1.7408 2.5698 -0.5332 S.3 1 LIG1 -0.1311 17 C -1.0067 3.3240 -0.3185 C.2 1 LIG1 -0.0211 18 N 4.3696 -2.8062 -2.9402 N.am 1 LIG1 -0.2836 19 C 2.7110 -1.5888 -1.5492 C.2 1 LIG1 0.2386 20 N 6.5605 -7.2424 -3.3512 N.am 1 LIG1 -0.2925 21 CA 3.7908 -1.4957 -2.6412 C.3 1 LIG1 0.1261 22 C -2.7465 1.5508 -0.2090 C.2 1 LIG1 0.3514 23 C 4.8912 -5.4711 -2.9476 C.3 1 LIG1 0.0401 24 S -2.1551 5.3211 1.2351 S.3 1 LIG1 -0.0801 25 C 0.4467 3.8117 -0.2290 C.3 1 LIG1 0.0196 26 O -0.8497 -0.9380 -1.2993 O.2 1 LIG1 -0.2731 27 C -1.9867 4.4971 -0.3763 C.3 1 LIG1 0.0253 28 O 8.0807 -4.0803 -3.9832 O.2 1 LIG1 -0.2645 29 O 6.5333 -2.2915 -2.6283 O.2 1 LIG1 -0.2522 30 C 5.4891 -6.7988 -2.4624 C.3 1 LIG1 0.0314 31 O 8.2947 -6.6998 -4.7235 O.2 1 LIG1 -0.2649 32 C 3.0744 -0.9728 -3.8477 C.ar 1 LIG1 -0.0181 33 O 2.2437 -2.6783 -1.2127 O.2 1 LIG1 -0.2734 34 O -2.9524 0.5641 0.7120 O.3 1 LIG1 -0.4763 35 OXT -3.6490 1.9421 -0.9455 O.2 1 LIG1 -0.2437 36 C 2.2713 -1.7955 -4.6779 C.ar 1 LIG1 -0.0529 37 C 3.1739 0.3959 -4.1931 C.ar 1 LIG1 -0.0529 38 C -3.5020 7.6460 3.1081 C.3 1 LIG1 0.0346 39 C 1.7154 0.0884 -6.1209 C.ar 1 LIG1 0.1169 40 C 2.5054 0.9258 -5.3133 C.ar 1 LIG1 -0.0199 41 C 1.5992 -1.2755 -5.8007 C.ar 1 LIG1 -0.0199 42 C 6.7186 -8.6933 -3.5118 C.3 1 LIG1 0.0123 43 H 1.0822 1.3330 1.4662 H 1 LIG1 0.0644 44 O 1.0638 0.5938 -7.2078 O.3 1 LIG1 -0.5068 45 C 7.8401 -9.2423 -2.6178 C.3 1 LIG1 -0.0493 46 HA 1.3606 -0.9534 0.8512 H 1 LIG1 0.0622 47 H 2.7365 0.4260 -1.3395 H 1 LIG1 0.1496 48 H 3.7122 -3.5367 -3.1695 H 1 LIG1 0.1513 49 HA 4.5578 -0.7934 -2.3091 H 1 LIG1 0.0646 50 H 4.1696 -5.1620 -2.1887 H 1 LIG1 0.0485 51 H 4.3261 -5.6331 -3.8673 H 1 LIG1 0.0485 52 H 0.6067 4.2271 0.7660 H 1 LIG1 0.0423 53 H 0.6072 4.6237 -0.9384 H 1 LIG1 0.0423 54 H -1.6198 5.2195 -1.1060 H 1 LIG1 0.0427 55 H -2.9775 4.2210 -0.7236 H 1 LIG1 0.0427 56 H 4.6950 -7.5424 -2.3880 H 1 LIG1 0.0480 57 H 5.9001 -6.6804 -1.4586 H 1 LIG1 0.0480 58 H -3.8399 0.2411 0.6933 H 1 LIG1 0.2954 59 H 2.1563 -2.8446 -4.4485 H 1 LIG1 0.0622 60 H 3.7735 1.0577 -3.5852 H 1 LIG1 0.0622 61 H -4.0569 8.4957 3.5077 H 1 LIG1 0.0474 62 H -3.8246 6.7396 3.6209 H 1 LIG1 0.0474 63 H -2.4383 7.8002 3.2911 H 1 LIG1 0.0474 64 H 2.6024 1.9759 -5.5470 H 1 LIG1 0.0654 65 H 0.9921 -1.9258 -6.4133 H 1 LIG1 0.0654 66 H 5.7881 -9.2129 -3.2816 H 1 LIG1 0.0462 67 H 6.9296 -8.9319 -4.5557 H 1 LIG1 0.0462 68 H 1.2081 1.5193 -7.3313 H 1 LIG1 0.2921 69 H 7.9350 -10.3217 -2.7363 H 1 LIG1 0.0245 70 H 8.8044 -8.7979 -2.8660 H 1 LIG1 0.0245 71 H 7.6385 -9.0405 -1.5654 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.0894 1.7824 0.6951 N.am 1 LIG1 -0.2490 2 N 5.0899 -4.9971 -3.2917 N.am 1 LIG1 -0.2167 3 C 2.4204 1.5575 0.9862 C.2 1 LIG1 0.2440 4 CA 2.3010 0.0779 0.6131 C.3 1 LIG1 0.1284 5 C 0.8478 0.4097 0.2554 C.3 1 LIG1 0.1042 6 C 6.0713 -5.6839 -3.9597 C.2 1 LIG1 0.3091 7 C 5.2401 -3.6812 -2.9465 C.2 1 LIG1 0.3098 8 C -4.3615 5.0043 0.0765 C.ar 1 LIG1 0.2094 9 CA 0.1940 2.8463 0.8528 C.2 1 LIG1 0.1228 10 N -5.2859 5.4934 -0.7595 N.ar 1 LIG1 -0.2233 11 N -4.4934 5.5490 1.2808 N.ar 1 LIG1 -0.1015 12 C 5.8444 -7.2050 -4.2509 C.2 1 LIG1 0.3022 13 N -5.5630 6.4131 1.1418 N.ar 1 LIG1 -0.0222 14 N -6.0384 6.3842 -0.0692 N.ar 1 LIG1 -0.0435 15 N 3.1026 -0.2765 -0.5516 N.am 1 LIG1 -0.2999 16 S -0.5246 -0.2006 1.2780 S.3 1 LIG1 -0.1311 17 C -1.1308 2.5804 1.0366 C.2 1 LIG1 -0.0211 18 N 4.0787 -3.0157 -2.8074 N.am 1 LIG1 -0.2836 19 C 3.0252 -1.4495 -1.1971 C.2 1 LIG1 0.2386 20 N 4.9240 -7.8578 -3.5051 N.am 1 LIG1 -0.2925 21 CA 3.9201 -1.6085 -2.4378 C.3 1 LIG1 0.1261 22 C 0.7210 4.2091 0.7679 C.2 1 LIG1 0.3514 23 C 3.8664 -5.7224 -2.8663 C.3 1 LIG1 0.0401 24 S -3.1627 3.8027 -0.4131 S.3 1 LIG1 -0.0801 25 C -1.7073 1.1575 1.0187 C.3 1 LIG1 0.0196 26 O 3.2963 2.2850 1.4023 O.2 1 LIG1 -0.2731 27 C -2.2358 3.6330 1.1413 C.3 1 LIG1 0.0253 28 O 7.1193 -5.1913 -4.3884 O.2 1 LIG1 -0.2645 29 O 6.3229 -3.1015 -2.8293 O.2 1 LIG1 -0.2522 30 C 4.1554 -7.1758 -2.4664 C.3 1 LIG1 0.0314 31 O 6.5148 -7.7489 -5.1306 O.2 1 LIG1 -0.2649 32 C 3.1974 -0.8788 -3.5272 C.ar 1 LIG1 -0.0181 33 O 2.2728 -2.3584 -0.8413 O.2 1 LIG1 -0.2734 34 O 1.5868 4.3614 -0.2765 O.3 1 LIG1 -0.4763 35 OXT 0.4751 5.1294 1.5444 O.2 1 LIG1 -0.2437 36 C 3.6059 0.4239 -3.8989 C.ar 1 LIG1 -0.0529 37 C 2.0912 -1.4347 -4.2192 C.ar 1 LIG1 -0.0529 38 C -5.5483 5.2152 -2.1574 C.3 1 LIG1 0.0346 39 C 1.8512 0.5702 -5.5836 C.ar 1 LIG1 0.1169 40 C 1.4239 -0.7232 -5.2347 C.ar 1 LIG1 -0.0199 41 C 2.9453 1.1438 -4.9128 C.ar 1 LIG1 -0.0199 42 C 4.6627 -9.2925 -3.6766 C.3 1 LIG1 0.0123 43 H 0.6142 0.3363 -0.8088 H 1 LIG1 0.0644 44 O 1.2093 1.2668 -6.5656 O.3 1 LIG1 -0.5068 45 C 5.7174 -10.1489 -2.9605 C.3 1 LIG1 -0.0493 46 HA 2.3914 -0.6151 1.4509 H 1 LIG1 0.0622 47 H 3.7412 0.4240 -0.9000 H 1 LIG1 0.1496 48 H 3.2244 -3.5390 -2.9283 H 1 LIG1 0.1513 49 HA 4.8866 -1.1443 -2.2323 H 1 LIG1 0.0646 50 H 3.3756 -5.2579 -2.0086 H 1 LIG1 0.0485 51 H 3.1473 -5.6996 -3.6871 H 1 LIG1 0.0485 52 H -2.1952 0.9986 0.0569 H 1 LIG1 0.0423 53 H -2.4794 1.0633 1.7826 H 1 LIG1 0.0423 54 H -2.9238 3.3356 1.9332 H 1 LIG1 0.0427 55 H -1.8734 4.6151 1.4305 H 1 LIG1 0.0427 56 H 3.2126 -7.6851 -2.2641 H 1 LIG1 0.0480 57 H 4.7292 -7.2025 -1.5387 H 1 LIG1 0.0480 58 H 1.9551 5.2307 -0.3081 H 1 LIG1 0.2954 59 H 4.4439 0.8848 -3.3966 H 1 LIG1 0.0622 60 H 1.7372 -2.4227 -3.9639 H 1 LIG1 0.0622 61 H -6.3920 5.8073 -2.5145 H 1 LIG1 0.0474 62 H -4.6673 5.4604 -2.7509 H 1 LIG1 0.0474 63 H -5.7801 4.1573 -2.2827 H 1 LIG1 0.0474 64 H 0.5831 -1.1749 -5.7405 H 1 LIG1 0.0654 65 H 3.2806 2.1369 -5.1737 H 1 LIG1 0.0654 66 H 3.6725 -9.5541 -3.3027 H 1 LIG1 0.0462 67 H 4.6438 -9.5435 -4.7386 H 1 LIG1 0.0462 68 H 0.4916 0.7895 -6.9526 H 1 LIG1 0.2921 69 H 5.5015 -11.2103 -3.0836 H 1 LIG1 0.0245 70 H 6.7170 -9.9682 -3.3569 H 1 LIG1 0.0245 71 H 5.7369 -9.9362 -1.8913 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFOPERAZONE 71 75 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8454 0.7851 -0.4762 N.am 1 LIG1 -0.2490 2 N 5.8870 -4.5360 -2.7006 N.am 1 LIG1 -0.2167 3 C -0.6090 -0.3707 -1.1931 C.2 1 LIG1 0.2440 4 CA 0.5083 -0.7926 -0.2301 C.3 1 LIG1 0.1284 5 C 0.2156 0.5235 0.4948 C.3 1 LIG1 0.1042 6 C 7.1928 -4.9234 -2.8612 C.2 1 LIG1 0.3091 7 C 5.5580 -3.3121 -2.1834 C.2 1 LIG1 0.3098 8 C -3.6132 6.2881 1.1082 C.ar 1 LIG1 0.2094 9 CA -1.8049 1.8030 -0.5074 C.2 1 LIG1 0.1228 10 N -3.4782 7.6139 1.2368 N.ar 1 LIG1 -0.2233 11 N -4.8974 5.9499 1.1346 N.ar 1 LIG1 -0.1015 12 C 7.4774 -6.3679 -3.3929 C.2 1 LIG1 0.3022 13 N -5.5576 7.1542 1.2878 N.ar 1 LIG1 -0.0222 14 N -4.7189 8.1473 1.3493 N.ar 1 LIG1 -0.0435 15 N 1.8318 -0.7957 -0.8429 N.am 1 LIG1 -0.2999 16 S -0.5963 0.5309 2.1210 S.3 1 LIG1 -0.1311 17 C -2.1469 2.4310 0.6536 C.2 1 LIG1 -0.0211 18 N 4.3496 -2.8618 -2.5682 N.am 1 LIG1 -0.2836 19 C 2.3461 -1.8258 -1.5315 C.2 1 LIG1 0.2386 20 N 6.4890 -7.2847 -3.2830 N.am 1 LIG1 -0.2925 21 CA 3.7252 -1.5984 -2.1739 C.3 1 LIG1 0.1261 22 C -2.3669 2.1794 -1.8056 C.2 1 LIG1 0.3514 23 C 4.8056 -5.4995 -3.0261 C.3 1 LIG1 0.0401 24 S -2.2368 5.1946 0.9336 S.3 1 LIG1 -0.0801 25 C -1.4807 2.1169 2.0009 C.3 1 LIG1 0.0196 26 O -1.1345 -0.8352 -2.1819 O.2 1 LIG1 -0.2731 27 C -3.1136 3.6111 0.7668 C.3 1 LIG1 0.0253 28 O 8.1783 -4.2094 -2.6522 O.2 1 LIG1 -0.2645 29 O 6.2990 -2.6212 -1.4792 O.2 1 LIG1 -0.2522 30 C 5.1927 -6.9483 -2.6989 C.3 1 LIG1 0.0314 31 O 8.5842 -6.6173 -3.8744 O.2 1 LIG1 -0.2649 32 C 3.4495 -0.7728 -3.3920 C.ar 1 LIG1 -0.0181 33 O 1.7566 -2.8995 -1.6668 O.2 1 LIG1 -0.2734 34 O -1.4078 2.2762 -2.7724 O.3 1 LIG1 -0.4763 35 OXT -3.5572 2.3563 -2.0550 O.2 1 LIG1 -0.2437 36 C 2.9260 -1.3253 -4.5887 C.ar 1 LIG1 -0.0529 37 C 3.7020 0.6194 -3.3773 C.ar 1 LIG1 -0.0529 38 C -2.2967 8.4526 1.2668 C.3 1 LIG1 0.0346 39 C 2.9250 0.8564 -5.6749 C.ar 1 LIG1 0.1169 40 C 3.4451 1.4289 -4.5005 C.ar 1 LIG1 -0.0199 41 C 2.6655 -0.5246 -5.7172 C.ar 1 LIG1 -0.0199 42 C 6.6695 -8.6755 -3.7179 C.3 1 LIG1 0.0123 43 H 1.0260 1.2539 0.4519 H 1 LIG1 0.0644 44 O 2.6720 1.6338 -6.7671 O.3 1 LIG1 -0.5068 45 C 7.4301 -9.5016 -2.6703 C.3 1 LIG1 -0.0493 46 HA 0.2890 -1.6700 0.3802 H 1 LIG1 0.0622 47 H 2.3725 0.0543 -0.7797 H 1 LIG1 0.1496 48 H 3.7929 -3.4645 -3.1557 H 1 LIG1 0.1513 49 HA 4.3525 -1.0528 -1.4663 H 1 LIG1 0.0646 50 H 3.8803 -5.2969 -2.4829 H 1 LIG1 0.0485 51 H 4.5696 -5.4095 -4.0880 H 1 LIG1 0.0485 52 H -2.2293 2.1296 2.7933 H 1 LIG1 0.0423 53 H -0.7717 2.9139 2.2253 H 1 LIG1 0.0423 54 H -3.8025 3.6891 -0.0690 H 1 LIG1 0.0427 55 H -3.7428 3.4606 1.6446 H 1 LIG1 0.0427 56 H 4.4069 -7.6166 -3.0524 H 1 LIG1 0.0480 57 H 5.2551 -7.0848 -1.6182 H 1 LIG1 0.0480 58 H -1.7757 2.4762 -3.6191 H 1 LIG1 0.2954 59 H 2.7084 -2.3818 -4.6444 H 1 LIG1 0.0622 60 H 4.1005 1.0803 -2.4853 H 1 LIG1 0.0622 61 H -2.5733 9.5009 1.3868 H 1 LIG1 0.0474 62 H -1.6592 8.1570 2.1003 H 1 LIG1 0.0474 63 H -1.7425 8.3372 0.3350 H 1 LIG1 0.0474 64 H 3.6490 2.4886 -4.4544 H 1 LIG1 0.0654 65 H 2.2635 -0.9731 -6.6139 H 1 LIG1 0.0654 66 H 5.7072 -9.1472 -3.9187 H 1 LIG1 0.0462 67 H 7.2057 -8.7022 -4.6682 H 1 LIG1 0.0462 68 H 2.8857 2.5445 -6.6337 H 1 LIG1 0.2921 69 H 7.5423 -10.5345 -3.0000 H 1 LIG1 0.0245 70 H 8.4291 -9.1023 -2.4931 H 1 LIG1 0.0245 71 H 6.8995 -9.5132 -1.7177 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 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18 N 4.0867 -3.2195 -2.6464 N.am 1 LIG1 -0.2836 19 C 2.5927 -1.8912 -1.1746 C.2 1 LIG1 0.2386 20 N 4.9200 -7.8886 -4.1133 N.am 1 LIG1 -0.2925 21 CA 3.8654 -1.9069 -2.0385 C.3 1 LIG1 0.1261 22 C -0.4713 3.0643 2.1570 C.2 1 LIG1 0.3514 23 C 3.7952 -5.8118 -3.4003 C.3 1 LIG1 0.0401 24 S -3.4300 4.0101 -0.4884 S.3 1 LIG1 -0.0801 25 C -0.8104 2.2920 -1.6633 C.3 1 LIG1 0.0196 26 O 2.1747 1.0625 2.1971 O.2 1 LIG1 -0.2731 27 C -1.6402 4.3043 -0.3697 C.3 1 LIG1 0.0253 28 O 7.3979 -5.3887 -3.5480 O.2 1 LIG1 -0.2645 29 O 6.1820 -3.5724 -1.9189 O.2 1 LIG1 -0.2522 30 C 3.8577 -7.3402 -3.2734 C.3 1 LIG1 0.0314 31 O 6.9940 -7.6512 -5.0227 O.2 1 LIG1 -0.2649 32 C 3.6089 -0.8920 -3.1091 C.ar 1 LIG1 -0.0181 33 O 1.7416 -2.7755 -1.2874 O.2 1 LIG1 -0.2734 34 O -0.7781 2.1565 3.1297 O.3 1 LIG1 -0.4763 35 OXT -0.2882 4.2508 2.4193 O.2 1 LIG1 -0.2437 36 C 4.1782 0.3998 -3.0121 C.ar 1 LIG1 -0.0529 37 C 2.7904 -1.1580 -4.2364 C.ar 1 LIG1 -0.0529 38 C -6.4888 5.1608 -0.7072 C.3 1 LIG1 0.0346 39 C 3.1221 1.0987 -5.0940 C.ar 1 LIG1 0.1169 40 C 2.5468 -0.1783 -5.2179 C.ar 1 LIG1 -0.0199 41 C 3.9407 1.3864 -3.9881 C.ar 1 LIG1 -0.0199 42 C 4.6776 -9.2168 -4.6905 C.3 1 LIG1 0.0123 43 H -0.7940 -0.3938 -0.1788 H 1 LIG1 0.0644 44 O 2.8879 2.0548 -6.0388 O.3 1 LIG1 -0.5068 45 C 5.3645 -10.3218 -3.8747 C.3 1 LIG1 -0.0493 46 HA 0.9334 -1.5014 1.0487 H 1 LIG1 0.0622 47 H 3.1963 -0.1696 -0.2904 H 1 LIG1 0.1496 48 H 3.3121 -3.5993 -3.1700 H 1 LIG1 0.1513 49 HA 4.7125 -1.6122 -1.4160 H 1 LIG1 0.0646 50 H 3.0477 -5.4726 -2.6803 H 1 LIG1 0.0485 51 H 3.4232 -5.5367 -4.3889 H 1 LIG1 0.0485 52 H -0.5970 3.0182 -2.4478 H 1 LIG1 0.0423 53 H -1.8022 1.8890 -1.8686 H 1 LIG1 0.0423 54 H -1.4584 4.9693 0.4689 H 1 LIG1 0.0427 55 H -1.3144 4.8596 -1.2497 H 1 LIG1 0.0427 56 H 2.8848 -7.7602 -3.5305 H 1 LIG1 0.0480 57 H 4.0554 -7.6227 -2.2383 H 1 LIG1 0.0480 58 H -0.8206 2.5544 3.9854 H 1 LIG1 0.2954 59 H 4.8066 0.6446 -2.1684 H 1 LIG1 0.0622 60 H 2.3258 -2.1266 -4.3483 H 1 LIG1 0.0622 61 H -7.3873 5.7738 -0.7887 H 1 LIG1 0.0474 62 H -6.4510 4.4739 -1.5529 H 1 LIG1 0.0474 63 H -6.5352 4.5859 0.2179 H 1 LIG1 0.0474 64 H 1.9136 -0.4118 -6.0613 H 1 LIG1 0.0654 65 H 4.3866 2.3648 -3.8841 H 1 LIG1 0.0654 66 H 3.6091 -9.4249 -4.7502 H 1 LIG1 0.0462 67 H 5.0333 -9.2454 -5.7220 H 1 LIG1 0.0462 68 H 2.3242 1.7580 -6.7365 H 1 LIG1 0.2921 69 H 5.1628 -11.3024 -4.3061 H 1 LIG1 0.0245 70 H 6.4464 -10.1889 -3.8510 H 1 LIG1 0.0245 71 H 5.0049 -10.3319 -2.8453 H 1 LIG1 0.0245 @BOND 1 1 3 am 2 1 5 1 3 1 9 1 4 2 7 am 5 2 6 am 6 2 23 1 7 3 26 2 8 3 4 1 9 4 5 1 10 4 15 1 11 4 46 1 12 5 16 1 13 5 43 1 14 6 12 1 15 6 28 2 16 7 18 am 17 7 29 2 18 8 24 1 19 8 10 ar 20 8 11 ar 21 9 17 2 22 9 22 1 23 10 14 ar 24 10 38 1 25 11 13 ar 26 12 31 2 27 12 20 am 28 13 14 ar 29 15 19 am 30 15 47 1 31 16 25 1 32 17 25 1 33 17 27 1 34 18 21 1 35 18 48 1 36 19 21 1 37 19 33 2 38 20 30 1 39 20 42 1 40 21 32 1 41 21 49 1 42 22 34 1 43 22 35 2 44 23 30 1 45 23 50 1 46 23 51 1 47 24 27 1 48 25 52 1 49 25 53 1 50 27 54 1 51 27 55 1 52 30 56 1 53 30 57 1 54 32 36 ar 55 32 37 ar 56 34 58 1 57 36 41 ar 58 36 59 1 59 37 40 ar 60 37 60 1 61 38 61 1 62 38 62 1 63 38 63 1 64 39 40 ar 65 39 44 1 66 39 41 ar 67 40 64 1 68 41 65 1 69 42 45 1 70 42 66 1 71 42 67 1 72 44 68 1 73 45 69 1 74 45 70 1 75 45 71 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3008 1.1622 -1.0013 N.am 1 LIG1 -0.2489 2 C 0.2387 -0.1460 -1.4403 C.2 1 LIG1 0.2440 3 C 1.7361 -0.1588 -1.7526 C.3 1 LIG1 0.1286 4 C 1.6871 1.3423 -1.4329 C.3 1 LIG1 0.1042 5 C -0.6471 2.1100 -0.5978 C.2 1 LIG1 0.1255 6 C -1.7941 1.6425 0.2278 C.2 1 LIG1 0.3567 7 N 2.0154 -0.4483 -3.1531 N.am 1 LIG1 -0.2963 8 C 3.2438 -0.5105 -3.6886 C.2 1 LIG1 0.2699 9 C 3.2647 -0.7775 -5.1944 C.2 1 LIG1 0.2059 10 S 1.6327 2.6355 -2.7201 S.3 1 LIG1 -0.1310 11 C -0.4941 3.4086 -0.9828 C.2 1 LIG1 0.0057 12 C 4.4163 -0.1866 -5.8766 C.ar 1 LIG1 0.1612 13 O -1.4054 0.6700 1.1126 O.3 1 LIG1 -0.4206 14 C -1.2970 6.7441 0.3926 C.2 1 LIG1 0.3980 15 C 0.6986 3.9039 -1.8117 C.3 1 LIG1 0.0220 16 N 2.4366 -1.4645 -5.8870 N.2 1 LIG1 -0.0763 17 O -0.6835 -0.9269 -1.5368 O.2 1 LIG1 -0.2731 18 O -3.1664 0.8785 2.6919 O.3 1 LIG1 -0.4251 19 C -2.3763 0.0226 1.9085 C.3 1 LIG1 0.2467 20 C -2.5290 1.5408 3.6893 C.2 1 LIG1 0.3068 21 O 4.8295 1.0395 -5.4306 O.2 1 LIG1 -0.4611 22 O -2.9453 2.0636 0.0985 O.2 1 LIG1 -0.2434 23 C -1.4092 4.5582 -0.5591 C.3 1 LIG1 0.1182 24 O 4.2745 -0.3393 -3.0352 O.2 1 LIG1 -0.2683 25 C 5.1802 -0.5637 -6.9493 C.ar 1 LIG1 -0.0141 26 O -0.6661 5.6253 0.0112 O.3 1 LIG1 -0.4460 27 O -2.5056 6.9505 0.2948 O.2 1 LIG1 -0.2267 28 C 5.8784 1.4161 -6.2107 C.ar 1 LIG1 0.0926 29 C 6.1356 0.4689 -7.1591 C.ar 1 LIG1 -0.0232 30 O -1.3383 1.4508 3.9929 O.2 1 LIG1 -0.2511 31 N -0.3683 7.6194 0.9098 N.am 1 LIG1 -0.2950 32 O 1.4174 -2.0961 -5.1590 O.2 1 LIG1 -0.3964 33 C -3.4682 2.4655 4.4516 C.3 1 LIG1 0.0333 34 C -3.3139 -0.8440 1.0421 C.3 1 LIG1 0.0100 35 C 0.5960 -2.7929 -6.0776 C.3 1 LIG1 0.1072 36 H 2.3582 1.6245 -0.6203 H 1 LIG1 0.0644 37 H 2.3422 -0.7268 -1.0449 H 1 LIG1 0.0622 38 H 1.2269 -0.6261 -3.7605 H 1 LIG1 0.1499 39 H 1.3921 4.4157 -1.1440 H 1 LIG1 0.0424 40 H 0.3539 4.6415 -2.5370 H 1 LIG1 0.0424 41 H -1.8222 -0.6348 2.5811 H 1 LIG1 0.1204 42 H -1.9376 4.9183 -1.4429 H 1 LIG1 0.0747 43 H -2.1612 4.2561 0.1655 H 1 LIG1 0.0747 44 H 5.0649 -1.4769 -7.5146 H 1 LIG1 0.0656 45 H 6.3175 2.3717 -5.9644 H 1 LIG1 0.1029 46 H 6.9081 0.5156 -7.9124 H 1 LIG1 0.0649 47 H -0.6911 8.5156 1.2436 H 1 LIG1 0.1482 48 H 0.5987 7.3316 0.9369 H 1 LIG1 0.1482 49 H -2.9338 2.9812 5.2497 H 1 LIG1 0.0342 50 H -3.8902 3.2125 3.7791 H 1 LIG1 0.0342 51 H -4.2847 1.8950 4.8941 H 1 LIG1 0.0342 52 H -3.9558 -0.2356 0.4062 H 1 LIG1 0.0301 53 H -2.7244 -1.5146 0.4164 H 1 LIG1 0.0301 54 H -3.9509 -1.4469 1.6896 H 1 LIG1 0.0301 55 H -0.2079 -3.2948 -5.5391 H 1 LIG1 0.0687 56 H 0.1414 -2.1122 -6.7993 H 1 LIG1 0.0687 57 H 1.1618 -3.5528 -6.6190 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7250 1.6840 -2.1565 N.am 1 LIG1 -0.2489 2 C -0.9904 0.4657 -2.7503 C.2 1 LIG1 0.2440 3 C -0.0388 0.7699 -3.9093 C.3 1 LIG1 0.1286 4 C 0.2521 2.0799 -3.1698 C.3 1 LIG1 0.1042 5 C -1.2444 2.4098 -1.0782 C.2 1 LIG1 0.1255 6 C -1.8183 1.6568 0.0673 C.2 1 LIG1 0.3567 7 N 1.1095 -0.1262 -3.9462 N.am 1 LIG1 -0.2963 8 C 2.1579 0.0088 -4.7721 C.2 1 LIG1 0.2699 9 C 3.2452 -1.0561 -4.6031 C.2 1 LIG1 0.2059 10 S -0.3341 3.6697 -3.8283 S.3 1 LIG1 -0.1310 11 C -1.2037 3.7710 -1.1131 C.2 1 LIG1 0.0057 12 C 4.5770 -0.5980 -4.9997 C.ar 1 LIG1 0.1612 13 O -1.0280 0.5885 0.4013 O.3 1 LIG1 -0.4206 14 C -0.7847 6.3210 1.5209 C.2 1 LIG1 0.3980 15 C -0.5689 4.5646 -2.2618 C.3 1 LIG1 0.0220 16 N 3.1183 -2.2661 -4.2056 N.2 1 LIG1 -0.0763 17 O -1.7275 -0.4460 -2.4420 O.2 1 LIG1 -0.2731 18 O -1.7056 0.3362 2.6633 O.3 1 LIG1 -0.4251 19 C -1.4375 -0.2850 1.4330 C.3 1 LIG1 0.2467 20 C -0.6452 0.8927 3.3007 C.2 1 LIG1 0.3068 21 O 4.9025 0.6913 -4.6763 O.2 1 LIG1 -0.4611 22 O -2.8790 1.9585 0.6176 O.2 1 LIG1 -0.2434 23 C -1.6632 4.6877 0.0196 C.3 1 LIG1 0.1182 24 O 2.2553 0.9252 -5.5900 O.2 1 LIG1 -0.2683 25 C 5.6510 -1.2048 -5.5956 C.ar 1 LIG1 -0.0141 26 O -0.5783 5.4527 0.5217 O.3 1 LIG1 -0.4460 27 O -1.8649 6.5345 2.0691 O.2 1 LIG1 -0.2267 28 C 6.1775 0.9004 -5.1020 C.ar 1 LIG1 0.0926 29 C 6.6846 -0.2308 -5.6731 C.ar 1 LIG1 -0.0232 30 O 0.5286 0.8859 2.9262 O.2 1 LIG1 -0.2511 31 N 0.4109 6.9308 1.8289 N.am 1 LIG1 -0.2950 32 O 1.8063 -2.6855 -3.9409 O.2 1 LIG1 -0.3964 33 C -1.0530 1.5731 4.6002 C.3 1 LIG1 0.0333 34 C -2.6859 -1.0890 1.0144 C.3 1 LIG1 0.0100 35 C 1.8599 -4.0334 -3.5117 C.3 1 LIG1 0.1072 36 H 1.2676 2.1623 -2.7770 H 1 LIG1 0.0644 37 H -0.5259 0.9188 -4.8742 H 1 LIG1 0.0622 38 H 1.0987 -0.9268 -3.3283 H 1 LIG1 0.1499 39 H 0.4054 4.9249 -1.9309 H 1 LIG1 0.0424 40 H -1.1762 5.4451 -2.4731 H 1 LIG1 0.0424 41 H -0.6109 -0.9824 1.5808 H 1 LIG1 0.1204 42 H -2.4296 5.3591 -0.3700 H 1 LIG1 0.0747 43 H -2.1113 4.1489 0.8504 H 1 LIG1 0.0747 44 H 5.6863 -2.2290 -5.9369 H 1 LIG1 0.0656 45 H 6.5687 1.8906 -4.9203 H 1 LIG1 0.1029 46 H 7.6752 -0.3455 -6.0878 H 1 LIG1 0.0649 47 H 0.4199 7.6171 2.5689 H 1 LIG1 0.1482 48 H 1.2323 6.6672 1.3051 H 1 LIG1 0.1482 49 H -0.1807 1.9875 5.1059 H 1 LIG1 0.0342 50 H -1.7529 2.3839 4.3977 H 1 LIG1 0.0342 51 H -1.5331 0.8578 5.2681 H 1 LIG1 0.0342 52 H -2.8905 -1.8556 1.7620 H 1 LIG1 0.0301 53 H -3.5672 -0.4544 0.9294 H 1 LIG1 0.0301 54 H -2.5062 -1.5795 0.0575 H 1 LIG1 0.0301 55 H 0.8517 -4.3877 -3.2974 H 1 LIG1 0.0687 56 H 2.2848 -4.6788 -4.2823 H 1 LIG1 0.0687 57 H 2.4518 -4.1369 -2.6008 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9464 1.9962 -0.4277 N.am 1 LIG1 -0.2489 2 C 1.4584 0.7484 -0.1361 C.2 1 LIG1 0.2440 3 C 2.6296 0.9532 -1.0982 C.3 1 LIG1 0.1286 4 C 2.0114 2.3289 -1.3713 C.3 1 LIG1 0.1042 5 C -0.0856 2.7893 0.0795 C.2 1 LIG1 0.1255 6 C -1.3181 2.1115 0.5538 C.2 1 LIG1 0.3567 7 N 2.5640 0.0666 -2.2520 N.am 1 LIG1 -0.2963 8 C 3.4162 0.0861 -3.2869 C.2 1 LIG1 0.2699 9 C 3.1159 -0.9415 -4.3842 C.2 1 LIG1 0.2059 10 S 2.7897 3.8394 -0.7193 S.3 1 LIG1 -0.1310 11 C 0.0699 4.1409 0.1120 C.2 1 LIG1 0.0057 12 C 3.6654 -0.5754 -5.6896 C.ar 1 LIG1 0.1612 13 O -1.7177 1.1448 -0.3319 O.3 1 LIG1 -0.4206 14 C -2.2981 6.9485 -0.2358 C.2 1 LIG1 0.3980 15 C 1.3053 4.8588 -0.4465 C.3 1 LIG1 0.0220 16 N 2.4955 -2.0575 -4.2876 N.2 1 LIG1 -0.0763 17 O 1.0934 -0.1216 0.6247 O.2 1 LIG1 -0.2731 18 O -2.9435 -0.2775 1.1023 O.3 1 LIG1 -0.4251 19 C -2.9204 0.4415 -0.1012 C.3 1 LIG1 0.2467 20 C -2.1587 -1.3825 1.1519 C.2 1 LIG1 0.3068 21 O 3.5641 0.7413 -6.0479 O.2 1 LIG1 -0.4611 22 O -1.8616 2.3655 1.6303 O.2 1 LIG1 -0.2434 23 C -0.9951 5.1270 0.5870 C.3 1 LIG1 0.1182 24 O 4.3581 0.8769 -3.3635 O.2 1 LIG1 -0.2683 25 C 4.2311 -1.2862 -6.7148 C.ar 1 LIG1 -0.0141 26 O -1.4011 5.9815 -0.4710 O.3 1 LIG1 -0.4460 27 O -2.8280 7.1816 0.8494 O.2 1 LIG1 -0.2267 28 C 4.1000 0.8589 -7.2928 C.ar 1 LIG1 0.0926 29 C 4.5243 -0.3553 -7.7495 C.ar 1 LIG1 -0.0232 30 O -1.4810 -1.8496 0.2347 O.2 1 LIG1 -0.2511 31 N -2.5251 7.6339 -1.4083 N.am 1 LIG1 -0.2950 32 O 2.0724 -2.4138 -2.9986 O.2 1 LIG1 -0.3964 33 C -2.1955 -2.0482 2.5206 C.3 1 LIG1 0.0333 34 C -4.1446 1.3827 -0.1312 C.3 1 LIG1 0.0100 35 C 1.3684 -3.6382 -3.0942 C.3 1 LIG1 0.1072 36 H 1.6542 2.4718 -2.3930 H 1 LIG1 0.0644 37 H 3.6104 1.0067 -0.6232 H 1 LIG1 0.0622 38 H 1.8395 -0.6395 -2.2574 H 1 LIG1 0.1499 39 H 1.5829 5.6743 0.2218 H 1 LIG1 0.0424 40 H 1.0326 5.3121 -1.3999 H 1 LIG1 0.0424 41 H -3.0159 -0.2644 -0.9285 H 1 LIG1 0.1204 42 H -1.8782 4.6372 0.9901 H 1 LIG1 0.0747 43 H -0.5717 5.7259 1.3945 H 1 LIG1 0.0747 44 H 4.4137 -2.3508 -6.7176 H 1 LIG1 0.0656 45 H 4.0976 1.8575 -7.7044 H 1 LIG1 0.1029 46 H 4.9812 -0.5506 -8.7084 H 1 LIG1 0.0649 47 H -3.1826 8.3995 -1.3939 H 1 LIG1 0.1482 48 H -2.0263 7.3450 -2.2368 H 1 LIG1 0.1482 49 H -1.5421 -2.9206 2.5396 H 1 LIG1 0.0342 50 H -1.8622 -1.3500 3.2885 H 1 LIG1 0.0342 51 H -3.2096 -2.3694 2.7585 H 1 LIG1 0.0342 52 H -4.1728 2.0454 0.7328 H 1 LIG1 0.0301 53 H -4.1294 1.9818 -1.0420 H 1 LIG1 0.0301 54 H -5.0572 0.7863 -0.1261 H 1 LIG1 0.0301 55 H 1.0245 -3.9381 -2.1042 H 1 LIG1 0.0687 56 H 0.4924 -3.5432 -3.7378 H 1 LIG1 0.0687 57 H 2.0062 -4.4337 -3.4829 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2083 1.4050 -1.3184 N.am 1 LIG1 -0.2489 2 C 0.2163 0.0950 -1.2203 C.2 1 LIG1 0.2440 3 C 0.4428 0.0115 -2.7309 C.3 1 LIG1 0.1286 4 C 0.1708 1.5231 -2.7261 C.3 1 LIG1 0.1042 5 C -0.5433 2.3950 -0.3896 C.2 1 LIG1 0.1255 6 C -1.3575 1.9953 0.7884 C.2 1 LIG1 0.3567 7 N 1.8162 -0.3336 -3.0742 N.am 1 LIG1 -0.2963 8 C 2.2827 -0.4503 -4.3265 C.2 1 LIG1 0.2699 9 C 3.7756 -0.7701 -4.4181 C.2 1 LIG1 0.2059 10 S 1.5019 2.7736 -2.7695 S.3 1 LIG1 -0.1310 11 C -0.1098 3.6707 -0.5901 C.2 1 LIG1 0.0057 12 C 4.4144 -0.2366 -5.6214 C.ar 1 LIG1 0.1612 13 O -2.3244 1.0887 0.4374 O.3 1 LIG1 -0.4206 14 C -1.3814 7.0525 0.1770 C.2 1 LIG1 0.3980 15 C 0.6920 4.1011 -1.8254 C.3 1 LIG1 0.0220 16 N 4.4882 -1.4568 -3.6070 N.2 1 LIG1 -0.0763 17 O 0.3596 -0.6426 -0.2692 O.2 1 LIG1 -0.2731 18 O -2.6666 0.0197 2.5200 O.3 1 LIG1 -0.4251 19 C -3.2496 0.6455 1.4084 C.3 1 LIG1 0.2467 20 C -2.1219 -1.2025 2.3000 C.2 1 LIG1 0.3068 21 O 3.9881 0.9920 -6.0478 O.2 1 LIG1 -0.4611 22 O -1.1382 2.3936 1.9340 O.2 1 LIG1 -0.2434 23 C -0.4513 4.8587 0.3090 C.3 1 LIG1 0.1182 24 O 1.5812 -0.2866 -5.3263 O.2 1 LIG1 -0.2683 25 C 5.4316 -0.6727 -6.4288 C.ar 1 LIG1 -0.0141 26 O -1.0695 5.9003 -0.4316 O.3 1 LIG1 -0.4460 27 O -1.1787 7.3111 1.3622 O.2 1 LIG1 -0.2267 28 C 4.7231 1.3109 -7.1471 C.ar 1 LIG1 0.0926 29 C 5.6243 0.3242 -7.4248 C.ar 1 LIG1 -0.0232 30 O -2.1369 -1.8389 1.2450 O.2 1 LIG1 -0.2511 31 N -1.9640 7.8940 -0.7443 N.am 1 LIG1 -0.2950 32 O 3.7949 -2.0332 -2.5324 O.2 1 LIG1 -0.3964 33 C -1.4558 -1.7641 3.5485 C.3 1 LIG1 0.0333 34 C -4.1372 1.8041 1.9125 C.3 1 LIG1 0.0100 35 C 4.7321 -2.7380 -1.7394 C.3 1 LIG1 0.1072 36 H -0.6589 1.8077 -3.3748 H 1 LIG1 0.0644 37 H -0.3146 -0.5579 -3.2722 H 1 LIG1 0.0622 38 H 2.4583 -0.5099 -2.3133 H 1 LIG1 0.1499 39 H 1.4637 4.8110 -1.5266 H 1 LIG1 0.0424 40 H 0.0205 4.6301 -2.5021 H 1 LIG1 0.0424 41 H -3.8905 -0.0787 0.9019 H 1 LIG1 0.1204 42 H -1.1128 4.5939 1.1301 H 1 LIG1 0.0747 43 H 0.4747 5.2297 0.7505 H 1 LIG1 0.0747 44 H 5.9716 -1.6013 -6.3155 H 1 LIG1 0.0656 45 H 4.4857 2.2615 -7.6016 H 1 LIG1 0.1029 46 H 6.3363 0.3225 -8.2369 H 1 LIG1 0.0649 47 H -2.2572 8.8093 -0.4361 H 1 LIG1 0.1482 48 H -2.0762 7.5640 -1.6914 H 1 LIG1 0.1482 49 H -1.0042 -2.7337 3.3380 H 1 LIG1 0.0342 50 H -0.6751 -1.0874 3.8963 H 1 LIG1 0.0342 51 H -2.1889 -1.8887 4.3453 H 1 LIG1 0.0342 52 H -4.9421 1.4005 2.5270 H 1 LIG1 0.0301 53 H -3.5760 2.5146 2.5182 H 1 LIG1 0.0301 54 H -4.5797 2.3276 1.0647 H 1 LIG1 0.0301 55 H 4.2207 -3.1977 -0.8937 H 1 LIG1 0.0687 56 H 5.2169 -3.5323 -2.3095 H 1 LIG1 0.0687 57 H 5.4993 -2.0703 -1.3439 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2565 1.4113 -0.8845 N.am 1 LIG1 -0.2489 2 C 0.1518 0.0930 -1.2814 C.2 1 LIG1 0.2440 3 C 1.6436 0.0313 -1.6144 C.3 1 LIG1 0.1286 4 C 1.6312 1.5469 -1.3654 C.3 1 LIG1 0.1042 5 C -0.6635 2.3908 -0.4986 C.2 1 LIG1 0.1255 6 C -1.7730 1.9845 0.4039 C.2 1 LIG1 0.3567 7 N 1.8939 -0.3302 -3.0036 N.am 1 LIG1 -0.2963 8 C 3.1115 -0.4334 -3.5571 C.2 1 LIG1 0.2699 9 C 3.1019 -0.7757 -5.0477 C.2 1 LIG1 0.2059 10 S 1.5569 2.7762 -2.7147 S.3 1 LIG1 -0.1310 11 C -0.5174 3.6625 -0.9643 C.2 1 LIG1 0.0057 12 C 4.2467 -0.2326 -5.7791 C.ar 1 LIG1 0.1612 13 O -1.3375 1.0999 1.3567 O.3 1 LIG1 -0.4206 14 C -1.2521 7.0507 0.3091 C.2 1 LIG1 0.3980 15 C 0.6495 4.1005 -1.8590 C.3 1 LIG1 0.0220 16 N 2.2543 -1.4872 -5.6900 N.2 1 LIG1 -0.0763 17 O -0.7937 -0.6626 -1.3450 O.2 1 LIG1 -0.2731 18 O -3.3707 0.0014 1.8634 O.3 1 LIG1 -0.4251 19 C -2.2318 0.6553 2.3556 C.3 1 LIG1 0.2467 20 C -3.1682 -1.2255 1.3226 C.2 1 LIG1 0.3068 21 O 4.6806 1.0097 -5.4029 O.2 1 LIG1 -0.4611 22 O -2.9383 2.3598 0.2615 O.2 1 LIG1 -0.2434 23 C -1.4109 4.8405 -0.5769 C.3 1 LIG1 0.1182 24 O 4.1558 -0.2416 -2.9316 O.2 1 LIG1 -0.2683 25 C 4.9870 -0.6715 -6.8450 C.ar 1 LIG1 -0.0141 26 O -0.6469 5.9040 -0.0285 O.3 1 LIG1 -0.4460 27 O -2.4532 7.2863 0.1878 O.2 1 LIG1 -0.2267 28 C 5.7187 1.3350 -6.2196 C.ar 1 LIG1 0.0926 29 C 5.9488 0.3386 -7.1235 C.ar 1 LIG1 -0.0232 30 O -2.1035 -1.8437 1.2715 O.2 1 LIG1 -0.2511 31 N -0.3069 7.9166 0.8121 N.am 1 LIG1 -0.2950 32 O 1.2424 -2.0702 -4.9129 O.2 1 LIG1 -0.3964 33 C -4.4507 -1.8189 0.7563 C.3 1 LIG1 0.0333 34 C -2.6920 1.8196 3.2596 C.3 1 LIG1 0.0100 35 C 0.3970 -2.8031 -5.7801 C.3 1 LIG1 0.1072 36 H 2.3323 1.8557 -0.5887 H 1 LIG1 0.0644 37 H 2.2478 -0.5166 -0.8895 H 1 LIG1 0.0622 38 H 1.0924 -0.5294 -3.5868 H 1 LIG1 0.1499 39 H 1.3628 4.6517 -1.2458 H 1 LIG1 0.0424 40 H 0.2835 4.7928 -2.6177 H 1 LIG1 0.0424 41 H -1.6678 -0.0497 2.9693 H 1 LIG1 0.1204 42 H -1.9238 5.1893 -1.4744 H 1 LIG1 0.0747 43 H -2.1781 4.5726 0.1453 H 1 LIG1 0.0747 44 H 4.8519 -1.6105 -7.3615 H 1 LIG1 0.0656 45 H 6.1721 2.2967 -6.0296 H 1 LIG1 0.1029 46 H 6.7078 0.3389 -7.8918 H 1 LIG1 0.0649 47 H -0.6096 8.8312 1.1131 H 1 LIG1 0.1482 48 H 0.6515 7.6043 0.8613 H 1 LIG1 0.1482 49 H -4.2559 -2.7925 0.3063 H 1 LIG1 0.0342 50 H -5.1912 -1.9441 1.5462 H 1 LIG1 0.0342 51 H -4.8650 -1.1615 -0.0083 H 1 LIG1 0.0342 52 H -3.2400 1.4187 4.1125 H 1 LIG1 0.0301 53 H -1.8243 2.3645 3.6323 H 1 LIG1 0.0301 54 H -3.3490 2.5105 2.7327 H 1 LIG1 0.0301 55 H -0.4017 -3.2685 -5.2025 H 1 LIG1 0.0687 56 H -0.0641 -2.1545 -6.5268 H 1 LIG1 0.0687 57 H 0.9450 -3.5955 -6.2927 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0908 1.4980 -1.8214 N.am 1 LIG1 -0.2489 2 C -0.0309 0.1556 -2.1210 C.2 1 LIG1 0.2440 3 C 0.5851 0.3670 -3.5072 C.3 1 LIG1 0.1286 4 C 0.8497 1.7998 -3.0351 C.3 1 LIG1 0.1042 5 C -0.3161 2.3602 -0.7985 C.2 1 LIG1 0.1255 6 C -0.6612 1.7978 0.5239 C.2 1 LIG1 0.3567 7 N 1.8080 -0.4007 -3.7019 N.am 1 LIG1 -0.2963 8 C 2.6255 -0.2796 -4.7586 C.2 1 LIG1 0.2699 9 C 3.8561 -1.1897 -4.7212 C.2 1 LIG1 0.2059 10 S 0.0258 3.2287 -3.7997 S.3 1 LIG1 -0.1310 11 C -0.3705 3.6988 -1.0264 C.2 1 LIG1 0.0057 12 C 5.0008 -0.6540 -5.4582 C.ar 1 LIG1 0.1612 13 O -1.7964 1.0415 0.4484 O.3 1 LIG1 -0.4206 14 C -2.7308 5.6739 0.9881 C.2 1 LIG1 0.3980 15 C 0.0066 4.3456 -2.3615 C.3 1 LIG1 0.0220 16 N 3.9778 -2.3389 -4.1711 N.2 1 LIG1 -0.0763 17 O -0.4831 -0.7834 -1.5017 O.2 1 LIG1 -0.2731 18 O -2.5511 1.3109 2.6813 O.3 1 LIG1 -0.4251 19 C -2.3017 0.4302 1.6165 C.3 1 LIG1 0.2467 20 C -3.5453 2.2150 2.4937 C.2 1 LIG1 0.3068 21 O 5.2090 0.6958 -5.3697 O.2 1 LIG1 -0.4611 22 O -0.0047 2.0239 1.5419 O.2 1 LIG1 -0.2434 23 C -0.7653 4.7219 0.0311 C.3 1 LIG1 0.1182 24 O 2.4207 0.5129 -5.6797 O.2 1 LIG1 -0.2683 25 C 5.9985 -1.2221 -6.2056 C.ar 1 LIG1 -0.0141 26 O -2.1732 4.8906 0.0558 O.3 1 LIG1 -0.4460 27 O -2.1202 6.2975 1.8546 O.2 1 LIG1 -0.2267 28 C 6.3264 0.9762 -6.0931 C.ar 1 LIG1 0.0926 29 C 6.8513 -0.1648 -6.6274 C.ar 1 LIG1 -0.0232 30 O -4.2717 2.3199 1.5039 O.2 1 LIG1 -0.2511 31 N -4.0969 5.6573 0.8178 N.am 1 LIG1 -0.2950 32 O 2.8181 -2.8521 -3.5718 O.2 1 LIG1 -0.3964 33 C -3.6936 3.1560 3.6812 C.3 1 LIG1 0.0333 34 C -1.3540 -0.6803 2.1160 C.3 1 LIG1 0.0100 35 C 3.1387 -4.1145 -3.0172 C.3 1 LIG1 0.1072 36 H 1.9009 2.0167 -2.8332 H 1 LIG1 0.0644 37 H -0.1224 0.3089 -4.3358 H 1 LIG1 0.0622 38 H 2.0376 -1.0996 -3.0079 H 1 LIG1 0.1499 39 H 0.9929 4.7979 -2.2564 H 1 LIG1 0.0424 40 H -0.6922 5.1531 -2.5821 H 1 LIG1 0.0424 41 H -3.2495 -0.0282 1.3283 H 1 LIG1 0.1204 42 H -0.4133 4.4165 1.0160 H 1 LIG1 0.0747 43 H -0.2798 5.6744 -0.1857 H 1 LIG1 0.0747 44 H 6.1002 -2.2750 -6.4239 H 1 LIG1 0.0656 45 H 6.6090 2.0183 -6.1214 H 1 LIG1 0.1029 46 H 7.7395 -0.2316 -7.2383 H 1 LIG1 0.0649 47 H -4.6644 6.2008 1.4511 H 1 LIG1 0.1482 48 H -4.4798 5.0873 0.0778 H 1 LIG1 0.1482 49 H -4.5446 3.8220 3.5375 H 1 LIG1 0.0342 50 H -3.8480 2.5888 4.5991 H 1 LIG1 0.0342 51 H -2.7955 3.7637 3.7937 H 1 LIG1 0.0342 52 H -1.8393 -1.2364 2.9183 H 1 LIG1 0.0301 53 H -1.1322 -1.3708 1.3019 H 1 LIG1 0.0301 54 H -0.4205 -0.2733 2.5026 H 1 LIG1 0.0301 55 H 2.2540 -4.5390 -2.5427 H 1 LIG1 0.0687 56 H 3.4735 -4.8125 -3.7863 H 1 LIG1 0.0687 57 H 3.9173 -4.0284 -2.2575 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.1137 1.6242 -0.4019 N.am 1 LIG1 -0.2489 2 C 1.6794 0.3805 -0.2004 C.2 1 LIG1 0.2440 3 C 2.8016 0.6773 -1.1974 C.3 1 LIG1 0.1286 4 C 2.0921 2.0178 -1.4148 C.3 1 LIG1 0.1042 5 C 0.0851 2.3669 0.1893 C.2 1 LIG1 0.1255 6 C -1.0561 1.6327 0.7951 C.2 1 LIG1 0.3567 7 N 2.7553 -0.1845 -2.3713 N.am 1 LIG1 -0.2963 8 C 3.5345 -0.0436 -3.4541 C.2 1 LIG1 0.2699 9 C 3.2797 -1.0692 -4.5622 C.2 1 LIG1 0.2059 10 S 2.8286 3.5680 -0.8154 S.3 1 LIG1 -0.1310 11 C 0.1621 3.7270 0.1862 C.2 1 LIG1 0.0057 12 C 3.6274 -0.5835 -5.8978 C.ar 1 LIG1 0.1612 13 O -1.4618 0.6006 -0.0095 O.3 1 LIG1 -0.4206 14 C -2.4099 6.3634 -0.0349 C.2 1 LIG1 0.3980 15 C 1.3048 4.5035 -0.4799 C.3 1 LIG1 0.0220 16 N 2.8496 -2.2696 -4.4511 N.2 1 LIG1 -0.0763 17 O 1.3767 -0.5431 0.5241 O.2 1 LIG1 -0.2731 18 O -3.6964 0.3985 0.7686 O.3 1 LIG1 -0.4251 19 C -2.5013 -0.2523 0.4230 C.3 1 LIG1 0.2467 20 C -4.3644 1.0082 -0.2425 C.2 1 LIG1 0.3068 21 O 3.3308 0.7245 -6.1700 O.2 1 LIG1 -0.4611 22 O -1.5456 1.9183 1.8896 O.2 1 LIG1 -0.2434 23 C -0.9175 4.6640 0.7255 C.3 1 LIG1 0.1182 24 O 4.3763 0.8496 -3.5644 O.2 1 LIG1 -0.2683 25 C 4.1518 -1.1756 -7.0163 C.ar 1 LIG1 -0.0141 26 O -1.4489 5.4723 -0.3131 O.3 1 LIG1 -0.4460 27 O -2.8975 6.5635 1.0765 O.2 1 LIG1 -0.2267 28 C 3.7021 0.9588 -7.4576 C.ar 1 LIG1 0.0926 29 C 4.2117 -0.1736 -8.0240 C.ar 1 LIG1 -0.0232 30 O -4.0463 1.0266 -1.4328 O.2 1 LIG1 -0.2511 31 N -2.7579 7.0137 -1.1977 N.am 1 LIG1 -0.2950 32 O 2.6338 -2.7201 -3.1404 O.2 1 LIG1 -0.3964 33 C -5.6199 1.7162 0.2478 C.3 1 LIG1 0.0333 34 C -2.0508 -1.1080 1.6251 C.3 1 LIG1 0.0100 35 C 2.1586 -4.0517 -3.2120 C.3 1 LIG1 0.1072 36 H 1.6548 2.1429 -2.4073 H 1 LIG1 0.0644 37 H 3.7927 0.7813 -0.7531 H 1 LIG1 0.0622 38 H 2.1130 -0.9655 -2.3538 H 1 LIG1 0.1499 39 H 1.5729 5.3582 0.1417 H 1 LIG1 0.0424 40 H 0.9401 4.9034 -1.4263 H 1 LIG1 0.0424 41 H -2.7110 -0.9184 -0.4160 H 1 LIG1 0.1204 42 H -1.7411 4.1382 1.2012 H 1 LIG1 0.0747 43 H -0.4698 5.3028 1.4880 H 1 LIG1 0.0747 44 H 4.4578 -2.2083 -7.0976 H 1 LIG1 0.0656 45 H 3.5341 1.9656 -7.8109 H 1 LIG1 0.1029 46 H 4.5751 -0.2710 -9.0364 H 1 LIG1 0.0649 47 H -3.4763 7.7212 -1.1522 H 1 LIG1 0.1482 48 H -2.2834 6.7572 -2.0507 H 1 LIG1 0.1482 49 H -6.1523 2.1738 -0.5862 H 1 LIG1 0.0342 50 H -6.2877 1.0076 0.7379 H 1 LIG1 0.0342 51 H -5.3577 2.4977 0.9612 H 1 LIG1 0.0342 52 H -2.8127 -1.8567 1.8426 H 1 LIG1 0.0301 53 H -1.1202 -1.6225 1.3848 H 1 LIG1 0.0301 54 H -1.9033 -0.5043 2.5198 H 1 LIG1 0.0301 55 H 1.9811 -4.4296 -2.2052 H 1 LIG1 0.0687 56 H 1.2176 -4.1085 -3.7617 H 1 LIG1 0.0687 57 H 2.8866 -4.7077 -3.6923 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3345 0.9435 -0.5421 N.am 1 LIG1 -0.2489 2 C 1.0644 -0.2219 -0.4298 C.2 1 LIG1 0.2440 3 C 0.9235 -0.5065 -1.9268 C.3 1 LIG1 0.1286 4 C 0.2515 0.8725 -2.0003 C.3 1 LIG1 0.1042 5 C 0.0034 1.9882 0.3255 C.2 1 LIG1 0.1255 6 C -0.2538 1.6673 1.7590 C.2 1 LIG1 0.3567 7 N 2.2083 -0.5652 -2.6116 N.am 1 LIG1 -0.2963 8 C 2.3635 -0.8045 -3.9224 C.2 1 LIG1 0.2699 9 C 3.8137 -0.7586 -4.4065 C.2 1 LIG1 0.2059 10 S 1.0941 2.3727 -2.6101 S.3 1 LIG1 -0.1310 11 C -0.0258 3.2639 -0.1476 C.2 1 LIG1 0.0057 12 C 3.9513 -0.3306 -5.7989 C.ar 1 LIG1 0.1612 13 O -1.0689 0.5956 2.0019 O.3 1 LIG1 -0.4206 14 C -2.0524 6.2201 0.7233 C.2 1 LIG1 0.3980 15 C 0.2129 3.6188 -1.6197 C.3 1 LIG1 0.0220 16 N 4.8727 -1.0760 -3.7624 N.2 1 LIG1 -0.0763 17 O 1.6004 -0.7549 0.5178 O.2 1 LIG1 -0.2731 18 O -3.1440 1.4726 1.3981 O.3 1 LIG1 -0.4251 19 C -2.2215 0.4295 1.2159 C.3 1 LIG1 0.2467 20 C -3.4943 2.1904 0.3007 C.2 1 LIG1 0.3068 21 O 3.0950 0.6477 -6.2265 O.2 1 LIG1 -0.4611 22 O 0.3324 2.2355 2.6786 O.2 1 LIG1 -0.2434 23 C -0.4159 4.4838 0.6838 C.3 1 LIG1 0.1182 24 O 1.4200 -1.0162 -4.6863 O.2 1 LIG1 -0.2683 25 C 4.8180 -0.6528 -6.8097 C.ar 1 LIG1 -0.0141 26 O -1.5465 5.1345 0.1246 O.3 1 LIG1 -0.4460 27 O -1.6224 6.7313 1.7559 O.2 1 LIG1 -0.2267 28 C 3.4095 0.9159 -7.5225 C.ar 1 LIG1 0.0926 29 C 4.4600 0.1461 -7.9307 C.ar 1 LIG1 -0.0232 30 O -3.0923 2.0328 -0.8532 O.2 1 LIG1 -0.2511 31 N -3.1314 6.6633 -0.0083 N.am 1 LIG1 -0.2950 32 O 4.6658 -1.5830 -2.4709 O.2 1 LIG1 -0.3964 33 C -4.4926 3.2890 0.6383 C.3 1 LIG1 0.0333 34 C -2.9007 -0.8553 1.7014 C.3 1 LIG1 0.0100 35 C 5.9333 -1.8650 -1.9071 C.3 1 LIG1 0.1072 36 H -0.7745 0.8234 -2.3685 H 1 LIG1 0.0644 37 H 0.2445 -1.3251 -2.1709 H 1 LIG1 0.0622 38 H 3.0416 -0.4263 -2.0561 H 1 LIG1 0.1499 39 H 0.7772 4.5496 -1.6819 H 1 LIG1 0.0424 40 H -0.7546 3.8021 -2.0879 H 1 LIG1 0.0424 41 H -1.9441 0.2835 0.1731 H 1 LIG1 0.1204 42 H -0.6390 4.2310 1.7184 H 1 LIG1 0.0747 43 H 0.4275 5.1753 0.6996 H 1 LIG1 0.0747 44 H 5.6147 -1.3796 -6.7484 H 1 LIG1 0.0656 45 H 2.8015 1.6711 -7.9985 H 1 LIG1 0.1029 46 H 4.9174 0.1604 -8.9090 H 1 LIG1 0.0649 47 H -3.6242 7.4823 0.3163 H 1 LIG1 0.1482 48 H -3.3839 6.1576 -0.8445 H 1 LIG1 0.1482 49 H -4.6654 3.9281 -0.2277 H 1 LIG1 0.0342 50 H -5.4442 2.8545 0.9442 H 1 LIG1 0.0342 51 H -4.1143 3.9070 1.4527 H 1 LIG1 0.0342 52 H -3.1753 -0.7638 2.7530 H 1 LIG1 0.0301 53 H -3.7999 -1.0446 1.1143 H 1 LIG1 0.0301 54 H -2.2216 -1.7003 1.5839 H 1 LIG1 0.0301 55 H 5.8038 -2.2608 -0.8998 H 1 LIG1 0.0687 56 H 6.4715 -2.6114 -2.4937 H 1 LIG1 0.0687 57 H 6.5457 -0.9645 -1.8367 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5080 0.9456 -0.2554 N.am 1 LIG1 -0.2489 2 C -0.7706 -0.3462 0.1552 C.2 1 LIG1 0.2440 3 C 0.7102 -0.7197 0.0671 C.3 1 LIG1 0.1286 4 C 0.8871 0.6583 -0.5879 C.3 1 LIG1 0.1042 5 C -1.3045 2.0461 -0.5861 C.2 1 LIG1 0.1255 6 C -2.4853 2.3314 0.2712 C.2 1 LIG1 0.3567 7 N 0.9551 -1.8333 -0.8402 N.am 1 LIG1 -0.2963 8 C 2.1658 -2.3427 -1.1125 C.2 1 LIG1 0.2699 9 C 2.1588 -3.4759 -2.1397 C.2 1 LIG1 0.2059 10 S 1.0159 0.8916 -2.3952 S.3 1 LIG1 -0.1310 11 C -0.9798 2.8013 -1.6721 C.2 1 LIG1 0.0057 12 C 3.3872 -3.5549 -2.9306 C.ar 1 LIG1 0.1612 13 O -2.1987 2.1192 1.5952 O.3 1 LIG1 -0.4206 14 C -1.3075 6.3557 -2.6212 C.2 1 LIG1 0.3980 15 C 0.2618 2.5412 -2.5352 C.3 1 LIG1 0.0220 16 N 1.2465 -4.3486 -2.3479 N.2 1 LIG1 -0.0763 17 O -1.8039 -0.9142 0.4359 O.2 1 LIG1 -0.2731 18 O -4.3725 1.6957 2.4276 O.3 1 LIG1 -0.4251 19 C -3.1743 2.4097 2.5746 C.3 1 LIG1 0.2467 20 C -4.3142 0.3685 2.6995 C.2 1 LIG1 0.3068 21 O 3.9669 -2.3660 -3.2821 O.2 1 LIG1 -0.4611 22 O -3.5869 2.6584 -0.1745 O.2 1 LIG1 -0.2434 23 C -1.7243 4.0619 -2.1113 C.3 1 LIG1 0.1182 24 O 3.2059 -1.9202 -0.6043 O.2 1 LIG1 -0.2683 25 C 4.0974 -4.5894 -3.4800 C.ar 1 LIG1 -0.0141 26 O -0.8461 5.1747 -2.1880 O.3 1 LIG1 -0.4460 27 O -2.4635 6.5842 -2.9739 O.2 1 LIG1 -0.2267 28 C 5.0638 -2.6617 -4.0302 C.ar 1 LIG1 0.0926 29 C 5.1908 -4.0120 -4.1830 C.ar 1 LIG1 -0.0232 30 O -3.3379 -0.2584 3.1142 O.2 1 LIG1 -0.2511 31 N -0.2740 7.2655 -2.6052 N.am 1 LIG1 -0.2950 32 O 0.1432 -4.2877 -1.4837 O.2 1 LIG1 -0.3964 33 C -5.6445 -0.3260 2.4432 C.3 1 LIG1 0.0333 34 C -3.5074 3.9170 2.6096 C.3 1 LIG1 0.0100 35 C -0.7625 -5.3071 -1.8637 C.3 1 LIG1 0.1072 36 H 1.5976 1.2933 -0.0567 H 1 LIG1 0.0644 37 H 1.2149 -0.8033 1.0310 H 1 LIG1 0.0622 38 H 0.1532 -2.2591 -1.2851 H 1 LIG1 0.1499 39 H 1.0211 3.2786 -2.2738 H 1 LIG1 0.0424 40 H 0.0130 2.7019 -3.5846 H 1 LIG1 0.0424 41 H -2.7263 2.1378 3.5324 H 1 LIG1 0.1204 42 H -2.1592 3.8762 -3.0944 H 1 LIG1 0.0747 43 H -2.5420 4.3262 -1.4453 H 1 LIG1 0.0747 44 H 3.8578 -5.6383 -3.3849 H 1 LIG1 0.0656 45 H 5.6322 -1.8098 -4.3734 H 1 LIG1 0.1029 46 H 5.9674 -4.5199 -4.7356 H 1 LIG1 0.0649 47 H -0.4647 8.2097 -2.9067 H 1 LIG1 0.1482 48 H 0.6337 6.9545 -2.2924 H 1 LIG1 0.1482 49 H -5.5622 -1.3952 2.6396 H 1 LIG1 0.0342 50 H -6.4182 0.0868 3.0906 H 1 LIG1 0.0342 51 H -5.9485 -0.1877 1.4055 H 1 LIG1 0.0342 52 H -4.0520 4.2355 1.7215 H 1 LIG1 0.0301 53 H -4.1295 4.1286 3.4795 H 1 LIG1 0.0301 54 H -2.5884 4.4977 2.6933 H 1 LIG1 0.0301 55 H -1.6328 -5.2837 -1.2080 H 1 LIG1 0.0687 56 H -1.1113 -5.1666 -2.8882 H 1 LIG1 0.0687 57 H -0.3064 -6.2949 -1.7799 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.6208 0.5076 -1.0952 N.am 1 LIG1 -0.2489 2 C -0.9417 -0.7529 -0.6316 C.2 1 LIG1 0.2440 3 C -0.2421 -1.4139 -1.8231 C.3 1 LIG1 0.1286 4 C 0.2268 0.0012 -2.1746 C.3 1 LIG1 0.1042 5 C -0.9280 1.8305 -0.7619 C.2 1 LIG1 0.1255 6 C -1.4134 2.1368 0.6000 C.2 1 LIG1 0.3567 7 N 0.8503 -2.2891 -1.4187 N.am 1 LIG1 -0.2963 8 C 1.7206 -2.8637 -2.2625 C.2 1 LIG1 0.2699 9 C 2.7883 -3.7285 -1.5869 C.2 1 LIG1 0.2059 10 S -0.3265 0.8469 -3.6858 S.3 1 LIG1 -0.1310 11 C -0.7591 2.8148 -1.6834 C.2 1 LIG1 0.0057 12 C 4.0338 -3.8194 -2.3492 C.ar 1 LIG1 0.1612 13 O -2.6501 1.5947 0.8078 O.3 1 LIG1 -0.4206 14 C -2.8577 5.8193 -1.3681 C.2 1 LIG1 0.3980 15 C -0.2282 2.5676 -3.0976 C.3 1 LIG1 0.0220 16 N 2.7025 -4.3855 -0.4919 N.2 1 LIG1 -0.0763 17 O -1.5630 -1.1352 0.3365 O.2 1 LIG1 -0.2731 18 O -3.4458 3.1367 2.4256 O.3 1 LIG1 -0.4251 19 C -3.2948 1.7927 2.0483 C.3 1 LIG1 0.2467 20 C -4.2750 3.8874 1.6576 C.2 1 LIG1 0.3068 21 O 4.4498 -2.6790 -2.9811 O.2 1 LIG1 -0.4611 22 O -0.7728 2.8158 1.4044 O.2 1 LIG1 -0.2434 23 C -1.0302 4.2883 -1.4071 C.3 1 LIG1 0.1182 24 O 1.6835 -2.6976 -3.4829 O.2 1 LIG1 -0.2683 25 C 4.9594 -4.8112 -2.5402 C.ar 1 LIG1 -0.0141 26 O -2.3932 4.5953 -1.6504 O.3 1 LIG1 -0.4460 27 O -2.1924 6.7473 -0.9111 O.2 1 LIG1 -0.2267 28 C 5.6273 -2.9701 -3.5970 C.ar 1 LIG1 0.0926 29 C 5.9864 -4.2651 -3.3587 C.ar 1 LIG1 -0.0232 30 O -4.9331 3.5049 0.6885 O.2 1 LIG1 -0.2511 31 N -4.2008 5.8608 -1.6679 N.am 1 LIG1 -0.2950 32 O 1.4517 -4.3506 0.1418 O.2 1 LIG1 -0.3964 33 C -4.3222 5.3382 2.1168 C.3 1 LIG1 0.0333 34 C -2.5573 1.0496 3.1817 C.3 1 LIG1 0.0100 35 C 1.5438 -5.1205 1.3262 C.3 1 LIG1 0.1072 36 H 1.2897 0.1770 -1.9951 H 1 LIG1 0.0644 37 H -0.9143 -1.8436 -2.5673 H 1 LIG1 0.0622 38 H 0.9363 -2.5065 -0.4348 H 1 LIG1 0.1499 39 H 0.8122 2.8911 -3.1343 H 1 LIG1 0.0424 40 H -0.7798 3.1882 -3.8045 H 1 LIG1 0.0424 41 H -4.2904 1.3582 1.9407 H 1 LIG1 0.1204 42 H -0.7725 4.5434 -0.3796 H 1 LIG1 0.0747 43 H -0.3910 4.9010 -2.0442 H 1 LIG1 0.0747 44 H 4.9016 -5.8123 -2.1388 H 1 LIG1 0.0656 45 H 6.0729 -2.1565 -4.1502 H 1 LIG1 0.1029 46 H 6.8778 -4.7556 -3.7212 H 1 LIG1 0.0649 47 H -4.7007 6.7223 -1.5055 H 1 LIG1 0.1482 48 H -4.6382 5.0222 -2.0209 H 1 LIG1 0.1482 49 H -5.0481 5.9016 1.5303 H 1 LIG1 0.0342 50 H -4.6057 5.3954 3.1677 H 1 LIG1 0.0342 51 H -3.3440 5.8034 1.9936 H 1 LIG1 0.0342 52 H -3.1581 1.0882 4.0906 H 1 LIG1 0.0301 53 H -2.4139 0.0044 2.9064 H 1 LIG1 0.0301 54 H -1.5881 1.4977 3.3970 H 1 LIG1 0.0301 55 H 0.5837 -5.1114 1.8421 H 1 LIG1 0.0687 56 H 1.7957 -6.1592 1.1060 H 1 LIG1 0.0687 57 H 2.2935 -4.7137 2.0070 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3515 1.3257 0.0971 N.am 1 LIG1 -0.2489 2 C 0.7492 0.3851 1.0268 C.2 1 LIG1 0.2440 3 C 1.9299 -0.0469 0.1546 C.3 1 LIG1 0.1286 4 C 1.4028 0.9758 -0.8572 C.3 1 LIG1 0.1042 5 C -0.5926 2.3583 0.0542 C.2 1 LIG1 0.1255 6 C -1.8353 2.2110 0.8558 C.2 1 LIG1 0.3567 7 N 1.8107 -1.4210 -0.3152 N.am 1 LIG1 -0.2963 8 C 2.6345 -1.9997 -1.2017 C.2 1 LIG1 0.2699 9 C 2.2858 -3.4509 -1.5447 C.2 1 LIG1 0.2059 10 S 2.3108 2.5171 -1.1805 S.3 1 LIG1 -0.1310 11 C -0.3440 3.4535 -0.7168 C.2 1 LIG1 0.0057 12 C 2.7337 -3.8593 -2.8763 C.ar 1 LIG1 0.1612 13 O -2.3425 0.9424 0.7517 O.3 1 LIG1 -0.4206 14 C -2.5392 5.6983 -2.6556 C.2 1 LIG1 0.3980 15 C 0.9080 3.6005 -1.5906 C.3 1 LIG1 0.0220 16 N 1.7034 -4.3234 -0.8114 N.2 1 LIG1 -0.0763 17 O 0.3104 0.0809 2.1151 O.2 1 LIG1 -0.2731 18 O -4.6076 1.4181 1.2834 O.3 1 LIG1 -0.4251 19 C -3.4932 0.5897 1.4910 C.3 1 LIG1 0.2467 20 C -5.1631 1.3814 0.0463 C.2 1 LIG1 0.3068 21 O 2.6141 -2.9303 -3.8741 O.2 1 LIG1 -0.4611 22 O -2.3187 3.1185 1.5355 O.2 1 LIG1 -0.2434 23 C -1.3122 4.6183 -0.9174 C.3 1 LIG1 0.1182 24 O 3.5857 -1.4113 -1.7187 O.2 1 LIG1 -0.2683 25 C 3.2133 -5.0315 -3.3983 C.ar 1 LIG1 -0.0141 26 O -1.6953 4.7281 -2.2796 O.3 1 LIG1 -0.4460 27 O -3.0350 6.5414 -1.9099 O.2 1 LIG1 -0.2267 28 C 3.0520 -3.5169 -5.0208 C.ar 1 LIG1 0.0926 29 C 3.4312 -4.8068 -4.7858 C.ar 1 LIG1 -0.0232 30 O -4.8090 0.6789 -0.9021 O.2 1 LIG1 -0.2511 31 N -2.7568 5.5923 -4.0112 N.am 1 LIG1 -0.2950 32 O 1.3915 -3.9122 0.4928 O.2 1 LIG1 -0.3964 33 C -6.3350 2.3448 -0.0822 C.3 1 LIG1 0.0333 34 C -3.1903 0.5557 3.0034 C.3 1 LIG1 0.0100 35 C 0.7532 -4.9929 1.1475 C.3 1 LIG1 0.1072 36 H 1.0157 0.5409 -1.7809 H 1 LIG1 0.0644 37 H 2.9121 0.2093 0.5545 H 1 LIG1 0.0622 38 H 1.0743 -1.9893 0.0817 H 1 LIG1 0.1499 39 H 1.2628 4.6305 -1.5452 H 1 LIG1 0.0424 40 H 0.6265 3.4087 -2.6263 H 1 LIG1 0.0424 41 H -3.7586 -0.4190 1.1691 H 1 LIG1 0.1204 42 H -2.2146 4.5320 -0.3177 H 1 LIG1 0.0747 43 H -0.8141 5.5376 -0.6065 H 1 LIG1 0.0747 44 H 3.3881 -5.9424 -2.8448 H 1 LIG1 0.0656 45 H 3.0243 -2.8902 -5.9001 H 1 LIG1 0.1029 46 H 3.8106 -5.5026 -5.5195 H 1 LIG1 0.0649 47 H -3.3764 6.2583 -4.4487 H 1 LIG1 0.1482 48 H -2.2905 4.8526 -4.5151 H 1 LIG1 0.1482 49 H -6.7788 2.2780 -1.0756 H 1 LIG1 0.0342 50 H -7.1016 2.1096 0.6561 H 1 LIG1 0.0342 51 H -5.9998 3.3696 0.0786 H 1 LIG1 0.0342 52 H -4.0462 0.1394 3.5350 H 1 LIG1 0.0301 53 H -2.3244 -0.0789 3.1931 H 1 LIG1 0.0301 54 H -2.9960 1.5513 3.4005 H 1 LIG1 0.0301 55 H 0.4978 -4.7019 2.1663 H 1 LIG1 0.0687 56 H -0.1698 -5.2760 0.6388 H 1 LIG1 0.0687 57 H 1.4063 -5.8655 1.2023 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8736 0.4919 -0.5318 N.am 1 LIG1 -0.2489 2 C -0.5809 -0.5676 0.3046 C.2 1 LIG1 0.2440 3 C -0.3480 -1.5001 -0.8854 C.3 1 LIG1 0.1286 4 C -0.4949 -0.2353 -1.7435 C.3 1 LIG1 0.1042 5 C -1.1205 1.8566 -0.3407 C.2 1 LIG1 0.1255 6 C -1.9343 2.2603 0.8386 C.2 1 LIG1 0.3567 7 N 0.9955 -2.0641 -0.9024 N.am 1 LIG1 -0.2963 8 C 1.4584 -2.9029 -1.8414 C.2 1 LIG1 0.2699 9 C 2.9217 -3.3094 -1.6605 C.2 1 LIG1 0.2059 10 S 0.9298 0.6744 -2.4326 S.3 1 LIG1 -0.1310 11 C -0.6010 2.7560 -1.2233 C.2 1 LIG1 0.0057 12 C 3.6079 -3.5976 -2.9201 C.ar 1 LIG1 0.1612 13 O -2.9402 1.3604 1.0796 O.3 1 LIG1 -0.4206 14 C -1.5520 6.0563 -2.5894 C.2 1 LIG1 0.3980 15 C 0.2169 2.3470 -2.4557 C.3 1 LIG1 0.0220 16 N 3.5728 -3.4536 -0.5685 N.2 1 LIG1 -0.0763 17 O -0.5259 -0.6573 1.5124 O.2 1 LIG1 -0.2731 18 O -4.3957 2.7559 2.3337 O.3 1 LIG1 -0.4251 19 C -3.7530 1.5128 2.2248 C.3 1 LIG1 0.2467 20 C -5.3446 3.0263 1.4029 C.2 1 LIG1 0.3068 21 O 3.2824 -2.8082 -3.9897 O.2 1 LIG1 -0.4611 22 O -1.7012 3.2613 1.5189 O.2 1 LIG1 -0.2434 23 C -0.8471 4.2646 -1.1787 C.3 1 LIG1 0.1182 24 O 0.7777 -3.2959 -2.7905 O.2 1 LIG1 -0.2683 25 C 4.5924 -4.4776 -3.2849 C.ar 1 LIG1 -0.0141 26 O -1.3306 4.7451 -2.4244 O.3 1 LIG1 -0.4460 27 O -1.3711 6.9234 -1.7361 O.2 1 LIG1 -0.2267 28 C 4.0469 -3.2188 -5.0372 C.ar 1 LIG1 0.0926 29 C 4.8691 -4.2407 -4.6598 C.ar 1 LIG1 -0.0232 30 O -5.7162 2.2867 0.4902 O.2 1 LIG1 -0.2511 31 N -2.0136 6.2677 -3.8694 N.am 1 LIG1 -0.2950 32 O 2.8297 -3.2705 0.6071 O.2 1 LIG1 -0.3964 33 C -5.9514 4.4099 1.5917 C.3 1 LIG1 0.0333 34 C -2.9418 1.2724 3.5151 C.3 1 LIG1 0.0100 35 C 3.7034 -3.4540 1.7057 C.3 1 LIG1 0.1072 36 H -1.3036 -0.3093 -2.4721 H 1 LIG1 0.0644 37 H -1.1444 -2.2265 -1.0551 H 1 LIG1 0.0622 38 H 1.6177 -1.8139 -0.1458 H 1 LIG1 0.1499 39 H 1.0364 3.0523 -2.5964 H 1 LIG1 0.0424 40 H -0.4234 2.4254 -3.3346 H 1 LIG1 0.0424 41 H -4.5214 0.7409 2.1514 H 1 LIG1 0.1204 42 H -1.5626 4.5547 -0.4134 H 1 LIG1 0.0747 43 H 0.0967 4.7584 -0.9433 H 1 LIG1 0.0747 44 H 5.0568 -5.2068 -2.6374 H 1 LIG1 0.0656 45 H 3.8878 -2.6847 -5.9624 H 1 LIG1 0.1029 46 H 5.5837 -4.7489 -5.2904 H 1 LIG1 0.0649 47 H -2.2281 7.2134 -4.1492 H 1 LIG1 0.1482 48 H -2.1213 5.4699 -4.4780 H 1 LIG1 0.1482 49 H -5.1804 5.1753 1.5020 H 1 LIG1 0.0342 50 H -6.7160 4.5990 0.8380 H 1 LIG1 0.0342 51 H -6.4094 4.4914 2.5774 H 1 LIG1 0.0342 52 H -3.6192 1.2452 4.3689 H 1 LIG1 0.0301 53 H -2.4248 0.3144 3.4539 H 1 LIG1 0.0301 54 H -2.2107 2.0614 3.6874 H 1 LIG1 0.0301 55 H 3.1522 -3.3170 2.6360 H 1 LIG1 0.0687 56 H 4.1269 -4.4597 1.7124 H 1 LIG1 0.0687 57 H 4.5189 -2.7291 1.6899 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5158 0.6629 -0.2118 N.am 1 LIG1 -0.2489 2 C -0.7490 -0.6537 0.1347 C.2 1 LIG1 0.2440 3 C 0.7458 -0.9759 0.0918 C.3 1 LIG1 0.1286 4 C 0.9065 0.4423 -0.4744 C.3 1 LIG1 0.1042 5 C -1.3315 1.7552 -0.5300 C.2 1 LIG1 0.1255 6 C -2.5870 1.9391 0.2483 C.2 1 LIG1 0.3567 7 N 1.0666 -2.0264 -0.8658 N.am 1 LIG1 -0.2963 8 C 2.3025 -2.4918 -1.1014 C.2 1 LIG1 0.2699 9 C 2.3787 -3.5602 -2.1934 C.2 1 LIG1 0.2059 10 S 1.1330 0.7872 -2.2526 S.3 1 LIG1 -0.1310 11 C -0.9573 2.5926 -1.5383 C.2 1 LIG1 0.0057 12 C 3.6506 -3.5665 -2.9165 C.ar 1 LIG1 0.1612 13 O -2.4093 1.6005 1.5650 O.3 1 LIG1 -0.4206 14 C -1.3267 6.1812 -2.3430 C.2 1 LIG1 0.3980 15 C 0.3477 2.4255 -2.3281 C.3 1 LIG1 0.0220 16 N 1.5000 -4.4365 -2.5051 N.2 1 LIG1 -0.0763 17 O -1.7717 -1.2662 0.3554 O.2 1 LIG1 -0.2731 18 O -4.2152 2.8189 2.5099 O.3 1 LIG1 -0.4251 19 C -3.5169 1.6031 2.4416 C.3 1 LIG1 0.2467 20 C -3.5493 3.8652 3.0589 C.2 1 LIG1 0.3068 21 O 4.2207 -2.3472 -3.1640 O.2 1 LIG1 -0.4611 22 O -3.6494 2.3180 -0.2485 O.2 1 LIG1 -0.2434 23 C -1.7109 3.8593 -1.9459 C.3 1 LIG1 0.1182 24 O 3.3030 -2.0789 -0.5124 O.2 1 LIG1 -0.2683 25 C 4.4145 -4.5516 -3.4847 C.ar 1 LIG1 -0.0141 26 O -0.8513 4.9894 -1.9572 O.3 1 LIG1 -0.4460 27 O -2.4806 6.4062 -2.7045 O.2 1 LIG1 -0.2267 28 C 5.3642 -2.5752 -3.8646 C.ar 1 LIG1 0.0926 29 C 5.5313 -3.9110 -4.0891 C.ar 1 LIG1 -0.0232 30 O -2.4084 3.8529 3.5239 O.2 1 LIG1 -0.2511 31 N -0.3100 7.1069 -2.2672 N.am 1 LIG1 -0.2950 32 O 0.3491 -4.4507 -1.7032 O.2 1 LIG1 -0.3964 33 C -4.3829 5.1393 3.0518 C.3 1 LIG1 0.0333 34 C -4.5186 0.4895 2.0711 C.3 1 LIG1 0.0100 35 C -0.5096 -5.4633 -2.1945 C.3 1 LIG1 0.1072 36 H 1.5594 1.0699 0.1340 H 1 LIG1 0.0644 37 H 1.2112 -1.1004 1.0709 H 1 LIG1 0.0622 38 H 0.3009 -2.4413 -1.3792 H 1 LIG1 0.1499 39 H 1.0672 3.1583 -1.9621 H 1 LIG1 0.0424 40 H 0.1670 2.6559 -3.3785 H 1 LIG1 0.0424 41 H -3.1143 1.3891 3.4334 H 1 LIG1 0.1204 42 H -2.1201 3.7072 -2.9456 H 1 LIG1 0.0747 43 H -2.5453 4.0864 -1.2871 H 1 LIG1 0.0747 44 H 4.1947 -5.6090 -3.4652 H 1 LIG1 0.0656 45 H 5.9305 -1.6928 -4.1242 H 1 LIG1 0.1029 46 H 6.3492 -4.3689 -4.6256 H 1 LIG1 0.0649 47 H -0.5126 8.0608 -2.5275 H 1 LIG1 0.1482 48 H 0.5977 6.7973 -1.9530 H 1 LIG1 0.1482 49 H -3.8275 5.9631 3.5003 H 1 LIG1 0.0342 50 H -4.6436 5.4139 2.0295 H 1 LIG1 0.0342 51 H -5.3028 4.9932 3.6180 H 1 LIG1 0.0342 52 H -5.0177 0.6917 1.1242 H 1 LIG1 0.0301 53 H -3.9999 -0.4671 2.0036 H 1 LIG1 0.0301 54 H -5.2806 0.4150 2.8471 H 1 LIG1 0.0301 55 H -1.4155 -5.4977 -1.5894 H 1 LIG1 0.0687 56 H -0.8039 -5.2679 -3.2270 H 1 LIG1 0.0687 57 H -0.0355 -6.4449 -2.1438 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.3829 0.5408 -1.5850 N.am 1 LIG1 -0.2489 2 C -1.7917 -0.7709 -1.4445 C.2 1 LIG1 0.2440 3 C -0.7401 -1.2553 -2.4450 C.3 1 LIG1 0.1286 4 C -0.3009 0.2110 -2.5117 C.3 1 LIG1 0.1042 5 C -1.8502 1.7892 -1.1579 C.2 1 LIG1 0.1255 6 C -2.5946 1.8618 0.1262 C.2 1 LIG1 0.3567 7 N 0.2624 -2.1192 -1.8353 N.am 1 LIG1 -0.2963 8 C 1.3654 -2.5654 -2.4548 C.2 1 LIG1 0.2699 9 C 2.2706 -3.4476 -1.5904 C.2 1 LIG1 0.2059 10 S -0.6054 1.2063 -4.0022 S.3 1 LIG1 -0.1310 11 C -1.6058 2.8876 -1.9258 C.2 1 LIG1 0.0057 12 C 3.6764 -3.4136 -1.9945 C.ar 1 LIG1 0.1612 13 O -1.9921 1.0965 1.0899 O.3 1 LIG1 -0.4206 14 C -0.9655 6.4230 -1.0858 C.2 1 LIG1 0.3980 15 C -0.7948 2.8411 -3.2268 C.3 1 LIG1 0.0220 16 N 1.9423 -4.2107 -0.6166 N.2 1 LIG1 -0.0763 17 O -2.6727 -1.2824 -0.7874 O.2 1 LIG1 -0.2731 18 O -2.8295 2.2155 3.0098 O.3 1 LIG1 -0.4251 19 C -2.5855 0.9912 2.3673 C.3 1 LIG1 0.2467 20 C -1.7372 2.9344 3.3709 C.2 1 LIG1 0.3068 21 O 4.1708 -2.2001 -2.3892 O.2 1 LIG1 -0.4611 22 O -3.6290 2.5146 0.2777 O.2 1 LIG1 -0.2434 23 C -1.9888 4.3182 -1.5506 C.3 1 LIG1 0.1182 24 O 1.6452 -2.2766 -3.6195 O.2 1 LIG1 -0.2683 25 C 4.6808 -4.3450 -2.0152 C.ar 1 LIG1 -0.0141 26 O -0.8330 5.1298 -1.4099 O.3 1 LIG1 -0.4460 27 O -2.0319 7.0046 -0.8924 O.2 1 LIG1 -0.2267 28 C 5.4853 -2.3824 -2.6887 C.ar 1 LIG1 0.0926 29 C 5.8505 -3.6802 -2.4765 C.ar 1 LIG1 -0.0232 30 O -0.5576 2.6128 3.2183 O.2 1 LIG1 -0.2511 31 N 0.2877 6.9880 -1.0058 N.am 1 LIG1 -0.2950 32 O 0.5694 -4.2883 -0.3401 O.2 1 LIG1 -0.3964 33 C -2.1144 4.2589 4.0201 C.3 1 LIG1 0.0333 34 C -3.9129 0.2079 2.2979 C.3 1 LIG1 0.0100 35 C 0.3971 -5.1636 0.7591 C.3 1 LIG1 0.1072 36 H 0.6910 0.4059 -2.0992 H 1 LIG1 0.0644 37 H -1.1430 -1.6278 -3.3880 H 1 LIG1 0.0622 38 H 0.0969 -2.4324 -0.8880 H 1 LIG1 0.1499 39 H 0.2014 3.2342 -3.0227 H 1 LIG1 0.0424 40 H -1.2513 3.5038 -3.9625 H 1 LIG1 0.0424 41 H -1.8813 0.4242 2.9790 H 1 LIG1 0.1204 42 H -2.6218 4.7240 -2.3408 H 1 LIG1 0.0747 43 H -2.5605 4.3797 -0.6283 H 1 LIG1 0.0747 44 H 4.5830 -5.3830 -1.7331 H 1 LIG1 0.0656 45 H 6.0083 -1.5005 -3.0285 H 1 LIG1 0.1029 46 H 6.8354 -4.0971 -2.6272 H 1 LIG1 0.0649 47 H 0.3558 7.9666 -0.7680 H 1 LIG1 0.1482 48 H 1.0898 6.4025 -1.1859 H 1 LIG1 0.1482 49 H -1.2212 4.8035 4.3265 H 1 LIG1 0.0342 50 H -2.6727 4.8776 3.3173 H 1 LIG1 0.0342 51 H -2.7340 4.0867 4.9002 H 1 LIG1 0.0342 52 H -4.6839 0.7632 1.7653 H 1 LIG1 0.0301 53 H -3.7526 -0.7479 1.7984 H 1 LIG1 0.0301 54 H -4.2718 0.0130 3.3086 H 1 LIG1 0.0301 55 H -0.6633 -5.2436 0.9981 H 1 LIG1 0.0687 56 H 0.7653 -6.1651 0.5306 H 1 LIG1 0.0687 57 H 0.9131 -4.7932 1.6464 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2215 1.6297 -0.1495 N.am 1 LIG1 -0.2489 2 C 0.5622 0.7465 0.8545 C.2 1 LIG1 0.2440 3 C 1.7888 0.2648 0.0781 C.3 1 LIG1 0.1286 4 C 1.3573 1.2699 -0.9957 C.3 1 LIG1 0.1042 5 C -0.7240 2.6471 -0.2986 C.2 1 LIG1 0.1255 6 C -2.0491 2.4688 0.3464 C.2 1 LIG1 0.3567 7 N 1.6624 -1.1183 -0.3610 N.am 1 LIG1 -0.2963 8 C 2.5517 -1.7666 -1.1268 C.2 1 LIG1 0.2699 9 C 2.1735 -3.2136 -1.4635 C.2 1 LIG1 0.2059 10 S 2.2894 2.8127 -1.2471 S.3 1 LIG1 -0.1310 11 C -0.4036 3.7499 -1.0289 C.2 1 LIG1 0.0057 12 C 2.8123 -3.7132 -2.6809 C.ar 1 LIG1 0.1612 13 O -2.5292 1.2020 0.1381 O.3 1 LIG1 -0.4206 14 C -2.3865 6.0112 -3.1659 C.2 1 LIG1 0.3980 15 C 0.9328 3.9122 -1.7646 C.3 1 LIG1 0.0220 16 N 1.4214 -4.0170 -0.8089 N.2 1 LIG1 -0.0763 17 O 0.0610 0.5096 1.9323 O.2 1 LIG1 -0.2731 18 O -3.9813 0.9795 1.9888 O.3 1 LIG1 -0.4251 19 C -3.8187 0.8599 0.6013 C.3 1 LIG1 0.2467 20 C -3.3433 0.0526 2.7460 C.2 1 LIG1 0.3068 21 O 2.8842 -2.8433 -3.7347 O.2 1 LIG1 -0.4611 22 O -2.6002 3.3420 1.0191 O.2 1 LIG1 -0.2434 23 C -1.3566 4.9078 -1.3181 C.3 1 LIG1 0.1182 24 O 3.5847 -1.2405 -1.5446 O.2 1 LIG1 -0.2683 25 C 3.3267 -4.9268 -3.0538 C.ar 1 LIG1 -0.0141 26 O -1.6084 5.0202 -2.7103 O.3 1 LIG1 -0.4460 27 O -2.9277 6.8701 -2.4715 O.2 1 LIG1 -0.2267 28 C 3.4772 -3.5088 -4.7624 C.ar 1 LIG1 0.0926 29 C 3.7691 -4.7916 -4.3988 C.ar 1 LIG1 -0.0232 30 O -2.6918 -0.9117 2.3406 O.2 1 LIG1 -0.2511 31 N -2.4771 5.9062 -4.5359 N.am 1 LIG1 -0.2950 32 O 0.9106 -3.5281 0.4025 O.2 1 LIG1 -0.3964 33 C -3.5197 0.3125 4.2356 C.3 1 LIG1 0.0333 34 C -4.9136 1.6999 -0.0926 C.3 1 LIG1 0.0100 35 C 0.0709 -4.5249 0.9549 C.3 1 LIG1 0.1072 36 H 1.0627 0.8209 -1.9462 H 1 LIG1 0.0644 37 H 2.7480 0.5082 0.5374 H 1 LIG1 0.0622 38 H 0.8585 -1.6395 -0.0362 H 1 LIG1 0.1499 39 H 1.2817 4.9397 -1.6586 H 1 LIG1 0.0424 40 H 0.7574 3.7473 -2.8279 H 1 LIG1 0.0424 41 H -3.9673 -0.1854 0.3237 H 1 LIG1 0.1204 42 H -2.3100 4.8120 -0.8042 H 1 LIG1 0.0747 43 H -0.8962 5.8286 -0.9574 H 1 LIG1 0.0747 44 H 3.3796 -5.8070 -2.4299 H 1 LIG1 0.0656 45 H 3.6108 -2.9357 -5.6681 H 1 LIG1 0.1029 46 H 4.2352 -5.5398 -5.0229 H 1 LIG1 0.0649 47 H -3.0339 6.5872 -5.0309 H 1 LIG1 0.1482 48 H -1.9844 5.1531 -4.9926 H 1 LIG1 0.1482 49 H -2.9788 -0.4316 4.8207 H 1 LIG1 0.0342 50 H -3.1372 1.3001 4.4940 H 1 LIG1 0.0342 51 H -4.5747 0.2661 4.5059 H 1 LIG1 0.0342 52 H -4.8942 2.7412 0.2263 H 1 LIG1 0.0301 53 H -4.7862 1.6539 -1.1744 H 1 LIG1 0.0301 54 H -5.8930 1.2910 0.1569 H 1 LIG1 0.0301 55 H -0.3434 -4.1695 1.8984 H 1 LIG1 0.0687 56 H -0.7628 -4.7552 0.2894 H 1 LIG1 0.0687 57 H 0.6243 -5.4435 1.1565 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE CEFUROXIME AXETIL 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9599 0.7289 -0.6791 N.am 1 LIG1 -0.2489 2 C -0.7356 -0.3262 0.1826 C.2 1 LIG1 0.2440 3 C -0.4226 -1.2661 -0.9831 C.3 1 LIG1 0.1286 4 C -0.4742 0.0003 -1.8507 C.3 1 LIG1 0.1042 5 C -1.2106 2.0936 -0.5072 C.2 1 LIG1 0.1255 6 C -2.1509 2.4966 0.5716 C.2 1 LIG1 0.3567 7 N 0.9068 -1.8550 -0.8878 N.am 1 LIG1 -0.2963 8 C 1.4347 -2.6957 -1.7901 C.2 1 LIG1 0.2699 9 C 2.8688 -3.1314 -1.4856 C.2 1 LIG1 0.2059 10 S 1.0228 0.8947 -2.3953 S.3 1 LIG1 -0.1310 11 C -0.5857 2.9930 -1.3173 C.2 1 LIG1 0.0057 12 C 3.6570 -3.4241 -2.6829 C.ar 1 LIG1 0.1612 13 O -3.2124 1.6324 0.6515 O.3 1 LIG1 -0.4206 14 C -1.4066 6.3070 -2.7262 C.2 1 LIG1 0.3980 15 C 0.3506 2.5839 -2.4618 C.3 1 LIG1 0.0220 16 N 3.4192 -3.2955 -0.3422 N.2 1 LIG1 -0.0763 17 O -0.7639 -0.4066 1.3917 O.2 1 LIG1 -0.2731 18 O -3.8436 1.9579 2.9082 O.3 1 LIG1 -0.4251 19 C -4.2547 1.8917 1.5690 C.3 1 LIG1 0.2467 20 C -3.4667 0.7856 3.4760 C.2 1 LIG1 0.3068 21 O 3.4413 -2.6208 -3.7698 O.2 1 LIG1 -0.4611 22 O -1.9540 3.4527 1.3241 O.2 1 LIG1 -0.2434 23 C -0.8124 4.5041 -1.2799 C.3 1 LIG1 0.1182 24 O 0.8326 -3.0686 -2.7986 O.2 1 LIG1 -0.2683 25 C 4.6529 -4.3205 -2.9679 C.ar 1 LIG1 -0.0141 26 O -1.2236 4.9917 -2.5483 O.3 1 LIG1 -0.4460 27 O -1.2484 7.1722 -1.8664 O.2 1 LIG1 -0.2267 28 C 4.2867 -3.0390 -4.7501 C.ar 1 LIG1 0.0926 29 C 5.0534 -4.0794 -4.3112 C.ar 1 LIG1 -0.0232 30 O -3.5023 -0.3315 2.9574 O.2 1 LIG1 -0.2511 31 N -1.7994 6.5254 -4.0278 N.am 1 LIG1 -0.2950 32 O 2.5796 -3.1063 0.7655 O.2 1 LIG1 -0.3964 33 C -2.9734 0.9750 4.9038 C.3 1 LIG1 0.0333 34 C -4.9983 3.2001 1.2231 C.3 1 LIG1 0.0100 35 C 3.3503 -3.3138 1.9347 C.3 1 LIG1 0.1072 36 H -1.2090 -0.0648 -2.6544 H 1 LIG1 0.0644 37 H -1.2159 -1.9779 -1.2173 H 1 LIG1 0.0622 38 H 1.4644 -1.6224 -0.0771 H 1 LIG1 0.1499 39 H 1.1945 3.2731 -2.5027 H 1 LIG1 0.0424 40 H -0.1909 2.6909 -3.4020 H 1 LIG1 0.0424 41 H -4.9576 1.0629 1.4647 H 1 LIG1 0.1204 42 H -1.5585 4.8040 -0.5482 H 1 LIG1 0.0747 43 H 0.1257 4.9829 -0.9955 H 1 LIG1 0.0747 44 H 5.0450 -5.0632 -2.2887 H 1 LIG1 0.0656 45 H 4.2194 -2.4953 -5.6809 H 1 LIG1 0.1029 46 H 5.8107 -4.5969 -4.8814 H 1 LIG1 0.0649 47 H -1.9780 7.4750 -4.3195 H 1 LIG1 0.1482 48 H -1.8945 5.7287 -4.6400 H 1 LIG1 0.1482 49 H -2.6531 0.0231 5.3276 H 1 LIG1 0.0342 50 H -2.1285 1.6636 4.9228 H 1 LIG1 0.0342 51 H -3.7685 1.3824 5.5283 H 1 LIG1 0.0342 52 H -4.3826 4.0800 1.4057 H 1 LIG1 0.0301 53 H -5.3032 3.1874 0.1764 H 1 LIG1 0.0301 54 H -5.8923 3.2809 1.8418 H 1 LIG1 0.0301 55 H 2.7225 -3.1725 2.8144 H 1 LIG1 0.0687 56 H 3.7531 -4.3274 1.9700 H 1 LIG1 0.0687 57 H 4.1772 -2.6044 1.9962 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 17 2 5 2 3 1 6 3 4 1 7 3 7 1 8 3 37 1 9 4 10 1 10 4 36 1 11 5 6 1 12 5 11 2 13 6 13 1 14 6 22 2 15 7 8 am 16 7 38 1 17 8 9 1 18 8 24 2 19 9 12 1 20 9 16 2 21 10 15 1 22 11 15 1 23 11 23 1 24 12 21 ar 25 12 25 ar 26 13 19 1 27 14 26 1 28 14 27 2 29 14 31 am 30 15 39 1 31 15 40 1 32 16 32 1 33 18 19 1 34 18 20 1 35 19 34 1 36 19 41 1 37 20 30 2 38 20 33 1 39 21 28 ar 40 23 26 1 41 23 42 1 42 23 43 1 43 25 29 ar 44 25 44 1 45 28 29 ar 46 28 45 1 47 29 46 1 48 31 47 1 49 31 48 1 50 32 35 1 51 33 49 1 52 33 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1700 1.7054 0.7797 S.3 1 LIG1 -0.1270 2 O 2.5208 -1.7318 2.5804 O.2 1 LIG1 -0.2731 3 O 2.1518 0.5976 -1.8670 O.3 1 LIG1 -0.4793 4 OXT 4.3060 0.4528 -1.2116 O.2 1 LIG1 -0.2489 5 N 1.7554 -0.2631 0.8984 N.am 1 LIG1 -0.2703 6 N -0.2269 -0.4666 3.1556 N.2 1 LIG1 -0.2611 7 N -2.0506 0.3845 4.4241 N.pl3 1 LIG1 -0.3214 8 C 0.3215 -0.1186 0.7253 C.3 1 LIG1 0.1045 9 C 1.9605 2.0863 0.9334 C.3 1 LIG1 0.0417 10 CA 2.7147 0.7632 0.5634 C.3 1 LIG1 0.1380 11 CA 0.1355 -1.0966 1.9013 C.3 1 LIG1 0.1557 12 C 1.6700 -1.1875 1.9100 C.2 1 LIG1 0.2445 13 C 2.3228 3.3028 0.0554 C.3 1 LIG1 -0.0484 14 C 2.2482 2.4442 2.4043 C.3 1 LIG1 -0.0484 15 C 3.1238 0.5948 -0.9090 C.2 1 LIG1 0.3269 16 C -1.4875 -0.2421 3.3172 C.2 1 LIG1 0.0793 17 C -3.5006 0.3805 4.5955 C.3 1 LIG1 0.0130 18 C -1.2161 1.0758 5.4111 C.3 1 LIG1 0.0130 19 C -4.1481 1.6376 3.9902 C.3 1 LIG1 -0.0372 20 C -1.8976 2.2383 6.1588 C.3 1 LIG1 -0.0372 21 C -4.0218 2.8868 4.8762 C.3 1 LIG1 -0.0516 22 C -2.5774 3.2692 5.2408 C.3 1 LIG1 -0.0516 23 H -0.0314 -0.5179 -0.2268 H 1 LIG1 0.0643 24 HA 3.6093 0.6480 1.1774 H 1 LIG1 0.0631 25 HA -0.4029 -2.0172 1.6679 H 1 LIG1 0.0669 26 H 3.3957 3.4971 0.0710 H 1 LIG1 0.0244 27 H 2.0210 3.1661 -0.9830 H 1 LIG1 0.0244 28 H 1.8216 4.2040 0.4101 H 1 LIG1 0.0244 29 H 3.3051 2.6634 2.5587 H 1 LIG1 0.0244 30 H 1.6804 3.3209 2.7176 H 1 LIG1 0.0244 31 H 1.9805 1.6290 3.0772 H 1 LIG1 0.0244 32 H -2.2150 -0.5261 2.5531 H 1 LIG1 0.0995 33 H -3.9149 -0.5036 4.1082 H 1 LIG1 0.0464 34 H -3.7602 0.2785 5.6495 H 1 LIG1 0.0464 35 H -0.8506 0.3424 6.1306 H 1 LIG1 0.0464 36 H -0.3333 1.4768 4.9103 H 1 LIG1 0.0464 37 H -3.7345 1.8344 3.0000 H 1 LIG1 0.0280 38 H -5.2093 1.4409 3.8352 H 1 LIG1 0.0280 39 H -2.6098 1.8589 6.8923 H 1 LIG1 0.0280 40 H -1.1296 2.7464 6.7427 H 1 LIG1 0.0280 41 H -4.4887 3.7264 4.3602 H 1 LIG1 0.0266 42 H -4.5995 2.7429 5.7901 H 1 LIG1 0.0266 43 H -2.6077 4.2260 5.7631 H 1 LIG1 0.0266 44 H -1.9818 3.4365 4.3423 H 1 LIG1 0.0266 45 H 2.5081 0.4831 -2.7343 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3687 2.2656 -0.3112 S.3 1 LIG1 -0.1270 2 O 1.9849 -1.3643 1.9580 O.2 1 LIG1 -0.2731 3 O 3.9799 -0.6189 -0.2137 O.3 1 LIG1 -0.4793 4 OXT 5.1851 1.0425 0.7156 O.2 1 LIG1 -0.2489 5 N 1.7583 0.8956 1.2783 N.am 1 LIG1 -0.2703 6 N -0.6149 -0.0472 3.0206 N.2 1 LIG1 -0.2611 7 N -2.5343 0.2969 4.3871 N.pl3 1 LIG1 -0.3214 8 C 0.4333 1.4754 1.3304 C.3 1 LIG1 0.1045 9 C 2.1254 2.0007 -0.7902 C.3 1 LIG1 0.0417 10 CA 2.8320 1.4912 0.5114 C.3 1 LIG1 0.1380 11 CA -0.1081 0.0779 1.6696 C.3 1 LIG1 0.1557 12 C 1.3682 -0.3466 1.7260 C.2 1 LIG1 0.2445 13 C 2.1244 0.9889 -1.9550 C.3 1 LIG1 -0.0484 14 C 2.7478 3.3262 -1.2592 C.3 1 LIG1 -0.0484 15 C 4.0926 0.6213 0.3435 C.2 1 LIG1 0.3269 16 C -1.8419 0.3208 3.1804 C.2 1 LIG1 0.0793 17 C -3.9812 0.4954 4.3921 C.3 1 LIG1 0.0130 18 C -1.8413 0.0485 5.6545 C.3 1 LIG1 0.0130 19 C -4.3544 1.9578 4.6874 C.3 1 LIG1 -0.0372 20 C -2.5391 0.5965 6.9149 C.3 1 LIG1 -0.0372 21 C -4.2874 2.3234 6.1783 C.3 1 LIG1 -0.0516 22 C -2.9165 2.0859 6.8334 C.3 1 LIG1 -0.0516 23 H 0.3234 2.2113 2.1296 H 1 LIG1 0.0643 24 HA 3.1365 2.3604 1.0961 H 1 LIG1 0.0631 25 HA -0.7130 -0.3958 0.8935 H 1 LIG1 0.0669 26 H 3.1272 0.8171 -2.3468 H 1 LIG1 0.0244 27 H 1.7126 0.0272 -1.6468 H 1 LIG1 0.0244 28 H 1.5170 1.3498 -2.7856 H 1 LIG1 0.0244 29 H 3.7970 3.1971 -1.5270 H 1 LIG1 0.0244 30 H 2.2289 3.7194 -2.1340 H 1 LIG1 0.0244 31 H 2.6967 4.0868 -0.4795 H 1 LIG1 0.0244 32 H -2.4316 0.6993 2.3420 H 1 LIG1 0.0995 33 H -4.3853 0.2159 3.4178 H 1 LIG1 0.0464 34 H -4.4564 -0.1787 5.1052 H 1 LIG1 0.0464 35 H -1.6888 -1.0260 5.7607 H 1 LIG1 0.0464 36 H -0.8464 0.4937 5.6040 H 1 LIG1 0.0464 37 H -3.7260 2.6320 4.1039 H 1 LIG1 0.0280 38 H -5.3748 2.1311 4.3445 H 1 LIG1 0.0280 39 H -3.4166 -0.0024 7.1608 H 1 LIG1 0.0280 40 H -1.8552 0.4581 7.7528 H 1 LIG1 0.0280 41 H -4.5536 3.3750 6.2900 H 1 LIG1 0.0266 42 H -5.0501 1.7655 6.7231 H 1 LIG1 0.0266 43 H -2.9583 2.4850 7.8474 H 1 LIG1 0.0266 44 H -2.1385 2.6524 6.3200 H 1 LIG1 0.0266 45 H 4.8094 -1.0690 -0.2515 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.3140 1.7396 0.4781 S.3 1 LIG1 -0.1270 2 O 2.2428 -1.8391 1.7743 O.2 1 LIG1 -0.2731 3 O 4.0775 0.5396 1.4227 O.3 1 LIG1 -0.4793 4 OXT 4.4582 0.6160 -0.7963 O.2 1 LIG1 -0.2489 5 N 1.2849 -0.2138 0.3384 N.am 1 LIG1 -0.2703 6 N -0.3367 -0.4988 2.8281 N.2 1 LIG1 -0.2611 7 N -1.9205 0.3398 4.3927 N.pl3 1 LIG1 -0.3214 8 C -0.1581 -0.0794 0.3546 C.3 1 LIG1 0.1045 9 C 1.4707 2.1534 0.3427 C.3 1 LIG1 0.0417 10 CA 2.1508 0.8360 -0.1586 C.3 1 LIG1 0.1380 11 CA -0.1882 -1.0927 1.5137 C.3 1 LIG1 0.1557 12 C 1.3264 -1.2152 1.2835 C.2 1 LIG1 0.2445 13 C 1.6721 3.2900 -0.6730 C.3 1 LIG1 -0.0484 14 C 1.9291 2.6177 1.7411 C.3 1 LIG1 -0.0484 15 C 3.6537 0.6580 0.1314 C.2 1 LIG1 0.3269 16 C -1.5514 -0.2600 3.1931 C.2 1 LIG1 0.0793 17 C -3.3257 0.3562 4.7888 C.3 1 LIG1 0.0130 18 C -0.9272 0.9859 5.2556 C.3 1 LIG1 0.0130 19 C -4.0318 1.6420 4.3256 C.3 1 LIG1 -0.0372 20 C -1.4576 2.1384 6.1303 C.3 1 LIG1 -0.0372 21 C -3.7406 2.8623 5.2130 C.3 1 LIG1 -0.0516 22 C -2.2487 3.2076 5.3566 C.3 1 LIG1 -0.0516 23 H -0.6256 -0.4550 -0.5571 H 1 LIG1 0.0643 24 HA 2.0424 0.7906 -1.2431 H 1 LIG1 0.0631 25 HA -0.7806 -1.9927 1.3377 H 1 LIG1 0.0669 26 H 2.7282 3.5373 -0.7854 H 1 LIG1 0.0244 27 H 1.2903 3.0156 -1.6569 H 1 LIG1 0.0244 28 H 1.1515 4.1959 -0.3611 H 1 LIG1 0.0244 29 H 2.9668 2.9517 1.7402 H 1 LIG1 0.0244 30 H 1.3262 3.4561 2.0914 H 1 LIG1 0.0244 31 H 1.8313 1.8195 2.4780 H 1 LIG1 0.0244 32 H -2.3956 -0.5080 2.5454 H 1 LIG1 0.0995 33 H -3.8303 -0.5056 4.3491 H 1 LIG1 0.0464 34 H -3.4200 0.2278 5.8674 H 1 LIG1 0.0464 35 H -0.4717 0.2249 5.8899 H 1 LIG1 0.0464 36 H -0.1236 1.3849 4.6344 H 1 LIG1 0.0464 37 H -3.7739 1.8602 3.2883 H 1 LIG1 0.0280 38 H -5.1083 1.4689 4.3341 H 1 LIG1 0.0280 39 H -2.0552 1.7510 6.9560 H 1 LIG1 0.0280 40 H -0.5967 2.6154 6.5999 H 1 LIG1 0.0280 41 H -4.2633 3.7249 4.7985 H 1 LIG1 0.0266 42 H -4.1717 2.7025 6.2021 H 1 LIG1 0.0266 43 H -2.1756 4.1494 5.9015 H 1 LIG1 0.0266 44 H -1.7969 3.3898 4.3805 H 1 LIG1 0.0266 45 H 5.0122 0.4175 1.4814 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6491 2.3766 -0.2980 S.3 1 LIG1 -0.1270 2 O 1.1381 -1.9227 1.0370 O.2 1 LIG1 -0.2731 3 O 3.4620 2.4640 1.8050 O.3 1 LIG1 -0.4793 4 OXT 4.9396 0.8825 1.1675 O.2 1 LIG1 -0.2489 5 N 1.5961 0.3913 0.9358 N.am 1 LIG1 -0.2703 6 N -0.8913 -0.1715 2.6420 N.2 1 LIG1 -0.2611 7 N -2.5559 0.4131 4.2411 N.pl3 1 LIG1 -0.3214 8 C 0.4993 1.3093 1.1748 C.3 1 LIG1 0.1045 9 C 2.1828 1.6264 -0.9822 C.3 1 LIG1 0.0417 10 CA 2.7652 0.7190 0.1554 C.3 1 LIG1 0.1380 11 CA -0.4265 0.0876 1.2948 C.3 1 LIG1 0.1557 12 C 0.8518 -0.7476 1.1172 C.2 1 LIG1 0.2445 13 C 1.7904 0.7445 -2.1827 C.3 1 LIG1 -0.0484 14 C 3.1378 2.7320 -1.4806 C.3 1 LIG1 -0.0484 15 C 3.8117 1.3616 1.0804 C.2 1 LIG1 0.3269 16 C -1.9399 0.4931 2.9960 C.2 1 LIG1 0.0793 17 C -3.8726 1.0146 4.4340 C.3 1 LIG1 0.0130 18 C -1.9185 -0.2887 5.3590 C.3 1 LIG1 0.0130 19 C -3.7716 2.4244 5.0399 C.3 1 LIG1 -0.0372 20 C -2.3636 0.1556 6.7662 C.3 1 LIG1 -0.0372 21 C -3.5344 2.4287 6.5580 C.3 1 LIG1 -0.0516 22 C -2.2741 1.6722 7.0098 C.3 1 LIG1 -0.0516 23 H 0.6160 1.8833 2.0961 H 1 LIG1 0.0643 24 HA 3.1977 -0.1915 -0.2625 H 1 LIG1 0.0631 25 HA -1.1785 -0.0137 0.5096 H 1 LIG1 0.0669 26 H 2.6640 0.2591 -2.6190 H 1 LIG1 0.0244 27 H 1.0896 -0.0393 -1.8934 H 1 LIG1 0.0244 28 H 1.3140 1.3322 -2.9681 H 1 LIG1 0.0244 29 H 4.0862 2.3135 -1.8191 H 1 LIG1 0.0244 30 H 2.7021 3.2759 -2.3193 H 1 LIG1 0.0244 31 H 3.3525 3.4701 -0.7079 H 1 LIG1 0.0244 32 H -2.4203 1.1964 2.3115 H 1 LIG1 0.0995 33 H -4.3829 1.0778 3.4715 H 1 LIG1 0.0464 34 H -4.4999 0.3704 5.0507 H 1 LIG1 0.0464 35 H -2.0951 -1.3584 5.2418 H 1 LIG1 0.0464 36 H -0.8384 -0.1492 5.2913 H 1 LIG1 0.0464 37 H -2.9931 2.9969 4.5337 H 1 LIG1 0.0280 38 H -4.7047 2.9535 4.8442 H 1 LIG1 0.0280 39 H -3.3704 -0.2029 6.9830 H 1 LIG1 0.0280 40 H -1.7196 -0.3494 7.4868 H 1 LIG1 0.0280 41 H -3.4638 3.4633 6.8953 H 1 LIG1 0.0266 42 H -4.4069 2.0118 7.0625 H 1 LIG1 0.0266 43 H -2.1502 1.8407 8.0801 H 1 LIG1 0.0266 44 H -1.3830 2.0860 6.5360 H 1 LIG1 0.0266 45 H 4.1731 2.7751 2.3434 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7866 1.2507 -1.3233 S.3 1 LIG1 -0.1270 2 O 1.9647 1.6368 3.0295 O.2 1 LIG1 -0.2731 3 O 2.2314 -1.8618 -0.5702 O.3 1 LIG1 -0.4793 4 OXT 4.2492 -1.5532 0.3912 O.2 1 LIG1 -0.2489 5 N 1.6741 0.5772 0.9393 N.am 1 LIG1 -0.2703 6 N -1.0140 0.7897 2.4074 N.2 1 LIG1 -0.2611 7 N -2.5235 1.0511 4.2311 N.pl3 1 LIG1 -0.3214 8 C 0.3555 0.6235 0.3361 C.3 1 LIG1 0.1045 9 C 2.6139 1.2464 -1.1144 C.3 1 LIG1 0.0417 10 CA 2.8982 0.4251 0.1899 C.3 1 LIG1 0.1380 11 CA -0.1020 1.4880 1.5193 C.3 1 LIG1 0.1557 12 C 1.3221 1.2722 2.0686 C.2 1 LIG1 0.2445 13 C 3.2923 0.6954 -2.3868 C.3 1 LIG1 -0.0484 14 C 3.0760 2.7013 -0.9078 C.3 1 LIG1 -0.0484 15 C 3.1836 -1.0750 0.0102 C.2 1 LIG1 0.3269 16 C -1.6195 1.5213 3.2836 C.2 1 LIG1 0.0793 17 C -3.3303 2.0017 4.9916 C.3 1 LIG1 0.0130 18 C -2.6967 -0.3850 4.4673 C.3 1 LIG1 0.0130 19 C -2.6975 2.3223 6.3560 C.3 1 LIG1 -0.0372 20 C -3.2348 -0.7719 5.8588 C.3 1 LIG1 -0.0372 21 C -2.9449 1.2424 7.4207 C.3 1 LIG1 -0.0516 22 C -2.4508 -0.1615 7.0335 C.3 1 LIG1 -0.0516 23 H -0.1246 -0.3554 0.2794 H 1 LIG1 0.0643 24 HA 3.7289 0.8625 0.7461 H 1 LIG1 0.0631 25 HA -0.3776 2.5105 1.2512 H 1 LIG1 0.0669 26 H 4.3716 0.6110 -2.2557 H 1 LIG1 0.0244 27 H 2.9096 -0.2864 -2.6655 H 1 LIG1 0.0244 28 H 3.1165 1.3523 -3.2392 H 1 LIG1 0.0244 29 H 4.1551 2.7564 -0.7611 H 1 LIG1 0.0244 30 H 2.8290 3.3225 -1.7694 H 1 LIG1 0.0244 31 H 2.6027 3.1532 -0.0356 H 1 LIG1 0.0244 32 H -1.4405 2.5974 3.3433 H 1 LIG1 0.0995 33 H -3.4290 2.9261 4.4201 H 1 LIG1 0.0464 34 H -4.3473 1.6279 5.1128 H 1 LIG1 0.0464 35 H -3.3568 -0.7852 3.6971 H 1 LIG1 0.0464 36 H -1.7346 -0.8818 4.3320 H 1 LIG1 0.0464 37 H -1.6277 2.5028 6.2419 H 1 LIG1 0.0280 38 H -3.1195 3.2584 6.7225 H 1 LIG1 0.0280 39 H -4.2941 -0.5273 5.9440 H 1 LIG1 0.0280 40 H -3.1857 -1.8584 5.9372 H 1 LIG1 0.0280 41 H -2.4521 1.5467 8.3446 H 1 LIG1 0.0266 42 H -4.0097 1.1997 7.6533 H 1 LIG1 0.0266 43 H -2.5745 -0.8094 7.9019 H 1 LIG1 0.0266 44 H -1.3816 -0.1500 6.8178 H 1 LIG1 0.0266 45 H 2.5031 -2.7646 -0.6269 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7658 -1.5132 0.4400 S.3 1 LIG1 -0.1270 2 O 1.0334 3.0015 1.1347 O.2 1 LIG1 -0.2731 3 O 3.6622 1.7779 1.9832 O.3 1 LIG1 -0.4793 4 OXT 4.8075 1.5200 0.0608 O.2 1 LIG1 -0.2489 5 N 1.3911 0.9087 0.0789 N.am 1 LIG1 -0.2703 6 N -1.0067 0.7380 1.8614 N.2 1 LIG1 -0.2611 7 N -2.3559 1.2596 3.7506 N.pl3 1 LIG1 -0.3214 8 C 0.2211 0.1047 -0.2149 C.3 1 LIG1 0.1045 9 C 2.4904 -1.0429 0.8668 C.3 1 LIG1 0.0417 10 CA 2.7185 0.3345 0.1592 C.3 1 LIG1 0.1380 11 CA -0.6279 1.1526 0.5211 C.3 1 LIG1 0.1557 12 C 0.6875 1.9463 0.6482 C.2 1 LIG1 0.2445 13 C 2.5727 -0.9911 2.4068 C.3 1 LIG1 -0.0484 14 C 3.4718 -2.0981 0.3306 C.3 1 LIG1 -0.0484 15 C 3.8132 1.2554 0.7321 C.2 1 LIG1 0.3269 16 C -1.8770 1.4790 2.4629 C.2 1 LIG1 0.0793 17 C -3.5072 2.0185 4.2317 C.3 1 LIG1 0.0130 18 C -1.7324 0.2679 4.6318 C.3 1 LIG1 0.0130 19 C -3.0770 3.2561 5.0368 C.3 1 LIG1 -0.0372 20 C -1.9173 0.5092 6.1427 C.3 1 LIG1 -0.0372 21 C -2.6641 2.9398 6.4826 C.3 1 LIG1 -0.0516 22 C -1.5204 1.9197 6.6119 C.3 1 LIG1 -0.0516 23 H 0.0065 0.0480 -1.2833 H 1 LIG1 0.0643 24 HA 2.9961 0.1404 -0.8778 H 1 LIG1 0.0631 25 HA -1.4220 1.5959 -0.0837 H 1 LIG1 0.0669 26 H 3.5849 -0.7841 2.7545 H 1 LIG1 0.0244 27 H 1.9115 -0.2259 2.8157 H 1 LIG1 0.0244 28 H 2.2750 -1.9437 2.8460 H 1 LIG1 0.0244 29 H 4.5043 -1.8274 0.5537 H 1 LIG1 0.0244 30 H 3.2827 -3.0758 0.7749 H 1 LIG1 0.0244 31 H 3.3850 -2.2080 -0.7508 H 1 LIG1 0.0244 32 H -2.2954 2.3659 1.9815 H 1 LIG1 0.0995 33 H -4.1061 2.3405 3.3782 H 1 LIG1 0.0464 34 H -4.1655 1.3803 4.8216 H 1 LIG1 0.0464 35 H -2.1174 -0.7182 4.3701 H 1 LIG1 0.0464 36 H -0.6607 0.2399 4.4279 H 1 LIG1 0.0464 37 H -2.2721 3.7805 4.5199 H 1 LIG1 0.0280 38 H -3.9132 3.9550 5.0714 H 1 LIG1 0.0280 39 H -2.9401 0.2839 6.4466 H 1 LIG1 0.0280 40 H -1.2969 -0.2178 6.6677 H 1 LIG1 0.0280 41 H -2.3639 3.8686 6.9688 H 1 LIG1 0.0266 42 H -3.5322 2.5822 7.0378 H 1 LIG1 0.0266 43 H -1.2404 1.8648 7.6645 H 1 LIG1 0.0266 44 H -0.6314 2.2652 6.0827 H 1 LIG1 0.0266 45 H 4.3823 2.3394 2.2243 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9115 2.3570 -1.0223 S.3 1 LIG1 -0.1270 2 O 1.6401 -0.0691 2.7849 O.2 1 LIG1 -0.2731 3 O 4.0545 -0.3903 0.9658 O.3 1 LIG1 -0.4793 4 OXT 3.4350 -2.0105 -0.4720 O.2 1 LIG1 -0.2489 5 N 1.1097 0.3757 0.5172 N.am 1 LIG1 -0.2703 6 N -1.1720 1.2670 2.4057 N.2 1 LIG1 -0.2611 7 N -2.4581 1.4323 4.4036 N.pl3 1 LIG1 -0.3214 8 C 0.0793 1.3593 0.2574 C.3 1 LIG1 0.1045 9 C 2.3741 1.2711 -1.2812 C.3 1 LIG1 0.0417 10 CA 2.0478 -0.0471 -0.5011 C.3 1 LIG1 0.1380 11 CA 0.0640 1.6706 1.7597 C.3 1 LIG1 0.1557 12 C 1.0503 0.4930 1.8870 C.2 1 LIG1 0.2445 13 C 2.5546 0.9811 -2.7804 C.3 1 LIG1 -0.0484 14 C 3.6024 2.0400 -0.7514 C.3 1 LIG1 -0.0484 15 C 3.2356 -0.8926 -0.0029 C.2 1 LIG1 0.3269 16 C -1.3507 1.7072 3.6073 C.2 1 LIG1 0.0793 17 C -2.6655 2.1884 5.6357 C.3 1 LIG1 0.0130 18 C -3.4343 0.4090 4.0185 C.3 1 LIG1 0.0130 19 C -2.1129 1.4422 6.8616 C.3 1 LIG1 -0.0372 20 C -4.2425 -0.2105 5.1754 C.3 1 LIG1 -0.0372 21 C -3.0381 0.3283 7.3754 C.3 1 LIG1 -0.0516 22 C -3.3824 -0.7480 6.3324 C.3 1 LIG1 -0.0516 23 H -0.8445 0.9181 -0.1222 H 1 LIG1 0.0643 24 HA 1.4654 -0.6956 -1.1572 H 1 LIG1 0.0631 25 HA 0.4439 2.6613 2.0200 H 1 LIG1 0.0669 26 H 3.4036 0.3196 -2.9555 H 1 LIG1 0.0244 27 H 1.6700 0.5023 -3.2016 H 1 LIG1 0.0244 28 H 2.7285 1.8989 -3.3429 H 1 LIG1 0.0244 29 H 4.5302 1.4932 -0.9213 H 1 LIG1 0.0244 30 H 3.7060 3.0033 -1.2519 H 1 LIG1 0.0244 31 H 3.5175 2.2382 0.3177 H 1 LIG1 0.0244 32 H -0.6047 2.3386 4.0954 H 1 LIG1 0.0995 33 H -2.1643 3.1542 5.5525 H 1 LIG1 0.0464 34 H -3.7222 2.4225 5.7667 H 1 LIG1 0.0464 35 H -4.1179 0.8409 3.2868 H 1 LIG1 0.0464 36 H -2.9114 -0.4002 3.5063 H 1 LIG1 0.0464 37 H -1.1225 1.0405 6.6431 H 1 LIG1 0.0280 38 H -1.9708 2.1604 7.6696 H 1 LIG1 0.0280 39 H -4.9817 0.4975 5.5517 H 1 LIG1 0.0280 40 H -4.8227 -1.0364 4.7627 H 1 LIG1 0.0280 41 H -2.5621 -0.1507 8.2317 H 1 LIG1 0.0266 42 H -3.9595 0.7696 7.7576 H 1 LIG1 0.0266 43 H -3.9419 -1.5355 6.8386 H 1 LIG1 0.0266 44 H -2.4768 -1.2214 5.9509 H 1 LIG1 0.0266 45 H 4.7365 -0.9980 1.2058 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE AMDINOCILLIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8857 0.7609 2.3254 S.3 1 LIG1 -0.1270 2 O -0.9680 0.4708 -0.0340 O.2 1 LIG1 -0.2731 3 O 3.9532 -0.2648 -0.8368 O.3 1 LIG1 -0.4793 4 OXT 3.0743 1.0797 -2.4214 O.2 1 LIG1 -0.2489 5 N 1.3480 0.2702 0.3774 N.am 1 LIG1 -0.2703 6 N -0.1901 0.1710 2.9721 N.2 1 LIG1 -0.2611 7 N -1.9951 0.6091 4.4593 N.pl3 1 LIG1 -0.3214 8 C 1.7641 -0.4648 1.5584 C.3 1 LIG1 0.1045 9 C 2.7754 2.0381 1.0087 C.3 1 LIG1 0.0417 10 CA 2.1242 1.3273 -0.2271 C.3 1 LIG1 0.1380 11 CA 0.2782 -0.6780 1.8901 C.3 1 LIG1 0.1557 12 C 0.0039 0.0745 0.5727 C.2 1 LIG1 0.2445 13 C 1.8395 3.1574 1.5043 C.3 1 LIG1 -0.0484 14 C 4.1678 2.6487 0.7424 C.3 1 LIG1 -0.0484 15 C 3.0896 0.7077 -1.2507 C.2 1 LIG1 0.3269 16 C -1.3654 -0.0944 3.4374 C.2 1 LIG1 0.0793 17 C -3.2125 0.0723 5.0613 C.3 1 LIG1 0.0130 18 C -1.4493 1.8763 4.9543 C.3 1 LIG1 0.0130 19 C -4.4761 0.6705 4.4205 C.3 1 LIG1 -0.0372 20 C -2.4672 2.8289 5.6114 C.3 1 LIG1 -0.0372 21 C -4.8246 2.0753 4.9364 C.3 1 LIG1 -0.0516 22 C -3.7099 3.1185 4.7517 C.3 1 LIG1 -0.0516 23 H 2.2904 -1.3898 1.3175 H 1 LIG1 0.0643 24 HA 1.4634 2.0135 -0.7592 H 1 LIG1 0.0631 25 HA -0.0277 -1.7254 1.9381 H 1 LIG1 0.0669 26 H 1.7223 3.9373 0.7514 H 1 LIG1 0.0244 27 H 0.8452 2.7765 1.7397 H 1 LIG1 0.0244 28 H 2.2277 3.6278 2.4082 H 1 LIG1 0.0244 29 H 4.1390 3.3526 -0.0901 H 1 LIG1 0.0244 30 H 4.5308 3.1901 1.6166 H 1 LIG1 0.0244 31 H 4.9145 1.8883 0.5140 H 1 LIG1 0.0244 32 H -1.9647 -0.9120 3.0301 H 1 LIG1 0.0995 33 H -3.2283 -1.0113 4.9329 H 1 LIG1 0.0464 34 H -3.2090 0.2349 6.1394 H 1 LIG1 0.0464 35 H -0.6480 1.6556 5.6602 H 1 LIG1 0.0464 36 H -0.9842 2.4082 4.1228 H 1 LIG1 0.0464 37 H -4.3789 0.6801 3.3340 H 1 LIG1 0.0280 38 H -5.3191 0.0140 4.6378 H 1 LIG1 0.0280 39 H -2.7649 2.4576 6.5926 H 1 LIG1 0.0280 40 H -1.9538 3.7709 5.8064 H 1 LIG1 0.0280 41 H -5.7203 2.4221 4.4202 H 1 LIG1 0.0266 42 H -5.0947 2.0174 5.9916 H 1 LIG1 0.0266 43 H -4.1106 4.0896 5.0445 H 1 LIG1 0.0266 44 H -3.4368 3.2116 3.6998 H 1 LIG1 0.0266 45 H 4.4969 -0.5801 -1.5419 H 1 LIG1 0.2951 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 45 1 6 4 15 2 7 5 8 1 8 5 10 1 9 5 12 am 10 6 16 2 11 6 11 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 11 1 16 8 23 1 17 9 10 1 18 9 13 1 19 9 14 1 20 10 15 1 21 10 24 1 22 11 12 1 23 11 25 1 24 13 26 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 16 32 1 31 17 19 1 32 17 33 1 33 17 34 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 21 1 38 19 37 1 39 19 38 1 40 20 22 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3404 1.6544 0.1548 N.am 1 LIG1 -0.2490 2 C 0.9974 2.7733 -0.3160 C.2 1 LIG1 0.2440 3 CA -0.1193 3.6951 0.1916 C.3 1 LIG1 0.1284 4 C -0.8589 2.3974 0.5390 C.3 1 LIG1 0.1042 5 C -1.2825 -4.4545 0.8229 C.ar 1 LIG1 0.2112 6 CA 0.5520 0.2755 0.0532 C.2 1 LIG1 0.1228 7 N -2.3863 -5.1512 1.1193 N.ar 1 LIG1 -0.1962 8 N -0.4766 -5.1663 0.0455 N.ar 1 LIG1 -0.1015 9 N -1.1512 -6.3607 -0.1255 N.ar 1 LIG1 -0.0221 10 N -2.2872 -6.3572 0.5099 N.ar 1 LIG1 -0.0416 11 N -0.7851 4.4406 -0.8691 N.am 1 LIG1 -0.2993 12 S -2.2041 1.7266 -0.4952 S.3 1 LIG1 -0.1311 13 C -0.5177 -0.5512 -0.1266 C.2 1 LIG1 -0.0211 14 C -0.3512 5.5971 -1.3915 C.2 1 LIG1 0.2468 15 C -1.1576 6.1710 -2.5632 C.3 1 LIG1 0.1558 16 C 1.9247 -0.2165 0.1913 C.2 1 LIG1 0.3514 17 S -0.9790 -2.8200 1.4038 S.3 1 LIG1 -0.0801 18 C -1.9681 -0.0470 -0.1666 C.3 1 LIG1 0.0196 19 O 2.0436 2.9074 -0.9137 O.2 1 LIG1 -0.2731 20 C -0.4582 -2.0785 -0.1688 C.3 1 LIG1 0.0253 21 C -1.1284 5.2012 -3.7415 C.ar 1 LIG1 -0.0103 22 O 0.6444 6.1901 -0.9779 O.2 1 LIG1 -0.2726 23 O 2.6140 0.4468 1.1655 O.3 1 LIG1 -0.4763 24 OXT 2.4561 -1.0881 -0.4927 O.2 1 LIG1 -0.2437 25 C -2.1314 4.2176 -3.9063 C.ar 1 LIG1 -0.0557 26 C -0.0731 5.2732 -4.6769 C.ar 1 LIG1 -0.0557 27 C -3.5574 -4.8050 1.9001 C.3 1 LIG1 0.1889 28 C -1.0215 3.3998 -5.9188 C.ar 1 LIG1 -0.0617 29 C -0.0198 4.3765 -5.7618 C.ar 1 LIG1 -0.0614 30 C -2.0769 3.3204 -4.9904 C.ar 1 LIG1 -0.0614 31 O -2.4667 6.4841 -2.1259 O.3 1 LIG1 -0.3779 32 S -4.7565 -3.8337 0.8937 S.O2 1 LIG1 0.1002 33 O -4.0400 -2.8900 0.0222 O.2 1 LIG1 -0.1456 34 O -5.3454 -5.0673 -0.0827 O.3 1 LIG1 -0.2524 35 O -5.8659 -3.3925 1.7515 O.2 1 LIG1 -0.1456 36 H -1.0963 2.3121 1.6005 H 1 LIG1 0.0644 37 HA 0.1312 4.2875 1.0729 H 1 LIG1 0.0622 38 H -1.6143 4.0240 -1.2686 H 1 LIG1 0.1496 39 H -0.6948 7.1073 -2.8793 H 1 LIG1 0.0741 40 H -2.4375 -0.2776 0.7899 H 1 LIG1 0.0423 41 H -2.5263 -0.5915 -0.9285 H 1 LIG1 0.0423 42 H -1.1278 -2.4243 -0.9572 H 1 LIG1 0.0427 43 H 0.5155 -2.4813 -0.4303 H 1 LIG1 0.0427 44 H 3.5107 0.1560 1.2259 H 1 LIG1 0.2954 45 H -2.9443 4.1408 -3.1990 H 1 LIG1 0.0621 46 H 0.7036 6.0152 -4.5618 H 1 LIG1 0.0621 47 H -4.0444 -5.7035 2.2790 H 1 LIG1 0.0779 48 H -3.2517 -4.1981 2.7521 H 1 LIG1 0.0779 49 H -0.9798 2.7113 -6.7499 H 1 LIG1 0.0618 50 H 0.7913 4.4369 -6.4724 H 1 LIG1 0.0618 51 H -2.8447 2.5701 -5.1086 H 1 LIG1 0.0618 52 H -2.4059 7.1530 -1.4610 H 1 LIG1 0.2109 53 H -5.8996 -5.6393 0.4248 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4271 0.5307 -0.8426 N.am 1 LIG1 -0.2490 2 C 1.0759 1.7005 -0.5019 C.2 1 LIG1 0.2440 3 CA 0.8036 2.3055 -1.8845 C.3 1 LIG1 0.1284 4 C 0.0429 1.0083 -2.1700 C.3 1 LIG1 0.1042 5 C -2.0256 -4.8405 0.6410 C.ar 1 LIG1 0.2112 6 CA 0.2603 -0.7288 -0.2581 C.2 1 LIG1 0.1228 7 N -2.9397 -4.8703 1.6190 N.ar 1 LIG1 -0.1962 8 N -1.1825 -5.8582 0.7574 N.ar 1 LIG1 -0.1015 9 N -1.6294 -6.5316 1.8782 N.ar 1 LIG1 -0.0221 10 N -2.6732 -5.9499 2.3939 N.ar 1 LIG1 -0.0416 11 N -0.0824 3.4632 -1.8504 N.am 1 LIG1 -0.2993 12 S 0.6936 -0.2188 -3.3429 S.3 1 LIG1 -0.1311 13 C 0.0928 -1.8199 -1.0578 C.2 1 LIG1 -0.0211 14 C 0.3302 4.7344 -1.7304 C.2 1 LIG1 0.2468 15 C -0.7544 5.8190 -1.7001 C.3 1 LIG1 0.1558 16 C 0.2176 -0.8116 1.2015 C.2 1 LIG1 0.3514 17 S -1.9780 -3.6031 -0.6103 S.3 1 LIG1 -0.0801 18 C 0.0205 -1.7319 -2.5881 C.3 1 LIG1 0.0196 19 O 1.6498 2.0469 0.5083 O.2 1 LIG1 -0.2731 20 C -0.2014 -3.2330 -0.5553 C.3 1 LIG1 0.0253 21 C -1.3561 5.9922 -3.0910 C.ar 1 LIG1 -0.0103 22 O 1.5167 5.0495 -1.6464 O.2 1 LIG1 -0.2726 23 O -0.6151 0.1235 1.7441 O.3 1 LIG1 -0.4763 24 OXT 0.8578 -1.5952 1.8986 O.2 1 LIG1 -0.2437 25 C -0.7560 6.8880 -4.0030 C.ar 1 LIG1 -0.0557 26 C -2.5021 5.2658 -3.4894 C.ar 1 LIG1 -0.0557 27 C -4.0483 -3.9866 1.9315 C.3 1 LIG1 0.1889 28 C -2.4345 6.3311 -5.6832 C.ar 1 LIG1 -0.0617 29 C -3.0386 5.4353 -4.7806 C.ar 1 LIG1 -0.0614 30 C -1.2929 7.0572 -5.2940 C.ar 1 LIG1 -0.0614 31 O -1.7146 5.5079 -0.7067 O.3 1 LIG1 -0.3779 32 S -3.4626 -2.3903 2.6477 S.O2 1 LIG1 0.1002 33 O -2.0833 -2.5297 3.1382 O.2 1 LIG1 -0.1456 34 O -3.4003 -1.4699 1.2438 O.3 1 LIG1 -0.2524 35 O -4.5211 -1.8155 3.4906 O.2 1 LIG1 -0.1456 36 H -1.0357 1.1333 -2.2843 H 1 LIG1 0.0644 37 HA 1.6833 2.4258 -2.5188 H 1 LIG1 0.0622 38 H -1.0763 3.2935 -1.9050 H 1 LIG1 0.1496 39 H -0.2921 6.7631 -1.4077 H 1 LIG1 0.0741 40 H -1.0241 -1.8227 -2.8864 H 1 LIG1 0.0423 41 H 0.5490 -2.5768 -3.0300 H 1 LIG1 0.0423 42 H 0.3292 -3.9609 -1.1696 H 1 LIG1 0.0427 43 H 0.1620 -3.4014 0.4545 H 1 LIG1 0.0427 44 H -0.6317 0.0760 2.6878 H 1 LIG1 0.2954 45 H 0.1223 7.4474 -3.7148 H 1 LIG1 0.0621 46 H -2.9749 4.5733 -2.8085 H 1 LIG1 0.0621 47 H -4.6434 -3.7914 1.0397 H 1 LIG1 0.0779 48 H -4.6918 -4.4683 2.6684 H 1 LIG1 0.0779 49 H -2.8461 6.4607 -6.6733 H 1 LIG1 0.0618 50 H -3.9140 4.8774 -5.0786 H 1 LIG1 0.0618 51 H -0.8280 7.7438 -5.9861 H 1 LIG1 0.0618 52 H -1.2850 5.5163 0.1353 H 1 LIG1 0.2109 53 H -2.6961 -1.7751 0.6926 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.8336 1.1366 -0.5492 N.am 1 LIG1 -0.2490 2 C 1.6856 1.6383 -1.5124 C.2 1 LIG1 0.2440 3 CA 1.4986 3.0682 -0.9994 C.3 1 LIG1 0.1284 4 C 0.5164 2.4519 0.0031 C.3 1 LIG1 0.1042 5 C -2.4831 -3.3619 2.1462 C.ar 1 LIG1 0.2112 6 CA 0.4538 -0.1362 -0.1113 C.2 1 LIG1 0.1228 7 N -3.4355 -4.0902 1.5508 N.ar 1 LIG1 -0.1962 8 N -1.7630 -4.1176 2.9656 N.ar 1 LIG1 -0.1015 9 N -2.3289 -5.3727 2.8426 N.ar 1 LIG1 -0.0221 10 N -3.3232 -5.3625 2.0028 N.ar 1 LIG1 -0.0416 11 N 0.8432 3.9320 -1.9730 N.am 1 LIG1 -0.2993 12 S 0.9247 2.3546 1.7716 S.3 1 LIG1 -0.1311 13 C 0.0868 -0.3123 1.1896 C.2 1 LIG1 -0.0211 14 C 0.4042 5.1747 -1.7197 C.2 1 LIG1 0.2468 15 C -0.2983 5.9203 -2.8713 C.3 1 LIG1 0.1558 16 C 0.4138 -1.2196 -1.0932 C.2 1 LIG1 0.3514 17 S -2.2538 -1.6392 1.8575 S.3 1 LIG1 -0.0801 18 C 0.0106 0.8402 2.2002 C.3 1 LIG1 0.0196 19 O 2.3302 1.1017 -2.3878 O.2 1 LIG1 -0.2731 20 C -0.4406 -1.6198 1.7802 C.3 1 LIG1 0.0253 21 C -1.1678 4.9757 -3.6968 C.ar 1 LIG1 -0.0103 22 O 0.5618 5.7199 -0.6262 O.2 1 LIG1 -0.2726 23 O -0.2182 -0.8459 -2.2437 O.3 1 LIG1 -0.4763 24 OXT 0.9043 -2.3381 -0.9549 O.2 1 LIG1 -0.2437 25 C -2.4092 4.5209 -3.1975 C.ar 1 LIG1 -0.0557 26 C -0.7287 4.5367 -4.9652 C.ar 1 LIG1 -0.0557 27 C -4.4440 -3.7345 0.5722 C.3 1 LIG1 0.1889 28 C -2.7543 3.2004 -5.2191 C.ar 1 LIG1 -0.0617 29 C -1.5195 3.6515 -5.7234 C.ar 1 LIG1 -0.0614 30 C -3.1991 3.6356 -3.9562 C.ar 1 LIG1 -0.0614 31 O -1.0368 7.0156 -2.3633 O.3 1 LIG1 -0.3779 32 S -3.7497 -3.7703 -1.1338 S.O2 1 LIG1 0.1002 33 O -2.3817 -3.2307 -1.1363 O.2 1 LIG1 -0.1456 34 O -3.6315 -5.4334 -1.3388 O.3 1 LIG1 -0.2524 35 O -4.7644 -3.2877 -2.0819 O.2 1 LIG1 -0.1456 36 H -0.5261 2.7392 -0.1487 H 1 LIG1 0.0644 37 HA 2.3798 3.5055 -0.5275 H 1 LIG1 0.0622 38 H 0.6831 3.5478 -2.8935 H 1 LIG1 0.1496 39 H 0.4805 6.3340 -3.5132 H 1 LIG1 0.0741 40 H 0.3781 0.5040 3.1699 H 1 LIG1 0.0423 41 H -1.0380 1.1060 2.3356 H 1 LIG1 0.0423 42 H -0.1109 -2.4966 1.2299 H 1 LIG1 0.0427 43 H -0.0420 -1.7506 2.7866 H 1 LIG1 0.0427 44 H -0.2414 -1.5471 -2.8763 H 1 LIG1 0.2954 45 H -2.7557 4.8475 -2.2277 H 1 LIG1 0.0621 46 H 0.2183 4.8739 -5.3606 H 1 LIG1 0.0621 47 H -5.2930 -4.4151 0.6333 H 1 LIG1 0.0779 48 H -4.8010 -2.7255 0.7774 H 1 LIG1 0.0779 49 H -3.3602 2.5213 -5.8008 H 1 LIG1 0.0618 50 H -1.1783 3.3178 -6.6924 H 1 LIG1 0.0618 51 H -4.1462 3.2901 -3.5686 H 1 LIG1 0.0618 52 H -0.4481 7.5585 -1.8609 H 1 LIG1 0.2109 53 H -4.4936 -5.8044 -1.4434 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0801 0.6250 -0.9975 N.am 1 LIG1 -0.2490 2 C 1.0265 1.4464 -1.0762 C.2 1 LIG1 0.2440 3 CA 0.5455 2.0378 -2.4061 C.3 1 LIG1 0.1284 4 C -0.7232 1.2093 -2.1735 C.3 1 LIG1 0.1042 5 C -3.5735 -3.7591 1.6431 C.ar 1 LIG1 0.2112 6 CA -0.5944 -0.2415 -0.0283 C.2 1 LIG1 0.1228 7 N -3.2798 -5.0647 1.6757 N.ar 1 LIG1 -0.1962 8 N -4.1068 -3.3734 2.7955 N.ar 1 LIG1 -0.1015 9 N -4.1241 -4.5275 3.5560 N.ar 1 LIG1 -0.0221 10 N -3.6312 -5.5355 2.8965 N.ar 1 LIG1 -0.0416 11 N 0.2903 3.4711 -2.3407 N.am 1 LIG1 -0.2993 12 S -2.2823 1.9403 -1.5706 S.3 1 LIG1 -0.1311 13 C -1.9425 -0.2995 0.1685 C.2 1 LIG1 -0.0211 14 C 1.1682 4.4264 -2.6802 C.2 1 LIG1 0.2468 15 C 0.7049 5.8801 -2.5221 C.3 1 LIG1 0.1558 16 C 0.3510 -1.0921 0.6967 C.2 1 LIG1 0.3514 17 S -3.2721 -2.7305 0.2450 S.3 1 LIG1 -0.0801 18 C -2.9458 0.5054 -0.6693 C.3 1 LIG1 0.0196 19 O 1.9705 1.6090 -0.3331 O.2 1 LIG1 -0.2731 20 C -2.6494 -1.2662 1.1183 C.3 1 LIG1 0.0253 21 C -0.4305 6.1781 -3.4968 C.ar 1 LIG1 -0.0103 22 O 2.2998 4.1816 -3.0967 O.2 1 LIG1 -0.2726 23 O 1.2953 -1.6300 -0.1292 O.3 1 LIG1 -0.4763 24 OXT 0.3588 -1.2984 1.9083 O.2 1 LIG1 -0.2437 25 C -0.1302 6.6444 -4.7955 C.ar 1 LIG1 -0.0557 26 C -1.7821 5.9866 -3.1270 C.ar 1 LIG1 -0.0557 27 C -2.6656 -5.9343 0.6924 C.3 1 LIG1 0.1889 28 C -2.5077 6.7235 -5.3365 C.ar 1 LIG1 -0.0617 29 C -2.8159 6.2581 -4.0441 C.ar 1 LIG1 -0.0614 30 C -1.1647 6.9166 -5.7118 C.ar 1 LIG1 -0.0614 31 O 0.3605 6.1221 -1.1705 O.3 1 LIG1 -0.3779 32 S -0.8299 -5.8345 0.7869 S.O2 1 LIG1 0.1002 33 O -0.4127 -4.4494 1.0514 O.2 1 LIG1 -0.1456 34 O -0.5941 -6.7029 2.2054 O.3 1 LIG1 -0.2524 35 O -0.2398 -6.6159 -0.3098 O.2 1 LIG1 -0.1456 36 H -0.9090 0.4832 -2.9665 H 1 LIG1 0.0644 37 HA 1.1017 1.7136 -3.2873 H 1 LIG1 0.0622 38 H -0.6160 3.7601 -2.0002 H 1 LIG1 0.1496 39 H 1.5417 6.5392 -2.7590 H 1 LIG1 0.0741 40 H -3.7501 0.8700 -0.0300 H 1 LIG1 0.0423 41 H -3.4014 -0.1683 -1.3952 H 1 LIG1 0.0423 42 H -2.0166 -1.5960 1.9370 H 1 LIG1 0.0427 43 H -3.4868 -0.7584 1.5974 H 1 LIG1 0.0427 44 H 1.9101 -2.1699 0.3430 H 1 LIG1 0.2954 45 H 0.8974 6.7921 -5.0943 H 1 LIG1 0.0621 46 H -2.0334 5.6264 -2.1401 H 1 LIG1 0.0621 47 H -2.9786 -6.9674 0.8445 H 1 LIG1 0.0779 48 H -2.9775 -5.6261 -0.3053 H 1 LIG1 0.0779 49 H -3.3009 6.9316 -6.0395 H 1 LIG1 0.0618 50 H -3.8459 6.1083 -3.7555 H 1 LIG1 0.0618 51 H -0.9273 7.2725 -6.7036 H 1 LIG1 0.0618 52 H 1.1338 6.0019 -0.6405 H 1 LIG1 0.2109 53 H -0.9162 -6.2044 2.9405 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.0172 1.5742 0.2329 N.am 1 LIG1 -0.2490 2 C 1.9673 2.4779 -0.1993 C.2 1 LIG1 0.2440 3 CA 0.9639 3.6313 -0.1340 C.3 1 LIG1 0.1284 4 C -0.0775 2.5412 0.1619 C.3 1 LIG1 0.1042 5 C -1.8335 -4.0063 1.2963 C.ar 1 LIG1 0.2112 6 CA 0.9840 0.1846 0.3899 C.2 1 LIG1 0.1228 7 N -3.0859 -4.4726 1.3708 N.ar 1 LIG1 -0.1962 8 N -1.0050 -4.9585 0.8872 N.ar 1 LIG1 -0.1015 9 N -1.8248 -6.0574 0.7104 N.ar 1 LIG1 -0.0221 10 N -3.0629 -5.7743 0.9957 N.ar 1 LIG1 -0.0416 11 N 0.7709 4.2830 -1.4231 N.am 1 LIG1 -0.2993 12 S -1.2240 1.8862 -1.0988 S.3 1 LIG1 -0.1311 13 C -0.1440 -0.4988 0.0427 C.2 1 LIG1 -0.0211 14 C -0.0673 5.3077 -1.6405 C.2 1 LIG1 0.2468 15 C -0.2265 5.7829 -3.0909 C.3 1 LIG1 0.1558 16 C 2.1627 -0.4647 0.9686 C.2 1 LIG1 0.3514 17 S -1.3873 -2.3500 1.6947 S.3 1 LIG1 -0.0801 18 C -1.4175 0.1923 -0.4662 C.3 1 LIG1 0.0196 19 O 3.1303 2.3442 -0.5143 O.2 1 LIG1 -0.2731 20 C -0.3646 -1.9994 0.2369 C.3 1 LIG1 0.0253 21 C -1.1767 4.8463 -3.8282 C.ar 1 LIG1 -0.0103 22 O -0.7211 5.8398 -0.7437 O.2 1 LIG1 -0.2726 23 O 2.7043 0.2646 1.9879 O.3 1 LIG1 -0.4763 24 OXT 2.6716 -1.5171 0.5897 O.2 1 LIG1 -0.2437 25 C -2.5586 5.1347 -3.8587 C.ar 1 LIG1 -0.0557 26 C -0.6998 3.6794 -4.4687 C.ar 1 LIG1 -0.0557 27 C -4.3301 -3.8238 1.7340 C.3 1 LIG1 0.1889 28 C -2.9701 3.1097 -5.1554 C.ar 1 LIG1 -0.0617 29 C -1.5938 2.8146 -5.1290 C.ar 1 LIG1 -0.0614 30 C -3.4521 4.2699 -4.5203 C.ar 1 LIG1 -0.0614 31 O 1.0410 5.8919 -3.7141 O.3 1 LIG1 -0.3779 32 S -5.0366 -2.9057 0.3015 S.O2 1 LIG1 0.1002 33 O -3.9619 -2.2563 -0.4645 O.2 1 LIG1 -0.1456 34 O -5.5809 -4.2092 -0.6077 O.3 1 LIG1 -0.2524 35 O -6.2234 -2.1578 0.7410 O.2 1 LIG1 -0.1456 36 H -0.5851 2.6879 1.1165 H 1 LIG1 0.0644 37 HA 1.1142 4.3172 0.7013 H 1 LIG1 0.0622 38 H 1.2787 3.9118 -2.2133 H 1 LIG1 0.1496 39 H -0.6613 6.7835 -3.0784 H 1 LIG1 0.0741 40 H -2.1429 0.2172 0.3472 H 1 LIG1 0.0423 41 H -1.8638 -0.3995 -1.2657 H 1 LIG1 0.0423 42 H -0.8717 -2.3872 -0.6474 H 1 LIG1 0.0427 43 H 0.5498 -2.5797 0.3136 H 1 LIG1 0.0427 44 H 3.4864 -0.1363 2.3340 H 1 LIG1 0.2954 45 H -2.9394 6.0186 -3.3680 H 1 LIG1 0.0621 46 H 0.3524 3.4361 -4.4487 H 1 LIG1 0.0621 47 H -5.0546 -4.5564 2.0895 H 1 LIG1 0.0779 48 H -4.1408 -3.1136 2.5386 H 1 LIG1 0.0779 49 H -3.6557 2.4454 -5.6606 H 1 LIG1 0.0618 50 H -1.2236 1.9227 -5.6128 H 1 LIG1 0.0618 51 H -4.5082 4.4955 -4.5377 H 1 LIG1 0.0618 52 H 0.9151 6.2357 -4.5854 H 1 LIG1 0.2109 53 H -6.3411 -4.5899 -0.1967 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6976 1.0143 -1.1321 N.am 1 LIG1 -0.2490 2 C 1.6605 1.9012 -1.5708 C.2 1 LIG1 0.2440 3 CA 1.1490 1.8175 -3.0108 C.3 1 LIG1 0.1284 4 C 0.0759 0.8790 -2.4479 C.3 1 LIG1 0.1042 5 C -2.5890 -2.9467 2.5985 C.ar 1 LIG1 0.2112 6 CA 0.4240 0.3419 0.0641 C.2 1 LIG1 0.1228 7 N -3.5583 -3.8589 2.4565 N.ar 1 LIG1 -0.1962 8 N -1.8122 -3.2487 3.6309 N.ar 1 LIG1 -0.1015 9 N -2.3619 -4.4152 4.1290 N.ar 1 LIG1 -0.0221 10 N -3.3996 -4.7829 3.4346 N.ar 1 LIG1 -0.0416 11 N 0.6006 3.0815 -3.4857 N.am 1 LIG1 -0.2993 12 S 0.1039 -0.8985 -2.8251 S.3 1 LIG1 -0.1311 13 C -0.1828 -0.8781 0.0177 C.2 1 LIG1 -0.0211 14 C -0.0689 3.2400 -4.6380 C.2 1 LIG1 0.2468 15 C -0.6040 4.6510 -4.9520 C.3 1 LIG1 0.1558 16 C 0.7637 1.0065 1.3230 C.2 1 LIG1 0.3514 17 S -2.4038 -1.5518 1.5397 S.3 1 LIG1 -0.0801 18 C -0.6410 -1.5358 -1.2922 C.3 1 LIG1 0.0196 19 O 2.5599 2.4758 -0.9957 O.2 1 LIG1 -0.2731 20 C -0.6199 -1.6920 1.2360 C.3 1 LIG1 0.0253 21 C -1.1085 5.3482 -3.6914 C.ar 1 LIG1 -0.0103 22 O -0.2436 2.3144 -5.4320 O.2 1 LIG1 -0.2726 23 O 0.4027 2.3231 1.3234 O.3 1 LIG1 -0.4763 24 OXT 1.3415 0.4936 2.2788 O.2 1 LIG1 -0.2437 25 C -2.3435 4.9798 -3.1117 C.ar 1 LIG1 -0.0557 26 C -0.3337 6.3614 -3.0850 C.ar 1 LIG1 -0.0557 27 C -4.6211 -3.9839 1.4788 C.3 1 LIG1 0.1889 28 C -2.0172 6.6225 -1.3384 C.ar 1 LIG1 -0.0617 29 C -0.7868 6.9959 -1.9120 C.ar 1 LIG1 -0.0614 30 C -2.7957 5.6146 -1.9388 C.ar 1 LIG1 -0.0614 31 O -1.5992 4.5819 -5.9559 O.3 1 LIG1 -0.3779 32 S -4.0058 -4.7798 -0.0645 S.O2 1 LIG1 0.1002 33 O -2.6519 -4.2984 -0.3784 O.2 1 LIG1 -0.1456 34 O -3.8587 -6.3585 0.4906 O.3 1 LIG1 -0.2524 35 O -5.0742 -4.7728 -1.0742 O.2 1 LIG1 -0.1456 36 H -0.9401 1.2776 -2.4844 H 1 LIG1 0.0644 37 HA 1.8271 1.3273 -3.7111 H 1 LIG1 0.0622 38 H 0.7098 3.8849 -2.8830 H 1 LIG1 0.1496 39 H 0.2241 5.2275 -5.3662 H 1 LIG1 0.0741 40 H -1.7224 -1.4236 -1.3720 H 1 LIG1 0.0423 41 H -0.4392 -2.6065 -1.2568 H 1 LIG1 0.0423 42 H -0.3768 -2.7392 1.0523 H 1 LIG1 0.0427 43 H -0.0966 -1.4362 2.1528 H 1 LIG1 0.0427 44 H 0.6553 2.7600 2.1219 H 1 LIG1 0.2954 45 H -2.9449 4.2048 -3.5645 H 1 LIG1 0.0621 46 H 0.6132 6.6539 -3.5148 H 1 LIG1 0.0621 47 H -5.4477 -4.5672 1.8842 H 1 LIG1 0.0779 48 H -4.9947 -2.9911 1.2289 H 1 LIG1 0.0779 49 H -2.3640 7.1093 -0.4387 H 1 LIG1 0.0618 50 H -0.1896 7.7693 -1.4517 H 1 LIG1 0.0618 51 H -3.7397 5.3276 -1.4995 H 1 LIG1 0.0618 52 H -1.2299 4.1387 -6.7049 H 1 LIG1 0.2109 53 H -4.7159 -6.7379 0.6050 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.8211 1.2543 -0.0683 N.am 1 LIG1 -0.2490 2 C 1.9495 1.6889 -0.7345 C.2 1 LIG1 0.2440 3 CA 1.5268 3.1531 -0.5911 C.3 1 LIG1 0.1284 4 C 0.2660 2.5980 0.0811 C.3 1 LIG1 0.1042 5 C -3.0735 -3.1013 2.0249 C.ar 1 LIG1 0.2112 6 CA 0.3588 0.0315 0.4290 C.2 1 LIG1 0.1228 7 N -3.6987 -4.0133 1.2704 N.ar 1 LIG1 -0.1962 8 N -2.6849 -3.6360 3.1756 N.ar 1 LIG1 -0.1015 9 N -3.1089 -4.9489 3.0911 N.ar 1 LIG1 -0.0221 10 N -3.7118 -5.1790 1.9608 N.ar 1 LIG1 -0.0416 11 N 1.2497 3.7884 -1.8730 N.am 1 LIG1 -0.2993 12 S -0.0172 2.8192 1.8628 S.3 1 LIG1 -0.1311 13 C -0.4632 0.0209 1.5163 C.2 1 LIG1 -0.0211 14 C 0.6911 4.9994 -2.0202 C.2 1 LIG1 0.2468 15 C 0.4125 5.4751 -3.4533 C.3 1 LIG1 0.1558 16 C 0.7389 -1.1898 -0.2805 C.2 1 LIG1 0.3514 17 S -2.8251 -1.4306 1.5241 S.3 1 LIG1 -0.0801 18 C -0.9634 1.3013 2.1987 C.3 1 LIG1 0.0196 19 O 2.8955 1.0946 -1.2053 O.2 1 LIG1 -0.2731 20 C -1.1178 -1.2282 2.1059 C.3 1 LIG1 0.0253 21 C -0.9499 4.9622 -3.9030 C.ar 1 LIG1 -0.0103 22 O 0.3765 5.7105 -1.0662 O.2 1 LIG1 -0.2726 23 O 0.5691 -1.0731 -1.6297 O.3 1 LIG1 -0.4763 24 OXT 1.1911 -2.2115 0.2317 O.2 1 LIG1 -0.2437 25 C -2.0877 5.7885 -3.7741 C.ar 1 LIG1 -0.0557 26 C -1.0960 3.6626 -4.4403 C.ar 1 LIG1 -0.0557 27 C -4.2768 -3.9276 -0.0562 C.3 1 LIG1 0.1889 28 C -3.4921 4.0292 -4.7147 C.ar 1 LIG1 -0.0617 29 C -2.3628 3.1986 -4.8444 C.ar 1 LIG1 -0.0614 30 C -3.3542 5.3240 -4.1791 C.ar 1 LIG1 -0.0614 31 O 1.4625 5.0832 -4.3205 O.3 1 LIG1 -0.3779 32 S -2.9887 -4.1545 -1.3534 S.O2 1 LIG1 0.1002 33 O -1.7455 -3.4757 -0.9581 O.2 1 LIG1 -0.1456 34 O -2.7309 -5.8062 -1.1873 O.3 1 LIG1 -0.2524 35 O -3.5895 -3.9406 -2.6780 O.2 1 LIG1 -0.1456 36 H -0.6538 2.7460 -0.4886 H 1 LIG1 0.0644 37 HA 2.1484 3.7461 0.0814 H 1 LIG1 0.0622 38 H 1.4929 3.2768 -2.7095 H 1 LIG1 0.1496 39 H 0.3944 6.5660 -3.4516 H 1 LIG1 0.0741 40 H -0.9765 1.1609 3.2797 H 1 LIG1 0.0423 41 H -1.9951 1.4713 1.8904 H 1 LIG1 0.0423 42 H -0.5693 -2.1393 1.8834 H 1 LIG1 0.0427 43 H -1.1206 -1.1577 3.1939 H 1 LIG1 0.0427 44 H 0.8171 -1.8628 -2.0850 H 1 LIG1 0.2954 45 H -1.9934 6.7819 -3.3601 H 1 LIG1 0.0621 46 H -0.2378 3.0143 -4.5407 H 1 LIG1 0.0621 47 H -5.0563 -4.6787 -0.1828 H 1 LIG1 0.0779 48 H -4.7273 -2.9440 -0.1868 H 1 LIG1 0.0779 49 H -4.4636 3.6731 -5.0244 H 1 LIG1 0.0618 50 H -2.4681 2.2044 -5.2532 H 1 LIG1 0.0618 51 H -4.2205 5.9610 -4.0772 H 1 LIG1 0.0618 52 H 1.2863 5.4367 -5.1791 H 1 LIG1 0.2109 53 H -3.4730 -6.2810 -1.5273 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE CEFONICID 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.8411 0.4767 -1.2145 N.am 1 LIG1 -0.2490 2 C 0.1021 1.3887 -1.6433 C.2 1 LIG1 0.2440 3 CA -0.8094 1.8644 -2.7765 C.3 1 LIG1 0.1284 4 C -1.8705 0.9582 -2.1350 C.3 1 LIG1 0.1042 5 C -2.9161 -4.0647 2.4542 C.ar 1 LIG1 0.2112 6 CA -0.9442 -0.3874 -0.1201 C.2 1 LIG1 0.1228 7 N -2.5103 -5.3395 2.4087 N.ar 1 LIG1 -0.1962 8 N -3.0925 -3.6772 3.7111 N.ar 1 LIG1 -0.1015 9 N -2.7653 -4.7969 4.4527 N.ar 1 LIG1 -0.0221 10 N -2.4158 -5.7872 3.6839 N.ar 1 LIG1 -0.0416 11 N -1.1235 3.2850 -2.6883 N.am 1 LIG1 -0.2993 12 S -3.2160 1.5867 -1.0741 S.3 1 LIG1 -0.1311 13 C -2.1510 -0.5468 0.4943 C.2 1 LIG1 -0.0211 14 C -1.8770 3.9556 -3.5730 C.2 1 LIG1 0.2468 15 C -2.0944 5.4544 -3.3192 C.3 1 LIG1 0.1558 16 C 0.2542 -1.1274 0.2791 C.2 1 LIG1 0.3514 17 S -3.1639 -3.0729 1.0195 S.3 1 LIG1 -0.0801 18 C -3.4342 0.1392 0.0063 C.3 1 LIG1 0.0196 19 O 1.2045 1.6731 -1.2267 O.2 1 LIG1 -0.2731 20 C -2.4339 -1.5279 1.6317 C.3 1 LIG1 0.0253 21 C -0.9627 6.2522 -3.9550 C.ar 1 LIG1 -0.0103 22 O -2.3768 3.4228 -4.5637 O.2 1 LIG1 -0.2726 23 O 0.9390 -1.6147 -0.7965 O.3 1 LIG1 -0.4763 24 OXT 0.6589 -1.2863 1.4287 O.2 1 LIG1 -0.2437 25 C 0.2551 6.4606 -3.2679 C.ar 1 LIG1 -0.0557 26 C -1.1248 6.7873 -5.2516 C.ar 1 LIG1 -0.0557 27 C -2.1606 -6.1953 1.2927 C.3 1 LIG1 0.1889 28 C 1.1241 7.7287 -5.1621 C.ar 1 LIG1 -0.0617 29 C -0.0854 7.5234 -5.8529 C.ar 1 LIG1 -0.0614 30 C 1.2941 7.1966 -3.8698 C.ar 1 LIG1 -0.0614 31 O -2.2372 5.7087 -1.9323 O.3 1 LIG1 -0.3779 32 S -0.4050 -5.9430 0.8001 S.O2 1 LIG1 0.1002 33 O -0.0519 -4.5191 0.9015 O.2 1 LIG1 -0.1456 34 O 0.3416 -6.7315 2.0818 O.3 1 LIG1 -0.2524 35 O -0.1216 -6.7174 -0.4170 O.2 1 LIG1 -0.1456 36 H -2.2346 0.1862 -2.8146 H 1 LIG1 0.0644 37 HA -0.5074 1.5299 -3.7704 H 1 LIG1 0.0622 38 H -0.7641 3.7940 -1.8932 H 1 LIG1 0.1496 39 H -3.0349 5.7442 -3.7904 H 1 LIG1 0.0741 40 H -4.0274 0.4621 0.8619 H 1 LIG1 0.0423 41 H -4.0316 -0.5973 -0.5314 H 1 LIG1 0.0423 42 H -1.5493 -1.7708 2.2130 H 1 LIG1 0.0427 43 H -3.1213 -1.0708 2.3439 H 1 LIG1 0.0427 44 H 1.7169 -2.0832 -0.5361 H 1 LIG1 0.2954 45 H 0.3991 6.0537 -2.2776 H 1 LIG1 0.0621 46 H -2.0475 6.6322 -5.7917 H 1 LIG1 0.0621 47 H -2.3158 -7.2435 1.5492 H 1 LIG1 0.0779 48 H -2.7964 -5.9541 0.4412 H 1 LIG1 0.0779 49 H 1.9213 8.2927 -5.6237 H 1 LIG1 0.0618 50 H -0.2158 7.9296 -6.8452 H 1 LIG1 0.0618 51 H 2.2225 7.3518 -3.3400 H 1 LIG1 0.0618 52 H -2.4255 6.6275 -1.8164 H 1 LIG1 0.2109 53 H 0.2230 -6.2317 2.8748 H 1 LIG1 0.2445 @BOND 1 1 6 1 2 1 2 am 3 1 4 1 4 2 19 2 5 2 3 1 6 3 11 1 7 3 4 1 8 3 37 1 9 4 12 1 10 4 36 1 11 5 7 ar 12 5 8 ar 13 5 17 1 14 6 13 2 15 6 16 1 16 7 10 ar 17 7 27 1 18 8 9 ar 19 9 10 ar 20 11 14 am 21 11 38 1 22 12 18 1 23 13 18 1 24 13 20 1 25 14 15 1 26 14 22 2 27 15 21 1 28 15 31 1 29 15 39 1 30 16 23 1 31 16 24 2 32 17 20 1 33 18 40 1 34 18 41 1 35 20 42 1 36 20 43 1 37 21 25 ar 38 21 26 ar 39 23 44 1 40 25 30 ar 41 25 45 1 42 26 29 ar 43 26 46 1 44 27 32 1 45 27 47 1 46 27 48 1 47 28 29 ar 48 28 30 ar 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 32 33 2 54 32 34 1 55 32 35 2 56 34 53 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.2213 1.6700 -0.1685 S.3 1 LIG1 -0.1256 2 O 0.6239 -5.1305 -0.3575 O.3 1 LIG1 -0.3912 3 O 1.8818 -2.6480 2.0468 O.2 1 LIG1 -0.2748 4 O 3.0309 -0.3258 0.1358 O.3 1 LIG1 -0.4762 5 O 1.9443 1.6580 0.0058 O.2 1 LIG1 -0.2437 6 N 0.6486 -1.7531 0.2354 N.am 1 LIG1 -0.2603 7 N -1.1643 4.4392 2.8252 N.2 1 LIG1 -0.2761 8 N 0.3198 5.4301 4.3532 N.pl3 1 LIG1 -0.3494 9 C -0.6323 -2.3803 -0.0817 C.3 1 LIG1 0.0493 10 C -0.3558 -3.3849 1.0493 C.3 1 LIG1 0.0809 11 C -1.5590 -1.1498 0.0178 C.3 1 LIG1 0.0002 12 C 0.9637 -2.6195 1.2559 C.2 1 LIG1 0.2276 13 C -0.1776 -4.8878 0.7848 C.3 1 LIG1 0.0653 14 C 0.6846 -0.3802 0.1236 C.2 1 LIG1 0.1308 15 C -0.5920 0.0264 0.0237 C.2 1 LIG1 0.0157 16 C -1.5221 -5.5900 0.5562 C.3 1 LIG1 -0.0382 17 C 1.8975 0.4323 0.0844 C.2 1 LIG1 0.3521 18 C -1.0011 2.3826 1.4842 C.3 1 LIG1 0.0176 19 C -1.3175 3.8863 1.4937 C.3 1 LIG1 0.0504 20 C 0.0106 4.8744 3.1303 C.2 1 LIG1 0.0732 21 H -0.6249 -2.8403 -1.0715 H 1 LIG1 0.0516 22 H -1.0478 -3.2107 1.8744 H 1 LIG1 0.0438 23 H -2.1418 -1.1505 0.9395 H 1 LIG1 0.0337 24 H -2.2461 -1.0862 -0.8264 H 1 LIG1 0.0337 25 H 0.3155 -5.3554 1.6382 H 1 LIG1 0.0598 26 H -1.3853 -6.6588 0.3887 H 1 LIG1 0.0255 27 H -2.1761 -5.4739 1.4208 H 1 LIG1 0.0255 28 H -2.0417 -5.1801 -0.3107 H 1 LIG1 0.0255 29 H 1.4963 -4.8059 -0.1928 H 1 LIG1 0.2098 30 H -1.6503 1.8508 2.1805 H 1 LIG1 0.0398 31 H 0.0241 2.2090 1.8106 H 1 LIG1 0.0398 32 H 3.8137 0.2019 0.1084 H 1 LIG1 0.2954 33 H -0.6929 4.4039 0.7610 H 1 LIG1 0.0517 34 H -2.3453 4.0429 1.1649 H 1 LIG1 0.0517 35 H 0.8530 4.8308 2.4366 H 1 LIG1 0.0990 36 H 1.2382 5.7716 4.5970 H 1 LIG1 0.1431 37 H -0.3545 5.5373 5.0970 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.5317 1.0266 0.5029 S.3 1 LIG1 -0.1256 2 O -0.1794 -5.9778 0.2754 O.3 1 LIG1 -0.3912 3 O 2.1697 -3.3355 -0.1138 O.2 1 LIG1 -0.2748 4 O 2.9805 -0.2850 0.4634 O.3 1 LIG1 -0.4762 5 O 1.5296 1.2877 -0.2830 O.2 1 LIG1 -0.2437 6 N 0.9103 -1.9371 1.3179 N.am 1 LIG1 -0.2603 7 N -1.2205 4.5507 2.5318 N.2 1 LIG1 -0.2761 8 N 0.3914 6.1139 3.2229 N.pl3 1 LIG1 -0.3494 9 C -0.2137 -2.5374 2.0320 C.3 1 LIG1 0.0493 10 C 0.1883 -3.8913 1.4137 C.3 1 LIG1 0.0809 11 C -1.3551 -1.5920 1.5971 C.3 1 LIG1 0.0002 12 C 1.3203 -3.1059 0.7203 C.2 1 LIG1 0.2276 13 C -0.7387 -4.6956 0.4766 C.3 1 LIG1 0.0653 14 C 0.6936 -0.6666 0.8277 C.2 1 LIG1 0.1308 15 C -0.6244 -0.4297 0.9403 C.2 1 LIG1 0.0157 16 C -1.0100 -4.0982 -0.9208 C.3 1 LIG1 -0.0382 17 C 1.7234 0.2138 0.2828 C.2 1 LIG1 0.3521 18 C -1.0219 2.2199 1.7694 C.3 1 LIG1 0.0176 19 C -1.6109 3.6129 1.4974 C.3 1 LIG1 0.0504 20 C -0.1165 5.1879 2.3371 C.2 1 LIG1 0.0732 21 H -0.0517 -2.5301 3.1116 H 1 LIG1 0.0516 22 H 0.5698 -4.5236 2.2173 H 1 LIG1 0.0438 23 H -1.9251 -1.2363 2.4557 H 1 LIG1 0.0337 24 H -2.0567 -2.0534 0.9058 H 1 LIG1 0.0337 25 H -1.6990 -4.8374 0.9733 H 1 LIG1 0.0598 26 H -0.1096 -4.0788 -1.5355 H 1 LIG1 0.0255 27 H -1.7462 -4.6982 -1.4564 H 1 LIG1 0.0255 28 H -1.3953 -3.0822 -0.8785 H 1 LIG1 0.0255 29 H -0.0952 -6.4070 1.1132 H 1 LIG1 0.2098 30 H -1.3465 1.8519 2.7433 H 1 LIG1 0.0398 31 H 0.0666 2.2669 1.7939 H 1 LIG1 0.0398 32 H 3.6440 0.2810 0.1011 H 1 LIG1 0.2954 33 H -1.3165 3.9550 0.5019 H 1 LIG1 0.0517 34 H -2.6992 3.5485 1.4749 H 1 LIG1 0.0517 35 H 0.5022 5.0362 1.4500 H 1 LIG1 0.0990 36 H 1.2551 6.6154 3.0748 H 1 LIG1 0.1431 37 H -0.0682 6.3604 4.0874 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.8341 0.5877 2.8711 S.3 1 LIG1 -0.1256 2 O -0.1735 -5.7596 -0.1709 O.3 1 LIG1 -0.3912 3 O 2.2095 -3.8901 1.1804 O.2 1 LIG1 -0.2748 4 O 3.4993 -0.9401 1.8628 O.3 1 LIG1 -0.4762 5 O 2.2860 0.2502 3.3624 O.2 1 LIG1 -0.2437 6 N 1.2127 -1.8354 0.5621 N.am 1 LIG1 -0.2603 7 N -0.3253 4.6224 2.5640 N.2 1 LIG1 -0.2761 8 N -0.7905 6.4195 1.1244 N.pl3 1 LIG1 -0.3494 9 C 0.0068 -1.9095 -0.2590 C.3 1 LIG1 0.0493 10 C 0.2865 -3.4139 -0.4358 C.3 1 LIG1 0.0809 11 C -1.0060 -1.2565 0.7101 C.3 1 LIG1 0.0002 12 C 1.4485 -3.1899 0.5476 C.2 1 LIG1 0.2276 13 C -0.7235 -4.4717 0.0226 C.3 1 LIG1 0.0653 14 C 1.1687 -0.9254 1.5964 C.2 1 LIG1 0.1308 15 C -0.1187 -0.5697 1.7382 C.2 1 LIG1 0.0157 16 C -2.0458 -4.4001 -0.7531 C.3 1 LIG1 -0.0382 17 C 2.3217 -0.4698 2.3670 C.2 1 LIG1 0.3521 18 C -0.2925 2.1878 2.2123 C.3 1 LIG1 0.0176 19 C -0.7928 3.3516 3.0822 C.3 1 LIG1 0.0504 20 C -1.0915 5.2073 1.7076 C.2 1 LIG1 0.0732 21 H 0.1204 -1.3610 -1.1958 H 1 LIG1 0.0516 22 H 0.6369 -3.6013 -1.4523 H 1 LIG1 0.0438 23 H -1.6372 -1.9911 1.2100 H 1 LIG1 0.0337 24 H -1.6489 -0.5355 0.2045 H 1 LIG1 0.0337 25 H -0.9358 -4.3615 1.0872 H 1 LIG1 0.0598 26 H -1.8855 -4.5435 -1.8223 H 1 LIG1 0.0255 27 H -2.7412 -5.1688 -0.4148 H 1 LIG1 0.0255 28 H -2.5340 -3.4351 -0.6184 H 1 LIG1 0.0255 29 H 0.6129 -5.8339 0.3493 H 1 LIG1 0.2098 30 H 0.7960 2.2018 2.1569 H 1 LIG1 0.0398 31 H -0.6654 2.2818 1.1919 H 1 LIG1 0.0398 32 H 4.2431 -0.6514 2.3681 H 1 LIG1 0.2954 33 H -1.8822 3.3168 3.1643 H 1 LIG1 0.0517 34 H -0.4186 3.2293 4.0992 H 1 LIG1 0.0517 35 H -2.0407 4.7796 1.3778 H 1 LIG1 0.0990 36 H -1.3870 6.8822 0.4539 H 1 LIG1 0.1431 37 H 0.0521 6.9364 1.3298 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.8049 1.6751 -0.2876 S.3 1 LIG1 -0.1256 2 O 0.4312 -5.8845 -0.1285 O.3 1 LIG1 -0.3912 3 O 2.3887 -3.1310 -0.2680 O.2 1 LIG1 -0.2748 4 O 3.0703 -0.4197 1.3587 O.3 1 LIG1 -0.4762 5 O 2.2697 1.5163 0.4939 O.2 1 LIG1 -0.2437 6 N 0.7261 -1.7858 0.7429 N.am 1 LIG1 -0.2603 7 N -1.2642 4.6128 2.5038 N.2 1 LIG1 -0.2761 8 N -0.0786 5.6862 4.2247 N.pl3 1 LIG1 -0.3494 9 C -0.6438 -2.2875 0.7251 C.3 1 LIG1 0.0493 10 C -0.1196 -3.5477 0.0149 C.3 1 LIG1 0.0809 11 C -1.3512 -1.0990 0.0395 C.3 1 LIG1 0.0002 12 C 1.2676 -2.8851 0.1220 C.2 1 LIG1 0.2276 13 C -0.1871 -4.9179 0.6976 C.3 1 LIG1 0.0653 14 C 0.8684 -0.4290 0.5482 C.2 1 LIG1 0.1308 15 C -0.3213 0.0197 0.1145 C.2 1 LIG1 0.0157 16 C -1.6281 -5.3722 0.9661 C.3 1 LIG1 -0.0382 17 C 2.0923 0.3334 0.7770 C.2 1 LIG1 0.3521 18 C -0.8851 2.4814 1.3345 C.3 1 LIG1 0.0176 19 C -1.1736 3.9848 1.2002 C.3 1 LIG1 0.0504 20 C -0.1614 5.0620 2.9985 C.2 1 LIG1 0.0732 21 H -1.0093 -2.4911 1.7332 H 1 LIG1 0.0516 22 H -0.4982 -3.5788 -1.0080 H 1 LIG1 0.0438 23 H -2.2705 -0.8182 0.5541 H 1 LIG1 0.0337 24 H -1.5886 -1.3111 -1.0034 H 1 LIG1 0.0337 25 H 0.3523 -4.8990 1.6461 H 1 LIG1 0.0598 26 H -2.2032 -5.4324 0.0415 H 1 LIG1 0.0255 27 H -1.6483 -6.3562 1.4356 H 1 LIG1 0.0255 28 H -2.1433 -4.6810 1.6332 H 1 LIG1 0.0255 29 H 1.3349 -5.6385 -0.2591 H 1 LIG1 0.2098 30 H -1.6620 1.9952 1.9254 H 1 LIG1 0.0398 31 H 0.0582 2.3218 1.8564 H 1 LIG1 0.0398 32 H 3.8642 0.0729 1.4970 H 1 LIG1 0.2954 33 H -0.4147 4.4560 0.5702 H 1 LIG1 0.0517 34 H -2.1190 4.1272 0.6757 H 1 LIG1 0.0517 35 H 0.7951 4.9767 2.4783 H 1 LIG1 0.0990 36 H 0.7823 6.0397 4.6162 H 1 LIG1 0.1431 37 H -0.8786 5.8381 4.8217 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.1278 1.0086 2.8497 S.3 1 LIG1 -0.1256 2 O 0.1087 -4.2023 -1.7498 O.3 1 LIG1 -0.3912 3 O 1.3591 -4.0594 1.7219 O.2 1 LIG1 -0.2748 4 O 2.8836 -1.2000 1.7834 O.3 1 LIG1 -0.4762 5 O 1.9738 0.3837 3.1255 O.2 1 LIG1 -0.2437 6 N 0.3802 -2.0584 0.9253 N.am 1 LIG1 -0.2603 7 N -0.2518 4.7838 1.6290 N.2 1 LIG1 -0.2761 8 N 0.0135 7.1078 1.4153 N.pl3 1 LIG1 -0.3494 9 C -0.9196 -2.1587 0.2659 C.3 1 LIG1 0.0493 10 C -0.8340 -3.6830 0.4504 C.3 1 LIG1 0.0809 11 C -1.7366 -1.1907 1.1488 C.3 1 LIG1 0.0002 12 C 0.5258 -3.4112 1.1261 C.2 1 LIG1 0.2276 13 C -0.7925 -4.6431 -0.7512 C.3 1 LIG1 0.0653 14 C 0.5495 -0.9645 1.7461 C.2 1 LIG1 0.1308 15 C -0.6702 -0.4308 1.9255 C.2 1 LIG1 0.0157 16 C -0.4363 -6.0880 -0.3697 C.3 1 LIG1 -0.0382 17 C 1.8235 -0.5100 2.2952 C.2 1 LIG1 0.3521 18 C -0.4979 2.3663 1.8257 C.3 1 LIG1 0.0176 19 C -0.7590 3.7288 2.4783 C.3 1 LIG1 0.0504 20 C -0.4067 5.9787 2.0853 C.2 1 LIG1 0.0732 21 H -0.8672 -1.8518 -0.7799 H 1 LIG1 0.0516 22 H -1.5841 -4.0018 1.1752 H 1 LIG1 0.0438 23 H -2.3883 -1.7218 1.8433 H 1 LIG1 0.0337 24 H -2.3456 -0.5096 0.5539 H 1 LIG1 0.0337 25 H -1.7794 -4.6571 -1.2148 H 1 LIG1 0.0598 26 H -0.4970 -6.7470 -1.2363 H 1 LIG1 0.0255 27 H 0.5755 -6.1638 0.0296 H 1 LIG1 0.0255 28 H -1.1220 -6.4736 0.3850 H 1 LIG1 0.0255 29 H -0.1750 -3.3571 -2.0633 H 1 LIG1 0.2098 30 H 0.5709 2.2262 1.6639 H 1 LIG1 0.0398 31 H -0.9788 2.3140 0.8484 H 1 LIG1 0.0398 32 H 3.7059 -0.9107 2.1468 H 1 LIG1 0.2954 33 H -1.8318 3.8509 2.6434 H 1 LIG1 0.0517 34 H -0.2766 3.7573 3.4580 H 1 LIG1 0.0517 35 H -0.8867 6.1833 3.0448 H 1 LIG1 0.0990 36 H -0.1054 8.0459 1.7693 H 1 LIG1 0.1431 37 H 0.4744 7.0773 0.5175 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.4041 1.2224 0.3095 S.3 1 LIG1 -0.1256 2 O 0.1712 -5.6334 -0.5316 O.3 1 LIG1 -0.3912 3 O 2.2479 -3.0105 -0.6222 O.2 1 LIG1 -0.2748 4 O 3.1286 -0.0313 0.4441 O.3 1 LIG1 -0.4762 5 O 1.7079 1.6149 -0.1958 O.2 1 LIG1 -0.2437 6 N 1.0344 -1.7754 0.9869 N.am 1 LIG1 -0.2603 7 N -1.3200 4.5053 2.7279 N.2 1 LIG1 -0.2761 8 N 0.2031 6.0015 3.7084 N.pl3 1 LIG1 -0.3494 9 C -0.1120 -2.4379 1.6034 C.3 1 LIG1 0.0493 10 C 0.3609 -3.7476 0.9450 C.3 1 LIG1 0.0809 11 C -1.2429 -1.5028 1.1153 C.3 1 LIG1 0.0002 12 C 1.4356 -2.8770 0.2679 C.2 1 LIG1 0.2276 13 C -0.5357 -4.5159 -0.0324 C.3 1 LIG1 0.0653 14 C 0.8293 -0.4646 0.6133 C.2 1 LIG1 0.1308 15 C -0.4976 -0.2595 0.6520 C.2 1 LIG1 0.0157 16 C -1.8255 -5.0264 0.6251 C.3 1 LIG1 -0.0382 17 C 1.8794 0.4809 0.2464 C.2 1 LIG1 0.3521 18 C -1.0164 2.2751 1.7341 C.3 1 LIG1 0.0176 19 C -1.6114 3.6824 1.5705 C.3 1 LIG1 0.0504 20 C -0.2172 5.1727 2.6903 C.2 1 LIG1 0.0732 21 H -0.0228 -2.4732 2.6907 H 1 LIG1 0.0516 22 H 0.7837 -4.4041 1.7074 H 1 LIG1 0.0438 23 H -1.9474 -1.2626 1.9120 H 1 LIG1 0.0337 24 H -1.7987 -1.9236 0.2775 H 1 LIG1 0.0337 25 H -0.7996 -3.8857 -0.8831 H 1 LIG1 0.0598 26 H -2.4405 -5.5764 -0.0879 H 1 LIG1 0.0255 27 H -1.6067 -5.6927 1.4603 H 1 LIG1 0.0255 28 H -2.4286 -4.2039 1.0090 H 1 LIG1 0.0255 29 H -0.3693 -6.0727 -1.1704 H 1 LIG1 0.2098 30 H -1.4063 1.7982 2.6340 H 1 LIG1 0.0398 31 H 0.0659 2.3322 1.8481 H 1 LIG1 0.0398 32 H 3.8066 0.5777 0.1964 H 1 LIG1 0.2954 33 H -1.2494 4.1356 0.6440 H 1 LIG1 0.0517 34 H -2.6933 3.6078 1.4566 H 1 LIG1 0.0517 35 H 0.4703 5.1264 1.8430 H 1 LIG1 0.0990 36 H 1.0654 6.5261 3.6836 H 1 LIG1 0.1431 37 H -0.3260 6.1463 4.5560 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0151 0.4879 2.6787 S.3 1 LIG1 -0.1256 2 O -0.6765 -5.5372 -1.1335 O.3 1 LIG1 -0.3912 3 O 2.0253 -3.8707 0.4709 O.2 1 LIG1 -0.2748 4 O 3.2639 -1.1400 1.6227 O.3 1 LIG1 -0.4762 5 O 2.0500 -0.1077 3.2341 O.2 1 LIG1 -0.2437 6 N 0.9796 -1.7723 0.1641 N.am 1 LIG1 -0.2603 7 N -0.2613 4.4908 2.8815 N.2 1 LIG1 -0.2761 8 N -0.5630 6.4723 1.6563 N.pl3 1 LIG1 -0.3494 9 C -0.2178 -1.7295 -0.6715 C.3 1 LIG1 0.0493 10 C -0.0138 -3.2330 -0.9446 C.3 1 LIG1 0.0809 11 C -1.2131 -1.0642 0.3046 C.3 1 LIG1 0.0002 12 C 1.2181 -3.1136 -0.0240 C.2 1 LIG1 0.2276 13 C -1.0469 -4.3079 -0.5428 C.3 1 LIG1 0.0653 14 C 0.9457 -0.9819 1.2933 C.2 1 LIG1 0.1308 15 C -0.3248 -0.5683 1.4366 C.2 1 LIG1 0.0157 16 C -1.2316 -4.5712 0.9671 C.3 1 LIG1 -0.0382 17 C 2.0899 -0.6885 2.1517 C.2 1 LIG1 0.3521 18 C -0.3553 2.1183 2.2378 C.3 1 LIG1 0.0176 19 C -0.8222 3.1988 3.2256 C.3 1 LIG1 0.0504 20 C -0.9570 5.2203 2.0775 C.2 1 LIG1 0.0732 21 H -0.0554 -1.1362 -1.5735 H 1 LIG1 0.0516 22 H 0.2743 -3.3447 -1.9913 H 1 LIG1 0.0438 23 H -1.9742 -1.7470 0.6754 H 1 LIG1 0.0337 24 H -1.7255 -0.2228 -0.1628 H 1 LIG1 0.0337 25 H -2.0172 -4.0312 -0.9564 H 1 LIG1 0.0598 26 H -0.3382 -5.0074 1.4151 H 1 LIG1 0.0255 27 H -1.4679 -3.6698 1.5275 H 1 LIG1 0.0255 28 H -2.0464 -5.2761 1.1352 H 1 LIG1 0.0255 29 H -0.6533 -5.4281 -2.0719 H 1 LIG1 0.2098 30 H 0.7335 2.0708 2.2208 H 1 LIG1 0.0398 31 H -0.6803 2.3565 1.2245 H 1 LIG1 0.0398 32 H 4.0009 -0.9577 2.1845 H 1 LIG1 0.2954 33 H -1.9142 3.2225 3.2666 H 1 LIG1 0.0517 34 H -0.4972 2.9330 4.2320 H 1 LIG1 0.0517 35 H -1.9152 4.8950 1.6668 H 1 LIG1 0.0990 36 H -1.1040 7.0479 1.0274 H 1 LIG1 0.1431 37 H 0.2991 6.9074 1.9509 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE IMIPENEM 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.9412 1.7283 -0.2498 S.3 1 LIG1 -0.1256 2 O -0.2150 -5.9129 -0.4695 O.3 1 LIG1 -0.3912 3 O 1.9057 -3.2753 -0.6796 O.2 1 LIG1 -0.2748 4 O 2.0442 1.3896 0.1914 O.3 1 LIG1 -0.4762 5 O 2.9544 -0.5191 0.9953 O.2 1 LIG1 -0.2437 6 N 0.4207 -1.8744 0.5112 N.am 1 LIG1 -0.2603 7 N -1.1034 4.5048 2.7329 N.2 1 LIG1 -0.2761 8 N 0.2192 5.4182 4.4461 N.pl3 1 LIG1 -0.3494 9 C -0.9798 -2.2748 0.5744 C.3 1 LIG1 0.0493 10 C -0.6007 -3.5440 -0.2103 C.3 1 LIG1 0.0809 11 C -1.6349 -1.0112 -0.0210 C.3 1 LIG1 0.0002 12 C 0.8365 -2.9796 -0.1908 C.2 1 LIG1 0.2276 13 C -0.7541 -4.9459 0.4090 C.3 1 LIG1 0.0653 14 C 0.6576 -0.5268 0.3627 C.2 1 LIG1 0.1308 15 C -0.5235 0.0294 0.0314 C.2 1 LIG1 0.0157 16 C -0.1219 -5.1403 1.8005 C.3 1 LIG1 -0.0382 17 C 1.9738 0.0783 0.5567 C.2 1 LIG1 0.3521 18 C -0.8922 2.4358 1.4188 C.3 1 LIG1 0.0176 19 C -1.1117 3.9564 1.3908 C.3 1 LIG1 0.0504 20 C 0.0432 4.8763 3.1910 C.2 1 LIG1 0.0732 21 H -1.2971 -2.4822 1.5971 H 1 LIG1 0.0516 22 H -1.0459 -3.4988 -1.2052 H 1 LIG1 0.0438 23 H -2.5000 -0.6879 0.5587 H 1 LIG1 0.0337 24 H -1.9478 -1.1617 -1.0546 H 1 LIG1 0.0337 25 H -1.8180 -5.1673 0.4997 H 1 LIG1 0.0598 26 H -0.3168 -6.1458 2.1746 H 1 LIG1 0.0255 27 H 0.9603 -5.0082 1.7800 H 1 LIG1 0.0255 28 H -0.5304 -4.4422 2.5304 H 1 LIG1 0.0255 29 H -0.6649 -5.8544 -1.2986 H 1 LIG1 0.2098 30 H -1.6594 1.9508 2.0234 H 1 LIG1 0.0398 31 H 0.0690 2.1987 1.8747 H 1 LIG1 0.0398 32 H 2.9109 1.7447 0.3133 H 1 LIG1 0.2954 33 H -0.3640 4.4302 0.7495 H 1 LIG1 0.0517 34 H -2.0748 4.1753 0.9286 H 1 LIG1 0.0517 35 H 0.9657 4.7849 2.6136 H 1 LIG1 0.0990 36 H 1.1145 5.7110 4.8096 H 1 LIG1 0.1431 37 H -0.5402 5.5647 5.0952 H 1 LIG1 0.1431 @BOND 1 1 15 1 2 1 18 1 3 2 29 1 4 2 13 1 5 3 12 2 6 4 17 1 7 4 32 1 8 5 17 2 9 6 9 1 10 6 12 am 11 6 14 1 12 7 19 1 13 7 20 2 14 8 20 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 1 22 10 22 1 23 11 15 1 24 11 23 1 25 11 24 1 26 13 16 1 27 13 25 1 28 14 15 2 29 14 17 1 30 16 26 1 31 16 27 1 32 16 28 1 33 18 19 1 34 18 30 1 35 18 31 1 36 19 33 1 37 19 34 1 38 20 35 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.3913 0.3350 2.4580 S.3 1 LIG1 -0.1311 2 S 3.5620 0.9746 1.4856 S.3 1 LIG1 -0.0801 3 O -1.4387 3.6274 5.3921 O.2 1 LIG1 -0.2731 4 O 1.8280 3.2528 5.4061 O.3 1 LIG1 -0.4763 5 O -3.9362 -0.8633 5.5620 O.2 1 LIG1 -0.2734 6 OXT 2.0309 4.4370 3.4860 O.2 1 LIG1 -0.2437 7 O -4.1942 -1.9103 2.7708 O.2 1 LIG1 -0.2700 8 O -5.8648 5.1577 1.3266 O.3 1 LIG1 -0.5068 9 O -4.5587 -4.2001 1.1691 O.2 1 LIG1 -0.2870 10 N -0.2867 1.8964 4.2545 N.am 1 LIG1 -0.2490 11 N -3.3355 1.1484 4.7573 N.am 1 LIG1 -0.2999 12 N -6.0873 -0.8535 3.4042 N.am 1 LIG1 -0.2961 13 N 5.8773 1.1011 0.0333 N.ar 1 LIG1 -0.2233 14 N 4.4844 2.7145 -0.4667 N.ar 1 LIG1 -0.1015 15 N 6.4725 1.8520 -0.9249 N.ar 1 LIG1 -0.0435 16 N -8.5464 -3.6615 1.6583 N.ar 1 LIG1 -0.3637 17 N 5.6406 2.8088 -1.2178 N.ar 1 LIG1 -0.0222 18 C -0.9627 0.6003 4.2122 C.3 1 LIG1 0.1042 19 CA -1.9631 1.1382 5.2451 C.3 1 LIG1 0.1284 20 C -1.2568 2.4804 5.0444 C.2 1 LIG1 0.2440 21 CA 0.7809 2.3821 3.4920 C.2 1 LIG1 0.1228 22 C 1.0369 1.8261 2.2729 C.2 1 LIG1 -0.0211 23 C 0.2392 0.6397 1.7125 C.3 1 LIG1 0.0196 24 C -4.2108 0.1388 4.9014 C.2 1 LIG1 0.2386 25 C 2.2132 2.1869 1.3641 C.3 1 LIG1 0.0253 26 C 1.6035 3.4458 4.0732 C.2 1 LIG1 0.3514 27 CA -5.6251 0.2538 4.2626 C.3 1 LIG1 0.1252 28 C -5.6892 1.5294 3.4693 C.ar 1 LIG1 -0.0182 29 C -5.1820 1.6336 2.1490 C.ar 1 LIG1 -0.0529 30 C -6.2594 2.6929 4.0381 C.ar 1 LIG1 -0.0529 31 C -5.4237 -1.8611 2.7930 C.2 1 LIG1 0.2500 32 C 4.6803 1.6420 0.2920 C.ar 1 LIG1 0.2094 33 C -5.2386 2.8432 1.4312 C.ar 1 LIG1 -0.0199 34 C -6.3221 3.9073 3.3279 C.ar 1 LIG1 -0.0199 35 C -6.2984 -2.8529 2.1388 C.ar 1 LIG1 0.0991 36 C -5.8102 3.9842 2.0204 C.ar 1 LIG1 0.1169 37 C -5.7617 -4.0047 1.3409 C.ar 1 LIG1 0.1941 38 C -7.6546 -2.7706 2.2378 C.ar 1 LIG1 0.0177 39 C 6.5383 -0.0611 0.5927 C.3 1 LIG1 0.0346 40 C -6.7466 -4.9328 0.7418 C.ar 1 LIG1 0.0048 41 C -8.0671 -4.7307 0.9188 C.ar 1 LIG1 0.0165 42 C -9.1221 -5.6452 0.3312 C.3 1 LIG1 -0.0243 43 H -0.3523 -0.2179 4.5973 H 1 LIG1 0.0644 44 HA -1.8335 0.7011 6.2366 H 1 LIG1 0.0622 45 H -3.6258 1.9532 4.2199 H 1 LIG1 0.1496 46 H 0.8383 -0.2629 1.8333 H 1 LIG1 0.0423 47 H 0.0830 0.7729 0.6419 H 1 LIG1 0.0423 48 H 1.8582 2.2181 0.3336 H 1 LIG1 0.0427 49 H 2.6231 3.1742 1.5528 H 1 LIG1 0.0427 50 HA -6.3315 0.3011 5.0922 H 1 LIG1 0.0646 51 H -7.0905 -0.8953 3.3103 H 1 LIG1 0.1501 52 H 2.3275 3.9581 5.7874 H 1 LIG1 0.2954 53 H -4.7257 0.7752 1.6780 H 1 LIG1 0.0622 54 H -6.6541 2.6575 5.0430 H 1 LIG1 0.0622 55 H -4.8391 2.8929 0.4287 H 1 LIG1 0.0654 56 H -6.7627 4.7771 3.7930 H 1 LIG1 0.0654 57 H -8.1750 -1.9988 2.7851 H 1 LIG1 0.0816 58 H 7.5191 -0.2012 0.1364 H 1 LIG1 0.0474 59 H 6.6636 0.0714 1.6675 H 1 LIG1 0.0474 60 H 5.9329 -0.9493 0.4106 H 1 LIG1 0.0474 61 H -9.5418 -3.5343 1.7768 H 1 LIG1 0.1650 62 H -6.3822 -5.7695 0.1637 H 1 LIG1 0.0673 63 H -6.2649 5.8610 1.8144 H 1 LIG1 0.2921 64 H -10.1305 -5.3159 0.5853 H 1 LIG1 0.0292 65 H -9.0368 -5.6691 -0.7555 H 1 LIG1 0.0292 66 H -8.9921 -6.6604 0.7070 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0799 0.5102 5.3665 S.3 1 LIG1 -0.1311 2 S 3.6733 1.7000 2.1510 S.3 1 LIG1 -0.0801 3 O -2.0476 4.5671 4.6762 O.2 1 LIG1 -0.2731 4 O -0.0039 4.7582 2.2608 O.3 1 LIG1 -0.4763 5 O -3.9837 -0.3111 4.3635 O.2 1 LIG1 -0.2734 6 OXT 1.7421 5.3083 3.5992 O.2 1 LIG1 -0.2437 7 O -8.2236 0.7568 3.0063 O.2 1 LIG1 -0.2700 8 O -2.7259 0.0431 -2.3388 O.3 1 LIG1 -0.5068 9 O -10.5696 -0.7505 3.4921 O.2 1 LIG1 -0.2870 10 N -0.6101 2.7617 4.1306 N.am 1 LIG1 -0.2490 11 N -3.6046 1.8596 3.8625 N.am 1 LIG1 -0.2999 12 N -6.3220 -0.4271 2.9100 N.am 1 LIG1 -0.2961 13 N 6.1969 1.7585 1.0953 N.ar 1 LIG1 -0.2233 14 N 6.0497 2.8652 2.9787 N.ar 1 LIG1 -0.1015 15 N 7.4290 2.2592 1.3549 N.ar 1 LIG1 -0.0435 16 N -8.1884 -4.0274 3.6529 N.ar 1 LIG1 -0.3637 17 N 7.3354 2.9155 2.4747 N.ar 1 LIG1 -0.0222 18 C -1.1822 1.4217 4.2459 C.3 1 LIG1 0.1042 19 CA -2.4767 2.0585 4.7643 C.3 1 LIG1 0.1284 20 C -1.7666 3.3957 4.5396 C.2 1 LIG1 0.2440 21 CA 0.6978 3.1574 3.8280 C.2 1 LIG1 0.1228 22 C 1.7242 2.2859 4.0437 C.2 1 LIG1 -0.0211 23 C 1.5104 0.8528 4.5520 C.3 1 LIG1 0.0196 24 C -4.2641 0.7006 3.7181 C.2 1 LIG1 0.2386 25 C 3.1895 2.5427 3.6872 C.3 1 LIG1 0.0253 26 C 0.8992 4.4858 3.2477 C.2 1 LIG1 0.3514 27 CA -5.3939 0.6801 2.6747 C.3 1 LIG1 0.1252 28 C -4.6980 0.4873 1.3629 C.ar 1 LIG1 -0.0182 29 C -4.2353 -0.7779 0.9191 C.ar 1 LIG1 -0.0529 30 C -4.4706 1.5950 0.5122 C.ar 1 LIG1 -0.0529 31 C -7.6545 -0.3331 3.0754 C.2 1 LIG1 0.2500 32 C 5.3836 2.1381 2.0887 C.ar 1 LIG1 0.2094 33 C -3.5768 -0.9293 -0.3163 C.ar 1 LIG1 -0.0199 34 C -3.8131 1.4541 -0.7250 C.ar 1 LIG1 -0.0199 35 C -8.3329 -1.6162 3.3358 C.ar 1 LIG1 0.0991 36 C -3.3645 0.1883 -1.1419 C.ar 1 LIG1 0.1169 37 C -9.8158 -1.7226 3.5338 C.ar 1 LIG1 0.1941 38 C -7.6301 -2.7805 3.4111 C.ar 1 LIG1 0.0177 39 C 5.9452 0.9654 -0.0913 C.3 1 LIG1 0.0346 40 C -10.3708 -3.0706 3.7892 C.ar 1 LIG1 0.0048 41 C -9.5567 -4.1436 3.8377 C.ar 1 LIG1 0.0165 42 C -10.0652 -5.5471 4.0955 C.3 1 LIG1 -0.0243 43 H -1.2795 0.9140 3.2840 H 1 LIG1 0.0644 44 HA -2.6862 1.8204 5.8082 H 1 LIG1 0.0622 45 H -3.8875 2.6493 3.3001 H 1 LIG1 0.1496 46 H 2.2980 0.5915 5.2590 H 1 LIG1 0.0423 47 H 1.6081 0.1720 3.7062 H 1 LIG1 0.0423 48 H 3.4339 3.5963 3.5889 H 1 LIG1 0.0427 49 H 3.8139 2.1776 4.5032 H 1 LIG1 0.0427 50 HA -5.9118 1.6407 2.7027 H 1 LIG1 0.0646 51 H -5.9031 -1.3409 2.9942 H 1 LIG1 0.1501 52 H 0.1043 5.6295 1.9121 H 1 LIG1 0.2954 53 H -4.3771 -1.6518 1.5376 H 1 LIG1 0.0622 54 H -4.8063 2.5768 0.8129 H 1 LIG1 0.0622 55 H -3.2335 -1.9053 -0.6270 H 1 LIG1 0.0654 56 H -3.6560 2.3214 -1.3494 H 1 LIG1 0.0654 57 H -6.5590 -2.8482 3.2901 H 1 LIG1 0.0816 58 H 6.8573 0.8547 -0.6792 H 1 LIG1 0.0474 59 H 5.5887 -0.0234 0.1983 H 1 LIG1 0.0474 60 H 5.1865 1.4533 -0.7034 H 1 LIG1 0.0474 61 H -7.6004 -4.8481 3.6958 H 1 LIG1 0.1650 62 H -11.4366 -3.1711 3.9348 H 1 LIG1 0.0673 63 H -2.6386 0.8542 -2.8155 H 1 LIG1 0.2921 64 H -9.2549 -6.2772 4.0976 H 1 LIG1 0.0292 65 H -10.5668 -5.5941 5.0625 H 1 LIG1 0.0292 66 H -10.7803 -5.8360 3.3248 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 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N.ar 1 LIG1 -0.3637 17 N 7.0389 1.4523 2.6401 N.ar 1 LIG1 -0.0222 18 C -1.5274 3.5763 2.5663 C.3 1 LIG1 0.1042 19 CA -2.7483 3.8615 3.4500 C.3 1 LIG1 0.1284 20 C -1.9170 3.2563 4.5910 C.2 1 LIG1 0.2440 21 CA 0.4890 2.6462 3.9064 C.2 1 LIG1 0.1228 22 C 1.4394 3.1307 3.0572 C.2 1 LIG1 -0.0211 23 C 1.1130 4.0668 1.8846 C.3 1 LIG1 0.0196 24 C -4.1342 1.8078 2.8565 C.2 1 LIG1 0.2386 25 C 2.9116 2.7154 3.0513 C.3 1 LIG1 0.0253 26 C 0.7889 1.6717 4.9565 C.2 1 LIG1 0.3514 27 CA -5.5516 1.3649 2.4562 C.3 1 LIG1 0.1252 28 C -5.6025 1.5380 0.9699 C.ar 1 LIG1 -0.0182 29 C -5.0370 0.6003 0.0683 C.ar 1 LIG1 -0.0529 30 C -6.2304 2.6761 0.4107 C.ar 1 LIG1 -0.0529 31 C -6.7899 -0.5179 3.5603 C.2 1 LIG1 0.2500 32 C 5.0150 1.3236 1.9691 C.ar 1 LIG1 0.2094 33 C -5.0968 0.7900 -1.3256 C.ar 1 LIG1 -0.0199 34 C -6.2959 2.8750 -0.9818 C.ar 1 LIG1 -0.0199 35 C -6.7569 -1.9771 3.7700 C.ar 1 LIG1 0.0991 36 C -5.7279 1.9295 -1.8540 C.ar 1 LIG1 0.1169 37 C -7.7948 -2.7034 4.5731 C.ar 1 LIG1 0.1941 38 C -5.7641 -2.7419 3.2364 C.ar 1 LIG1 0.0177 39 C 5.4026 -0.4067 0.1528 C.3 1 LIG1 0.0346 40 C -7.6440 -4.1694 4.7084 C.ar 1 LIG1 0.0048 41 C -6.6080 -4.8036 4.1247 C.ar 1 LIG1 0.0165 42 C -6.4005 -6.3006 4.2277 C.3 1 LIG1 -0.0243 43 H -1.6820 2.8251 1.7902 H 1 LIG1 0.0644 44 HA -2.9246 4.9318 3.5605 H 1 LIG1 0.0622 45 H -4.7885 3.7006 2.9620 H 1 LIG1 0.1496 46 H 1.1350 3.4820 0.9649 H 1 LIG1 0.0423 47 H 1.8894 4.8265 1.7930 H 1 LIG1 0.0423 48 H 3.5224 3.6061 2.9011 H 1 LIG1 0.0427 49 H 3.2471 2.2941 3.9943 H 1 LIG1 0.0427 50 HA -6.2759 2.0170 2.9479 H 1 LIG1 0.0646 51 H -5.1034 -0.6952 2.4582 H 1 LIG1 0.1501 52 H 0.0484 0.0472 5.6922 H 1 LIG1 0.2954 53 H -4.5389 -0.2801 0.4471 H 1 LIG1 0.0622 54 H -6.6737 3.4151 1.0620 H 1 LIG1 0.0622 55 H -4.6554 0.0593 -1.9876 H 1 LIG1 0.0654 56 H -6.7836 3.7552 -1.3744 H 1 LIG1 0.0654 57 H -4.9538 -2.3492 2.6400 H 1 LIG1 0.0816 58 H 6.2816 -0.9414 -0.2094 H 1 LIG1 0.0474 59 H 4.6672 -1.1311 0.5034 H 1 LIG1 0.0474 60 H 4.9742 0.1678 -0.6688 H 1 LIG1 0.0474 61 H -4.8901 -4.6170 2.9595 H 1 LIG1 0.1650 62 H -8.3800 -4.7132 5.2827 H 1 LIG1 0.0673 63 H -6.2327 2.9097 -3.4525 H 1 LIG1 0.2921 64 H -5.5084 -6.6237 3.6896 H 1 LIG1 0.0292 65 H -6.2919 -6.5948 5.2719 H 1 LIG1 0.0292 66 H -7.2581 -6.8293 3.8108 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.3906 2.3318 1.3141 S.3 1 LIG1 -0.1311 2 S 3.6919 2.4823 1.3569 S.3 1 LIG1 -0.0801 3 O -1.5205 1.8779 5.8045 O.2 1 LIG1 -0.2731 4 O 1.5572 2.8192 5.6533 O.3 1 LIG1 -0.4763 5 O -3.3308 0.4725 3.5452 O.2 1 LIG1 -0.2734 6 OXT 2.2333 0.7455 5.0364 O.2 1 LIG1 -0.2437 7 O -7.9050 0.4687 4.0340 O.2 1 LIG1 -0.2700 8 O -4.7969 1.7173 -2.9191 O.3 1 LIG1 -0.5068 9 O -9.4962 -1.6552 5.0185 O.2 1 LIG1 -0.2870 10 N -0.4924 2.5704 3.7822 N.am 1 LIG1 -0.2490 11 N -3.7133 2.7209 3.4663 N.am 1 LIG1 -0.2999 12 N -5.9733 -0.1419 3.0736 N.am 1 LIG1 -0.2961 13 N 6.2584 2.0527 0.5118 N.ar 1 LIG1 -0.2233 14 N 5.2530 0.2033 1.1137 N.ar 1 LIG1 -0.1015 15 N 7.1474 1.0456 0.3338 N.ar 1 LIG1 -0.0435 16 N -6.5613 -4.1612 3.7775 N.ar 1 LIG1 -0.3637 17 N 6.5447 -0.0503 0.6930 N.ar 1 LIG1 -0.0222 18 C -1.3343 3.3198 2.8471 C.3 1 LIG1 0.1042 19 CA -2.4445 3.3242 3.9104 C.3 1 LIG1 0.1284 20 C -1.4811 2.4601 4.7416 C.2 1 LIG1 0.2440 21 CA 0.7722 1.9993 3.5978 C.2 1 LIG1 0.1228 22 C 1.2044 1.7202 2.3346 C.2 1 LIG1 -0.0211 23 C 0.3910 2.0594 1.0777 C.3 1 LIG1 0.0196 24 C -4.0676 1.4298 3.3022 C.2 1 LIG1 0.2386 25 C 2.5884 1.1766 1.9746 C.3 1 LIG1 0.0253 26 C 1.5964 1.7662 4.7853 C.2 1 LIG1 0.3514 27 CA -5.4752 1.1911 2.7310 C.3 1 LIG1 0.1252 28 C -5.3007 1.3007 1.2477 C.ar 1 LIG1 -0.0182 29 C -4.7665 0.2499 0.4588 C.ar 1 LIG1 -0.0529 30 C -5.6604 2.4943 0.5783 C.ar 1 LIG1 -0.0529 31 C -7.1262 -0.4274 3.7066 C.2 1 LIG1 0.2500 32 C 5.1246 1.5189 0.9829 C.ar 1 LIG1 0.2094 33 C -4.5971 0.3858 -0.9323 C.ar 1 LIG1 -0.0199 34 C -5.4957 2.6400 -0.8126 C.ar 1 LIG1 -0.0199 35 C -7.3508 -1.8634 3.9554 C.ar 1 LIG1 0.0991 36 C -4.9619 1.5834 -1.5714 C.ar 1 LIG1 0.1169 37 C -8.5851 -2.3852 4.6290 C.ar 1 LIG1 0.1941 38 C -6.4298 -2.7943 3.5804 C.ar 1 LIG1 0.0177 39 C 6.6092 3.4248 0.2040 C.3 1 LIG1 0.0346 40 C -8.6855 -3.8493 4.8204 C.ar 1 LIG1 0.0048 41 C -7.6953 -4.6602 4.3982 C.ar 1 LIG1 0.0165 42 C -7.7407 -6.1650 4.5661 C.3 1 LIG1 -0.0243 43 H -0.9518 4.3209 2.6421 H 1 LIG1 0.0644 44 HA -2.5891 4.3229 4.3236 H 1 LIG1 0.0622 45 H -4.4237 3.3931 3.2169 H 1 LIG1 0.1496 46 H 0.4985 1.2616 0.3426 H 1 LIG1 0.0423 47 H 0.8128 2.9592 0.6298 H 1 LIG1 0.0423 48 H 3.0856 0.6722 2.7976 H 1 LIG1 0.0427 49 H 2.4719 0.4166 1.2015 H 1 LIG1 0.0427 50 HA -6.1441 1.9694 3.1031 H 1 LIG1 0.0646 51 H -5.3623 -0.9107 2.8431 H 1 LIG1 0.1501 52 H 2.0576 2.6515 6.4367 H 1 LIG1 0.2954 53 H -4.4665 -0.6766 0.9259 H 1 LIG1 0.0622 54 H -6.0696 3.3199 1.1419 H 1 LIG1 0.0622 55 H -4.1832 -0.4303 -1.5062 H 1 LIG1 0.0654 56 H -5.7797 3.5658 -1.2910 H 1 LIG1 0.0654 57 H -5.4974 -2.5575 3.0897 H 1 LIG1 0.0816 58 H 7.6340 3.4853 -0.1646 H 1 LIG1 0.0474 59 H 5.9348 3.8123 -0.5599 H 1 LIG1 0.0474 60 H 6.5195 4.0357 1.1025 H 1 LIG1 0.0474 61 H -5.8327 -4.7912 3.4721 H 1 LIG1 0.1650 62 H -9.5659 -4.2476 5.3035 H 1 LIG1 0.0673 63 H -5.0727 2.5596 -3.2462 H 1 LIG1 0.2921 64 H -6.8485 -6.6446 4.1616 H 1 LIG1 0.0292 65 H -7.8156 -6.4240 5.6226 H 1 LIG1 0.0292 66 H -8.6096 -6.5754 4.0508 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.5774 1.8792 0.2580 S.3 1 LIG1 -0.1311 2 S 4.3312 2.8068 1.2195 S.3 1 LIG1 -0.0801 3 O -1.0282 -0.5370 3.9402 O.2 1 LIG1 -0.2731 4 O 2.2444 -0.6681 3.8842 O.3 1 LIG1 -0.4763 5 O -3.8419 -1.8370 2.2063 O.2 1 LIG1 -0.2734 6 OXT 2.4047 1.4042 4.7852 O.2 1 LIG1 -0.2437 7 O -7.2256 -0.4301 -0.4896 O.2 1 LIG1 -0.2700 8 O -5.0882 4.2008 5.2795 O.3 1 LIG1 -0.5068 9 O -9.6439 -1.8124 -0.9911 O.2 1 LIG1 -0.2870 10 N 0.3034 0.3166 2.1762 N.am 1 LIG1 -0.2490 11 N -2.6796 -0.1778 1.2037 N.am 1 LIG1 -0.2999 12 N -6.2976 -0.8105 1.5158 N.am 1 LIG1 -0.2961 13 N 6.6854 4.1949 1.3521 N.ar 1 LIG1 -0.2233 14 N 5.1708 4.9790 2.7249 N.ar 1 LIG1 -0.1015 15 N 7.2488 5.2409 2.0038 N.ar 1 LIG1 -0.0435 16 N -9.2321 -3.4574 2.6910 N.ar 1 LIG1 -0.3637 17 N 6.3446 5.7025 2.8179 N.ar 1 LIG1 -0.0222 18 C -0.2493 0.1781 0.8295 C.3 1 LIG1 0.1042 19 CA -1.3439 -0.7233 1.4132 C.3 1 LIG1 0.1284 20 C -0.7409 -0.3579 2.7760 C.2 1 LIG1 0.2440 21 CA 1.3535 1.1151 2.6416 C.2 1 LIG1 0.1228 22 C 1.7096 2.2265 1.9352 C.2 1 LIG1 -0.0211 23 C 1.0475 2.6195 0.6065 C.3 1 LIG1 0.0196 24 C -3.8166 -0.7499 1.6265 C.2 1 LIG1 0.2386 25 C 2.8851 3.1474 2.2669 C.3 1 LIG1 0.0253 26 C 2.0513 0.6833 3.8550 C.2 1 LIG1 0.3514 27 CA -5.1129 0.0363 1.3657 C.3 1 LIG1 0.1252 28 C -5.1230 1.1128 2.4068 C.ar 1 LIG1 -0.0182 29 C -5.5221 0.8793 3.7475 C.ar 1 LIG1 -0.0529 30 C -4.7117 2.4250 2.0725 C.ar 1 LIG1 -0.0529 31 C -7.2612 -1.0085 0.5970 C.2 1 LIG1 0.2500 32 C 5.4330 4.0574 1.8050 C.ar 1 LIG1 0.2094 33 C -5.5122 1.9083 4.7086 C.ar 1 LIG1 -0.0199 34 C -4.6975 3.4607 3.0263 C.ar 1 LIG1 -0.0199 35 C -8.3191 -1.9493 1.0096 C.ar 1 LIG1 0.0991 36 C -5.0993 3.2031 4.3489 C.ar 1 LIG1 0.1169 37 C -9.4858 -2.2916 0.1315 C.ar 1 LIG1 0.1941 38 C -8.2809 -2.5607 2.2261 C.ar 1 LIG1 0.0177 39 C 7.4274 3.4431 0.3599 C.3 1 LIG1 0.0346 40 C -10.4772 -3.2522 0.6650 C.ar 1 LIG1 0.0048 41 C -10.3163 -3.7845 1.8926 C.ar 1 LIG1 0.0165 42 C -11.2961 -4.7722 2.4923 C.3 1 LIG1 -0.0243 43 H 0.4162 -0.3479 0.1433 H 1 LIG1 0.0644 44 HA -1.2305 -1.7682 1.1200 H 1 LIG1 0.0622 45 H -2.7357 0.7192 0.7427 H 1 LIG1 0.1496 46 H 1.7222 2.3466 -0.2050 H 1 LIG1 0.0423 47 H 0.9239 3.7017 0.5623 H 1 LIG1 0.0423 48 H 2.5712 4.1799 2.1109 H 1 LIG1 0.0427 49 H 3.1971 3.0994 3.3056 H 1 LIG1 0.0427 50 HA -5.0608 0.4660 0.3636 H 1 LIG1 0.0646 51 H -6.3644 -1.3224 2.3823 H 1 LIG1 0.1501 52 H 2.6596 -0.9499 4.6846 H 1 LIG1 0.2954 53 H -5.8340 -0.1083 4.0538 H 1 LIG1 0.0622 54 H -4.3969 2.6449 1.0627 H 1 LIG1 0.0622 55 H -5.8194 1.7001 5.7231 H 1 LIG1 0.0654 56 H -4.3766 4.4506 2.7366 H 1 LIG1 0.0654 57 H -7.4987 -2.4070 2.9548 H 1 LIG1 0.0816 58 H 8.4341 3.8472 0.2462 H 1 LIG1 0.0474 59 H 7.4974 2.3998 0.6684 H 1 LIG1 0.0474 60 H 6.9136 3.4977 -0.6002 H 1 LIG1 0.0474 61 H -9.1349 -3.8719 3.6074 H 1 LIG1 0.1650 62 H -11.3259 -3.5135 0.0498 H 1 LIG1 0.0673 63 H -4.7931 5.0291 4.9340 H 1 LIG1 0.2921 64 H -10.9933 -5.0867 3.4918 H 1 LIG1 0.0292 65 H -12.2872 -4.3234 2.5635 H 1 LIG1 0.0292 66 H -11.3672 -5.6605 1.8641 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4823 -1.4125 1.3246 S.3 1 LIG1 -0.1311 2 S 4.1246 2.9326 1.3069 S.3 1 LIG1 -0.0801 3 O -1.2757 0.1937 4.5620 O.2 1 LIG1 -0.2731 4 O 0.0560 2.9871 3.8246 O.3 1 LIG1 -0.4763 5 O -3.8933 -1.6722 2.9591 O.2 1 LIG1 -0.2734 6 OXT 1.9361 2.5528 5.0155 O.2 1 LIG1 -0.2437 7 O -6.6146 -1.4167 -0.7034 O.2 1 LIG1 -0.2700 8 O -5.3717 4.9936 3.3863 O.3 1 LIG1 -0.5068 9 O -8.9702 -2.9198 -1.1534 O.2 1 LIG1 -0.2870 10 N 0.2833 0.4015 2.7886 N.am 1 LIG1 -0.2490 11 N -2.4662 -0.5366 1.6231 N.am 1 LIG1 -0.2999 12 N -6.1079 -1.0431 1.4485 N.am 1 LIG1 -0.2961 13 N 6.2736 4.6145 1.1083 N.ar 1 LIG1 -0.2233 14 N 6.3739 3.3308 2.8791 N.ar 1 LIG1 -0.1015 15 N 7.4190 4.9311 1.7595 N.ar 1 LIG1 -0.0435 16 N -9.3458 -3.1589 2.8760 N.ar 1 LIG1 -0.3637 17 N 7.4731 4.1655 2.8104 N.ar 1 LIG1 -0.0222 18 C 0.0074 -0.3828 1.5862 C.3 1 LIG1 0.1042 19 CA -1.2325 -0.9504 2.2819 C.3 1 LIG1 0.1284 20 C -0.8374 -0.0479 3.4578 C.2 1 LIG1 0.2440 21 CA 1.3911 1.1927 3.1116 C.2 1 LIG1 0.1228 22 C 2.5842 0.9495 2.4977 C.2 1 LIG1 -0.0211 23 C 2.7619 -0.1213 1.4116 C.3 1 LIG1 0.0196 24 C -3.6954 -0.9008 2.0186 C.2 1 LIG1 0.2386 25 C 3.8571 1.7769 2.6841 C.3 1 LIG1 0.0253 26 C 1.2012 2.2846 4.0677 C.2 1 LIG1 0.3514 27 CA -4.8736 -0.2823 1.2471 C.3 1 LIG1 0.1252 28 C -5.0260 1.0911 1.8241 C.ar 1 LIG1 -0.0182 29 C -4.5073 2.2115 1.1328 C.ar 1 LIG1 -0.0529 30 C -5.6696 1.3344 3.0644 C.ar 1 LIG1 -0.0529 31 C -6.8875 -1.5723 0.4873 C.2 1 LIG1 0.2500 32 C 5.6617 3.6477 1.8036 C.ar 1 LIG1 0.2094 33 C -4.6207 3.5161 1.6504 C.ar 1 LIG1 -0.0199 34 C -5.7884 2.6352 3.5905 C.ar 1 LIG1 -0.0199 35 C -8.0535 -2.3241 0.9870 C.ar 1 LIG1 0.0991 36 C -5.2625 3.7304 2.8825 C.ar 1 LIG1 0.1169 37 C -9.0516 -2.9714 0.0736 C.ar 1 LIG1 0.1941 38 C -8.2772 -2.4683 2.3229 C.ar 1 LIG1 0.0177 39 C 5.8993 5.2874 -0.1195 C.3 1 LIG1 0.0346 40 C -10.1759 -3.6985 0.7042 C.ar 1 LIG1 0.0048 41 C -10.2772 -3.7626 2.0465 C.ar 1 LIG1 0.0165 42 C -11.4040 -4.4914 2.7494 C.3 1 LIG1 -0.0243 43 H -0.2070 0.2341 0.7113 H 1 LIG1 0.0644 44 HA -1.1576 -2.0221 2.4729 H 1 LIG1 0.0622 45 H -2.3832 0.1037 0.8471 H 1 LIG1 0.1496 46 H 3.7197 -0.6247 1.5445 H 1 LIG1 0.0423 47 H 2.8008 0.3780 0.4434 H 1 LIG1 0.0423 48 H 3.8754 2.3414 3.6117 H 1 LIG1 0.0427 49 H 4.7070 1.0965 2.7454 H 1 LIG1 0.0427 50 HA -4.6095 -0.2329 0.1890 H 1 LIG1 0.0646 51 H -6.3659 -1.2151 2.4084 H 1 LIG1 0.1501 52 H -0.0865 3.6672 4.4645 H 1 LIG1 0.2954 53 H -4.0088 2.0707 0.1849 H 1 LIG1 0.0622 54 H -6.0728 0.5097 3.6334 H 1 LIG1 0.0622 55 H -4.2134 4.3512 1.0994 H 1 LIG1 0.0654 56 H -6.2817 2.7853 4.5397 H 1 LIG1 0.0654 57 H -7.6381 -2.0566 3.0899 H 1 LIG1 0.0816 58 H 6.6492 6.0307 -0.3935 H 1 LIG1 0.0474 59 H 5.8131 4.5579 -0.9249 H 1 LIG1 0.0474 60 H 4.9392 5.7862 0.0147 H 1 LIG1 0.0474 61 H -9.4445 -3.2237 3.8795 H 1 LIG1 0.1650 62 H -10.9071 -4.1725 0.0656 H 1 LIG1 0.0673 63 H -5.8205 5.0255 4.2171 H 1 LIG1 0.2921 64 H -11.3112 -4.4298 3.8345 H 1 LIG1 0.0292 65 H -12.3651 -4.0615 2.4661 H 1 LIG1 0.0292 66 H -11.4043 -5.5449 2.4682 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1788 3.9207 4.0327 S.3 1 LIG1 -0.1311 2 S 4.3269 3.1395 1.8113 S.3 1 LIG1 -0.0801 3 O -0.8422 -0.5709 4.4208 O.2 1 LIG1 -0.2731 4 O 1.6197 -0.7563 2.4256 O.3 1 LIG1 -0.4763 5 O -4.3800 0.2275 3.9338 O.2 1 LIG1 -0.2734 6 OXT 3.1420 -0.3742 4.0624 O.2 1 LIG1 -0.2437 7 O -5.0985 -2.1286 0.0428 O.2 1 LIG1 -0.2700 8 O -7.9075 5.0052 0.6440 O.3 1 LIG1 -0.5068 9 O -6.4023 -4.6289 -0.2019 O.2 1 LIG1 -0.2870 10 N 0.1535 1.3738 3.5002 N.am 1 LIG1 -0.2490 11 N -2.8533 1.2357 2.6060 N.am 1 LIG1 -0.2999 12 N -5.7315 -0.8809 1.7948 N.am 1 LIG1 -0.2961 13 N 6.9412 3.5693 1.1280 N.ar 1 LIG1 -0.2233 14 N 6.7036 3.0254 3.2354 N.ar 1 LIG1 -0.1015 15 N 8.1814 3.5589 1.6740 N.ar 1 LIG1 -0.0435 16 N -8.3909 -3.6977 3.2059 N.ar 1 LIG1 -0.3637 17 N 8.0339 3.2351 2.9257 N.ar 1 LIG1 -0.0222 18 C -0.7580 2.4548 3.1280 C.3 1 LIG1 0.1042 19 CA -1.9195 1.6130 3.6615 C.3 1 LIG1 0.1284 20 C -0.8558 0.5475 3.9529 C.2 1 LIG1 0.2440 21 CA 1.5525 1.3339 3.4918 C.2 1 LIG1 0.1228 22 C 2.2529 2.5026 3.5481 C.2 1 LIG1 -0.0211 23 C 1.5776 3.8814 3.5596 C.3 1 LIG1 0.0196 24 C -4.0015 0.5737 2.8132 C.2 1 LIG1 0.2386 25 C 3.7756 2.6236 3.4648 C.3 1 LIG1 0.0253 26 C 2.2037 0.0281 3.3781 C.2 1 LIG1 0.3514 27 CA -4.8507 0.2660 1.5684 C.3 1 LIG1 0.1252 28 C -5.6703 1.4988 1.3450 C.ar 1 LIG1 -0.0182 29 C -5.2800 2.4395 0.3626 C.ar 1 LIG1 -0.0529 30 C -6.8457 1.7841 2.0859 C.ar 1 LIG1 -0.0529 31 C -5.7970 -1.9993 1.0487 C.2 1 LIG1 0.2500 32 C 6.0682 3.2442 2.0896 C.ar 1 LIG1 0.2094 33 C -6.0239 3.6112 0.1249 C.ar 1 LIG1 -0.0199 34 C -7.5966 2.9530 1.8561 C.ar 1 LIG1 -0.0199 35 C -6.7526 -3.0095 1.5392 C.ar 1 LIG1 0.0991 36 C -7.1858 3.8702 0.8726 C.ar 1 LIG1 0.1169 37 C -6.9868 -4.3124 0.8340 C.ar 1 LIG1 0.1941 38 C -7.4744 -2.8013 2.6754 C.ar 1 LIG1 0.0177 39 C 6.7407 3.8946 -0.2700 C.3 1 LIG1 0.0346 40 C -7.9719 -5.2402 1.4332 C.ar 1 LIG1 0.0048 41 C -8.6194 -4.9059 2.5669 C.ar 1 LIG1 0.0165 42 C -9.6372 -5.8129 3.2272 C.3 1 LIG1 -0.0243 43 H -0.7889 2.6382 2.0522 H 1 LIG1 0.0644 44 HA -2.3871 2.0533 4.5437 H 1 LIG1 0.0622 45 H -2.6091 1.4888 1.6597 H 1 LIG1 0.1496 46 H 1.6670 4.3139 2.5630 H 1 LIG1 0.0423 47 H 2.1099 4.5463 4.2400 H 1 LIG1 0.0423 48 H 4.1049 3.3635 4.1949 H 1 LIG1 0.0427 49 H 4.2986 1.7090 3.7280 H 1 LIG1 0.0427 50 HA -4.1819 0.0866 0.7244 H 1 LIG1 0.0646 51 H -6.3117 -0.8328 2.6186 H 1 LIG1 0.1501 52 H 2.0153 -1.6128 2.3795 H 1 LIG1 0.2954 53 H -4.3909 2.2612 -0.2244 H 1 LIG1 0.0622 54 H -7.1790 1.1006 2.8529 H 1 LIG1 0.0622 55 H -5.7004 4.3100 -0.6326 H 1 LIG1 0.0654 56 H -8.4860 3.1408 2.4395 H 1 LIG1 0.0654 57 H -7.4025 -1.9105 3.2817 H 1 LIG1 0.0816 58 H 7.6942 4.1085 -0.7546 H 1 LIG1 0.0474 59 H 6.2667 3.0539 -0.7769 H 1 LIG1 0.0474 60 H 6.0970 4.7705 -0.3531 H 1 LIG1 0.0474 61 H -8.8886 -3.4727 4.0560 H 1 LIG1 0.1650 62 H -8.1566 -6.1846 0.9422 H 1 LIG1 0.0673 63 H -8.6682 5.0812 1.1992 H 1 LIG1 0.2921 64 H -10.0500 -5.3666 4.1329 H 1 LIG1 0.0292 65 H -10.4615 -6.0152 2.5427 H 1 LIG1 0.0292 66 H -9.1758 -6.7632 3.4972 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPIRAMIDE 66 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4986 2.7486 1.3421 S.3 1 LIG1 -0.1311 2 S 4.4498 3.5132 2.2425 S.3 1 LIG1 -0.0801 3 O -0.5242 -1.0132 3.6877 O.2 1 LIG1 -0.2731 4 O 2.2864 0.1100 4.9329 O.3 1 LIG1 -0.4763 5 O -4.1531 -0.1449 3.9146 O.2 1 LIG1 -0.2734 6 OXT 3.4417 -0.5656 3.1051 O.2 1 LIG1 -0.2437 7 O -5.3970 -1.9270 -0.1272 O.2 1 LIG1 -0.2700 8 O -7.6817 5.2127 1.5670 O.3 1 LIG1 -0.5068 9 O -6.8679 -4.3107 -0.5340 O.2 1 LIG1 -0.2870 10 N 0.3613 1.1368 3.2302 N.am 1 LIG1 -0.2490 11 N -2.7473 1.0334 2.5939 N.am 1 LIG1 -0.2999 12 N -5.7846 -0.8771 1.8157 N.am 1 LIG1 -0.2961 13 N 7.0445 4.2439 1.7741 N.ar 1 LIG1 -0.2233 14 N 6.4403 2.4969 0.6010 N.ar 1 LIG1 -0.1015 15 N 8.1186 3.8759 1.0343 N.ar 1 LIG1 -0.0435 16 N -8.4620 -3.7162 3.1457 N.ar 1 LIG1 -0.3637 17 N 7.7538 2.8378 0.3397 N.ar 1 LIG1 -0.0222 18 C -0.6151 2.2152 3.0823 C.3 1 LIG1 0.1042 19 CA -1.6970 1.2508 3.5817 C.3 1 LIG1 0.1284 20 C -0.5927 0.1882 3.5404 C.2 1 LIG1 0.2440 21 CA 1.7143 1.0919 2.8773 C.2 1 LIG1 0.1228 22 C 2.1814 1.9413 1.9175 C.2 1 LIG1 -0.0211 23 C 1.3003 2.9992 1.2370 C.3 1 LIG1 0.0196 24 C -3.8829 0.3580 2.8225 C.2 1 LIG1 0.2386 25 C 3.6432 2.0708 1.4856 C.3 1 LIG1 0.0253 26 C 2.5758 0.1527 3.5993 C.2 1 LIG1 0.3514 27 CA -4.8596 0.2439 1.6399 C.3 1 LIG1 0.1252 28 C -5.6179 1.5349 1.6392 C.ar 1 LIG1 -0.0182 29 C -5.2477 2.5719 0.7502 C.ar 1 LIG1 -0.0529 30 C -6.7118 1.7837 2.5070 C.ar 1 LIG1 -0.0529 31 C -5.9877 -1.8898 0.9527 C.2 1 LIG1 0.2500 32 C 6.0461 3.3967 1.4950 C.ar 1 LIG1 0.2094 33 C -5.9338 3.8011 0.7225 C.ar 1 LIG1 -0.0199 34 C -7.4048 3.0094 2.4869 C.ar 1 LIG1 -0.0199 35 C -6.9516 -2.9058 1.4144 C.ar 1 LIG1 0.0991 36 C -7.0160 4.0221 1.5921 C.ar 1 LIG1 0.1169 37 C -7.3303 -4.0979 0.5866 C.ar 1 LIG1 0.1941 38 C -7.5479 -2.8060 2.6350 C.ar 1 LIG1 0.0177 39 C 7.1068 5.3799 2.6719 C.3 1 LIG1 0.0346 40 C -8.3074 -5.0448 1.1687 C.ar 1 LIG1 0.0048 41 C -8.8225 -4.8233 2.3943 C.ar 1 LIG1 0.0165 42 C -9.8251 -5.7556 3.0426 C.3 1 LIG1 -0.0243 43 H -0.4404 3.0496 3.7633 H 1 LIG1 0.0644 44 HA -2.0572 1.5071 4.5795 H 1 LIG1 0.0622 45 H -2.5935 1.4212 1.6740 H 1 LIG1 0.1496 46 H 1.5545 3.0652 0.1790 H 1 LIG1 0.0423 47 H 1.5307 3.9696 1.6768 H 1 LIG1 0.0423 48 H 4.2416 1.1917 1.7036 H 1 LIG1 0.0427 49 H 3.6761 2.1764 0.4009 H 1 LIG1 0.0427 50 HA -4.2808 0.1341 0.7208 H 1 LIG1 0.0646 51 H -6.2799 -0.9037 2.6940 H 1 LIG1 0.1501 52 H 2.8165 -0.5238 5.3908 H 1 LIG1 0.2954 53 H -4.4187 2.4246 0.0734 H 1 LIG1 0.0622 54 H -7.0259 1.0264 3.2102 H 1 LIG1 0.0622 55 H -5.6271 4.5733 0.0322 H 1 LIG1 0.0654 56 H -8.2328 3.1670 3.1625 H 1 LIG1 0.0654 57 H -7.3647 -2.0021 3.3325 H 1 LIG1 0.0816 58 H 8.0958 5.8390 2.6416 H 1 LIG1 0.0474 59 H 6.3634 6.1207 2.3767 H 1 LIG1 0.0474 60 H 6.8995 5.0526 3.6909 H 1 LIG1 0.0474 61 H -8.8618 -3.5751 4.0629 H 1 LIG1 0.1650 62 H -8.5945 -5.9110 0.5904 H 1 LIG1 0.0673 63 H -8.3914 5.2559 2.1892 H 1 LIG1 0.2921 64 H -10.1221 -5.4060 4.0322 H 1 LIG1 0.0292 65 H -10.7215 -5.8318 2.4266 H 1 LIG1 0.0292 66 H -9.3976 -6.7530 3.1493 H 1 LIG1 0.0292 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 1 7 4 52 1 8 5 24 2 9 6 26 2 10 7 31 2 11 8 36 1 12 8 63 1 13 9 37 2 14 10 18 1 15 10 20 am 16 10 21 1 17 11 24 am 18 11 45 1 19 11 19 1 20 12 31 am 21 12 51 1 22 12 27 1 23 13 15 ar 24 13 32 ar 25 13 39 1 26 14 17 ar 27 14 32 ar 28 15 17 ar 29 16 38 ar 30 16 41 ar 31 16 61 1 32 18 19 1 33 18 43 1 34 19 20 1 35 19 44 1 36 21 22 2 37 21 26 1 38 22 23 1 39 22 25 1 40 23 46 1 41 23 47 1 42 24 27 1 43 25 48 1 44 25 49 1 45 27 28 1 46 27 50 1 47 28 29 ar 48 28 30 ar 49 29 33 ar 50 29 53 1 51 30 34 ar 52 30 54 1 53 31 35 1 54 33 36 ar 55 33 55 1 56 34 36 ar 57 34 56 1 58 35 37 ar 59 35 38 ar 60 37 40 ar 61 38 57 1 62 39 58 1 63 39 59 1 64 39 60 1 65 40 41 ar 66 40 62 1 67 41 42 1 68 42 64 1 69 42 65 1 70 42 66 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4863 0.2773 -0.6045 S.3 1 LIG1 -0.1308 2 O -0.2404 1.7618 3.4803 O.2 1 LIG1 -0.2731 3 O -3.1381 -1.2471 0.4013 O.2 1 LIG1 -0.2737 4 O 2.6884 0.4690 4.1652 O.3 1 LIG1 -0.4762 5 OXT 3.6215 2.3244 3.2536 O.2 1 LIG1 -0.2437 6 O -7.5900 2.7796 3.7655 O.3 1 LIG1 -0.5068 7 N 0.9961 0.4341 1.9515 N.am 1 LIG1 -0.2487 8 N -2.0836 0.6024 1.1594 N.am 1 LIG1 -0.3002 9 N -3.3908 1.9048 -1.0786 N.3 1 LIG1 -0.3163 10 C 0.2022 -0.4078 1.0579 C.3 1 LIG1 0.1043 11 CA -1.0323 -0.0761 1.9065 C.3 1 LIG1 0.1284 12 C -0.1089 0.8960 2.6419 C.2 1 LIG1 0.2440 13 CA 2.3384 0.8318 1.8702 C.2 1 LIG1 0.1260 14 C 2.3018 0.2280 -0.5893 C.3 1 LIG1 0.0226 15 C 3.0014 0.7673 0.6727 C.2 1 LIG1 -0.0094 16 C -3.0463 -0.0214 0.4622 C.2 1 LIG1 0.2350 17 C 2.9625 1.2959 3.1138 C.2 1 LIG1 0.3517 18 CA -4.0542 0.8612 -0.2929 C.3 1 LIG1 0.1079 19 C 4.4125 1.1601 0.5427 C.2 1 LIG1 -0.0600 20 C -4.9688 1.3847 0.7698 C.ar 1 LIG1 -0.0216 21 C 5.1732 0.9995 -0.5569 C.2 1 LIG1 -0.0868 22 C -4.7297 2.6049 1.4510 C.ar 1 LIG1 -0.0532 23 C -6.1241 0.6539 1.1360 C.ar 1 LIG1 -0.0532 24 C 6.6226 1.4241 -0.6552 C.3 1 LIG1 -0.0465 25 C -5.6027 3.0733 2.4518 C.ar 1 LIG1 -0.0199 26 C -7.0038 1.1135 2.1351 C.ar 1 LIG1 -0.0199 27 C -6.7433 2.3272 2.7959 C.ar 1 LIG1 0.1169 28 H 0.4771 -1.4628 1.1021 H 1 LIG1 0.0644 29 HA -1.3762 -0.9183 2.5093 H 1 LIG1 0.0622 30 H -2.0799 1.6124 1.1675 H 1 LIG1 0.1496 31 H 2.6168 -0.8051 -0.7385 H 1 LIG1 0.0426 32 H 2.6182 0.7923 -1.4658 H 1 LIG1 0.0426 33 HA -4.6084 0.2275 -0.9873 H 1 LIG1 0.0605 34 H 4.9228 1.6205 1.3721 H 1 LIG1 0.0618 35 H 4.7777 0.5414 -1.4502 H 1 LIG1 0.0569 36 H1 -3.6519 1.8475 -2.0525 H 1 LIG1 0.1192 37 H2 -2.3873 1.7874 -1.0623 H 1 LIG1 0.1192 38 H 3.0551 0.7907 4.9741 H 1 LIG1 0.2954 39 H -3.8591 3.1961 1.2082 H 1 LIG1 0.0622 40 H -6.3399 -0.2825 0.6424 H 1 LIG1 0.0622 41 H 6.7469 2.1472 -1.4614 H 1 LIG1 0.0272 42 H 6.9706 1.8814 0.2716 H 1 LIG1 0.0272 43 H 7.2523 0.5603 -0.8685 H 1 LIG1 0.0272 44 H -5.3936 4.0064 2.9543 H 1 LIG1 0.0654 45 H -7.8759 0.5296 2.3902 H 1 LIG1 0.0654 46 H -8.3230 2.2033 3.9178 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1486 -0.8327 -0.4288 S.3 1 LIG1 -0.1308 2 O -0.2877 0.5775 3.6619 O.2 1 LIG1 -0.2731 3 O -2.7928 0.3429 -0.9471 O.2 1 LIG1 -0.2737 4 O 2.0248 2.7032 3.3826 O.3 1 LIG1 -0.4762 5 OXT 3.5639 1.1292 3.9360 O.2 1 LIG1 -0.2437 6 O -8.0479 0.2991 3.4547 O.3 1 LIG1 -0.5068 7 N 0.9761 0.7261 1.6577 N.am 1 LIG1 -0.2487 8 N -2.0819 1.1393 1.0444 N.am 1 LIG1 -0.3002 9 N -3.4662 3.5614 0.2589 N.3 1 LIG1 -0.3163 10 C 0.2401 0.4877 0.4176 C.3 1 LIG1 0.1043 11 CA -1.0051 0.1796 1.2537 C.3 1 LIG1 0.1284 12 C -0.1309 0.5235 2.4610 C.2 1 LIG1 0.2440 13 CA 2.3471 0.9340 1.8729 C.2 1 LIG1 0.1260 14 C 2.7902 -0.0558 -0.4155 C.3 1 LIG1 0.0226 15 C 3.2550 0.5583 0.9182 C.2 1 LIG1 -0.0094 16 C -2.8950 1.1503 -0.0240 C.2 1 LIG1 0.2350 17 C 2.7344 1.5630 3.1387 C.2 1 LIG1 0.3517 18 CA -3.9875 2.2323 -0.0707 C.3 1 LIG1 0.1079 19 C 4.7003 0.7573 1.1010 C.2 1 LIG1 -0.0600 20 C -5.0431 1.7409 0.8696 C.ar 1 LIG1 -0.0216 21 C 5.6425 0.5648 0.1584 C.2 1 LIG1 -0.0868 22 C -5.0570 2.0778 2.2466 C.ar 1 LIG1 -0.0532 23 C -6.0798 0.9010 0.3976 C.ar 1 LIG1 -0.0532 24 C 7.1246 0.7708 0.3857 C.3 1 LIG1 -0.0465 25 C -6.0586 1.5980 3.1124 C.ar 1 LIG1 -0.0199 26 C -7.0864 0.4160 1.2549 C.ar 1 LIG1 -0.0199 27 C -7.0769 0.7650 2.6171 C.ar 1 LIG1 0.1169 28 H 0.1565 1.3781 -0.2088 H 1 LIG1 0.0644 29 HA -1.3148 -0.8651 1.1965 H 1 LIG1 0.0622 30 H -2.2375 1.8266 1.7680 H 1 LIG1 0.1496 31 H 3.4860 -0.8301 -0.7368 H 1 LIG1 0.0426 32 H 2.8042 0.7269 -1.1744 H 1 LIG1 0.0426 33 HA -4.3802 2.2750 -1.0879 H 1 LIG1 0.0605 34 H 5.0827 1.0802 2.0553 H 1 LIG1 0.0618 35 H 5.3797 0.2490 -0.8394 H 1 LIG1 0.0569 36 H1 -3.6587 4.2210 -0.4814 H 1 LIG1 0.1192 37 H2 -2.4606 3.5455 0.3507 H 1 LIG1 0.1192 38 H 2.2459 3.0868 4.2171 H 1 LIG1 0.2954 39 H -4.2848 2.7137 2.6537 H 1 LIG1 0.0622 40 H -6.1028 0.6187 -0.6450 H 1 LIG1 0.0622 41 H 7.5053 1.5336 -0.2936 H 1 LIG1 0.0272 42 H 7.3336 1.0873 1.4081 H 1 LIG1 0.0272 43 H 7.6647 -0.1572 0.1974 H 1 LIG1 0.0272 44 H -6.0424 1.8710 4.1575 H 1 LIG1 0.0654 45 H -7.8622 -0.2241 0.8609 H 1 LIG1 0.0654 46 H -8.6814 -0.2510 3.0204 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.6479 1.4570 -1.5086 S.3 1 LIG1 -0.1308 2 O -0.5719 2.9143 2.1741 O.2 1 LIG1 -0.2731 3 O -1.8380 -0.4727 1.3400 O.2 1 LIG1 -0.2737 4 O 1.0524 0.6297 3.6576 O.3 1 LIG1 -0.4762 5 OXT 2.8929 1.9577 3.6915 O.2 1 LIG1 -0.2437 6 O -7.0553 3.3182 3.6035 O.3 1 LIG1 -0.5068 7 N 0.8144 1.4137 0.9617 N.am 1 LIG1 -0.2487 8 N -2.1878 1.2244 -0.1344 N.am 1 LIG1 -0.3002 9 N -4.4284 -0.3774 -1.0151 N.3 1 LIG1 -0.3163 10 C 0.3254 1.0020 -0.3553 C.3 1 LIG1 0.1043 11 CA -0.8896 1.9139 -0.1505 C.3 1 LIG1 0.1284 12 C -0.2776 2.2223 1.2229 C.2 1 LIG1 0.2440 13 CA 2.0398 1.1548 1.5929 C.2 1 LIG1 0.1260 14 C 3.0161 0.5985 -0.6769 C.3 1 LIG1 0.0226 15 C 3.1273 0.7811 0.8486 C.2 1 LIG1 -0.0094 16 C -2.5772 0.1444 0.5736 C.2 1 LIG1 0.2350 17 C 2.0784 1.2954 3.0513 C.2 1 LIG1 0.3517 18 CA -4.0333 -0.3185 0.3947 C.3 1 LIG1 0.1079 19 C 4.4299 0.4948 1.4677 C.2 1 LIG1 -0.0600 20 C -4.8329 0.6453 1.2145 C.ar 1 LIG1 -0.0216 21 C 5.5033 -0.0149 0.8342 C.2 1 LIG1 -0.0868 22 C -5.3819 1.8362 0.6758 C.ar 1 LIG1 -0.0532 23 C -5.0623 0.3897 2.5876 C.ar 1 LIG1 -0.0532 24 C 6.8328 -0.2888 1.5037 C.3 1 LIG1 -0.0465 25 C -6.1244 2.7306 1.4706 C.ar 1 LIG1 -0.0199 26 C -5.8032 1.2775 3.3912 C.ar 1 LIG1 -0.0199 27 C -6.3367 2.4522 2.8321 C.ar 1 LIG1 0.1169 28 H 0.1009 -0.0637 -0.4198 H 1 LIG1 0.0644 29 HA -0.8766 2.7637 -0.8336 H 1 LIG1 0.0622 30 H -2.9005 1.6399 -0.7167 H 1 LIG1 0.1496 31 H 2.9271 -0.4678 -0.8861 H 1 LIG1 0.0426 32 H 3.9251 0.9488 -1.1649 H 1 LIG1 0.0426 33 HA -4.1233 -1.3258 0.8048 H 1 LIG1 0.0605 34 H 4.5842 0.6973 2.5148 H 1 LIG1 0.0618 35 H 5.4673 -0.2664 -0.2145 H 1 LIG1 0.0569 36 H1 -4.7720 -1.2958 -1.2578 H 1 LIG1 0.1192 37 H2 -3.6369 -0.2177 -1.6218 H 1 LIG1 0.1192 38 H 1.0503 0.7546 4.5938 H 1 LIG1 0.2954 39 H -5.2311 2.0763 -0.3663 H 1 LIG1 0.0622 40 H -4.6573 -0.5055 3.0368 H 1 LIG1 0.0622 41 H 7.6222 0.2834 1.0162 H 1 LIG1 0.0272 42 H 6.8141 -0.0161 2.5594 H 1 LIG1 0.0272 43 H 7.0792 -1.3479 1.4278 H 1 LIG1 0.0272 44 H -6.5296 3.6309 1.0322 H 1 LIG1 0.0654 45 H -5.9575 1.0516 4.4362 H 1 LIG1 0.0654 46 H -7.1356 3.0372 4.5020 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3995 2.0102 0.3919 S.3 1 LIG1 -0.1308 2 O 0.1573 -1.7910 2.6452 O.2 1 LIG1 -0.2731 3 O -3.4280 -0.6655 2.9549 O.2 1 LIG1 -0.2737 4 O 3.0910 -0.9594 3.7989 O.3 1 LIG1 -0.4762 5 OXT 3.9818 -1.7243 1.8582 O.2 1 LIG1 -0.2437 6 O -7.3385 4.4645 1.4485 O.3 1 LIG1 -0.5068 7 N 1.1736 0.3094 2.2190 N.am 1 LIG1 -0.2487 8 N -1.9450 0.4146 1.6358 N.am 1 LIG1 -0.3002 9 N -3.5042 -0.2843 -0.6141 N.3 1 LIG1 -0.3163 10 C 0.2629 1.4484 2.1167 C.3 1 LIG1 0.1043 11 CA -0.8694 0.5427 2.6110 C.3 1 LIG1 0.1284 12 C 0.1648 -0.5844 2.5264 C.2 1 LIG1 0.2440 13 CA 2.5142 0.1815 1.8277 C.2 1 LIG1 0.1260 14 C 2.2047 2.2038 0.3333 C.3 1 LIG1 0.0226 15 C 3.0482 1.0532 0.9151 C.2 1 LIG1 -0.0094 16 C -3.1288 -0.1728 1.8672 C.2 1 LIG1 0.2350 17 C 3.2793 -0.9053 2.4478 C.2 1 LIG1 0.3517 18 CA -4.1378 -0.2067 0.7056 C.3 1 LIG1 0.1079 19 C 4.4518 0.9655 0.4853 C.2 1 LIG1 -0.0600 20 C -4.9642 1.0249 0.8894 C.ar 1 LIG1 -0.0216 21 C 5.0902 1.8579 -0.2953 C.2 1 LIG1 -0.0868 22 C -4.5378 2.2979 0.4341 C.ar 1 LIG1 -0.0532 23 C -6.2182 0.9546 1.5409 C.ar 1 LIG1 -0.0532 24 C 6.5362 1.7291 -0.7234 C.3 1 LIG1 -0.0465 25 C -5.3283 3.4485 0.6191 C.ar 1 LIG1 -0.0199 26 C -7.0165 2.0992 1.7306 C.ar 1 LIG1 -0.0199 27 C -6.5715 3.3506 1.2683 C.ar 1 LIG1 0.1169 28 H 0.5006 2.2530 2.8144 H 1 LIG1 0.0644 29 HA -1.1979 0.7965 3.6201 H 1 LIG1 0.0622 30 H -1.7743 0.7745 0.7072 H 1 LIG1 0.1496 31 H 2.4497 2.3562 -0.7172 H 1 LIG1 0.0426 32 H 2.4672 3.1200 0.8628 H 1 LIG1 0.0426 33 HA -4.7578 -1.0966 0.8245 H 1 LIG1 0.0605 34 H 5.0598 0.1324 0.7962 H 1 LIG1 0.0618 35 H 4.5897 2.7404 -0.6629 H 1 LIG1 0.0569 36 H1 -3.8111 0.4657 -1.2170 H 1 LIG1 0.1192 37 H2 -3.7308 -1.1480 -1.0861 H 1 LIG1 0.1192 38 H 3.5490 -1.6860 4.1920 H 1 LIG1 0.2954 39 H -3.5833 2.3996 -0.0613 H 1 LIG1 0.0622 40 H -6.5764 0.0033 1.9067 H 1 LIG1 0.0622 41 H 7.1098 2.5850 -0.3676 H 1 LIG1 0.0272 42 H 6.9929 0.8217 -0.3268 H 1 LIG1 0.0272 43 H 6.6033 1.6988 -1.8110 H 1 LIG1 0.0272 44 H -4.9769 4.4058 0.2629 H 1 LIG1 0.0654 45 H -7.9687 2.0102 2.2326 H 1 LIG1 0.0654 46 H -8.1515 4.2880 1.8963 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0496 0.3142 -0.9094 S.3 1 LIG1 -0.1308 2 O -0.6829 -0.9938 3.4272 O.2 1 LIG1 -0.2731 3 O -3.7213 -1.6938 2.2217 O.2 1 LIG1 -0.2737 4 O 2.8535 -1.5629 2.7702 O.3 1 LIG1 -0.4762 5 OXT 3.5394 0.5331 3.2678 O.2 1 LIG1 -0.2437 6 O -2.0011 5.1432 0.8163 O.3 1 LIG1 -0.5068 7 N 0.6564 -0.6908 1.5068 N.am 1 LIG1 -0.2487 8 N -2.3287 -0.9177 0.6237 N.am 1 LIG1 -0.3002 9 N -5.8148 0.0114 1.5646 N.3 1 LIG1 -0.3163 10 C 0.0979 -1.1381 0.2291 C.3 1 LIG1 0.1043 11 CA -1.1278 -1.6571 0.9953 C.3 1 LIG1 0.1284 12 C -0.4232 -1.1096 2.2488 C.2 1 LIG1 0.2440 13 CA 1.6835 0.2167 1.7611 C.2 1 LIG1 0.1260 14 C 0.3712 1.6861 0.2515 C.3 1 LIG1 0.0226 15 C 1.5893 1.4339 1.1518 C.2 1 LIG1 -0.0094 16 C -3.5028 -0.9375 1.2744 C.2 1 LIG1 0.2350 17 C 2.7739 -0.2044 2.6502 C.2 1 LIG1 0.3517 18 CA -4.5833 0.0474 0.7743 C.3 1 LIG1 0.1079 19 C 2.6412 2.4476 1.2303 C.2 1 LIG1 -0.0600 20 C -3.9345 1.3971 0.7984 C.ar 1 LIG1 -0.0216 21 C 2.4534 3.7659 1.0392 C.2 1 LIG1 -0.0868 22 C -3.6463 2.0718 2.0108 C.ar 1 LIG1 -0.0532 23 C -3.5643 2.0386 -0.4073 C.ar 1 LIG1 -0.0532 24 C 3.5572 4.7993 1.0946 C.3 1 LIG1 -0.0465 25 C -3.0024 3.3240 2.0206 C.ar 1 LIG1 -0.0199 26 C -2.9220 3.2918 -0.4083 C.ar 1 LIG1 -0.0199 27 C -2.6357 3.9356 0.8087 C.ar 1 LIG1 0.1169 28 H 0.6764 -1.9485 -0.2173 H 1 LIG1 0.0644 29 HA -1.2329 -2.7418 0.9501 H 1 LIG1 0.0622 30 H -2.2321 -0.2695 -0.1450 H 1 LIG1 0.1496 31 H 0.4832 2.5895 -0.3458 H 1 LIG1 0.0426 32 H -0.5062 1.8291 0.8828 H 1 LIG1 0.0426 33 HA -4.8381 -0.2353 -0.2480 H 1 LIG1 0.0605 34 H 3.6549 2.1327 1.4253 H 1 LIG1 0.0618 35 H 1.4672 4.1572 0.8377 H 1 LIG1 0.0569 36 H1 -6.0452 0.9206 1.9383 H 1 LIG1 0.1192 37 H2 -6.6060 -0.2928 1.0162 H 1 LIG1 0.1192 38 H 3.5392 -1.8265 3.3641 H 1 LIG1 0.2954 39 H -3.9090 1.6125 2.9529 H 1 LIG1 0.0622 40 H -3.7654 1.5570 -1.3531 H 1 LIG1 0.0622 41 H 3.6248 5.3269 0.1432 H 1 LIG1 0.0272 42 H 3.3488 5.5281 1.8780 H 1 LIG1 0.0272 43 H 4.5242 4.3399 1.3019 H 1 LIG1 0.0272 44 H -2.7858 3.8103 2.9605 H 1 LIG1 0.0654 45 H -2.6450 3.7502 -1.3463 H 1 LIG1 0.0654 46 H -1.8153 5.4723 -0.0497 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.8660 0.2812 -1.2715 S.3 1 LIG1 -0.1308 2 O -0.0010 -2.1675 2.4713 O.2 1 LIG1 -0.2731 3 O -3.2422 -0.1766 -1.1587 O.2 1 LIG1 -0.2737 4 O 1.2901 0.2838 3.9828 O.3 1 LIG1 -0.4762 5 OXT 3.3660 -0.4390 3.4165 O.2 1 LIG1 -0.2437 6 O -4.5197 5.6086 1.6877 O.3 1 LIG1 -0.5068 7 N 0.6385 -0.2163 1.2802 N.am 1 LIG1 -0.2487 8 N -2.4243 -0.7789 0.8591 N.am 1 LIG1 -0.3002 9 N -5.0469 -0.8086 1.8930 N.3 1 LIG1 -0.3163 10 C -0.2286 0.1688 0.1687 C.3 1 LIG1 0.1043 11 CA -1.0665 -1.0866 0.4291 C.3 1 LIG1 0.1284 12 C -0.1146 -1.3303 1.6018 C.2 1 LIG1 0.2440 13 CA 1.8612 0.3249 1.7056 C.2 1 LIG1 0.1260 14 C 2.0918 1.4206 -0.5658 C.3 1 LIG1 0.0226 15 C 2.6019 1.0985 0.8513 C.2 1 LIG1 -0.0094 16 C -3.4012 -0.3392 0.0511 C.2 1 LIG1 0.2350 17 C 2.2795 0.0267 3.0782 C.2 1 LIG1 0.3517 18 CA -4.7590 -0.0108 0.6973 C.3 1 LIG1 0.1079 19 C 3.8877 1.6868 1.2545 C.2 1 LIG1 -0.0600 20 C -4.6923 1.4565 0.9737 C.ar 1 LIG1 -0.0216 21 C 4.5987 2.5796 0.5399 C.2 1 LIG1 -0.0868 22 C -4.0338 1.9825 2.1135 C.ar 1 LIG1 -0.0532 23 C -5.2891 2.3807 0.0840 C.ar 1 LIG1 -0.0532 24 C 5.9254 3.1574 0.9830 C.3 1 LIG1 -0.0465 25 C -3.9743 3.3684 2.3550 C.ar 1 LIG1 -0.0199 26 C -5.2358 3.7686 0.3167 C.ar 1 LIG1 -0.0199 27 C -4.5768 4.2653 1.4555 C.ar 1 LIG1 0.1169 28 H -0.7550 1.1096 0.3428 H 1 LIG1 0.0644 29 HA -1.0030 -1.8220 -0.3742 H 1 LIG1 0.0622 30 H -2.6462 -0.9053 1.8366 H 1 LIG1 0.1496 31 H 2.9221 1.4352 -1.2711 H 1 LIG1 0.0426 32 H 1.6602 2.4218 -0.5533 H 1 LIG1 0.0426 33 HA -5.5399 -0.2217 -0.0350 H 1 LIG1 0.0605 34 H 4.3380 1.4050 2.1920 H 1 LIG1 0.0618 35 H 4.2447 2.9433 -0.4124 H 1 LIG1 0.0569 36 H1 -5.2482 -0.2214 2.6898 H 1 LIG1 0.1192 37 H2 -5.8531 -1.4022 1.7593 H 1 LIG1 0.1192 38 H 1.5456 0.0540 4.8626 H 1 LIG1 0.2954 39 H -3.5574 1.3136 2.8153 H 1 LIG1 0.0622 40 H -5.7963 2.0197 -0.7989 H 1 LIG1 0.0622 41 H 5.8512 4.2414 1.0708 H 1 LIG1 0.0272 42 H 6.2356 2.7559 1.9483 H 1 LIG1 0.0272 43 H 6.6985 2.9243 0.2508 H 1 LIG1 0.0272 44 H -3.4637 3.7408 3.2311 H 1 LIG1 0.0654 45 H -5.7014 4.4467 -0.3834 H 1 LIG1 0.0654 46 H -4.9543 6.1201 1.0227 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.8265 2.3723 3.4317 S.3 1 LIG1 -0.1308 2 O 0.2698 -2.0677 2.6573 O.2 1 LIG1 -0.2731 3 O -1.9504 -0.2541 0.3386 O.2 1 LIG1 -0.2737 4 O 1.6964 -1.4336 -0.1034 O.3 1 LIG1 -0.4762 5 OXT 3.7108 -1.4110 0.9426 O.2 1 LIG1 -0.2437 6 O -5.8162 4.9088 -0.6103 O.3 1 LIG1 -0.5068 7 N 0.8177 0.1618 2.0477 N.am 1 LIG1 -0.2487 8 N -2.3333 -0.0537 2.5711 N.am 1 LIG1 -0.3002 9 N -4.9972 -0.8324 2.1892 N.3 1 LIG1 -0.3163 10 C -0.1389 1.1953 2.4474 C.3 1 LIG1 0.1043 11 CA -0.9804 0.1066 3.1226 C.3 1 LIG1 0.1284 12 C 0.0823 -0.8711 2.6017 C.2 1 LIG1 0.2440 13 CA 2.0824 0.2814 1.4533 C.2 1 LIG1 0.1260 14 C 2.1425 2.6941 2.2212 C.3 1 LIG1 0.0226 15 C 2.7639 1.4675 1.5271 C.2 1 LIG1 -0.0094 16 C -2.7283 -0.2117 1.2920 C.2 1 LIG1 0.2350 17 C 2.6065 -0.9007 0.7632 C.2 1 LIG1 0.3517 18 CA -4.2426 -0.3277 1.0377 C.3 1 LIG1 0.1079 19 C 4.0898 1.6398 0.9153 C.2 1 LIG1 -0.0600 20 C -4.6584 1.0464 0.6228 C.ar 1 LIG1 -0.0216 21 C 4.7600 2.8032 0.8129 C.2 1 LIG1 -0.0868 22 C -4.9061 2.0777 1.5630 C.ar 1 LIG1 -0.0532 23 C -4.8138 1.3649 -0.7471 C.ar 1 LIG1 -0.0532 24 C 6.1294 2.9409 0.1833 C.3 1 LIG1 -0.0465 25 C -5.2930 3.3686 1.1547 C.ar 1 LIG1 -0.0199 26 C -5.2007 2.6526 -1.1659 C.ar 1 LIG1 -0.0199 27 C -5.4417 3.6585 -0.2130 C.ar 1 LIG1 0.1169 28 H -0.6166 1.6925 1.6016 H 1 LIG1 0.0644 29 HA -0.9813 0.2118 4.2079 H 1 LIG1 0.0622 30 H -3.0815 -0.0588 3.2499 H 1 LIG1 0.1496 31 H 1.7434 3.3548 1.4512 H 1 LIG1 0.0426 32 H 2.9092 3.2507 2.7591 H 1 LIG1 0.0426 33 HA -4.3904 -1.0299 0.2158 H 1 LIG1 0.0605 34 H 4.6072 0.7889 0.5037 H 1 LIG1 0.0618 35 H 4.3394 3.7259 1.1818 H 1 LIG1 0.0569 36 H1 -5.7423 -0.2013 2.4480 H 1 LIG1 0.1192 37 H2 -5.4286 -1.7237 1.9897 H 1 LIG1 0.1192 38 H 2.0160 -2.2201 -0.5171 H 1 LIG1 0.2954 39 H -4.7920 1.8806 2.6189 H 1 LIG1 0.0622 40 H -4.6296 0.6074 -1.4950 H 1 LIG1 0.0622 41 H 6.8370 3.3404 0.9099 H 1 LIG1 0.0272 42 H 6.5068 1.9809 -0.1703 H 1 LIG1 0.0272 43 H 6.0847 3.6248 -0.6644 H 1 LIG1 0.0272 44 H -5.4737 4.1355 1.8937 H 1 LIG1 0.0654 45 H -5.3094 2.8623 -2.2199 H 1 LIG1 0.0654 46 H -5.8847 4.9963 -1.5486 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE CEFPROZIL 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1864 2.4225 0.8509 S.3 1 LIG1 -0.1308 2 O 0.1278 -1.9273 1.6615 O.2 1 LIG1 -0.2731 3 O -3.5548 -1.1139 2.1963 O.2 1 LIG1 -0.2737 4 O 2.9636 -1.3903 3.1793 O.3 1 LIG1 -0.4762 5 OXT 3.9618 -1.3964 1.1425 O.2 1 LIG1 -0.2437 6 O -6.8681 4.8202 1.7585 O.3 1 LIG1 -0.5068 7 N 1.0152 0.2416 2.0287 N.am 1 LIG1 -0.2487 8 N -2.0834 0.3789 1.3534 N.am 1 LIG1 -0.3002 9 N -5.1094 -1.0689 -0.1492 N.3 1 LIG1 -0.3163 10 C 0.0344 1.2978 2.2727 C.3 1 LIG1 0.1043 11 CA -1.0500 0.2202 2.3697 C.3 1 LIG1 0.1284 12 C 0.0590 -0.7545 1.9614 C.2 1 LIG1 0.2440 13 CA 2.3727 0.3254 1.6871 C.2 1 LIG1 0.1260 14 C 1.9756 2.7185 0.9560 C.3 1 LIG1 0.0226 15 C 2.8754 1.4838 1.1546 C.2 1 LIG1 -0.0094 16 C -3.2467 -0.2880 1.3354 C.2 1 LIG1 0.2350 17 C 3.1890 -0.8668 1.9387 C.2 1 LIG1 0.3517 18 CA -4.1966 0.0310 0.1662 C.3 1 LIG1 0.1079 19 C 4.2944 1.6218 0.7943 C.2 1 LIG1 -0.0600 20 C -4.9072 1.2755 0.5897 C.ar 1 LIG1 -0.0216 21 C 4.8960 2.7600 0.3994 C.2 1 LIG1 -0.0868 22 C -5.9823 1.2535 1.5128 C.ar 1 LIG1 -0.0532 23 C -4.5171 2.5348 0.0755 C.ar 1 LIG1 -0.0532 24 C 6.3600 2.8613 0.0290 C.3 1 LIG1 -0.0465 25 C -6.6396 2.4353 1.9052 C.ar 1 LIG1 -0.0199 26 C -5.1678 3.7225 0.4617 C.ar 1 LIG1 -0.0199 27 C -6.2328 3.6740 1.3790 C.ar 1 LIG1 0.1169 28 H 0.1962 1.8260 3.2137 H 1 LIG1 0.0644 29 HA -1.4255 0.0965 3.3869 H 1 LIG1 0.0622 30 H -1.8971 1.0425 0.6152 H 1 LIG1 0.1496 31 H 2.2426 3.2345 0.0344 H 1 LIG1 0.0426 32 H 2.1596 3.4098 1.7787 H 1 LIG1 0.0426 33 HA -3.5946 0.2211 -0.7240 H 1 LIG1 0.0605 34 H 4.9465 0.7653 0.8333 H 1 LIG1 0.0618 35 H 4.3496 3.6879 0.3295 H 1 LIG1 0.0569 36 H1 -6.0754 -0.7843 -0.0754 H 1 LIG1 0.1192 37 H2 -4.9736 -1.4141 -1.0882 H 1 LIG1 0.1192 38 H 3.4568 -2.1827 3.3248 H 1 LIG1 0.2954 39 H -6.3059 0.3131 1.9351 H 1 LIG1 0.0622 40 H -3.7002 2.5947 -0.6289 H 1 LIG1 0.0622 41 H 6.8640 3.5709 0.6852 H 1 LIG1 0.0272 42 H 6.8634 1.8978 0.1152 H 1 LIG1 0.0272 43 H 6.4629 3.2106 -0.9984 H 1 LIG1 0.0272 44 H -7.4550 2.3883 2.6123 H 1 LIG1 0.0654 45 H -4.8446 4.6677 0.0506 H 1 LIG1 0.0654 46 H -6.5172 5.5947 1.3465 H 1 LIG1 0.2921 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 1 6 4 38 1 7 5 17 2 8 6 27 1 9 6 46 1 10 7 10 1 11 7 12 am 12 7 13 1 13 8 16 am 14 8 30 1 15 8 11 1 16 9 36 1 17 9 37 1 18 9 18 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 13 15 2 24 13 17 1 25 14 15 1 26 14 31 1 27 14 32 1 28 15 19 1 29 16 18 1 30 18 20 1 31 18 33 1 32 19 21 2 33 19 34 1 34 20 22 ar 35 20 23 ar 36 21 24 1 37 21 35 1 38 22 25 ar 39 22 39 1 40 23 26 ar 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 27 ar 46 25 44 1 47 26 27 ar 48 26 45 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.9905 0.9158 -2.2268 Cl 1 LIG1 -0.0861 2 O -1.6750 -1.7394 2.9491 O.2 1 LIG1 -0.2731 3 O -1.0664 1.7982 0.3593 O.3 1 LIG1 -0.4762 4 O -2.3883 -6.3251 0.5440 O.2 1 LIG1 -0.2737 5 OXT 0.2757 0.4246 1.5493 O.2 1 LIG1 -0.2437 6 N -1.2665 -1.8064 0.6157 N.am 1 LIG1 -0.2577 7 N -2.8213 -4.3993 1.6446 N.am 1 LIG1 -0.3008 8 N -5.5949 -5.2081 1.3733 N.3 1 LIG1 -0.3163 9 C -1.4891 -3.0986 -0.0385 C.3 1 LIG1 0.0586 10 CA -1.5561 -3.7333 1.3612 C.3 1 LIG1 0.1190 11 C -2.7008 -2.8993 -0.9612 C.3 1 LIG1 -0.0268 12 C -1.5147 -2.2924 1.8824 C.2 1 LIG1 0.2425 13 C -2.5020 -1.6875 -1.9012 C.3 1 LIG1 -0.0132 14 CA -1.2779 -0.5464 0.0171 C.2 1 LIG1 0.1357 15 C -1.8806 -0.4766 -1.2002 C.2 1 LIG1 0.0469 16 C -3.1433 -5.6342 1.2276 C.2 1 LIG1 0.2350 17 C -0.6078 0.5618 0.7050 C.2 1 LIG1 0.3525 18 CA -4.5256 -6.1770 1.6280 C.3 1 LIG1 0.1079 19 C -4.3782 -6.5589 3.0676 C.ar 1 LIG1 -0.0219 20 C -4.6542 -5.6603 4.1291 C.ar 1 LIG1 -0.0566 21 C -3.9429 -7.8596 3.4165 C.ar 1 LIG1 -0.0566 22 C -4.5020 -6.0422 5.4760 C.ar 1 LIG1 -0.0614 23 C -3.7880 -8.2510 4.7604 C.ar 1 LIG1 -0.0614 24 C -4.0681 -7.3407 5.7941 C.ar 1 LIG1 -0.0617 25 H -0.6036 -3.4384 -0.5785 H 1 LIG1 0.0528 26 HA -0.6721 -4.3246 1.6059 H 1 LIG1 0.0614 27 H -2.8923 -3.7995 -1.5457 H 1 LIG1 0.0287 28 H -3.6015 -2.7283 -0.3699 H 1 LIG1 0.0287 29 H -1.8362 -1.9704 -2.7171 H 1 LIG1 0.0323 30 H -3.4532 -1.4069 -2.3547 H 1 LIG1 0.0323 31 H -3.4893 -3.9004 2.2148 H 1 LIG1 0.1496 32 HA -4.7317 -7.0620 1.0238 H 1 LIG1 0.0605 33 H1 -6.3044 -5.6001 0.7708 H 1 LIG1 0.1192 34 H2 -5.2425 -4.3983 0.8838 H 1 LIG1 0.1192 35 H -0.6279 2.4855 0.8364 H 1 LIG1 0.2954 36 H -4.9861 -4.6557 3.9120 H 1 LIG1 0.0621 37 H -3.7192 -8.5731 2.6367 H 1 LIG1 0.0621 38 H -4.7184 -5.3368 6.2647 H 1 LIG1 0.0618 39 H -3.4531 -9.2502 4.9967 H 1 LIG1 0.0618 40 H -3.9501 -7.6369 6.8261 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.8554 1.5733 0.3956 Cl 1 LIG1 -0.0861 2 O 0.4949 -3.8404 0.2050 O.2 1 LIG1 -0.2731 3 O 0.7210 0.4811 1.1388 O.3 1 LIG1 -0.4762 4 O -4.3695 -5.8092 -0.0804 O.2 1 LIG1 -0.2737 5 OXT 0.7084 -1.4762 2.2695 O.2 1 LIG1 -0.2437 6 N -1.3619 -2.3941 0.4767 N.am 1 LIG1 -0.2577 7 N -2.3226 -5.3403 0.7531 N.am 1 LIG1 -0.3008 8 N -4.5363 -8.1772 1.4496 N.3 1 LIG1 -0.3163 9 C -2.6805 -2.9451 0.1546 C.3 1 LIG1 0.0586 10 CA -1.9883 -4.2749 -0.1838 C.3 1 LIG1 0.1190 11 C -3.2596 -2.0292 -0.9274 C.3 1 LIG1 -0.0268 12 C -0.6842 -3.5597 0.1912 C.2 1 LIG1 0.2425 13 C -3.2256 -0.5429 -0.4982 C.3 1 LIG1 -0.0132 14 CA -1.0354 -1.0550 0.6919 C.2 1 LIG1 0.1357 15 C -1.9299 -0.1491 0.2154 C.2 1 LIG1 0.0469 16 C -3.4809 -6.0168 0.7480 C.2 1 LIG1 0.2350 17 C 0.1792 -0.7319 1.4461 C.2 1 LIG1 0.3525 18 CA -3.6579 -7.0770 1.8499 C.3 1 LIG1 0.1079 19 C -4.1801 -6.3084 3.0204 C.ar 1 LIG1 -0.0219 20 C -5.5374 -5.9122 3.1188 C.ar 1 LIG1 -0.0566 21 C -3.3171 -5.9413 4.0801 C.ar 1 LIG1 -0.0566 22 C -6.0126 -5.1820 4.2251 C.ar 1 LIG1 -0.0614 23 C -3.7832 -5.2112 5.1904 C.ar 1 LIG1 -0.0614 24 C -5.1342 -4.8301 5.2646 C.ar 1 LIG1 -0.0617 25 H -3.3176 -3.0112 1.0394 H 1 LIG1 0.0528 26 HA -2.0763 -4.5537 -1.2350 H 1 LIG1 0.0614 27 H -2.6869 -2.1389 -1.8497 H 1 LIG1 0.0287 28 H -4.2801 -2.3236 -1.1735 H 1 LIG1 0.0287 29 H -3.3827 0.1000 -1.3650 H 1 LIG1 0.0323 30 H -4.0491 -0.3491 0.1899 H 1 LIG1 0.0323 31 H -1.6373 -5.5620 1.4607 H 1 LIG1 0.1496 32 HA -2.6809 -7.5051 2.0802 H 1 LIG1 0.0605 33 H1 -5.3323 -8.2604 2.0652 H 1 LIG1 0.1192 34 H2 -4.0575 -9.0660 1.4640 H 1 LIG1 0.1192 35 H 1.5125 0.6499 1.6260 H 1 LIG1 0.2954 36 H -6.2274 -6.1652 2.3268 H 1 LIG1 0.0621 37 H -2.2747 -6.2222 4.0427 H 1 LIG1 0.0621 38 H -7.0515 -4.8906 4.2737 H 1 LIG1 0.0618 39 H -3.1024 -4.9434 5.9850 H 1 LIG1 0.0618 40 H -5.4950 -4.2695 6.1144 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6529 0.7867 -2.5290 Cl 1 LIG1 -0.0861 2 O -1.1336 -1.6901 2.8111 O.2 1 LIG1 -0.2731 3 O 1.0758 0.6745 -0.2089 O.3 1 LIG1 -0.4762 4 O -4.9099 -4.8110 0.9218 O.2 1 LIG1 -0.2737 5 OXT 1.2707 -1.3304 0.8167 O.2 1 LIG1 -0.2437 6 N -1.5784 -1.6745 0.4838 N.am 1 LIG1 -0.2577 7 N -2.9062 -4.1871 1.7586 N.am 1 LIG1 -0.3008 8 N -4.0578 -7.5206 0.8582 N.3 1 LIG1 -0.3163 9 C -2.7801 -2.3835 0.0368 C.3 1 LIG1 0.0586 10 CA -3.0451 -2.7584 1.5031 C.3 1 LIG1 0.1190 11 C -3.6248 -1.3424 -0.7033 C.3 1 LIG1 -0.0268 12 C -1.7585 -1.9838 1.8148 C.2 1 LIG1 0.2425 13 C -2.8094 -0.6184 -1.8012 C.3 1 LIG1 -0.0132 14 CA -0.7938 -0.7906 -0.2574 C.2 1 LIG1 0.1357 15 C -1.3852 -0.2670 -1.3637 C.2 1 LIG1 0.0469 16 C -3.8397 -5.1026 1.4590 C.2 1 LIG1 0.2350 17 C 0.5889 -0.5440 0.1620 C.2 1 LIG1 0.3525 18 CA -3.5076 -6.5621 1.8175 C.3 1 LIG1 0.1079 19 C -4.0482 -6.7399 3.1991 C.ar 1 LIG1 -0.0219 20 C -5.4254 -6.9636 3.4492 C.ar 1 LIG1 -0.0566 21 C -3.1846 -6.6865 4.3188 C.ar 1 LIG1 -0.0566 22 C -5.9189 -7.1273 4.7579 C.ar 1 LIG1 -0.0614 23 C -3.6688 -6.8494 5.6312 C.ar 1 LIG1 -0.0614 24 C -5.0391 -7.0708 5.8528 C.ar 1 LIG1 -0.0617 25 H -2.5324 -3.2473 -0.5839 H 1 LIG1 0.0528 26 HA -3.9577 -2.3152 1.9046 H 1 LIG1 0.0614 27 H -4.5097 -1.8061 -1.1399 H 1 LIG1 0.0287 28 H -3.9960 -0.5981 0.0030 H 1 LIG1 0.0287 29 H -2.7320 -1.2649 -2.6760 H 1 LIG1 0.0323 30 H -3.3327 0.2829 -2.1221 H 1 LIG1 0.0323 31 H -2.0523 -4.4945 2.2011 H 1 LIG1 0.1496 32 HA -2.4232 -6.6846 1.8155 H 1 LIG1 0.0605 33 H1 -4.6841 -8.1751 1.3042 H 1 LIG1 0.1192 34 H2 -3.3337 -8.0634 0.4104 H 1 LIG1 0.1192 35 H 1.9601 0.8105 0.0939 H 1 LIG1 0.2954 36 H -6.1200 -7.0029 2.6226 H 1 LIG1 0.0621 37 H -2.1281 -6.5163 4.1716 H 1 LIG1 0.0621 38 H -6.9735 -7.2943 4.9202 H 1 LIG1 0.0618 39 H -2.9872 -6.8037 6.4679 H 1 LIG1 0.0618 40 H -5.4140 -7.1955 6.8580 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.2832 -0.0652 -2.5841 Cl 1 LIG1 -0.0861 2 O -0.7546 -2.3054 2.7728 O.2 1 LIG1 -0.2731 3 O 1.2277 0.3504 -0.1626 O.3 1 LIG1 -0.4762 4 O -5.5287 -4.0176 1.5089 O.2 1 LIG1 -0.2737 5 OXT 0.1010 0.6471 1.7730 O.2 1 LIG1 -0.2437 6 N -1.8097 -1.3059 0.9008 N.am 1 LIG1 -0.2577 7 N -3.2950 -3.9726 1.8462 N.am 1 LIG1 -0.3008 8 N -5.5718 -6.7303 0.9425 N.3 1 LIG1 -0.3163 9 C -3.1411 -1.8180 0.5649 C.3 1 LIG1 0.0586 10 CA -3.1539 -2.5238 1.9319 C.3 1 LIG1 0.1190 11 C -2.9868 -2.5371 -0.7836 C.3 1 LIG1 -0.0268 12 C -1.6921 -2.0752 2.0396 C.2 1 LIG1 0.2425 13 C -2.3245 -1.6219 -1.8397 C.3 1 LIG1 -0.0132 14 CA -0.9188 -0.6532 0.0487 C.2 1 LIG1 0.1357 15 C -1.1556 -0.8057 -1.2819 C.2 1 LIG1 0.0469 16 C -4.4589 -4.6117 1.6549 C.2 1 LIG1 0.2350 17 C 0.1410 0.1694 0.6406 C.2 1 LIG1 0.3525 18 CA -4.4006 -6.1490 1.5993 C.3 1 LIG1 0.1079 19 C -4.2522 -6.5815 3.0223 C.ar 1 LIG1 -0.0219 20 C -5.3502 -6.6153 3.9176 C.ar 1 LIG1 -0.0566 21 C -2.9893 -6.9728 3.5269 C.ar 1 LIG1 -0.0566 22 C -5.1953 -7.0197 5.2576 C.ar 1 LIG1 -0.0614 23 C -2.8244 -7.3784 4.8654 C.ar 1 LIG1 -0.0614 24 C -3.9294 -7.4024 5.7342 C.ar 1 LIG1 -0.0617 25 H -3.8861 -1.0211 0.5309 H 1 LIG1 0.0528 26 HA -3.8227 -2.0494 2.6519 H 1 LIG1 0.0614 27 H -2.3680 -3.4281 -0.6676 H 1 LIG1 0.0287 28 H -3.9533 -2.8885 -1.1456 H 1 LIG1 0.0287 29 H -1.9907 -2.2156 -2.6914 H 1 LIG1 0.0323 30 H -3.0645 -0.9164 -2.2191 H 1 LIG1 0.0323 31 H -2.4565 -4.5231 1.9631 H 1 LIG1 0.1496 32 HA -3.5220 -6.4369 1.0198 H 1 LIG1 0.0605 33 H1 -5.3145 -7.2280 0.1027 H 1 LIG1 0.1192 34 H2 -6.2086 -6.0021 0.6487 H 1 LIG1 0.1192 35 H 1.8979 0.8665 0.2580 H 1 LIG1 0.2954 36 H -6.3306 -6.3217 3.5713 H 1 LIG1 0.0621 37 H -2.1267 -6.9613 2.8768 H 1 LIG1 0.0621 38 H -6.0490 -7.0350 5.9189 H 1 LIG1 0.0618 39 H -1.8489 -7.6713 5.2248 H 1 LIG1 0.0618 40 H -3.8066 -7.7129 6.7613 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.8804 1.2006 0.6482 Cl 1 LIG1 -0.0861 2 O 0.6938 -3.2669 1.7420 O.2 1 LIG1 -0.2731 3 O -0.0614 1.0655 1.2438 O.3 1 LIG1 -0.4762 4 O -2.9921 -6.4789 -0.1304 O.2 1 LIG1 -0.2737 5 OXT 1.1918 -0.4822 0.1770 O.2 1 LIG1 -0.2437 6 N -0.9994 -2.3217 0.3800 N.am 1 LIG1 -0.2577 7 N -1.7221 -5.2893 1.3110 N.am 1 LIG1 -0.3008 8 N -2.2924 -7.2429 3.2957 N.3 1 LIG1 -0.3163 9 C -2.0160 -3.2512 -0.1190 C.3 1 LIG1 0.0586 10 CA -1.1029 -4.4054 0.3316 C.3 1 LIG1 0.1190 11 C -3.3253 -2.8550 0.5809 C.3 1 LIG1 -0.0268 12 C -0.2450 -3.3106 0.9763 C.2 1 LIG1 0.2425 13 C -3.6333 -1.3515 0.3953 C.3 1 LIG1 -0.0132 14 CA -1.1247 -0.9409 0.5346 C.2 1 LIG1 0.1357 15 C -2.3974 -0.4613 0.5500 C.2 1 LIG1 0.0469 16 C -2.6259 -6.2376 1.0199 C.2 1 LIG1 0.2350 17 C 0.0957 -0.1314 0.6102 C.2 1 LIG1 0.3525 18 CA -3.2365 -7.0163 2.1977 C.3 1 LIG1 0.1079 19 C -4.4268 -6.2035 2.5955 C.ar 1 LIG1 -0.0219 20 C -4.3319 -5.1028 3.4841 C.ar 1 LIG1 -0.0566 21 C -5.7063 -6.5066 2.0724 C.ar 1 LIG1 -0.0566 22 C -5.4616 -4.3378 3.8322 C.ar 1 LIG1 -0.0614 23 C -6.8421 -5.7484 2.4161 C.ar 1 LIG1 -0.0614 24 C -6.7209 -4.6606 3.2979 C.ar 1 LIG1 -0.0617 25 H -2.0969 -3.2200 -1.2070 H 1 LIG1 0.0528 26 HA -0.6229 -4.9223 -0.5009 H 1 LIG1 0.0614 27 H -4.1574 -3.4577 0.2158 H 1 LIG1 0.0287 28 H -3.2565 -3.0567 1.6505 H 1 LIG1 0.0287 29 H -4.0331 -1.1868 -0.6057 H 1 LIG1 0.0323 30 H -4.4067 -1.0402 1.0983 H 1 LIG1 0.0323 31 H -1.4592 -5.1715 2.2793 H 1 LIG1 0.1496 32 HA -3.5547 -7.9932 1.8304 H 1 LIG1 0.0605 33 H1 -2.6538 -6.8946 4.1722 H 1 LIG1 0.1192 34 H2 -2.1061 -8.2266 3.4294 H 1 LIG1 0.1192 35 H 0.7480 1.5500 1.2928 H 1 LIG1 0.2954 36 H -3.3738 -4.8277 3.9000 H 1 LIG1 0.0621 37 H -5.8197 -7.3344 1.3876 H 1 LIG1 0.0621 38 H -5.3599 -3.5013 4.5079 H 1 LIG1 0.0618 39 H -7.8062 -6.0014 1.9999 H 1 LIG1 0.0618 40 H -7.5896 -4.0757 3.5622 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.7514 1.1468 -1.0513 Cl 1 LIG1 -0.0861 2 O 0.6298 -3.1580 1.1605 O.2 1 LIG1 -0.2731 3 O -0.3644 1.1162 0.5875 O.3 1 LIG1 -0.4762 4 O -3.3722 -6.5040 0.4777 O.2 1 LIG1 -0.2737 5 OXT -0.3165 -0.3750 2.2856 O.2 1 LIG1 -0.2437 6 N -1.4816 -2.3167 0.4921 N.am 1 LIG1 -0.2577 7 N -1.8362 -5.2258 1.5319 N.am 1 LIG1 -0.3008 8 N -1.9273 -6.9740 3.7424 N.3 1 LIG1 -0.3163 9 C -2.4863 -3.3021 0.0853 C.3 1 LIG1 0.0586 10 CA -1.4588 -4.4034 0.3898 C.3 1 LIG1 0.1190 11 C -2.8792 -2.9271 -1.3465 C.3 1 LIG1 -0.0268 12 C -0.5182 -3.2579 0.7844 C.2 1 LIG1 0.2425 13 C -3.2956 -1.4408 -1.4555 C.3 1 LIG1 -0.0132 14 CA -1.5290 -0.9351 0.3048 C.2 1 LIG1 0.1357 15 C -2.4007 -0.5010 -0.6436 C.2 1 LIG1 0.0469 16 C -2.7626 -6.1962 1.5022 C.2 1 LIG1 0.2350 17 C -0.7068 -0.0734 1.1592 C.2 1 LIG1 0.3525 18 CA -3.0693 -6.9217 2.8246 C.3 1 LIG1 0.1079 19 C -4.2410 -6.1853 3.3888 C.ar 1 LIG1 -0.0219 20 C -5.5521 -6.6904 3.2219 C.ar 1 LIG1 -0.0566 21 C -4.0985 -4.9658 4.0976 C.ar 1 LIG1 -0.0566 22 C -6.6740 -6.0140 3.7387 C.ar 1 LIG1 -0.0614 23 C -5.2143 -4.2818 4.6172 C.ar 1 LIG1 -0.0614 24 C -6.5061 -4.8066 4.4388 C.ar 1 LIG1 -0.0617 25 H -3.3384 -3.3157 0.7687 H 1 LIG1 0.0528 26 HA -1.1546 -4.9683 -0.4926 H 1 LIG1 0.0614 27 H -2.0380 -3.1036 -2.0186 H 1 LIG1 0.0287 28 H -3.6856 -3.5680 -1.7036 H 1 LIG1 0.0287 29 H -3.3072 -1.1316 -2.5012 H 1 LIG1 0.0323 30 H -4.3137 -1.3250 -1.0825 H 1 LIG1 0.0323 31 H -1.3679 -5.0515 2.4101 H 1 LIG1 0.1496 32 HA -3.3481 -7.9495 2.5874 H 1 LIG1 0.0605 33 H1 -2.1592 -6.5810 4.6435 H 1 LIG1 0.1192 34 H2 -1.6264 -7.9237 3.9087 H 1 LIG1 0.1192 35 H 0.1817 1.6382 1.1546 H 1 LIG1 0.2954 36 H -5.7034 -7.6146 2.6833 H 1 LIG1 0.0621 37 H -3.1163 -4.5397 4.2414 H 1 LIG1 0.0621 38 H -7.6637 -6.4222 3.5958 H 1 LIG1 0.0618 39 H -5.0777 -3.3532 5.1516 H 1 LIG1 0.0618 40 H -7.3644 -4.2846 4.8356 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.4774 1.2903 -1.9971 Cl 1 LIG1 -0.0861 2 O 0.2543 -2.7906 1.8896 O.2 1 LIG1 -0.2731 3 O 1.0456 -0.0286 -1.4679 O.3 1 LIG1 -0.4762 4 O -1.9772 -4.9647 3.9637 O.2 1 LIG1 -0.2737 5 OXT 0.9743 -2.2636 -1.1371 O.2 1 LIG1 -0.2437 6 N -1.3937 -1.8590 0.4660 N.am 1 LIG1 -0.2577 7 N -2.6266 -4.3284 1.8946 N.am 1 LIG1 -0.3008 8 N -2.0197 -7.6887 3.1829 N.3 1 LIG1 -0.3163 9 C -2.7933 -2.0878 0.8360 C.3 1 LIG1 0.0586 10 CA -2.2938 -2.9143 2.0287 C.3 1 LIG1 0.1190 11 C -3.4074 -0.6948 1.0086 C.3 1 LIG1 -0.0268 12 C -0.8819 -2.5794 1.5236 C.2 1 LIG1 0.2425 13 C -3.1644 0.1972 -0.2323 C.3 1 LIG1 -0.0132 14 CA -0.9047 -0.9478 -0.4703 C.2 1 LIG1 0.1357 15 C -1.7538 0.0579 -0.8098 C.2 1 LIG1 0.0469 16 C -2.4454 -5.2440 2.8585 C.2 1 LIG1 0.2350 17 C 0.4242 -1.1675 -1.0484 C.2 1 LIG1 0.3525 18 CA -2.8537 -6.6881 2.5158 C.3 1 LIG1 0.1079 19 C -4.2935 -6.7731 2.9067 C.ar 1 LIG1 -0.0219 20 C -4.7022 -6.9357 4.2541 C.ar 1 LIG1 -0.0566 21 C -5.3091 -6.6904 1.9248 C.ar 1 LIG1 -0.0566 22 C -6.0634 -7.0123 4.6064 C.ar 1 LIG1 -0.0614 23 C -6.6730 -6.7663 2.2674 C.ar 1 LIG1 -0.0614 24 C -7.0526 -6.9280 3.6112 C.ar 1 LIG1 -0.0617 25 H -3.3157 -2.6919 0.0910 H 1 LIG1 0.0528 26 HA -2.5632 -2.4730 2.9898 H 1 LIG1 0.0614 27 H -4.4761 -0.7678 1.2115 H 1 LIG1 0.0287 28 H -2.9713 -0.2043 1.8804 H 1 LIG1 0.0287 29 H -3.8677 -0.0806 -1.0179 H 1 LIG1 0.0323 30 H -3.3638 1.2409 0.0131 H 1 LIG1 0.0323 31 H -3.0115 -4.6308 1.0120 H 1 LIG1 0.1496 32 HA -2.7427 -6.8356 1.4403 H 1 LIG1 0.0605 33 H1 -2.5698 -8.3039 3.7645 H 1 LIG1 0.1192 34 H2 -1.5262 -8.2701 2.5212 H 1 LIG1 0.1192 35 H 1.9071 -0.2017 -1.8146 H 1 LIG1 0.2954 36 H -3.9582 -6.9955 5.0354 H 1 LIG1 0.0621 37 H -5.0399 -6.5655 0.8862 H 1 LIG1 0.0621 38 H -6.3472 -7.1341 5.6414 H 1 LIG1 0.0618 39 H -7.4278 -6.7002 1.4976 H 1 LIG1 0.0618 40 H -8.0977 -6.9860 3.8776 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE LORACARBEF 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.4305 1.1264 0.5862 Cl 1 LIG1 -0.0861 2 O -0.4236 -3.5939 -1.0310 O.2 1 LIG1 -0.2731 3 O -1.6107 0.6309 -1.5961 O.3 1 LIG1 -0.4762 4 O -1.4134 -5.6799 3.6586 O.2 1 LIG1 -0.2737 5 OXT 0.3229 -0.4531 -1.1597 O.2 1 LIG1 -0.2437 6 N -1.0907 -2.1185 0.6992 N.am 1 LIG1 -0.2577 7 N -1.6018 -5.1708 1.4656 N.am 1 LIG1 -0.3008 8 N -2.9380 -8.0225 3.3887 N.3 1 LIG1 -0.3163 9 C -1.3686 -2.7355 1.9986 C.3 1 LIG1 0.0586 10 CA -0.7071 -4.0205 1.4688 C.3 1 LIG1 0.1190 11 C -2.8793 -2.5683 2.2289 C.3 1 LIG1 -0.0268 12 C -0.6683 -3.2960 0.1183 C.2 1 LIG1 0.2425 13 C -3.3171 -1.0944 2.0688 C.3 1 LIG1 -0.0132 14 CA -1.5701 -0.8963 0.2275 C.2 1 LIG1 0.1357 15 C -2.6532 -0.3949 0.8799 C.2 1 LIG1 0.0469 16 C -1.9188 -5.8879 2.5542 C.2 1 LIG1 0.2350 17 C -0.8530 -0.2395 -0.8702 C.2 1 LIG1 0.3525 18 CA -2.9872 -6.9799 2.3626 C.3 1 LIG1 0.1079 19 C -4.2774 -6.2245 2.3612 C.ar 1 LIG1 -0.0219 20 C -4.8663 -5.7359 3.5543 C.ar 1 LIG1 -0.0566 21 C -4.9500 -5.9539 1.1459 C.ar 1 LIG1 -0.0566 22 C -6.0691 -5.0041 3.5353 C.ar 1 LIG1 -0.0614 23 C -6.1533 -5.2231 1.1170 C.ar 1 LIG1 -0.0614 24 C -6.7149 -4.7456 2.3139 C.ar 1 LIG1 -0.0617 25 H -0.7719 -2.2897 2.7962 H 1 LIG1 0.0528 26 HA 0.2735 -4.2118 1.9076 H 1 LIG1 0.0614 27 H -3.4404 -3.1689 1.5115 H 1 LIG1 0.0287 28 H -3.1632 -2.9391 3.2142 H 1 LIG1 0.0287 29 H -4.4022 -1.0363 1.9765 H 1 LIG1 0.0323 30 H -3.0477 -0.5393 2.9679 H 1 LIG1 0.0323 31 H -2.0506 -5.4000 0.5906 H 1 LIG1 0.1496 32 HA -2.8218 -7.4593 1.3964 H 1 LIG1 0.0605 33 H1 -3.8081 -8.0857 3.8971 H 1 LIG1 0.1192 34 H2 -2.7606 -8.9338 2.9919 H 1 LIG1 0.1192 35 H -1.1233 1.0186 -2.3063 H 1 LIG1 0.2954 36 H -4.3799 -5.9140 4.5025 H 1 LIG1 0.0621 37 H -4.5333 -6.3070 0.2140 H 1 LIG1 0.0621 38 H -6.4935 -4.6388 4.4588 H 1 LIG1 0.0618 39 H -6.6441 -5.0279 0.1749 H 1 LIG1 0.0618 40 H -7.6370 -4.1834 2.2952 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 17 1 4 3 35 1 5 4 16 2 6 5 17 2 7 6 9 1 8 6 12 am 9 6 14 1 10 7 16 am 11 7 31 1 12 7 10 1 13 8 18 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 11 28 1 24 13 15 1 25 13 29 1 26 13 30 1 27 14 15 2 28 14 17 1 29 16 18 1 30 18 19 1 31 18 32 1 32 19 20 ar 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 24 ar 39 22 38 1 40 23 24 ar 41 23 39 1 42 24 40 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.0908 2.9185 -1.1347 S.3 1 LIG1 -0.1311 2 C 0.6823 1.1479 -1.0516 C.3 1 LIG1 0.0210 3 C 1.2992 0.2226 -2.1108 C.2 1 LIG1 -0.0060 4 C 2.3384 0.5862 -2.9227 C.2 1 LIG1 0.1244 5 C 2.8184 2.8278 -1.7180 C.3 1 LIG1 0.1042 6 N 2.8027 1.9038 -2.8513 N.am 1 LIG1 -0.2489 7 C 3.1023 2.8927 -3.7693 C.2 1 LIG1 0.2440 8 C 3.4237 3.8860 -2.6517 C.3 1 LIG1 0.1286 9 N 2.6348 5.1078 -2.7446 N.am 1 LIG1 -0.2963 10 C 2.6718 6.1102 -1.8544 C.2 1 LIG1 0.2684 11 C 1.6966 7.2551 -2.1387 C.2 1 LIG1 0.1897 12 O 3.0838 2.9163 -4.9812 O.2 1 LIG1 -0.2731 13 C 0.6305 -1.1503 -2.0788 C.3 1 LIG1 0.0714 14 C 3.1039 -0.3422 -3.8206 C.2 1 LIG1 0.3567 15 O 2.9848 -1.6557 -3.4678 O.3 1 LIG1 -0.4205 16 O 3.8270 0.0572 -4.7351 O.2 1 LIG1 -0.2434 17 O 5.1014 -2.4616 -4.2092 O.3 1 LIG1 -0.3941 18 C 5.8323 -2.4572 -3.0409 C.2 1 LIG1 0.5133 19 O 5.0494 -2.7499 -1.9708 O.3 1 LIG1 -0.4310 20 C 5.5649 -2.6903 -0.6482 C.3 1 LIG1 0.1009 21 C 4.4540 -2.1443 0.2570 C.3 1 LIG1 -0.0279 22 C 3.7049 -2.6501 -4.1670 C.3 1 LIG1 0.2502 23 O 1.2915 -2.0022 -1.1577 O.3 1 LIG1 -0.3786 24 C 0.7763 -3.3214 -1.1683 C.3 1 LIG1 0.0369 25 C 3.1903 -2.7944 -5.6140 C.3 1 LIG1 0.0102 26 O 7.0389 -2.2201 -2.9975 O.2 1 LIG1 -0.2027 27 C 6.0347 -4.0871 -0.2186 C.3 1 LIG1 -0.0279 28 O 3.4025 6.1014 -0.8622 O.2 1 LIG1 -0.2683 29 N 1.2217 7.6429 -3.2625 N.2 1 LIG1 -0.0779 30 O 1.6966 6.9599 -4.3917 O.2 1 LIG1 -0.3964 31 N 1.2621 9.4131 -0.8361 N.ar 1 LIG1 -0.2233 32 C 1.3059 8.0152 -0.9233 C.ar 1 LIG1 0.1067 33 C 0.8760 7.3963 0.2316 C.ar 1 LIG1 0.0067 34 S 0.4516 8.5417 1.4747 S.2 1 LIG1 -0.0604 35 C 0.8487 9.8365 0.3580 C.ar 1 LIG1 0.1562 36 N 0.7269 11.1673 0.7161 N.pl3 1 LIG1 -0.3375 37 C 1.0666 7.5154 -5.5312 C.3 1 LIG1 0.1072 38 H 3.4943 2.5242 -0.9173 H 1 LIG1 0.0644 39 H 4.4892 4.0488 -2.4814 H 1 LIG1 0.0622 40 H 0.9891 0.7778 -0.0730 H 1 LIG1 0.0424 41 H -0.4050 1.0778 -1.0851 H 1 LIG1 0.0424 42 H 2.0216 5.2092 -3.5425 H 1 LIG1 0.1499 43 H -0.4166 -1.0487 -1.7907 H 1 LIG1 0.0607 44 H 0.6020 -1.5880 -3.0770 H 1 LIG1 0.0607 45 H 6.4071 -1.9983 -0.6005 H 1 LIG1 0.0729 46 H 4.7995 -2.0457 1.2861 H 1 LIG1 0.0265 47 H 4.1246 -1.1603 -0.0789 H 1 LIG1 0.0265 48 H 3.5850 -2.8026 0.2578 H 1 LIG1 0.0265 49 H 3.5092 -3.5874 -3.6435 H 1 LIG1 0.1205 50 H 1.3094 -3.9286 -0.4369 H 1 LIG1 0.0524 51 H -0.2833 -3.3340 -0.9101 H 1 LIG1 0.0524 52 H 0.9055 -3.7850 -2.1472 H 1 LIG1 0.0524 53 H 3.4405 -1.9261 -6.2224 H 1 LIG1 0.0301 54 H 3.6456 -3.6718 -6.0738 H 1 LIG1 0.0301 55 H 2.1083 -2.9283 -5.6100 H 1 LIG1 0.0301 56 H 6.4233 -4.0726 0.7998 H 1 LIG1 0.0265 57 H 5.2174 -4.8080 -0.2549 H 1 LIG1 0.0265 58 H 6.8299 -4.4511 -0.8697 H 1 LIG1 0.0265 59 H 0.7883 6.3377 0.4296 H 1 LIG1 0.0716 60 H 0.4146 11.4405 1.6366 H 1 LIG1 0.1442 61 H 0.9600 11.9070 0.0696 H 1 LIG1 0.1442 62 H 1.4171 7.0030 -6.4271 H 1 LIG1 0.0687 63 H -0.0174 7.3995 -5.4816 H 1 LIG1 0.0687 64 H 1.3023 8.5755 -5.6378 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.3148 1.6293 0.5231 S.3 1 LIG1 -0.1311 2 C 0.4266 0.2238 -0.2152 C.3 1 LIG1 0.0210 3 C 1.0259 -0.3633 -1.4978 C.2 1 LIG1 -0.0060 4 C 1.9241 0.3012 -2.2803 C.2 1 LIG1 0.1244 5 C 1.7286 2.5432 -0.9928 C.3 1 LIG1 0.1042 6 N 2.3583 1.5711 -1.8855 N.am 1 LIG1 -0.2489 7 C 3.5160 2.3108 -2.0306 C.2 1 LIG1 0.2440 8 C 3.0043 3.3877 -1.0717 C.3 1 LIG1 0.1286 9 N 2.7933 4.6722 -1.7264 N.am 1 LIG1 -0.2963 10 C 2.2298 5.7437 -1.1498 C.2 1 LIG1 0.2684 11 C 2.1062 6.9803 -2.0500 C.2 1 LIG1 0.1897 12 O 4.5329 2.1181 -2.6617 O.2 1 LIG1 -0.2731 13 C 0.3893 -1.7055 -1.8469 C.3 1 LIG1 0.0714 14 C 2.4904 -0.2504 -3.5424 C.2 1 LIG1 0.3567 15 O 2.7606 -1.5866 -3.4446 O.3 1 LIG1 -0.4205 16 O 2.7297 0.4523 -4.5265 O.2 1 LIG1 -0.2434 17 O 4.6598 -1.6581 -4.8865 O.3 1 LIG1 -0.3941 18 C 5.6940 -1.5457 -3.9816 C.2 1 LIG1 0.5133 19 O 5.3852 -2.1533 -2.8076 O.3 1 LIG1 -0.4310 20 C 6.2429 -2.0513 -1.6799 C.3 1 LIG1 0.1009 21 C 5.8714 -0.7965 -0.8745 C.3 1 LIG1 -0.0279 22 C 3.4380 -2.2451 -4.4944 C.3 1 LIG1 0.2502 23 O 1.1265 -2.7671 -1.2641 O.3 1 LIG1 -0.3786 24 C 0.6217 -4.0411 -1.6218 C.3 1 LIG1 0.0369 25 C 2.5362 -2.3645 -5.7393 C.3 1 LIG1 0.0102 26 O 6.7490 -0.9616 -4.2261 O.2 1 LIG1 -0.2027 27 C 6.0812 -3.3331 -0.8545 C.3 1 LIG1 -0.0279 28 O 1.8228 5.7360 0.0132 O.2 1 LIG1 -0.2683 29 N 2.7228 7.2600 -3.1374 N.2 1 LIG1 -0.0779 30 O 3.6737 6.3234 -3.5673 O.2 1 LIG1 -0.3964 31 N 1.4415 9.3595 -1.3893 N.ar 1 LIG1 -0.2233 32 C 1.1549 7.9951 -1.5291 C.ar 1 LIG1 0.1067 33 C -0.1457 7.6863 -1.1923 C.ar 1 LIG1 0.0067 34 S -1.0341 9.0829 -0.6466 S.2 1 LIG1 -0.0604 35 C 0.4017 10.0533 -0.9271 C.ar 1 LIG1 0.1562 36 N 0.4167 11.4153 -0.6845 N.pl3 1 LIG1 -0.3375 37 C 4.2438 6.8049 -4.7703 C.3 1 LIG1 0.1072 38 H 0.8451 3.0152 -1.4270 H 1 LIG1 0.0644 39 H 3.5407 3.4475 -0.1235 H 1 LIG1 0.0622 40 H 0.3611 -0.5577 0.5425 H 1 LIG1 0.0424 41 H -0.5935 0.5417 -0.4318 H 1 LIG1 0.0424 42 H 3.1242 4.7736 -2.6774 H 1 LIG1 0.1499 43 H -0.6391 -1.7257 -1.4826 H 1 LIG1 0.0607 44 H 0.3165 -1.8335 -2.9275 H 1 LIG1 0.0607 45 H 7.2835 -1.9819 -2.0006 H 1 LIG1 0.0729 46 H 6.4838 -0.7111 0.0232 H 1 LIG1 0.0265 47 H 6.0259 0.1075 -1.4635 H 1 LIG1 0.0265 48 H 4.8251 -0.8178 -0.5669 H 1 LIG1 0.0265 49 H 3.6534 -3.2511 -4.1308 H 1 LIG1 0.1205 50 H 1.2151 -4.8181 -1.1402 H 1 LIG1 0.0524 51 H -0.4142 -4.1598 -1.3013 H 1 LIG1 0.0524 52 H 0.6762 -4.1967 -2.7001 H 1 LIG1 0.0524 53 H 2.3571 -1.3952 -6.2031 H 1 LIG1 0.0301 54 H 3.0177 -3.0091 -6.4749 H 1 LIG1 0.0301 55 H 1.5804 -2.8097 -5.4616 H 1 LIG1 0.0301 56 H 6.7231 -3.3155 0.0264 H 1 LIG1 0.0265 57 H 5.0518 -3.4588 -0.5166 H 1 LIG1 0.0265 58 H 6.3491 -4.2117 -1.4419 H 1 LIG1 0.0265 59 H -0.6336 6.7231 -1.2250 H 1 LIG1 0.0716 60 H -0.3945 11.8970 -0.3247 H 1 LIG1 0.1442 61 H 1.2480 11.9662 -0.8420 H 1 LIG1 0.1442 62 H 4.9892 6.0955 -5.1296 H 1 LIG1 0.0687 63 H 3.4884 6.9202 -5.5494 H 1 LIG1 0.0687 64 H 4.7408 7.7644 -4.6178 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.3390 0.6805 2.2461 S.3 1 LIG1 -0.1311 2 C 3.7518 -0.8467 1.3341 C.3 1 LIG1 0.0210 3 C 2.9354 -1.1517 0.0699 C.2 1 LIG1 -0.0060 4 C 2.0767 -0.2641 -0.5037 C.2 1 LIG1 0.1244 5 C 2.8741 1.7600 0.8569 C.3 1 LIG1 0.1042 6 N 1.9031 0.9816 0.0927 N.am 1 LIG1 -0.2489 7 C 0.8754 1.8871 0.2718 C.2 1 LIG1 0.2440 8 C 1.8112 2.8555 1.0137 C.3 1 LIG1 0.1286 9 N 2.1355 4.1021 0.2988 N.am 1 LIG1 -0.2963 10 C 2.4838 4.2742 -0.9929 C.2 1 LIG1 0.2684 11 C 2.8115 5.7126 -1.4090 C.2 1 LIG1 0.1897 12 O -0.2918 1.8781 -0.0551 O.2 1 LIG1 -0.2731 13 C 3.2409 -2.5387 -0.4876 C.3 1 LIG1 0.0714 14 C 1.4586 -0.4672 -1.8386 C.2 1 LIG1 0.3567 15 O 2.3790 -0.9089 -2.7498 O.3 1 LIG1 -0.4205 16 O 0.2832 -0.1963 -2.0879 O.2 1 LIG1 -0.2434 17 O 1.4869 0.1987 -4.6639 O.3 1 LIG1 -0.3941 18 C 2.2431 1.3506 -4.7130 C.2 1 LIG1 0.5133 19 O 3.5223 1.1153 -4.3235 O.3 1 LIG1 -0.4310 20 C 4.4593 2.1787 -4.2170 C.3 1 LIG1 0.1009 21 C 5.3811 1.8732 -3.0306 C.3 1 LIG1 -0.0279 22 C 2.0295 -0.9833 -4.1159 C.3 1 LIG1 0.2502 23 O 4.4563 -2.5201 -1.2173 O.3 1 LIG1 -0.3786 24 C 4.7540 -3.7714 -1.8106 C.3 1 LIG1 0.0369 25 C 1.0302 -2.1316 -4.3603 C.3 1 LIG1 0.0102 26 O 1.7981 2.4378 -5.0800 O.2 1 LIG1 -0.2027 27 C 5.2316 2.3247 -5.5353 C.3 1 LIG1 -0.0279 28 O 2.5582 3.3470 -1.8005 O.2 1 LIG1 -0.2683 29 N 2.7703 6.8023 -0.7384 N.2 1 LIG1 -0.0779 30 O 2.3237 6.6980 0.5863 O.2 1 LIG1 -0.3964 31 N 4.6044 5.9992 -3.2081 N.ar 1 LIG1 -0.2233 32 C 3.2782 5.7915 -2.8112 C.ar 1 LIG1 0.1067 33 C 2.4099 5.6570 -3.8710 C.ar 1 LIG1 0.0067 34 S 3.2309 5.7637 -5.4046 S.2 1 LIG1 -0.0604 35 C 4.7375 6.0049 -4.5344 C.ar 1 LIG1 0.1562 36 N 5.9390 6.1782 -5.1978 N.pl3 1 LIG1 -0.3375 37 C 2.3516 7.9939 1.1557 C.3 1 LIG1 0.1072 38 H 3.7527 2.0495 0.2781 H 1 LIG1 0.0644 39 H 1.5451 3.0211 2.0579 H 1 LIG1 0.0622 40 H 4.8005 -0.7869 1.0422 H 1 LIG1 0.0424 41 H 3.6683 -1.6783 2.0340 H 1 LIG1 0.0424 42 H 2.1068 4.9489 0.8526 H 1 LIG1 0.1499 43 H 3.3136 -3.2499 0.3365 H 1 LIG1 0.0607 44 H 2.4256 -2.8991 -1.1157 H 1 LIG1 0.0607 45 H 3.9426 3.1147 -4.0058 H 1 LIG1 0.0729 46 H 6.1003 2.6781 -2.8780 H 1 LIG1 0.0265 47 H 4.8083 1.7622 -2.1095 H 1 LIG1 0.0265 48 H 5.9373 0.9488 -3.1881 H 1 LIG1 0.0265 49 H 2.9505 -1.2132 -4.6540 H 1 LIG1 0.1205 50 H 5.6998 -3.7057 -2.3482 H 1 LIG1 0.0524 51 H 4.8480 -4.5537 -1.0564 H 1 LIG1 0.0524 52 H 3.9815 -4.0619 -2.5240 H 1 LIG1 0.0524 53 H 0.8929 -2.2704 -5.4329 H 1 LIG1 0.0301 54 H 1.4217 -3.0578 -3.9385 H 1 LIG1 0.0301 55 H 0.0572 -1.9216 -3.9177 H 1 LIG1 0.0301 56 H 5.9687 3.1250 -5.4681 H 1 LIG1 0.0265 57 H 5.7578 1.4046 -5.7906 H 1 LIG1 0.0265 58 H 4.5591 2.5661 -6.3588 H 1 LIG1 0.0265 59 H 1.3440 5.4843 -3.8438 H 1 LIG1 0.0716 60 H 5.9769 6.2465 -6.2045 H 1 LIG1 0.1442 61 H 6.7877 6.3849 -4.6915 H 1 LIG1 0.1442 62 H 2.0088 7.9456 2.1893 H 1 LIG1 0.0687 63 H 3.3624 8.4052 1.1573 H 1 LIG1 0.0687 64 H 1.6945 8.6787 0.6169 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.9674 2.0527 1.2591 S.3 1 LIG1 -0.1311 2 C 3.4913 0.3137 1.3368 C.3 1 LIG1 0.0210 3 C 3.2644 -0.5075 0.0639 C.2 1 LIG1 -0.0060 4 C 2.3466 -0.1695 -0.8855 C.2 1 LIG1 0.1244 5 C 1.3508 1.8336 0.4411 C.3 1 LIG1 0.1042 6 N 1.5931 1.0001 -0.7386 N.am 1 LIG1 -0.2489 7 C 1.0913 1.9365 -1.6205 C.2 1 LIG1 0.2440 8 C 0.7402 2.8986 -0.4792 C.3 1 LIG1 0.1286 9 N 1.5379 4.1198 -0.5042 N.am 1 LIG1 -0.2963 10 C 1.3818 5.1312 -1.3719 C.2 1 LIG1 0.2684 11 C 2.5173 6.1494 -1.3378 C.2 1 LIG1 0.1897 12 O 1.0339 1.9639 -2.8313 O.2 1 LIG1 -0.2731 13 C 4.0995 -1.7874 0.0401 C.3 1 LIG1 0.0714 14 C 2.1375 -0.9540 -2.1277 C.2 1 LIG1 0.3567 15 O 3.3256 -1.2433 -2.7362 O.3 1 LIG1 -0.4205 16 O 1.0187 -1.2203 -2.5709 O.2 1 LIG1 -0.2434 17 O 2.5376 -1.0488 -4.9906 O.3 1 LIG1 -0.3941 18 C 2.7845 0.2797 -5.2673 C.2 1 LIG1 0.5133 19 O 3.8436 0.7454 -4.5564 O.3 1 LIG1 -0.4310 20 C 4.1443 2.1352 -4.5306 C.3 1 LIG1 0.1009 21 C 4.6870 2.4753 -3.1364 C.3 1 LIG1 -0.0279 22 C 3.3303 -1.7486 -4.0546 C.3 1 LIG1 0.2502 23 O 3.2897 -2.9355 -0.1608 O.3 1 LIG1 -0.3786 24 C 4.0481 -4.1283 -0.2520 C.3 1 LIG1 0.0369 25 C 2.8828 -3.2228 -4.0599 C.3 1 LIG1 0.0102 26 O 2.1052 0.9448 -6.0487 O.2 1 LIG1 -0.2027 27 C 5.1468 2.4744 -5.6425 C.3 1 LIG1 -0.0279 28 O 0.4531 5.2057 -2.1775 O.2 1 LIG1 -0.2683 29 N 3.1458 6.5830 -0.3116 N.2 1 LIG1 -0.0779 30 O 2.6770 6.1016 0.9203 O.2 1 LIG1 -0.3964 31 N 3.3106 7.9993 -2.9187 N.ar 1 LIG1 -0.2233 32 C 2.8878 6.6850 -2.6767 C.ar 1 LIG1 0.1067 33 C 2.9265 5.9012 -3.8118 C.ar 1 LIG1 0.0067 34 S 3.4506 6.7904 -5.2151 S.2 1 LIG1 -0.0604 35 C 3.6242 8.2092 -4.1970 C.ar 1 LIG1 0.1562 36 N 4.0573 9.4203 -4.7066 N.pl3 1 LIG1 -0.3375 37 C 3.5045 6.6346 1.9375 C.3 1 LIG1 0.1072 38 H 0.6215 1.3986 1.1265 H 1 LIG1 0.0644 39 H -0.3252 3.0557 -0.3060 H 1 LIG1 0.0622 40 H 4.5522 0.3144 1.5885 H 1 LIG1 0.0424 41 H 2.9682 -0.1756 2.1587 H 1 LIG1 0.0424 42 H 2.3215 4.1680 0.1333 H 1 LIG1 0.1499 43 H 4.8650 -1.7035 -0.7324 H 1 LIG1 0.0607 44 H 4.6289 -1.9046 0.9870 H 1 LIG1 0.0607 45 H 3.2329 2.7148 -4.6840 H 1 LIG1 0.0729 46 H 4.9127 3.5385 -3.0520 H 1 LIG1 0.0265 47 H 3.9610 2.2306 -2.3615 H 1 LIG1 0.0265 48 H 5.6003 1.9202 -2.9208 H 1 LIG1 0.0265 49 H 4.3650 -1.6960 -4.3967 H 1 LIG1 0.1205 50 H 3.3805 -4.9749 -0.4114 H 1 LIG1 0.0524 51 H 4.7457 -4.0882 -1.0896 H 1 LIG1 0.0524 52 H 4.6107 -4.3099 0.6646 H 1 LIG1 0.0524 53 H 1.8324 -3.3223 -3.7882 H 1 LIG1 0.0301 54 H 3.0205 -3.6419 -5.0568 H 1 LIG1 0.0301 55 H 3.4874 -3.7954 -3.3563 H 1 LIG1 0.0301 56 H 5.3942 3.5362 -5.6332 H 1 LIG1 0.0265 57 H 6.0740 1.9129 -5.5246 H 1 LIG1 0.0265 58 H 4.7376 2.2408 -6.6257 H 1 LIG1 0.0265 59 H 2.6757 4.8553 -3.9122 H 1 LIG1 0.0716 60 H 4.2633 9.5370 -5.6881 H 1 LIG1 0.1442 61 H 4.1386 10.2367 -4.1181 H 1 LIG1 0.1442 62 H 3.1636 6.2768 2.9089 H 1 LIG1 0.0687 63 H 4.5417 6.3201 1.8103 H 1 LIG1 0.0687 64 H 3.4665 7.7251 1.9497 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6400 2.4154 -1.1519 S.3 1 LIG1 -0.1311 2 C 0.0282 0.7075 -1.2385 C.3 1 LIG1 0.0210 3 C 1.0980 -0.3778 -1.3882 C.2 1 LIG1 -0.0060 4 C 2.4044 -0.1976 -1.0373 C.2 1 LIG1 0.1244 5 C 2.0303 2.1564 0.0011 C.3 1 LIG1 0.1042 6 N 2.8152 1.0508 -0.5527 N.am 1 LIG1 -0.2489 7 C 3.9599 1.8133 -0.6906 C.2 1 LIG1 0.2440 8 C 3.3020 3.0155 -0.0152 C.3 1 LIG1 0.1286 9 N 3.2153 4.1585 -0.9137 N.am 1 LIG1 -0.2963 10 C 2.7444 5.3701 -0.5909 C.2 1 LIG1 0.2684 11 C 2.6863 6.3735 -1.7515 C.2 1 LIG1 0.1897 12 O 5.0349 1.5838 -1.2019 O.2 1 LIG1 -0.2731 13 C 0.4905 -1.6953 -1.8602 C.3 1 LIG1 0.0714 14 C 3.4611 -1.2355 -1.2015 C.2 1 LIG1 0.3567 15 O 3.2834 -1.9679 -2.3390 O.3 1 LIG1 -0.4205 16 O 4.4227 -1.3359 -0.4375 O.2 1 LIG1 -0.2434 17 O 5.5194 -1.8011 -3.1497 O.3 1 LIG1 -0.3941 18 C 5.4324 -0.7003 -3.9803 C.2 1 LIG1 0.5133 19 O 4.1886 -0.5844 -4.5131 O.3 1 LIG1 -0.4310 20 C 3.8289 0.5325 -5.3147 C.3 1 LIG1 0.1009 21 C 2.7277 0.0701 -6.2758 C.3 1 LIG1 -0.0279 22 C 4.3874 -2.6167 -2.9324 C.3 1 LIG1 0.2502 23 O 0.4825 -1.7500 -3.2772 O.3 1 LIG1 -0.3786 24 C -0.0065 -2.9829 -3.7730 C.3 1 LIG1 0.0369 25 C 4.8203 -3.8445 -2.1066 C.3 1 LIG1 0.0102 26 O 6.3687 0.0710 -4.1858 O.2 1 LIG1 -0.2027 27 C 3.3551 1.6872 -4.4171 C.3 1 LIG1 -0.0279 28 O 2.3640 5.6546 0.5461 O.2 1 LIG1 -0.2683 29 N 3.2317 6.3184 -2.9102 N.2 1 LIG1 -0.0779 30 O 4.0170 5.1868 -3.1755 O.2 1 LIG1 -0.3964 31 N 2.3656 8.9040 -1.5721 N.ar 1 LIG1 -0.2233 32 C 1.8991 7.5904 -1.4325 C.ar 1 LIG1 0.1067 33 C 0.5848 7.5302 -1.0220 C.ar 1 LIG1 0.0067 34 S -0.0933 9.1132 -0.7540 S.2 1 LIG1 -0.0604 35 C 1.4431 9.8081 -1.2431 C.ar 1 LIG1 0.1562 36 N 1.6431 11.1766 -1.2776 N.pl3 1 LIG1 -0.3375 37 C 4.5073 5.2979 -4.4987 C.3 1 LIG1 0.1072 38 H 1.6682 1.9594 1.0113 H 1 LIG1 0.0644 39 H 3.6806 3.2459 0.9818 H 1 LIG1 0.0622 40 H -0.5501 0.4984 -0.3382 H 1 LIG1 0.0424 41 H -0.6625 0.6528 -2.0806 H 1 LIG1 0.0424 42 H 3.5253 4.0242 -1.8678 H 1 LIG1 0.1499 43 H 1.0286 -2.5466 -1.4423 H 1 LIG1 0.0607 44 H -0.5288 -1.7812 -1.4800 H 1 LIG1 0.0607 45 H 4.6848 0.8602 -5.9067 H 1 LIG1 0.0729 46 H 2.4106 0.8830 -6.9293 H 1 LIG1 0.0265 47 H 3.0789 -0.7456 -6.9084 H 1 LIG1 0.0265 48 H 1.8512 -0.2838 -5.7313 H 1 LIG1 0.0265 49 H 4.0405 -2.9652 -3.9065 H 1 LIG1 0.1205 50 H 0.0002 -2.9669 -4.8628 H 1 LIG1 0.0524 51 H 0.6193 -3.8141 -3.4453 H 1 LIG1 0.0524 52 H -1.0307 -3.1627 -3.4440 H 1 LIG1 0.0524 53 H 5.2773 -3.5572 -1.1608 H 1 LIG1 0.0301 54 H 3.9571 -4.4804 -1.9088 H 1 LIG1 0.0301 55 H 5.5519 -4.4209 -2.6733 H 1 LIG1 0.0301 56 H 3.0211 2.5362 -5.0136 H 1 LIG1 0.0265 57 H 2.5255 1.3800 -3.7793 H 1 LIG1 0.0265 58 H 4.1595 2.0400 -3.7725 H 1 LIG1 0.0265 59 H -0.0225 6.6526 -0.8546 H 1 LIG1 0.0716 60 H 0.9145 11.8240 -1.0140 H 1 LIG1 0.1442 61 H 2.5301 11.5694 -1.5578 H 1 LIG1 0.1442 62 H 5.1260 4.4311 -4.7314 H 1 LIG1 0.0687 63 H 3.6913 5.3302 -5.2224 H 1 LIG1 0.0687 64 H 5.1223 6.1910 -4.6210 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3820 1.3065 0.7520 S.3 1 LIG1 -0.1311 2 C 0.1457 -0.3025 -0.0715 C.3 1 LIG1 0.0210 3 C 1.4119 -1.0063 -0.5769 C.2 1 LIG1 -0.0060 4 C 2.6183 -0.3863 -0.6987 C.2 1 LIG1 0.1244 5 C 1.6960 1.9849 -0.3040 C.3 1 LIG1 0.1042 6 N 2.7330 0.9571 -0.3364 N.am 1 LIG1 -0.2489 7 C 3.7218 1.8006 0.1294 C.2 1 LIG1 0.2440 8 C 2.7381 2.9680 0.2388 C.3 1 LIG1 0.1286 9 N 3.0479 4.0271 -0.7123 N.am 1 LIG1 -0.2963 10 C 2.2750 5.0873 -0.9815 C.2 1 LIG1 0.2684 11 C 2.7794 5.9938 -2.1152 C.2 1 LIG1 0.1897 12 O 4.9016 1.6358 0.3525 O.2 1 LIG1 -0.2731 13 C 1.1463 -2.4564 -0.9724 C.3 1 LIG1 0.0714 14 C 3.7866 -1.0260 -1.3505 C.2 1 LIG1 0.3567 15 O 3.4505 -1.5250 -2.5791 O.3 1 LIG1 -0.4205 16 O 4.9139 -1.0424 -0.8548 O.2 1 LIG1 -0.2434 17 O 5.5568 -1.1433 -3.6418 O.3 1 LIG1 -0.3941 18 C 5.3541 0.1067 -4.1861 C.2 1 LIG1 0.5133 19 O 4.0807 0.2431 -4.6365 O.3 1 LIG1 -0.4310 20 C 3.5927 1.5034 -5.0760 C.3 1 LIG1 0.1009 21 C 2.6712 1.2659 -6.2776 C.3 1 LIG1 -0.0279 22 C 4.4636 -2.0127 -3.4346 C.3 1 LIG1 0.2502 23 O 0.5426 -2.5140 -2.2537 O.3 1 LIG1 -0.3786 24 C 0.3248 -3.8428 -2.6933 C.3 1 LIG1 0.0369 25 C 5.0099 -3.3556 -2.9116 C.3 1 LIG1 0.0102 26 O 6.2278 0.9713 -4.2424 O.2 1 LIG1 -0.2027 27 C 2.8604 2.1757 -3.9066 C.3 1 LIG1 -0.0279 28 O 1.2292 5.3152 -0.3713 O.2 1 LIG1 -0.2683 29 N 3.8108 5.8802 -2.8679 N.2 1 LIG1 -0.0779 30 O 4.6101 4.7459 -2.6652 O.2 1 LIG1 -0.3964 31 N 2.3484 8.5121 -2.1649 N.ar 1 LIG1 -0.2233 32 C 1.9255 7.1866 -2.3232 C.ar 1 LIG1 0.1067 33 C 0.6212 7.0856 -2.7546 C.ar 1 LIG1 0.0067 34 S -0.1305 8.6471 -2.9388 S.2 1 LIG1 -0.0604 35 C 1.3819 9.3877 -2.4402 C.ar 1 LIG1 0.1562 36 N 1.5246 10.7612 -2.3553 N.pl3 1 LIG1 -0.3375 37 C 5.5979 4.7199 -3.6787 C.3 1 LIG1 0.1072 38 H 1.3106 2.2378 -1.2933 H 1 LIG1 0.0644 39 H 2.5303 3.3099 1.2536 H 1 LIG1 0.0622 40 H -0.3815 -0.9504 0.6289 H 1 LIG1 0.0424 41 H -0.5174 -0.1552 -0.9242 H 1 LIG1 0.0424 42 H 3.8963 3.9288 -1.2563 H 1 LIG1 0.1499 43 H 2.0638 -3.0456 -0.9608 H 1 LIG1 0.0607 44 H 0.4918 -2.9181 -0.2318 H 1 LIG1 0.0607 45 H 4.4136 2.1444 -5.4006 H 1 LIG1 0.0729 46 H 2.2683 2.2066 -6.6535 H 1 LIG1 0.0265 47 H 3.2118 0.7872 -7.0945 H 1 LIG1 0.0265 48 H 1.8308 0.6238 -6.0118 H 1 LIG1 0.0265 49 H 3.9883 -2.1876 -4.4011 H 1 LIG1 0.1205 50 H -0.1490 -3.8306 -3.6748 H 1 LIG1 0.0524 51 H 1.2660 -4.3872 -2.7814 H 1 LIG1 0.0524 52 H -0.3308 -4.3828 -2.0090 H 1 LIG1 0.0524 53 H 5.5644 -3.2291 -1.9824 H 1 LIG1 0.0301 54 H 4.1856 -4.0491 -2.7432 H 1 LIG1 0.0301 55 H 5.6813 -3.7885 -3.6535 H 1 LIG1 0.0301 56 H 2.4819 3.1581 -4.1895 H 1 LIG1 0.0265 57 H 2.0165 1.5724 -3.5709 H 1 LIG1 0.0265 58 H 3.5286 2.3108 -3.0566 H 1 LIG1 0.0265 59 H 0.0562 6.1899 -2.9674 H 1 LIG1 0.0716 60 H 0.7598 11.3859 -2.5658 H 1 LIG1 0.1442 61 H 2.3951 11.1802 -2.0619 H 1 LIG1 0.1442 62 H 6.2333 3.8445 -3.5441 H 1 LIG1 0.0687 63 H 5.1464 4.6544 -4.6700 H 1 LIG1 0.0687 64 H 6.2334 5.6060 -3.6382 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 6.3542 2.6842 -3.4106 S.3 1 LIG1 -0.1311 2 C 6.0572 1.4667 -4.7294 C.3 1 LIG1 0.0210 3 C 4.7763 0.6336 -4.6120 C.2 1 LIG1 -0.0060 4 C 3.7199 0.9864 -3.8246 C.2 1 LIG1 0.1244 5 C 4.6636 3.3238 -3.2154 C.3 1 LIG1 0.1042 6 N 3.8094 2.1480 -3.0502 N.am 1 LIG1 -0.2489 7 C 3.3001 2.5692 -1.8373 C.2 1 LIG1 0.2440 8 C 4.1721 3.8297 -1.8576 C.3 1 LIG1 0.1286 9 N 3.4080 5.0653 -1.9791 N.am 1 LIG1 -0.2963 10 C 2.9252 5.7723 -0.9466 C.2 1 LIG1 0.2684 11 C 2.1087 7.0104 -1.3351 C.2 1 LIG1 0.1897 12 O 2.4981 2.0747 -1.0744 O.2 1 LIG1 -0.2731 13 C 4.7868 -0.5450 -5.5815 C.3 1 LIG1 0.0714 14 C 2.4608 0.1974 -3.7255 C.2 1 LIG1 0.3567 15 O 2.6960 -1.1489 -3.7226 O.3 1 LIG1 -0.4205 16 O 1.3534 0.7252 -3.6046 O.2 1 LIG1 -0.2434 17 O 0.8844 -1.8099 -2.3180 O.3 1 LIG1 -0.3941 18 C 1.4990 -1.8638 -1.0849 C.2 1 LIG1 0.5133 19 O 2.7915 -2.2632 -1.1992 O.3 1 LIG1 -0.4310 20 C 3.6612 -2.2661 -0.0761 C.3 1 LIG1 0.1009 21 C 4.6889 -3.3842 -0.2861 C.3 1 LIG1 -0.0279 22 C 1.6314 -2.0476 -3.4912 C.3 1 LIG1 0.2502 23 O 5.3419 -1.6911 -4.9583 O.3 1 LIG1 -0.3786 24 C 5.3038 -2.8360 -5.7912 C.3 1 LIG1 0.0369 25 C 0.6599 -2.0663 -4.6884 C.3 1 LIG1 0.0102 26 O 0.9317 -1.5780 -0.0311 O.2 1 LIG1 -0.2027 27 C 4.3275 -0.8872 0.0511 C.3 1 LIG1 -0.0279 28 O 3.1011 5.4454 0.2283 O.2 1 LIG1 -0.2683 29 N 2.1294 7.6830 -2.4249 N.2 1 LIG1 -0.0779 30 O 3.0527 7.2597 -3.3920 O.2 1 LIG1 -0.3964 31 N 1.1015 8.8245 0.1599 N.ar 1 LIG1 -0.2233 32 C 1.2103 7.4898 -0.2531 C.ar 1 LIG1 0.1067 33 C 0.3348 6.6550 0.4084 C.ar 1 LIG1 0.0067 34 S -0.6145 7.5043 1.5980 S.2 1 LIG1 -0.0604 35 C 0.1998 8.9865 1.1278 C.ar 1 LIG1 0.1562 36 N -0.0960 10.1988 1.7254 N.pl3 1 LIG1 -0.3375 37 C 2.9379 8.1236 -4.5076 C.3 1 LIG1 0.1072 38 H 4.3745 3.9493 -4.0624 H 1 LIG1 0.0644 39 H 4.9631 3.8581 -1.1066 H 1 LIG1 0.0622 40 H 6.0315 1.9962 -5.6821 H 1 LIG1 0.0424 41 H 6.9193 0.7996 -4.7607 H 1 LIG1 0.0424 42 H 3.2337 5.4229 -2.9090 H 1 LIG1 0.1499 43 H 3.7827 -0.7549 -5.9514 H 1 LIG1 0.0607 44 H 5.3725 -0.2839 -6.4645 H 1 LIG1 0.0607 45 H 3.1022 -2.4844 0.8351 H 1 LIG1 0.0729 46 H 5.2707 -3.2214 -1.1942 H 1 LIG1 0.0265 47 H 5.3842 -3.4398 0.5517 H 1 LIG1 0.0265 48 H 4.1979 -4.3537 -0.3737 H 1 LIG1 0.0265 49 H 2.0843 -3.0364 -3.4033 H 1 LIG1 0.1205 50 H 5.7508 -3.6825 -5.2702 H 1 LIG1 0.0524 51 H 4.2771 -3.1024 -6.0459 H 1 LIG1 0.0524 52 H 5.8637 -2.6728 -6.7129 H 1 LIG1 0.0524 53 H 0.1082 -1.1311 -4.7758 H 1 LIG1 0.0301 54 H 1.2140 -2.2416 -5.6109 H 1 LIG1 0.0301 55 H -0.0602 -2.8744 -4.5580 H 1 LIG1 0.0301 56 H 5.0357 -0.8688 0.8795 H 1 LIG1 0.0265 57 H 4.8673 -0.6219 -0.8588 H 1 LIG1 0.0265 58 H 3.5868 -0.1094 0.2364 H 1 LIG1 0.0265 59 H 0.1944 5.5922 0.2742 H 1 LIG1 0.0716 60 H -0.7815 10.2709 2.4631 H 1 LIG1 0.1442 61 H 0.3811 11.0464 1.4546 H 1 LIG1 0.1442 62 H 3.6457 7.8194 -5.2786 H 1 LIG1 0.0687 63 H 1.9360 8.0847 -4.9385 H 1 LIG1 0.0687 64 H 3.1632 9.1560 -4.2349 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE CEFPODOXIME PROXETIL 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.4467 3.7856 -4.0140 S.3 1 LIG1 -0.1311 2 C 3.1653 2.3592 -5.1064 C.3 1 LIG1 0.0210 3 C 2.6421 1.0683 -4.4622 C.2 1 LIG1 -0.0060 4 C 2.6410 0.8404 -3.1152 C.2 1 LIG1 0.1244 5 C 4.0412 2.9309 -2.5169 C.3 1 LIG1 0.1042 6 N 3.0826 1.8542 -2.2575 N.am 1 LIG1 -0.2489 7 C 2.7032 2.3597 -1.0267 C.2 1 LIG1 0.2440 8 C 3.7927 3.4416 -1.0900 C.3 1 LIG1 0.1286 9 N 3.3710 4.8499 -0.9974 N.am 1 LIG1 -0.2963 10 C 2.1878 5.4432 -1.2573 C.2 1 LIG1 0.2684 11 C 2.1685 6.9496 -0.9831 C.2 1 LIG1 0.1897 12 O 1.8359 2.0445 -0.2406 O.2 1 LIG1 -0.2731 13 C 2.1912 0.0609 -5.5210 C.3 1 LIG1 0.0714 14 C 2.3099 -0.4787 -2.4979 C.2 1 LIG1 0.3567 15 O 2.7782 -1.5262 -3.2412 O.3 1 LIG1 -0.4205 16 O 1.7445 -0.5948 -1.4099 O.2 1 LIG1 -0.2434 17 O 3.2503 -3.0291 -1.4420 O.3 1 LIG1 -0.3941 18 C 4.5744 -2.7330 -1.2001 C.2 1 LIG1 0.5133 19 O 5.2218 -2.4119 -2.3492 O.3 1 LIG1 -0.4310 20 C 6.5299 -1.8587 -2.3220 C.3 1 LIG1 0.1009 21 C 7.2792 -2.3579 -3.5627 C.3 1 LIG1 -0.0279 22 C 2.7045 -2.8422 -2.7304 C.3 1 LIG1 0.2502 23 O 0.9045 -0.4614 -5.2277 O.3 1 LIG1 -0.3786 24 C 0.4888 -1.4419 -6.1617 C.3 1 LIG1 0.0369 25 C 1.2452 -3.3389 -2.7117 C.3 1 LIG1 0.0102 26 O 5.0788 -2.7493 -0.0779 O.2 1 LIG1 -0.2027 27 C 6.4164 -0.3262 -2.2912 C.3 1 LIG1 -0.0279 28 O 1.1872 4.8520 -1.6657 O.2 1 LIG1 -0.2683 29 N 3.1390 7.7836 -1.0267 N.2 1 LIG1 -0.0779 30 O 4.3756 7.2599 -1.4316 O.2 1 LIG1 -0.3964 31 N 0.2919 8.6747 -1.1933 N.ar 1 LIG1 -0.2233 32 C 0.8150 7.4826 -0.6740 C.ar 1 LIG1 0.1067 33 C -0.0382 6.8756 0.2236 C.ar 1 LIG1 0.0067 34 S -1.5352 7.7493 0.4063 S.2 1 LIG1 -0.0604 35 C -0.9304 8.9395 -0.7329 C.ar 1 LIG1 0.1562 36 N -1.6793 10.0450 -1.0947 N.pl3 1 LIG1 -0.3375 37 C 5.3100 8.3232 -1.4523 C.3 1 LIG1 0.1072 38 H 5.0609 2.5698 -2.6595 H 1 LIG1 0.0644 39 H 4.6441 3.2276 -0.4431 H 1 LIG1 0.0622 40 H 2.4720 2.6904 -5.8799 H 1 LIG1 0.0424 41 H 4.1062 2.1249 -5.6049 H 1 LIG1 0.0424 42 H 4.0987 5.4890 -0.7065 H 1 LIG1 0.1499 43 H 2.1420 0.5434 -6.4983 H 1 LIG1 0.0607 44 H 2.9370 -0.7293 -5.6156 H 1 LIG1 0.0607 45 H 7.0718 -2.1991 -1.4384 H 1 LIG1 0.0729 46 H 8.2952 -1.9638 -3.5915 H 1 LIG1 0.0265 47 H 7.3461 -3.4462 -3.5660 H 1 LIG1 0.0265 48 H 6.7750 -2.0517 -4.4800 H 1 LIG1 0.0265 49 H 3.2718 -3.4668 -3.4221 H 1 LIG1 0.1205 50 H -0.4998 -1.8108 -5.8889 H 1 LIG1 0.0524 51 H 0.4286 -1.0283 -7.1691 H 1 LIG1 0.0524 52 H 1.1735 -2.2910 -6.1709 H 1 LIG1 0.0524 53 H 0.6466 -2.8027 -1.9763 H 1 LIG1 0.0301 54 H 0.7975 -3.2098 -3.6970 H 1 LIG1 0.0301 55 H 1.2259 -4.3992 -2.4589 H 1 LIG1 0.0301 56 H 7.4017 0.1400 -2.2851 H 1 LIG1 0.0265 57 H 5.8740 0.0474 -3.1606 H 1 LIG1 0.0265 58 H 5.8858 0.0121 -1.4006 H 1 LIG1 0.0265 59 H 0.1176 5.9649 0.7835 H 1 LIG1 0.0716 60 H -2.6098 10.1944 -0.7322 H 1 LIG1 0.1442 61 H -1.3306 10.7180 -1.7617 H 1 LIG1 0.1442 62 H 6.2839 7.9465 -1.7648 H 1 LIG1 0.0687 63 H 5.0103 9.1010 -2.1566 H 1 LIG1 0.0687 64 H 5.4253 8.7700 -0.4634 H 1 LIG1 0.0687 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 40 1 5 2 41 1 6 3 4 2 7 3 13 1 8 4 6 1 9 4 14 1 10 5 8 1 11 5 6 1 12 5 38 1 13 6 7 am 14 7 12 2 15 7 8 1 16 8 9 1 17 8 39 1 18 9 10 am 19 9 42 1 20 10 11 1 21 10 28 2 22 11 32 1 23 11 29 2 24 13 23 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 16 2 29 15 22 1 30 17 22 1 31 17 18 1 32 18 19 1 33 18 26 2 34 19 20 1 35 20 21 1 36 20 27 1 37 20 45 1 38 21 46 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 49 1 43 23 24 1 44 24 50 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 27 56 1 51 27 57 1 52 27 58 1 53 29 30 1 54 30 37 1 55 31 32 ar 56 31 35 ar 57 32 33 ar 58 33 34 ar 59 33 59 1 60 34 35 ar 61 35 36 1 62 36 60 1 63 36 61 1 64 37 62 1 65 37 63 1 66 37 64 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1216 1.6922 0.1370 C.3 1 LIG1 -0.0358 2 C 0.1026 0.1589 0.0630 C.3 1 LIG1 0.1351 3 C 0.8413 -0.3803 1.3158 C.3 1 LIG1 0.0703 4 N 0.2523 0.0318 2.5798 N.ar 1 LIG1 -0.2495 5 C -0.7903 -0.5466 3.2744 C.ar 1 LIG1 0.0455 6 C -0.9140 0.2435 4.3810 C.ar 1 LIG1 0.0693 7 N 0.0485 1.2492 4.3207 N.ar 1 LIG1 -0.1380 8 N 0.7465 1.1082 3.2382 N.ar 1 LIG1 -0.0657 9 C 0.8464 -0.2788 -1.2495 C.3 1 LIG1 0.1508 10 N -0.2086 -0.5792 -2.2079 N.am 1 LIG1 -0.2632 11 C -1.6204 -0.4254 -1.9149 C.3 1 LIG1 0.1536 12 C -1.9044 -1.6319 -2.8124 C.3 1 LIG1 0.0629 13 C -0.3893 -1.6382 -3.0648 C.2 1 LIG1 0.2212 14 O 0.4000 -2.3389 -3.6601 O.2 1 LIG1 -0.2754 15 S -1.5750 -0.6472 -0.0999 S.O2 1 LIG1 -0.0022 16 O -1.4698 -2.0776 0.2294 O.2 1 LIG1 -0.1719 17 O -2.6141 0.1947 0.5124 O.2 1 LIG1 -0.1719 18 C 1.9175 0.6849 -1.7835 C.2 1 LIG1 0.3278 19 O 3.0320 0.8735 -1.0223 O.3 1 LIG1 -0.4793 20 O 1.7773 1.2738 -2.8538 O.2 1 LIG1 -0.2488 21 H -2.0409 0.5328 -2.2234 H 1 LIG1 0.0750 22 H -0.7821 1.9686 0.9588 H 1 LIG1 0.0252 23 H 0.8141 2.2294 0.2929 H 1 LIG1 0.0252 24 H -0.5750 2.0749 -0.7777 H 1 LIG1 0.0252 25 H 0.8783 -1.4700 1.2986 H 1 LIG1 0.0532 26 H 1.8804 -0.0485 1.3030 H 1 LIG1 0.0532 27 H -1.3279 -1.4201 2.9353 H 1 LIG1 0.0842 28 H -1.6061 0.1725 5.2073 H 1 LIG1 0.0864 29 H 1.3541 -1.2255 -1.0589 H 1 LIG1 0.0640 30 H -2.3011 -2.4951 -2.2776 H 1 LIG1 0.0393 31 H -2.5195 -1.3857 -3.6780 H 1 LIG1 0.0393 32 H 3.6373 1.4777 -1.4240 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9342 -1.7291 1.1371 C.3 1 LIG1 -0.0358 2 C 0.3001 -0.6196 0.2743 C.3 1 LIG1 0.1351 3 C 0.4149 0.7950 0.9398 C.3 1 LIG1 0.0703 4 N 0.0633 0.8793 2.3527 N.ar 1 LIG1 -0.2495 5 C 0.7930 0.4716 3.4531 C.ar 1 LIG1 0.0455 6 C 0.0226 0.8550 4.5128 C.ar 1 LIG1 0.0693 7 N -1.1138 1.4961 4.0268 N.ar 1 LIG1 -0.1380 8 N -1.0681 1.5223 2.7322 N.ar 1 LIG1 -0.0657 9 C 0.8979 -0.6555 -1.1820 C.3 1 LIG1 0.1508 10 N -0.2128 -0.3599 -2.0740 N.am 1 LIG1 -0.2632 11 C -1.5588 -0.1032 -1.6014 C.3 1 LIG1 0.1536 12 C -2.0963 -0.7891 -2.8593 C.3 1 LIG1 0.0629 13 C -0.6190 -0.9418 -3.2509 C.2 1 LIG1 0.2212 14 O 0.0031 -1.4637 -4.1502 O.2 1 LIG1 -0.2754 15 S -1.5020 -1.0312 -0.0259 S.O2 1 LIG1 -0.0022 16 O -1.6352 -2.4721 -0.2933 O.2 1 LIG1 -0.1719 17 O -2.3782 -0.3657 0.9479 O.2 1 LIG1 -0.1719 18 C 2.1413 0.1942 -1.4734 C.2 1 LIG1 0.3278 19 O 1.9739 1.5248 -1.7240 O.3 1 LIG1 -0.4793 20 O 3.2588 -0.3154 -1.4700 O.2 1 LIG1 -0.2488 21 H -1.7963 0.9539 -1.4731 H 1 LIG1 0.0750 22 H 0.3987 -1.8640 2.0766 H 1 LIG1 0.0252 23 H 0.9128 -2.6922 0.6265 H 1 LIG1 0.0252 24 H 1.9763 -1.5050 1.3656 H 1 LIG1 0.0252 25 H 1.4439 1.1488 0.8938 H 1 LIG1 0.0532 26 H -0.1730 1.5256 0.3821 H 1 LIG1 0.0532 27 H 1.7480 -0.0285 3.3910 H 1 LIG1 0.0842 28 H 0.1942 0.7356 5.5725 H 1 LIG1 0.0864 29 H 1.1775 -1.6858 -1.4081 H 1 LIG1 0.0640 30 H -2.6338 -1.7163 -2.6597 H 1 LIG1 0.0393 31 H -2.6799 -0.1221 -3.4941 H 1 LIG1 0.0393 32 H 2.7946 1.9590 -1.8985 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.9053 1.8498 0.1809 C.3 1 LIG1 -0.0358 2 C -0.1157 0.5311 0.0031 C.3 1 LIG1 0.1351 3 C 0.8987 0.3341 1.1715 C.3 1 LIG1 0.0703 4 N 0.3269 0.4946 2.4995 N.ar 1 LIG1 -0.2495 5 C -0.3472 -0.4344 3.2655 C.ar 1 LIG1 0.0455 6 C -0.6437 0.2491 4.4095 C.ar 1 LIG1 0.0693 7 N -0.1373 1.5426 4.3000 N.ar 1 LIG1 -0.1380 8 N 0.4494 1.6759 3.1524 N.ar 1 LIG1 -0.0657 9 C 0.5110 0.5386 -1.4473 C.3 1 LIG1 0.1508 10 N -0.4338 -0.2273 -2.2632 N.am 1 LIG1 -0.2632 11 C -1.7324 -0.6578 -1.7866 C.3 1 LIG1 0.1536 12 C -1.6522 -1.8464 -2.7462 C.3 1 LIG1 0.0629 13 C -0.3674 -1.1764 -3.2601 C.2 1 LIG1 0.2212 14 O 0.4665 -1.4103 -4.1079 O.2 1 LIG1 -0.2754 15 S -1.3412 -0.8809 -0.0190 S.O2 1 LIG1 -0.0022 16 O -0.6339 -2.1546 0.1864 O.2 1 LIG1 -0.1719 17 O -2.5287 -0.5400 0.7792 O.2 1 LIG1 -0.1719 18 C 1.9505 0.0005 -1.5580 C.2 1 LIG1 0.3278 19 O 2.1843 -1.3082 -1.2516 O.3 1 LIG1 -0.4793 20 O 2.8640 0.7386 -1.9172 O.2 1 LIG1 -0.2488 21 H -2.5326 0.0630 -1.9615 H 1 LIG1 0.0750 22 H -1.4981 1.8595 1.0955 H 1 LIG1 0.0252 23 H -0.2318 2.7065 0.2186 H 1 LIG1 0.0252 24 H -1.5977 2.0164 -0.6444 H 1 LIG1 0.0252 25 H 1.3514 -0.6565 1.1348 H 1 LIG1 0.0532 26 H 1.7185 1.0479 1.0736 H 1 LIG1 0.0532 27 H -0.5509 -1.4453 2.9434 H 1 LIG1 0.0842 28 H -1.1712 -0.0782 5.2934 H 1 LIG1 0.0864 29 H 0.5298 1.5574 -1.8367 H 1 LIG1 0.0640 30 H -1.5163 -2.8068 -2.2484 H 1 LIG1 0.0393 31 H -2.4794 -1.8810 -3.4552 H 1 LIG1 0.0393 32 H 3.0918 -1.5443 -1.3653 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.4174 -0.6345 1.1016 C.3 1 LIG1 -0.0358 2 C 0.2685 -0.0226 0.2570 C.3 1 LIG1 0.1351 3 C -0.3538 1.2310 0.9556 C.3 1 LIG1 0.0703 4 N -0.3780 1.2132 2.4128 N.ar 1 LIG1 -0.2495 5 C 0.6043 1.6293 3.2902 C.ar 1 LIG1 0.0455 6 C 0.0474 1.4206 4.5191 C.ar 1 LIG1 0.0693 7 N -1.2357 0.9078 4.3442 N.ar 1 LIG1 -0.1380 8 N -1.4830 0.7983 3.0769 N.ar 1 LIG1 -0.0657 9 C 0.6560 0.4007 -1.2199 C.3 1 LIG1 0.1508 10 N -0.4509 -0.0728 -2.0514 N.am 1 LIG1 -0.2632 11 C -1.6900 -0.5869 -1.5085 C.3 1 LIG1 0.1536 12 C -1.8491 -1.4383 -2.7697 C.3 1 LIG1 0.0629 13 C -0.6084 -0.6846 -3.2758 C.2 1 LIG1 0.2212 14 O 0.0667 -0.6790 -4.2822 O.2 1 LIG1 -0.2754 15 S -1.0490 -1.3360 0.0252 S.O2 1 LIG1 -0.0022 16 O -0.4105 -2.6263 -0.2785 O.2 1 LIG1 -0.1719 17 O -2.0834 -1.2372 1.0645 O.2 1 LIG1 -0.1719 18 C 2.0290 -0.0838 -1.7237 C.2 1 LIG1 0.3278 19 O 2.2235 -1.4212 -1.9111 O.3 1 LIG1 -0.4793 20 O 2.9266 0.7232 -1.9518 O.2 1 LIG1 -0.2488 21 H -2.4494 0.1761 -1.3301 H 1 LIG1 0.0750 22 H 1.0650 -0.9564 2.0816 H 1 LIG1 0.0252 23 H 1.8444 -1.5245 0.6416 H 1 LIG1 0.0252 24 H 2.2248 0.0819 1.2555 H 1 LIG1 0.0252 25 H 0.2223 2.1174 0.6883 H 1 LIG1 0.0532 26 H -1.3622 1.4216 0.5859 H 1 LIG1 0.0532 27 H 1.5638 2.0153 2.9792 H 1 LIG1 0.0842 28 H 0.4552 1.5990 5.5033 H 1 LIG1 0.0864 29 H 0.6708 1.4867 -1.3145 H 1 LIG1 0.0640 30 H -1.7152 -2.5069 -2.6006 H 1 LIG1 0.0393 31 H -2.7741 -1.2354 -3.3096 H 1 LIG1 0.0393 32 H 3.0906 -1.6141 -2.2320 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3429 1.6224 0.4940 C.3 1 LIG1 -0.0358 2 C 0.1888 0.1088 0.1898 C.3 1 LIG1 0.1351 3 C 0.5205 -0.7710 1.4404 C.3 1 LIG1 0.0703 4 N 0.1378 -0.2284 2.7387 N.ar 1 LIG1 -0.2495 5 C -0.9902 -0.4863 3.4917 C.ar 1 LIG1 0.0455 6 C -0.8040 0.2609 4.6190 C.ar 1 LIG1 0.0693 7 N 0.4193 0.9190 4.5200 N.ar 1 LIG1 -0.1380 8 N 0.9817 0.6061 3.3958 N.ar 1 LIG1 -0.0657 9 C 1.0588 -0.4380 -1.0161 C.3 1 LIG1 0.1508 10 N 0.1536 -1.3037 -1.7727 N.am 1 LIG1 -0.2632 11 C -1.1555 -1.6957 -1.2962 C.3 1 LIG1 0.1536 12 C -1.6061 -1.8328 -2.7519 C.3 1 LIG1 0.0629 13 C -0.1329 -1.5599 -3.0959 C.2 1 LIG1 0.2212 14 O 0.5327 -1.4741 -4.1050 O.2 1 LIG1 -0.2754 15 S -1.5805 -0.1995 -0.3448 S.O2 1 LIG1 -0.0022 16 O -2.4160 -0.5904 0.7994 O.2 1 LIG1 -0.1719 17 O -2.0128 0.8682 -1.2602 O.2 1 LIG1 -0.1719 18 C 1.7397 0.6268 -1.8971 C.2 1 LIG1 0.3278 19 O 0.9570 1.4480 -2.6551 O.3 1 LIG1 -0.4793 20 O 2.9637 0.7280 -1.9143 O.2 1 LIG1 -0.2488 21 H -1.1565 -2.6048 -0.6927 H 1 LIG1 0.0750 22 H -0.3269 1.9387 1.2938 H 1 LIG1 0.0252 23 H 1.3618 1.8676 0.7948 H 1 LIG1 0.0252 24 H 0.0881 2.2476 -0.3605 H 1 LIG1 0.0252 25 H 0.0794 -1.7630 1.3396 H 1 LIG1 0.0532 26 H 1.5973 -0.9399 1.4900 H 1 LIG1 0.0532 27 H -1.7872 -1.1447 3.1800 H 1 LIG1 0.0842 28 H -1.4372 0.3727 5.4870 H 1 LIG1 0.0864 29 H 1.8614 -1.0770 -0.6472 H 1 LIG1 0.0640 30 H -1.9678 -2.8316 -2.9961 H 1 LIG1 0.0393 31 H -2.3140 -1.0666 -3.0688 H 1 LIG1 0.0393 32 H 1.4683 2.0557 -3.1664 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4163 -1.9690 1.1410 C.3 1 LIG1 -0.0358 2 C 0.2906 -0.6589 0.3274 C.3 1 LIG1 0.1351 3 C 0.8153 0.5549 1.1555 C.3 1 LIG1 0.0703 4 N 0.2972 0.6333 2.5125 N.ar 1 LIG1 -0.2495 5 C 0.8701 0.1692 3.6795 C.ar 1 LIG1 0.0455 6 C -0.0336 0.5215 4.6405 C.ar 1 LIG1 0.0693 7 N -1.0976 1.1828 4.0310 N.ar 1 LIG1 -0.1380 8 N -0.8845 1.2499 2.7547 N.ar 1 LIG1 -0.0657 9 C 1.0017 -0.8886 -1.0647 C.3 1 LIG1 0.1508 10 N -0.0825 -1.2566 -1.9782 N.am 1 LIG1 -0.2632 11 C -1.4363 -1.5288 -1.5400 C.3 1 LIG1 0.1536 12 C -1.9368 -1.0557 -2.9060 C.3 1 LIG1 0.0629 13 C -0.4470 -0.9731 -3.2765 C.2 1 LIG1 0.2212 14 O 0.1989 -0.6694 -4.2560 O.2 1 LIG1 -0.2754 15 S -1.5130 -0.4117 -0.1000 S.O2 1 LIG1 -0.0022 16 O -2.3700 -1.0198 0.9293 O.2 1 LIG1 -0.1719 17 O -1.7323 0.9730 -0.5463 O.2 1 LIG1 -0.1719 18 C 1.8353 0.2945 -1.5934 C.2 1 LIG1 0.3278 19 O 1.1971 1.4638 -1.8874 O.3 1 LIG1 -0.4793 20 O 3.0486 0.1806 -1.7461 O.2 1 LIG1 -0.2488 21 H -1.6202 -2.5733 -1.2833 H 1 LIG1 0.0750 22 H -0.1822 -1.9518 2.0518 H 1 LIG1 0.0252 23 H 0.0850 -2.8324 0.5638 H 1 LIG1 0.0252 24 H 1.4511 -2.1505 1.4324 H 1 LIG1 0.0252 25 H 1.9020 0.5026 1.2335 H 1 LIG1 0.0532 26 H 0.5902 1.4989 0.6586 H 1 LIG1 0.0532 27 H 1.8184 -0.3460 3.7208 H 1 LIG1 0.0842 28 H -0.0069 0.3591 5.7081 H 1 LIG1 0.0864 29 H 1.6791 -1.7410 -0.9982 H 1 LIG1 0.0640 30 H -2.5115 -1.8141 -3.4378 H 1 LIG1 0.0393 31 H -2.4684 -0.1044 -2.8755 H 1 LIG1 0.0393 32 H 1.7900 2.1209 -2.2176 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6490 1.9070 0.1920 C.3 1 LIG1 -0.0358 2 C -0.1965 0.4493 -0.0335 C.3 1 LIG1 0.1351 3 C 0.6908 -0.0952 1.1402 C.3 1 LIG1 0.0703 4 N 0.2487 0.2332 2.4909 N.ar 1 LIG1 -0.2495 5 C -0.3923 -0.5696 3.4133 C.ar 1 LIG1 0.0455 6 C -0.5101 0.2299 4.5134 C.ar 1 LIG1 0.0693 7 N 0.0770 1.4610 4.2330 N.ar 1 LIG1 -0.1380 8 N 0.5449 1.4446 3.0252 N.ar 1 LIG1 -0.0657 9 C 0.4920 0.3099 -1.4433 C.3 1 LIG1 0.1508 10 N 0.0551 -0.9714 -1.9755 N.am 1 LIG1 -0.2632 11 C -0.8339 -1.8631 -1.2588 C.3 1 LIG1 0.1536 12 C -1.4413 -2.2827 -2.5992 C.3 1 LIG1 0.0629 13 C -0.4032 -1.3356 -3.2190 C.2 1 LIG1 0.2212 14 O -0.1320 -0.9331 -4.3292 O.2 1 LIG1 -0.2754 15 S -1.7093 -0.6387 -0.2187 S.O2 1 LIG1 -0.0022 16 O -2.0722 -1.2769 1.0543 O.2 1 LIG1 -0.1719 17 O -2.7220 0.0634 -1.0229 O.2 1 LIG1 -0.1719 18 C 2.0105 0.5072 -1.5309 C.2 1 LIG1 0.3278 19 O 2.8209 -0.5381 -1.1963 O.3 1 LIG1 -0.4793 20 O 2.4792 1.5855 -1.8859 O.2 1 LIG1 -0.2488 21 H -0.3246 -2.6364 -0.6818 H 1 LIG1 0.0750 22 H -1.3006 1.9963 1.0614 H 1 LIG1 0.0252 23 H 0.2058 2.5678 0.3376 H 1 LIG1 0.0252 24 H -1.2129 2.2868 -0.6603 H 1 LIG1 0.0252 25 H 0.7976 -1.1778 1.0659 H 1 LIG1 0.0532 26 H 1.7023 0.3026 1.0718 H 1 LIG1 0.0532 27 H -0.6965 -1.5871 3.2170 H 1 LIG1 0.0842 28 H -0.9548 0.0218 5.4755 H 1 LIG1 0.0864 29 H 0.0543 1.0564 -2.1082 H 1 LIG1 0.0640 30 H -1.2984 -3.3402 -2.8215 H 1 LIG1 0.0393 31 H -2.4844 -1.9901 -2.7209 H 1 LIG1 0.0393 32 H 3.7358 -0.3211 -1.2888 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE TAZOBACTAM 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2966 -0.9881 0.9035 C.3 1 LIG1 -0.0358 2 C 0.2673 -0.0762 0.1866 C.3 1 LIG1 0.1351 3 C 0.0606 1.2630 0.9412 C.3 1 LIG1 0.0703 4 N -0.1780 1.1199 2.3683 N.ar 1 LIG1 -0.2495 5 C 0.7324 1.1931 3.4031 C.ar 1 LIG1 0.0455 6 C -0.0337 0.9959 4.5160 C.ar 1 LIG1 0.0693 7 N -1.3582 0.8213 4.1204 N.ar 1 LIG1 -0.1380 8 N -1.4332 0.9037 2.8295 N.ar 1 LIG1 -0.0657 9 C 0.6314 0.1986 -1.3153 C.3 1 LIG1 0.1508 10 N -0.0388 -0.8428 -2.0789 N.am 1 LIG1 -0.2632 11 C -0.8335 -1.8888 -1.4642 C.3 1 LIG1 0.1536 12 C -1.7577 -1.8574 -2.6835 C.3 1 LIG1 0.0629 13 C -0.7933 -0.7920 -3.2262 C.2 1 LIG1 0.2212 14 O -0.7350 -0.0725 -4.1994 O.2 1 LIG1 -0.2754 15 S -1.3378 -1.0246 0.0687 S.O2 1 LIG1 -0.0022 16 O -1.4386 -2.0052 1.1604 O.2 1 LIG1 -0.1719 17 O -2.4413 -0.0950 -0.2198 O.2 1 LIG1 -0.1719 18 C 2.1195 0.3396 -1.6597 C.2 1 LIG1 0.3278 19 O 2.8625 -0.7940 -1.8136 O.3 1 LIG1 -0.4793 20 O 2.6260 1.4518 -1.7830 O.2 1 LIG1 -0.2488 21 H -0.2888 -2.8156 -1.2784 H 1 LIG1 0.0750 22 H 0.9529 -1.2918 1.8923 H 1 LIG1 0.0252 23 H 1.4823 -1.9026 0.3401 H 1 LIG1 0.0252 24 H 2.2527 -0.4832 1.0432 H 1 LIG1 0.0252 25 H 0.9472 1.8867 0.8206 H 1 LIG1 0.0532 26 H -0.7630 1.8300 0.5048 H 1 LIG1 0.0532 27 H 1.7891 1.3666 3.2635 H 1 LIG1 0.0842 28 H 0.2530 0.9672 5.5571 H 1 LIG1 0.0864 29 H 0.1540 1.1333 -1.6150 H 1 LIG1 0.0640 30 H -1.7708 -2.7978 -3.2346 H 1 LIG1 0.0393 31 H -2.7685 -1.5148 -2.4613 H 1 LIG1 0.0393 32 H 3.7623 -0.6023 -2.0282 H 1 LIG1 0.2951 @BOND 1 1 22 1 2 1 23 1 3 1 24 1 4 1 2 1 5 2 3 1 6 2 9 1 7 2 15 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 ar 12 4 8 ar 13 5 6 ar 14 5 27 1 15 6 7 ar 16 6 28 1 17 7 8 ar 18 9 10 1 19 9 18 1 20 9 29 1 21 10 11 1 22 10 13 am 23 11 12 1 24 11 15 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 2 30 15 16 2 31 15 17 2 32 18 19 1 33 18 20 2 34 19 32 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1629 1.8863 0.1789 C.3 1 LIG1 0.0242 2 C 0.1288 0.2971 0.2440 C.3 1 LIG1 -0.0138 3 C 1.6982 2.1650 0.0781 C.3 1 LIG1 -0.0222 4 C 1.6476 -0.0544 0.1735 C.3 1 LIG1 -0.0339 5 C 2.1961 1.0044 -0.7783 C.3 1 LIG1 -0.0451 6 C 2.4149 0.3256 1.4582 C.3 1 LIG1 -0.0493 7 C 2.4333 1.8612 1.4012 C.3 1 LIG1 -0.0483 8 N -0.4961 2.3572 -1.0528 N.3 1 LIG1 -0.3130 9 C -0.5257 2.6087 1.3711 C.3 1 LIG1 -0.0460 10 C -0.5542 -0.2933 1.5057 C.3 1 LIG1 -0.0579 11 C -0.5934 -0.3880 -0.9513 C.3 1 LIG1 -0.0579 12 H 1.9646 3.1481 -0.3065 H 1 LIG1 0.0319 13 C -0.5294 3.7933 -1.3086 C.3 1 LIG1 -0.0153 14 H 1.8428 -1.0809 -0.1392 H 1 LIG1 0.0307 15 H 1.7659 0.9797 -1.7791 H 1 LIG1 0.0271 16 H 3.2831 0.9760 -0.8770 H 1 LIG1 0.0271 17 H 1.9836 -0.0665 2.3770 H 1 LIG1 0.0268 18 H 3.4351 -0.0579 1.4101 H 1 LIG1 0.0268 19 H 3.4630 2.2181 1.3511 H 1 LIG1 0.0269 20 H 1.9846 2.3265 2.2768 H 1 LIG1 0.0269 21 H -0.0769 1.8874 -1.8423 H 1 LIG1 0.1222 22 H -0.3104 3.6769 1.3766 H 1 LIG1 0.0248 23 H -1.6090 2.4878 1.3334 H 1 LIG1 0.0248 24 H -0.2018 2.2457 2.3437 H 1 LIG1 0.0248 25 H -0.4474 -1.3781 1.5348 H 1 LIG1 0.0236 26 H -0.1570 0.0822 2.4456 H 1 LIG1 0.0236 27 H -1.6229 -0.0761 1.5074 H 1 LIG1 0.0236 28 H -0.5351 -1.4742 -0.8735 H 1 LIG1 0.0236 29 H -1.6524 -0.1279 -0.9772 H 1 LIG1 0.0236 30 H -0.1687 -0.1276 -1.9201 H 1 LIG1 0.0236 31 H -1.0203 3.9693 -2.2657 H 1 LIG1 0.0388 32 H -1.1032 4.3306 -0.5545 H 1 LIG1 0.0388 33 H 0.4664 4.2287 -1.3715 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1779 1.7461 -0.3159 C.3 1 LIG1 0.0242 2 C 0.1195 0.2573 0.2371 C.3 1 LIG1 -0.0138 3 C 1.7118 2.0336 -0.2906 C.3 1 LIG1 -0.0222 4 C 1.6334 -0.0650 0.4406 C.3 1 LIG1 -0.0339 5 C 2.3012 0.6892 -0.7066 C.3 1 LIG1 -0.0451 6 C 2.2496 0.6827 1.6394 C.3 1 LIG1 -0.0493 7 C 2.2720 2.1377 1.1490 C.3 1 LIG1 -0.0483 8 N -0.5674 2.6728 0.5509 N.3 1 LIG1 -0.3130 9 C -0.3901 1.9155 -1.7537 C.3 1 LIG1 -0.0460 10 C -0.7042 0.0715 1.5411 C.3 1 LIG1 -0.0579 11 C -0.4700 -0.7732 -0.7618 C.3 1 LIG1 -0.0579 12 H 2.0142 2.8671 -0.9257 H 1 LIG1 0.0319 13 C -0.4421 4.0950 0.2534 C.3 1 LIG1 -0.0153 14 H 1.8527 -1.1333 0.4611 H 1 LIG1 0.0307 15 H 1.9990 0.3569 -1.6987 H 1 LIG1 0.0271 16 H 3.3919 0.6653 -0.6624 H 1 LIG1 0.0271 17 H 1.7133 0.5519 2.5774 H 1 LIG1 0.0268 18 H 3.2686 0.3342 1.8142 H 1 LIG1 0.0268 19 H 3.2963 2.5123 1.1333 H 1 LIG1 0.0269 20 H 1.7008 2.8019 1.7969 H 1 LIG1 0.0269 21 H -1.5423 2.4098 0.5711 H 1 LIG1 0.1222 22 H -0.2103 2.9143 -2.1499 H 1 LIG1 0.0248 23 H 0.0697 1.2416 -2.4741 H 1 LIG1 0.0248 24 H -1.4664 1.7423 -1.7826 H 1 LIG1 0.0248 25 H -0.5748 -0.9323 1.9470 H 1 LIG1 0.0236 26 H -0.4341 0.7719 2.3305 H 1 LIG1 0.0236 27 H -1.7697 0.2086 1.3533 H 1 LIG1 0.0236 28 H -0.4618 -1.7765 -0.3342 H 1 LIG1 0.0236 29 H -1.5070 -0.5440 -1.0086 H 1 LIG1 0.0236 30 H 0.0874 -0.8391 -1.6947 H 1 LIG1 0.0236 31 H -0.9270 4.6694 1.0427 H 1 LIG1 0.0388 32 H 0.5994 4.4122 0.2087 H 1 LIG1 0.0388 33 H -0.9310 4.3579 -0.6839 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0752 1.8687 0.3016 C.3 1 LIG1 0.0242 2 C 0.1099 0.2802 0.3470 C.3 1 LIG1 -0.0138 3 C 1.5603 2.2261 0.6232 C.3 1 LIG1 -0.0222 4 C 1.5976 0.0054 0.7317 C.3 1 LIG1 -0.0339 5 C 1.9311 1.1703 1.6604 C.3 1 LIG1 -0.0451 6 C 2.5790 0.2990 -0.4202 C.3 1 LIG1 -0.0493 7 C 2.5291 1.8307 -0.5183 C.3 1 LIG1 -0.0483 8 N -0.3288 2.3584 -1.0259 N.3 1 LIG1 -0.3130 9 C -0.8842 2.5170 1.3399 C.3 1 LIG1 -0.0460 10 C -0.8005 -0.3477 1.4352 C.3 1 LIG1 -0.0579 11 C -0.2987 -0.4259 -0.9753 C.3 1 LIG1 -0.0579 12 H 1.7018 3.2525 0.9638 H 1 LIG1 0.0319 13 C -0.2224 3.7957 -1.2506 C.3 1 LIG1 -0.0153 14 H 1.7591 -0.9788 1.1732 H 1 LIG1 0.0307 15 H 2.9830 1.2034 1.9515 H 1 LIG1 0.0271 16 H 1.3312 1.2069 2.5686 H 1 LIG1 0.0271 17 H 3.5847 -0.0225 -0.1455 H 1 LIG1 0.0268 18 H 2.3403 -0.2022 -1.3564 H 1 LIG1 0.0268 19 H 2.2164 2.1740 -1.5037 H 1 LIG1 0.0269 20 H 3.5201 2.2491 -0.3373 H 1 LIG1 0.0269 21 H 0.2225 1.8760 -1.7210 H 1 LIG1 0.1222 22 H -0.7747 3.6000 1.3799 H 1 LIG1 0.0248 23 H -1.9278 2.3029 1.1068 H 1 LIG1 0.0248 24 H -0.6994 2.1801 2.3580 H 1 LIG1 0.0248 25 H -0.7182 -1.4352 1.4305 H 1 LIG1 0.0236 26 H -0.5482 -0.0314 2.4460 H 1 LIG1 0.0236 27 H -1.8508 -0.1101 1.2640 H 1 LIG1 0.0236 28 H -0.1148 -1.4993 -0.9196 H 1 LIG1 0.0236 29 H -1.3622 -0.2908 -1.1760 H 1 LIG1 0.0236 30 H 0.2327 -0.0574 -1.8514 H 1 LIG1 0.0236 31 H -0.4647 4.0127 -2.2909 H 1 LIG1 0.0388 32 H -0.9224 4.3589 -0.6351 H 1 LIG1 0.0388 33 H 0.7863 4.1635 -1.0641 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE MECAMYLAMINE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2888 1.7834 -0.2909 C.3 1 LIG1 0.0242 2 C 0.1176 0.3098 0.2832 C.3 1 LIG1 -0.0138 3 C 1.6310 2.2294 0.3756 C.3 1 LIG1 -0.0222 4 C 1.3910 0.1695 1.1744 C.3 1 LIG1 -0.0339 5 C 1.5565 1.5724 1.7507 C.3 1 LIG1 -0.0451 6 C 2.6944 0.0684 0.3530 C.3 1 LIG1 -0.0493 7 C 2.8499 1.4882 -0.2144 C.3 1 LIG1 -0.0483 8 N -0.8006 2.6489 0.1960 N.3 1 LIG1 -0.3130 9 C 0.2962 1.8861 -1.8425 C.3 1 LIG1 -0.0460 10 C -1.1382 0.1018 1.1770 C.3 1 LIG1 -0.0579 11 C 0.0250 -0.8065 -0.7902 C.3 1 LIG1 -0.0579 12 H 1.7960 3.3050 0.4073 H 1 LIG1 0.0319 13 C -0.8074 4.0454 -0.2259 C.3 1 LIG1 -0.0153 14 H 1.3113 -0.6162 1.9267 H 1 LIG1 0.0307 15 H 2.4687 1.6946 2.3380 H 1 LIG1 0.0271 16 H 0.7167 1.9152 2.3548 H 1 LIG1 0.0271 17 H 3.5333 -0.1595 1.0122 H 1 LIG1 0.0268 18 H 2.6889 -0.7038 -0.4135 H 1 LIG1 0.0268 19 H 2.9014 1.5109 -1.3013 H 1 LIG1 0.0269 20 H 3.7757 1.9344 0.1516 H 1 LIG1 0.0269 21 H -1.6886 2.2254 -0.0324 H 1 LIG1 0.1222 22 H 0.5934 2.8786 -2.1810 H 1 LIG1 0.0248 23 H 0.9917 1.1992 -2.3190 H 1 LIG1 0.0248 24 H -0.6899 1.6751 -2.2581 H 1 LIG1 0.0248 25 H -1.1619 -0.9074 1.5896 H 1 LIG1 0.0236 26 H -1.1792 0.7815 2.0276 H 1 LIG1 0.0236 27 H -2.0591 0.2333 0.6076 H 1 LIG1 0.0236 28 H 0.0189 -1.7932 -0.3259 H 1 LIG1 0.0236 29 H -0.8963 -0.7179 -1.3667 H 1 LIG1 0.0236 30 H 0.8434 -0.8063 -1.5062 H 1 LIG1 0.0236 31 H -1.6022 4.5716 0.3027 H 1 LIG1 0.0388 32 H 0.1264 4.5570 0.0001 H 1 LIG1 0.0388 33 H -1.0124 4.1428 -1.2917 H 1 LIG1 0.0388 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 10 1 7 2 11 1 8 3 5 1 9 3 7 1 10 3 12 1 11 4 5 1 12 4 6 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 7 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 13 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3976 1.2243 0.0189 N.4 1 LIG1 0.2473 2 C 1.8052 1.4118 0.5186 C.3 1 LIG1 -0.0152 3 C 0.5373 -0.1713 -0.5242 C.3 1 LIG1 -0.0152 4 C 5.0069 -0.4528 -1.7098 C.2 1 LIG1 0.3171 5 C 5.8330 -1.6239 -1.1558 C.3 1 LIG1 0.1044 6 C 2.7732 0.4694 -1.7081 C.3 1 LIG1 0.1133 7 C 2.8074 1.6213 -0.6572 C.3 1 LIG1 0.0278 8 C 1.3788 -0.2035 -1.8369 C.3 1 LIG1 0.0278 9 O 3.7078 -0.5470 -1.3637 O.3 1 LIG1 -0.4605 10 O 5.5084 0.4591 -2.3693 O.2 1 LIG1 -0.2501 11 C 2.1923 0.0885 1.2267 C.3 1 LIG1 -0.0044 12 C 1.2796 -0.9589 0.5734 C.3 1 LIG1 -0.0044 13 C -0.6870 1.3804 1.0919 C.3 1 LIG1 -0.0246 14 C 5.7152 -1.6822 0.3647 C.ar 1 LIG1 -0.0315 15 H 5.3656 -2.5229 -1.5592 H 1 LIG1 0.0485 16 C 0.0265 2.2307 -1.0370 C.3 1 LIG1 -0.0405 17 C 7.2998 -1.6092 -1.6401 C.3 1 LIG1 0.0612 18 O 7.8958 -2.8703 -1.4156 O.3 1 LIG1 -0.3939 19 C 6.2420 -0.6518 1.1766 C.ar 1 LIG1 -0.0577 20 C 5.0477 -2.7681 0.9709 C.ar 1 LIG1 -0.0577 21 C -1.9948 0.6095 0.7951 C.3 1 LIG1 -0.0218 22 C -0.3096 1.1691 2.5771 C.3 1 LIG1 -0.0218 23 C 4.9045 -2.8227 2.3708 C.ar 1 LIG1 -0.0615 24 C 6.0989 -0.7075 2.5765 C.ar 1 LIG1 -0.0615 25 C 5.4294 -1.7924 3.1739 C.ar 1 LIG1 -0.0617 26 H 1.8823 2.2694 1.1873 H 1 LIG1 0.0853 27 H -0.4185 -0.6370 -0.7573 H 1 LIG1 0.0853 28 H 3.0497 0.8656 -2.6865 H 1 LIG1 0.0738 29 H 2.6261 2.5770 -1.1474 H 1 LIG1 0.0356 30 H 3.8169 1.7316 -0.2587 H 1 LIG1 0.0356 31 H 1.5010 -1.2364 -2.1669 H 1 LIG1 0.0356 32 H 0.8206 0.2557 -2.6519 H 1 LIG1 0.0356 33 H 3.2468 -0.1554 1.1046 H 1 LIG1 0.0322 34 H 2.0465 0.1246 2.3039 H 1 LIG1 0.0322 35 H 0.5744 -1.3613 1.2997 H 1 LIG1 0.0322 36 H 1.8390 -1.8086 0.1800 H 1 LIG1 0.0322 37 H -0.9737 2.4335 1.0932 H 1 LIG1 0.0846 38 H -0.9888 2.0693 -1.3978 H 1 LIG1 0.0778 39 H 0.0716 3.2437 -0.6341 H 1 LIG1 0.0778 40 H 0.6455 2.2545 -1.9293 H 1 LIG1 0.0778 41 H 7.3518 -1.4154 -2.7124 H 1 LIG1 0.0568 42 H 7.8828 -0.8316 -1.1459 H 1 LIG1 0.0568 43 H 8.7908 -2.8400 -1.7182 H 1 LIG1 0.2094 44 H 6.7498 0.1897 0.7286 H 1 LIG1 0.0621 45 H 4.6372 -3.5610 0.3630 H 1 LIG1 0.0621 46 H -2.3569 0.7670 -0.2201 H 1 LIG1 0.0284 47 H -2.7913 0.9338 1.4656 H 1 LIG1 0.0284 48 H -1.8763 -0.4635 0.9487 H 1 LIG1 0.0284 49 H -0.1146 0.1264 2.8196 H 1 LIG1 0.0284 50 H -1.1416 1.4687 3.2153 H 1 LIG1 0.0284 51 H 0.5361 1.7769 2.8959 H 1 LIG1 0.0284 52 H 4.3908 -3.6553 2.8285 H 1 LIG1 0.0618 53 H 6.5012 0.0837 3.1919 H 1 LIG1 0.0618 54 H 5.3192 -1.8346 4.2475 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1824 1.1099 0.1261 N.4 1 LIG1 0.2473 2 C 1.3201 2.0843 0.0129 C.3 1 LIG1 -0.0152 3 C 0.2085 0.5582 -1.2784 C.3 1 LIG1 -0.0152 4 C 5.1164 -0.2426 -1.2540 C.2 1 LIG1 0.3171 5 C 6.0300 -1.4151 -0.8646 C.3 1 LIG1 0.1044 6 C 2.8040 0.4362 -1.2801 C.3 1 LIG1 0.1133 7 C 2.6951 1.3779 -0.0491 C.3 1 LIG1 0.0278 8 C 1.4748 -0.2827 -1.6286 C.3 1 LIG1 0.0278 9 O 3.8147 -0.5407 -1.0783 O.3 1 LIG1 -0.4605 10 O 5.5566 0.8365 -1.6541 O.2 1 LIG1 -0.2501 11 C 1.1011 2.8207 -1.3365 C.3 1 LIG1 -0.0044 12 C 0.2934 1.8159 -2.1818 C.3 1 LIG1 -0.0044 13 C 0.2727 0.1454 1.3281 C.3 1 LIG1 -0.0246 14 C 5.7894 -1.8166 0.5884 C.ar 1 LIG1 -0.0315 15 H 5.7163 -2.2475 -1.4956 H 1 LIG1 0.0485 16 C -1.0758 1.9185 0.3249 C.3 1 LIG1 -0.0405 17 C 7.5205 -1.1426 -1.1651 C.3 1 LIG1 0.0612 18 O 8.2477 -2.3537 -1.1440 O.3 1 LIG1 -0.3939 19 C 6.0770 -0.9258 1.6477 C.ar 1 LIG1 -0.0577 20 C 5.2545 -3.0895 0.8807 C.ar 1 LIG1 -0.0577 21 C -1.0937 -0.3160 1.9167 C.3 1 LIG1 -0.0218 22 C 1.0916 -1.1667 1.2269 C.3 1 LIG1 -0.0218 23 C 5.0070 -3.4676 2.2146 C.ar 1 LIG1 -0.0615 24 C 5.8293 -1.3045 2.9813 C.ar 1 LIG1 -0.0615 25 C 5.2938 -2.5752 3.2652 C.ar 1 LIG1 -0.0617 26 H 1.3181 2.7886 0.8466 H 1 LIG1 0.0853 27 H -0.6901 -0.0224 -1.4914 H 1 LIG1 0.0853 28 H 3.0680 1.0437 -2.1473 H 1 LIG1 0.0738 29 H 3.4816 2.1303 -0.1188 H 1 LIG1 0.0356 30 H 2.9073 0.8685 0.8879 H 1 LIG1 0.0356 31 H 1.4346 -1.2845 -1.2185 H 1 LIG1 0.0356 32 H 1.4792 -0.4889 -2.6996 H 1 LIG1 0.0356 33 H 0.5443 3.7485 -1.2017 H 1 LIG1 0.0322 34 H 2.0384 3.1028 -1.8182 H 1 LIG1 0.0322 35 H 0.7629 1.6249 -3.1478 H 1 LIG1 0.0322 36 H -0.6995 2.2076 -2.4053 H 1 LIG1 0.0322 37 H 0.7418 0.7284 2.1224 H 1 LIG1 0.0846 38 H -1.9719 1.3154 0.1753 H 1 LIG1 0.0778 39 H -1.1040 2.3484 1.3273 H 1 LIG1 0.0778 40 H -1.2151 2.7726 -0.3324 H 1 LIG1 0.0778 41 H 7.6434 -0.7113 -2.1596 H 1 LIG1 0.0568 42 H 7.9545 -0.4385 -0.4546 H 1 LIG1 0.0568 43 H 9.1552 -2.1648 -1.3287 H 1 LIG1 0.2094 44 H 6.4829 0.0537 1.4410 H 1 LIG1 0.0621 45 H 5.0286 -3.7803 0.0815 H 1 LIG1 0.0621 46 H -0.9553 -1.0385 2.7220 H 1 LIG1 0.0284 47 H -1.6727 0.4892 2.3678 H 1 LIG1 0.0284 48 H -1.7096 -0.8038 1.1601 H 1 LIG1 0.0284 49 H 0.5817 -1.9100 0.6141 H 1 LIG1 0.0284 50 H 1.1848 -1.6198 2.2146 H 1 LIG1 0.0284 51 H 2.1149 -1.0674 0.8849 H 1 LIG1 0.0284 52 H 4.5967 -4.4429 2.4317 H 1 LIG1 0.0618 53 H 6.0496 -0.6194 3.7867 H 1 LIG1 0.0618 54 H 5.1040 -2.8657 4.2880 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4180 1.2351 0.2017 N.4 1 LIG1 0.2473 2 C 0.7568 0.3114 1.3413 C.3 1 LIG1 -0.0152 3 C 1.6534 1.0262 -0.6299 C.3 1 LIG1 -0.0152 4 C 5.3768 0.3143 1.4734 C.2 1 LIG1 0.3171 5 C 6.1002 -1.0403 1.4291 C.3 1 LIG1 0.1044 6 C 3.1639 1.2872 1.4873 C.3 1 LIG1 0.1133 7 C 1.8647 0.9156 2.2580 C.3 1 LIG1 0.0278 8 C 2.9054 1.7017 0.0080 C.3 1 LIG1 0.0278 9 O 4.0386 0.1656 1.5264 O.3 1 LIG1 -0.4605 10 O 5.9781 1.3892 1.4378 O.2 1 LIG1 -0.2501 11 C 1.3340 -0.9756 0.6966 C.3 1 LIG1 -0.0044 12 C 1.8656 -0.4995 -0.6627 C.3 1 LIG1 -0.0044 13 C -0.8942 0.9046 -0.5203 C.3 1 LIG1 -0.0246 14 C 5.6260 -1.8534 0.2275 C.ar 1 LIG1 -0.0315 15 H 5.7840 -1.5660 2.3308 H 1 LIG1 0.0485 16 C 0.2480 2.6614 0.6515 C.3 1 LIG1 -0.0405 17 C 7.6378 -0.9051 1.4886 C.3 1 LIG1 0.0612 18 O 8.2205 -2.1502 1.8145 O.3 1 LIG1 -0.3939 19 C 5.8970 -1.4280 -1.0931 C.ar 1 LIG1 -0.0577 20 C 4.8837 -3.0357 0.4351 C.ar 1 LIG1 -0.0577 21 C -0.9504 1.3788 -1.9917 C.3 1 LIG1 -0.0218 22 C -1.4540 -0.5350 -0.4390 C.3 1 LIG1 -0.0218 23 C 4.4147 -3.7828 -0.6627 C.ar 1 LIG1 -0.0615 24 C 5.4285 -2.1761 -2.1904 C.ar 1 LIG1 -0.0615 25 C 4.6865 -3.3532 -1.9756 C.ar 1 LIG1 -0.0617 26 H -0.1165 0.1008 1.9590 H 1 LIG1 0.0853 27 H 1.5640 1.4277 -1.6376 H 1 LIG1 0.0853 28 H 3.6460 2.1117 2.0149 H 1 LIG1 0.0738 29 H 1.4855 1.7857 2.7927 H 1 LIG1 0.0356 30 H 2.1040 0.2124 3.0572 H 1 LIG1 0.0356 31 H 3.7833 1.4806 -0.6005 H 1 LIG1 0.0356 32 H 2.8219 2.7856 -0.0603 H 1 LIG1 0.0356 33 H 2.1144 -1.4349 1.3030 H 1 LIG1 0.0322 34 H 0.5896 -1.7595 0.5766 H 1 LIG1 0.0322 35 H 1.2986 -0.9487 -1.4772 H 1 LIG1 0.0322 36 H 2.9081 -0.7768 -0.8210 H 1 LIG1 0.0322 37 H -1.6791 1.4672 -0.0116 H 1 LIG1 0.0846 38 H 0.0186 3.3165 -0.1882 H 1 LIG1 0.0778 39 H -0.5754 2.7437 1.3627 H 1 LIG1 0.0778 40 H 1.0970 3.1222 1.1482 H 1 LIG1 0.0778 41 H 8.0500 -0.5390 0.5478 H 1 LIG1 0.0568 42 H 7.9348 -0.1982 2.2646 H 1 LIG1 0.0568 43 H 9.1594 -2.0457 1.8458 H 1 LIG1 0.2094 44 H 6.4578 -0.5219 -1.2698 H 1 LIG1 0.0621 45 H 4.6660 -3.3711 1.4386 H 1 LIG1 0.0621 46 H -1.9695 1.3179 -2.3752 H 1 LIG1 0.0284 47 H -0.6313 2.4130 -2.1149 H 1 LIG1 0.0284 48 H -0.3355 0.7560 -2.6418 H 1 LIG1 0.0284 49 H -1.5587 -0.8980 0.5825 H 1 LIG1 0.0284 50 H -0.8699 -1.2489 -1.0164 H 1 LIG1 0.0284 51 H -2.4580 -0.5648 -0.8639 H 1 LIG1 0.0284 52 H 3.8455 -4.6857 -0.4971 H 1 LIG1 0.0618 53 H 5.6367 -1.8455 -3.1973 H 1 LIG1 0.0618 54 H 4.3266 -3.9265 -2.8172 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2105 1.1367 0.2268 N.4 1 LIG1 0.2473 2 C 0.7749 1.8134 1.4439 C.3 1 LIG1 -0.0152 3 C 1.2001 1.6371 -0.7964 C.3 1 LIG1 -0.0152 4 C 5.4419 0.3887 0.6308 C.2 1 LIG1 0.3171 5 C 6.2806 -0.8672 0.9145 C.3 1 LIG1 0.1044 6 C 3.2001 1.2523 0.8232 C.3 1 LIG1 0.1133 7 C 2.1015 1.1695 1.9131 C.3 1 LIG1 0.0278 8 C 2.6512 1.0938 -0.6231 C.3 1 LIG1 0.0278 9 O 4.1847 0.2669 1.0977 O.3 1 LIG1 -0.4605 10 O 5.8887 1.3615 0.0206 O.2 1 LIG1 -0.2501 11 C 1.0806 3.2704 1.0026 C.3 1 LIG1 -0.0044 12 C 1.3016 3.1595 -0.5189 C.3 1 LIG1 -0.0044 13 C -0.0269 -0.3812 0.3804 C.3 1 LIG1 -0.0246 14 C 5.6083 -2.0989 0.3130 C.ar 1 LIG1 -0.0315 15 H 6.2739 -0.9806 1.9992 H 1 LIG1 0.0485 16 C -1.1406 1.7541 -0.0375 C.3 1 LIG1 -0.0405 17 C 7.7533 -0.7208 0.4723 C.3 1 LIG1 0.0612 18 O 8.5423 -1.7242 1.0778 O.3 1 LIG1 -0.3939 19 C 5.4319 -2.2235 -1.0842 C.ar 1 LIG1 -0.0577 20 C 5.1341 -3.1202 1.1639 C.ar 1 LIG1 -0.0577 21 C -1.2170 -0.9575 -0.4431 C.3 1 LIG1 -0.0218 22 C 1.1220 -1.3888 0.1201 C.3 1 LIG1 -0.0218 23 C 4.4881 -4.2505 0.6266 C.ar 1 LIG1 -0.0615 24 C 4.7854 -3.3537 -1.6207 C.ar 1 LIG1 -0.0615 25 C 4.3127 -4.3672 -0.7654 C.ar 1 LIG1 -0.0617 26 H 0.0597 1.7976 2.2681 H 1 LIG1 0.0853 27 H 0.8520 1.4419 -1.8116 H 1 LIG1 0.0853 28 H 3.6557 2.2405 0.9032 H 1 LIG1 0.0738 29 H 2.4612 1.6870 2.8032 H 1 LIG1 0.0356 30 H 1.9296 0.1517 2.2556 H 1 LIG1 0.0356 31 H 2.7654 0.0818 -0.9924 H 1 LIG1 0.0356 32 H 3.3145 1.6415 -1.2938 H 1 LIG1 0.0356 33 H 0.2490 3.9398 1.2249 H 1 LIG1 0.0322 34 H 1.9473 3.6914 1.5141 H 1 LIG1 0.0322 35 H 2.2543 3.5937 -0.8253 H 1 LIG1 0.0322 36 H 0.5342 3.7109 -1.0632 H 1 LIG1 0.0322 37 H -0.3128 -0.5179 1.4246 H 1 LIG1 0.0846 38 H -1.5152 1.4983 -1.0291 H 1 LIG1 0.0778 39 H -1.8667 1.4276 0.7086 H 1 LIG1 0.0778 40 H -1.1959 2.8388 -0.0021 H 1 LIG1 0.0778 41 H 7.8570 -0.7729 -0.6119 H 1 LIG1 0.0568 42 H 8.1594 0.2413 0.7875 H 1 LIG1 0.0568 43 H 9.4375 -1.6175 0.7937 H 1 LIG1 0.2094 44 H 5.7850 -1.4488 -1.7491 H 1 LIG1 0.0621 45 H 5.2604 -3.0381 2.2335 H 1 LIG1 0.0621 46 H -1.2904 -2.0399 -0.3305 H 1 LIG1 0.0284 47 H -2.1911 -0.5832 -0.1298 H 1 LIG1 0.0284 48 H -1.0968 -0.7608 -1.5093 H 1 LIG1 0.0284 49 H 2.0449 -1.2090 0.6585 H 1 LIG1 0.0284 50 H 1.3415 -1.4809 -0.9437 H 1 LIG1 0.0284 51 H 0.8184 -2.3862 0.4402 H 1 LIG1 0.0284 52 H 4.1263 -5.0280 1.2832 H 1 LIG1 0.0618 53 H 4.6513 -3.4425 -2.6887 H 1 LIG1 0.0618 54 H 3.8169 -5.2341 -1.1769 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1327 0.9325 -0.6014 N.4 1 LIG1 0.2473 2 C 1.1630 2.0293 -0.6698 C.3 1 LIG1 -0.0152 3 C 0.4757 0.3796 0.7555 C.3 1 LIG1 -0.0152 4 C 5.3464 0.0094 -0.0897 C.2 1 LIG1 0.3171 5 C 6.3213 -1.0762 -0.5722 C.3 1 LIG1 0.1044 6 C 3.0054 0.4757 0.2260 C.3 1 LIG1 0.1133 7 C 2.5920 1.4570 -0.9043 C.3 1 LIG1 0.0278 8 C 1.8305 -0.3914 0.7444 C.3 1 LIG1 0.0278 9 O 4.0593 -0.3756 -0.2028 O.3 1 LIG1 -0.4605 10 O 5.7325 1.0958 0.3457 O.2 1 LIG1 -0.2501 11 C 1.1703 2.7007 0.7293 C.3 1 LIG1 -0.0044 12 C 0.6198 1.6143 1.6658 C.3 1 LIG1 -0.0044 13 C -1.3166 1.4143 -0.7398 C.3 1 LIG1 -0.0246 14 C 6.1918 -2.3377 0.2764 C.ar 1 LIG1 -0.0315 15 H 5.9983 -1.3233 -1.5843 H 1 LIG1 0.0485 16 C 0.2983 -0.0792 -1.7031 C.3 1 LIG1 -0.0405 17 C 7.7797 -0.5748 -0.6632 C.3 1 LIG1 0.0612 18 O 8.5451 -1.4542 -1.4613 O.3 1 LIG1 -0.3939 19 C 6.5068 -2.3242 1.6544 C.ar 1 LIG1 -0.0577 20 C 5.7496 -3.5377 -0.3207 C.ar 1 LIG1 -0.0577 21 C -2.3624 0.4933 -0.0683 C.3 1 LIG1 -0.0218 22 C -1.6533 2.8852 -0.3978 C.3 1 LIG1 -0.0218 23 C 5.6216 -4.7100 0.4494 C.ar 1 LIG1 -0.0615 24 C 6.3784 -3.4967 2.4239 C.ar 1 LIG1 -0.0615 25 C 5.9355 -4.6899 1.8217 C.ar 1 LIG1 -0.0617 26 H 0.9441 2.7391 -1.4677 H 1 LIG1 0.0853 27 H -0.2746 -0.3083 1.1410 H 1 LIG1 0.0853 28 H 3.3483 1.0664 1.0768 H 1 LIG1 0.0738 29 H 2.6777 0.9922 -1.8859 H 1 LIG1 0.0356 30 H 3.3117 2.2759 -0.9379 H 1 LIG1 0.0356 31 H 2.0672 -0.7287 1.7543 H 1 LIG1 0.0356 32 H 1.7438 -1.3163 0.1750 H 1 LIG1 0.0356 33 H 2.1685 3.0212 1.0307 H 1 LIG1 0.0322 34 H 0.5639 3.6033 0.7687 H 1 LIG1 0.0322 35 H -0.3480 1.9067 2.0713 H 1 LIG1 0.0322 36 H 1.2739 1.4345 2.5200 H 1 LIG1 0.0322 37 H -1.5543 1.3831 -1.8046 H 1 LIG1 0.0846 38 H -0.4490 -0.8687 -1.6306 H 1 LIG1 0.0778 39 H 0.1785 0.3937 -2.6792 H 1 LIG1 0.0778 40 H 1.2528 -0.5950 -1.7541 H 1 LIG1 0.0778 41 H 7.8237 0.4078 -1.1350 H 1 LIG1 0.0568 42 H 8.2363 -0.4777 0.3223 H 1 LIG1 0.0568 43 H 9.4332 -1.1328 -1.4988 H 1 LIG1 0.2094 44 H 6.8459 -1.4139 2.1270 H 1 LIG1 0.0621 45 H 5.5073 -3.5636 -1.3730 H 1 LIG1 0.0621 46 H -3.3703 0.7633 -0.3851 H 1 LIG1 0.0284 47 H -2.2254 -0.5569 -0.3230 H 1 LIG1 0.0284 48 H -2.3430 0.5826 1.0181 H 1 LIG1 0.0284 49 H -1.6058 3.0938 0.6691 H 1 LIG1 0.0284 50 H -2.6787 3.1074 -0.6953 H 1 LIG1 0.0284 51 H -1.0327 3.6036 -0.9315 H 1 LIG1 0.0284 52 H 5.2831 -5.6253 -0.0134 H 1 LIG1 0.0618 53 H 6.6198 -3.4806 3.4765 H 1 LIG1 0.0618 54 H 5.8376 -5.5892 2.4119 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0773 0.6752 -0.5056 N.4 1 LIG1 0.2473 2 C 1.2267 1.0614 -1.3920 C.3 1 LIG1 -0.0152 3 C 0.7326 -0.4646 0.2334 C.3 1 LIG1 -0.0152 4 C 5.2981 0.5151 0.2588 C.2 1 LIG1 0.3171 5 C 6.2886 -0.5130 -0.3105 C.3 1 LIG1 0.1044 6 C 2.9314 0.9166 0.5560 C.3 1 LIG1 0.1133 7 C 2.3628 1.7721 -0.6123 C.3 1 LIG1 0.0278 8 C 1.8904 -0.0466 1.1923 C.3 1 LIG1 0.0278 9 O 4.0192 0.1295 0.0835 O.3 1 LIG1 -0.4605 10 O 5.6659 1.5599 0.7982 O.2 1 LIG1 -0.2501 11 C 1.7784 -0.2745 -1.9563 C.3 1 LIG1 -0.0044 12 C 1.3994 -1.3127 -0.8817 C.3 1 LIG1 -0.0044 13 C -0.5504 1.8424 0.2858 C.3 1 LIG1 -0.0246 14 C 6.0632 -1.8848 0.3191 C.ar 1 LIG1 -0.0315 15 H 6.0408 -0.5917 -1.3697 H 1 LIG1 0.0485 16 C -1.0141 0.1337 -1.3960 C.3 1 LIG1 -0.0405 17 C 7.7597 -0.0504 -0.2164 C.3 1 LIG1 0.0612 18 O 8.5679 -0.8311 -1.0727 O.3 1 LIG1 -0.3939 19 C 6.3063 -2.1050 1.6940 C.ar 1 LIG1 -0.0577 20 C 5.5916 -2.9488 -0.4796 C.ar 1 LIG1 -0.0577 21 C -2.0710 1.7000 0.5928 C.3 1 LIG1 -0.0218 22 C 0.0570 2.2955 1.6373 C.3 1 LIG1 -0.0218 23 C 5.3654 -4.2177 0.0878 C.ar 1 LIG1 -0.0615 24 C 6.0803 -3.3743 2.2607 C.ar 1 LIG1 -0.0615 25 C 5.6098 -4.4309 1.4579 C.ar 1 LIG1 -0.0617 26 H 0.8928 1.7124 -2.2018 H 1 LIG1 0.0853 27 H -0.0040 -1.0511 0.7845 H 1 LIG1 0.0853 28 H 3.2928 1.5828 1.3406 H 1 LIG1 0.0738 29 H 3.1703 2.0276 -1.2999 H 1 LIG1 0.0356 30 H 2.0185 2.7412 -0.2586 H 1 LIG1 0.0356 31 H 1.5209 0.3509 2.1297 H 1 LIG1 0.0356 32 H 2.4056 -0.9446 1.5376 H 1 LIG1 0.0356 33 H 1.3193 -0.5244 -2.9131 H 1 LIG1 0.0322 34 H 2.8510 -0.2429 -2.1484 H 1 LIG1 0.0322 35 H 2.2651 -1.8797 -0.5363 H 1 LIG1 0.0322 36 H 0.7035 -2.0490 -1.2848 H 1 LIG1 0.0322 37 H -0.4750 2.7050 -0.3783 H 1 LIG1 0.0846 38 H -1.7826 -0.3858 -0.8229 H 1 LIG1 0.0778 39 H -1.4827 0.9382 -1.9649 H 1 LIG1 0.0778 40 H -0.7161 -0.5873 -2.1522 H 1 LIG1 0.0778 41 H 7.8622 0.9872 -0.5369 H 1 LIG1 0.0568 42 H 8.1385 -0.1090 0.8044 H 1 LIG1 0.0568 43 H 9.4624 -0.5350 -0.9974 H 1 LIG1 0.2094 44 H 6.6627 -1.3002 2.3203 H 1 LIG1 0.0621 45 H 5.3997 -2.7947 -1.5314 H 1 LIG1 0.0621 46 H -2.4323 2.5293 1.2022 H 1 LIG1 0.0284 47 H -2.7023 1.7173 -0.2952 H 1 LIG1 0.0284 48 H -2.2817 0.7863 1.1500 H 1 LIG1 0.0284 49 H 1.1199 2.5065 1.6371 H 1 LIG1 0.0284 50 H -0.1665 1.5861 2.4342 H 1 LIG1 0.0284 51 H -0.4014 3.2346 1.9496 H 1 LIG1 0.0284 52 H 5.0045 -5.0279 -0.5286 H 1 LIG1 0.0618 53 H 6.2672 -3.5370 3.3119 H 1 LIG1 0.0618 54 H 5.4366 -5.4043 1.8928 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4521 1.5177 -0.2786 N.4 1 LIG1 0.2473 2 C 1.3433 2.4476 0.5044 C.3 1 LIG1 -0.0152 3 C 0.5076 0.3212 0.6340 C.3 1 LIG1 -0.0152 4 C 4.8816 -0.2378 -0.4494 C.2 1 LIG1 0.3171 5 C 6.2897 -0.8438 -0.3438 C.3 1 LIG1 0.1044 6 C 3.0546 0.5876 0.9576 C.3 1 LIG1 0.1133 7 C 2.8435 2.0277 0.4108 C.3 1 LIG1 0.0278 8 C 1.8996 -0.3860 0.5976 C.3 1 LIG1 0.0278 9 O 4.3647 0.0548 0.7649 O.3 1 LIG1 -0.4605 10 O 4.3236 -0.0679 -1.5335 O.2 1 LIG1 -0.2501 11 C 0.9180 2.2917 1.9893 C.3 1 LIG1 -0.0044 12 C 0.2787 0.8941 2.0471 C.3 1 LIG1 -0.0044 13 C -0.9628 2.0544 -0.5317 C.3 1 LIG1 -0.0246 14 C 6.2477 -2.1863 0.3799 C.ar 1 LIG1 -0.0315 15 H 6.8569 -0.1494 0.2773 H 1 LIG1 0.0485 16 C 0.9886 1.2315 -1.6529 C.3 1 LIG1 -0.0405 17 C 7.0068 -0.9340 -1.7091 C.3 1 LIG1 0.0612 18 O 8.3942 -1.1174 -1.5163 O.3 1 LIG1 -0.3939 19 C 5.5401 -3.2838 -0.1614 C.ar 1 LIG1 -0.0577 20 C 6.9247 -2.3378 1.6091 C.ar 1 LIG1 -0.0577 21 C -2.0360 0.9583 -0.7305 C.3 1 LIG1 -0.0218 22 C -1.5318 3.1465 0.4047 C.3 1 LIG1 -0.0218 23 C 6.8936 -3.5699 2.2908 C.ar 1 LIG1 -0.0615 24 C 5.5091 -4.5154 0.5209 C.ar 1 LIG1 -0.0615 25 C 6.1857 -4.6588 1.7472 C.ar 1 LIG1 -0.0617 26 H 1.2544 3.4769 0.1563 H 1 LIG1 0.0853 27 H -0.2350 -0.4370 0.3920 H 1 LIG1 0.0853 28 H 3.0089 0.6822 2.0420 H 1 LIG1 0.0738 29 H 3.2198 2.1443 -0.6041 H 1 LIG1 0.0356 30 H 3.4511 2.7160 0.9995 H 1 LIG1 0.0356 31 H 1.9059 -1.2102 1.3118 H 1 LIG1 0.0356 32 H 2.0593 -0.8707 -0.3640 H 1 LIG1 0.0356 33 H 1.7612 2.3795 2.6753 H 1 LIG1 0.0322 34 H 0.2208 3.0611 2.3137 H 1 LIG1 0.0322 35 H -0.7867 0.9658 2.2633 H 1 LIG1 0.0322 36 H 0.7134 0.2716 2.8302 H 1 LIG1 0.0322 37 H -0.9276 2.5899 -1.4822 H 1 LIG1 0.0846 38 H 0.3342 0.5555 -2.2021 H 1 LIG1 0.0778 39 H 1.0699 2.1516 -2.2338 H 1 LIG1 0.0778 40 H 1.9702 0.7780 -1.7028 H 1 LIG1 0.0778 41 H 6.6087 -1.7431 -2.3224 H 1 LIG1 0.0568 42 H 6.8801 -0.0103 -2.2755 H 1 LIG1 0.0568 43 H 8.8123 -1.1753 -2.3621 H 1 LIG1 0.2094 44 H 5.0165 -3.1846 -1.1011 H 1 LIG1 0.0621 45 H 7.4714 -1.5086 2.0338 H 1 LIG1 0.0621 46 H -2.9581 1.3908 -1.1201 H 1 LIG1 0.0284 47 H -1.7278 0.1895 -1.4381 H 1 LIG1 0.0284 48 H -2.2943 0.4687 0.2088 H 1 LIG1 0.0284 49 H -0.8786 4.0125 0.5021 H 1 LIG1 0.0284 50 H -1.7781 2.7688 1.3951 H 1 LIG1 0.0284 51 H -2.4673 3.5309 -0.0034 H 1 LIG1 0.0284 52 H 7.4139 -3.6795 3.2309 H 1 LIG1 0.0618 53 H 4.9664 -5.3505 0.1030 H 1 LIG1 0.0618 54 H 6.1625 -5.6036 2.2702 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE IPRATROPIUM 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3061 1.3029 -0.4291 N.4 1 LIG1 0.2473 2 C 1.6455 1.9171 -0.7193 C.3 1 LIG1 -0.0152 3 C 0.7455 -0.1292 -0.2540 C.3 1 LIG1 -0.0152 4 C 5.1824 0.2252 1.2009 C.2 1 LIG1 0.3171 5 C 6.3093 -0.5251 0.4804 C.3 1 LIG1 0.1044 6 C 2.7964 0.6034 1.1983 C.3 1 LIG1 0.1133 7 C 2.5477 1.9916 0.5385 C.3 1 LIG1 0.0278 8 C 1.6227 -0.3981 1.0083 C.3 1 LIG1 0.0278 9 O 3.9691 0.0064 0.6548 O.3 1 LIG1 -0.4605 10 O 5.4148 0.9478 2.1700 O.2 1 LIG1 -0.2501 11 C 2.3184 0.9721 -1.7495 C.3 1 LIG1 -0.0044 12 C 1.6704 -0.3981 -1.4700 C.3 1 LIG1 -0.0044 13 C -0.4979 2.0002 0.6889 C.3 1 LIG1 -0.0246 14 C 6.1960 -2.0333 0.6929 C.ar 1 LIG1 -0.0315 15 H 7.2318 -0.1993 0.9627 H 1 LIG1 0.0485 16 C -0.5236 1.4235 -1.6838 C.3 1 LIG1 -0.0405 17 C 6.4006 -0.1144 -1.0056 C.3 1 LIG1 0.0612 18 O 7.6465 -0.5010 -1.5473 O.3 1 LIG1 -0.3939 19 C 5.2153 -2.8041 0.0260 C.ar 1 LIG1 -0.0577 20 C 7.0904 -2.6741 1.5775 C.ar 1 LIG1 -0.0577 21 C -2.0470 1.9297 0.5408 C.3 1 LIG1 -0.0218 22 C -0.2536 1.6418 2.1764 C.3 1 LIG1 -0.0218 23 C 7.0074 -4.0633 1.7938 C.ar 1 LIG1 -0.0615 24 C 5.1320 -4.1930 0.2430 C.ar 1 LIG1 -0.0615 25 C 6.0282 -4.8234 1.1267 C.ar 1 LIG1 -0.0617 26 H 1.5328 2.9205 -1.1336 H 1 LIG1 0.0853 27 H -0.1102 -0.8058 -0.2550 H 1 LIG1 0.0853 28 H 2.9489 0.7395 2.2701 H 1 LIG1 0.0738 29 H 3.5030 2.4451 0.2713 H 1 LIG1 0.0356 30 H 2.1282 2.6960 1.2530 H 1 LIG1 0.0356 31 H 1.0280 -0.4691 1.9109 H 1 LIG1 0.0356 32 H 2.0279 -1.4097 0.9484 H 1 LIG1 0.0356 33 H 2.1209 1.2907 -2.7733 H 1 LIG1 0.0322 34 H 3.4041 0.9488 -1.6562 H 1 LIG1 0.0322 35 H 2.4145 -1.1735 -1.2854 H 1 LIG1 0.0322 36 H 1.0964 -0.7369 -2.3330 H 1 LIG1 0.0322 37 H -0.2519 3.0591 0.5936 H 1 LIG1 0.0846 38 H -1.4148 0.7966 -1.6408 H 1 LIG1 0.0778 39 H -0.8286 2.4583 -1.8468 H 1 LIG1 0.0778 40 H -0.0444 1.1384 -2.6164 H 1 LIG1 0.0778 41 H 5.5954 -0.5437 -1.6018 H 1 LIG1 0.0568 42 H 6.3216 0.9690 -1.1073 H 1 LIG1 0.0568 43 H 8.3362 -0.0808 -1.0562 H 1 LIG1 0.2094 44 H 4.5178 -2.3368 -0.6525 H 1 LIG1 0.0621 45 H 7.8453 -2.1013 2.0961 H 1 LIG1 0.0621 46 H -2.5486 2.3902 1.3929 H 1 LIG1 0.0284 47 H -2.4307 2.4670 -0.3259 H 1 LIG1 0.0284 48 H -2.3965 0.8976 0.4914 H 1 LIG1 0.0284 49 H 0.7751 1.6808 2.5150 H 1 LIG1 0.0284 50 H -0.6761 0.6691 2.4281 H 1 LIG1 0.0284 51 H -0.7725 2.3565 2.8164 H 1 LIG1 0.0284 52 H 7.6955 -4.5458 2.4723 H 1 LIG1 0.0618 53 H 4.3800 -4.7750 -0.2690 H 1 LIG1 0.0618 54 H 5.9646 -5.8887 1.2928 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 26 1 8 3 8 1 9 3 12 1 10 3 27 1 11 4 9 1 12 4 5 1 13 4 10 2 14 5 14 1 15 5 17 1 16 5 15 1 17 6 8 1 18 6 9 1 19 6 7 1 20 6 28 1 21 7 29 1 22 7 30 1 23 8 31 1 24 8 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 21 1 31 13 22 1 32 13 37 1 33 14 19 ar 34 14 20 ar 35 16 38 1 36 16 39 1 37 16 40 1 38 17 18 1 39 17 41 1 40 17 42 1 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 25 ar 53 23 52 1 54 24 25 ar 55 24 53 1 56 25 54 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1757 1.6876 -0.0595 C.3 1 LIG1 0.0119 2 N 0.0611 0.2450 -0.1357 N.ar 1 LIG1 -0.3494 3 C 0.4210 -0.6027 0.8829 C.ar 1 LIG1 0.0497 4 C -0.4059 -0.5006 -1.2124 C.ar 1 LIG1 0.0086 5 C 0.1813 -1.9076 0.4861 C.ar 1 LIG1 0.0105 6 C 0.9463 -0.3663 2.1424 C.ar 1 LIG1 -0.0376 7 C -0.3216 -1.8111 -0.8253 C.ar 1 LIG1 -0.0198 8 C 0.4286 -3.0154 1.3132 C.ar 1 LIG1 -0.0112 9 C 1.2350 -1.4378 3.0069 C.ar 1 LIG1 -0.0592 10 C -0.5848 -3.1701 -1.4355 C.3 1 LIG1 -0.0059 11 C 0.0947 -4.3374 0.7650 C.2 1 LIG1 -0.0253 12 C 0.9773 -2.7570 2.5906 C.ar 1 LIG1 -0.0536 13 C -0.8754 -4.3341 -0.4315 C.3 1 LIG1 0.0397 14 C 0.5906 -5.4817 1.2690 C.2 1 LIG1 -0.0658 15 N -0.9401 -5.6390 -1.1197 N.3 1 LIG1 -0.2971 16 C 0.2147 -6.8408 0.7181 C.3 1 LIG1 0.0669 17 C -2.0743 -5.7173 -2.0360 C.3 1 LIG1 -0.0121 18 C -1.0554 -6.7344 -0.1555 C.3 1 LIG1 0.0138 19 C 0.0445 -7.9123 1.8024 C.2 1 LIG1 0.2214 20 N 1.1230 -8.6731 2.0589 N.am 1 LIG1 -0.3098 21 O -1.0275 -8.0363 2.3951 O.2 1 LIG1 -0.2751 22 CA 1.2344 -9.7412 3.0552 C.3 1 LIG1 0.0459 23 C 1.1635 -9.1655 4.4894 C.3 1 LIG1 -0.0352 24 C 0.2185 -10.8745 2.7737 C.3 1 LIG1 0.0625 25 C 1.5538 -10.1618 5.5892 C.3 1 LIG1 -0.0635 26 O 0.7211 -12.1266 3.1926 O.3 1 LIG1 -0.3932 27 H -1.8534 -4.1344 0.0100 H 1 LIG1 0.0515 28 H -0.1773 2.1424 -0.9855 H 1 LIG1 0.0456 29 H -0.4250 2.0623 0.7697 H 1 LIG1 0.0456 30 H 1.2180 1.9671 0.0968 H 1 LIG1 0.0456 31 H -0.7353 -0.0487 -2.1366 H 1 LIG1 0.0812 32 H 1.1401 0.6461 2.4646 H 1 LIG1 0.0638 33 H 1.6468 -1.2486 3.9875 H 1 LIG1 0.0618 34 H -1.4161 -3.0664 -2.1315 H 1 LIG1 0.0332 35 H 0.2757 -3.4463 -2.0463 H 1 LIG1 0.0332 36 H 1.1900 -3.5685 3.2702 H 1 LIG1 0.0624 37 H 1.2867 -5.4713 2.0944 H 1 LIG1 0.0583 38 H 1.0417 -7.1462 0.0748 H 1 LIG1 0.0450 39 H -1.9784 -5.0090 -2.8575 H 1 LIG1 0.0391 40 H -2.1341 -6.7085 -2.4872 H 1 LIG1 0.0391 41 H -3.0157 -5.5240 -1.5198 H 1 LIG1 0.0391 42 H -1.9434 -6.5773 0.4601 H 1 LIG1 0.0437 43 H -1.1996 -7.6774 -0.6852 H 1 LIG1 0.0437 44 H 1.9541 -8.4866 1.5167 H 1 LIG1 0.1491 45 HA 2.2385 -10.1395 2.9024 H 1 LIG1 0.0521 46 H 1.8309 -8.3055 4.5595 H 1 LIG1 0.0281 47 H 0.1621 -8.7861 4.6953 H 1 LIG1 0.0281 48 H1 -0.7381 -10.6790 3.2596 H 1 LIG1 0.0575 49 H2 0.0199 -10.9560 1.7042 H 1 LIG1 0.0575 50 H 1.5639 -9.6747 6.5644 H 1 LIG1 0.0230 51 H 0.8484 -10.9906 5.6470 H 1 LIG1 0.0230 52 H 2.5475 -10.5747 5.4140 H 1 LIG1 0.0230 53 H 1.5110 -12.3127 2.7084 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.1571 1.3499 0.7014 C.3 1 LIG1 0.0119 2 N -0.8903 -0.0643 0.5321 N.ar 1 LIG1 -0.3494 3 C 0.2525 -0.6825 0.9772 C.ar 1 LIG1 0.0497 4 C -1.7147 -1.0033 -0.0780 C.ar 1 LIG1 0.0086 5 C 0.1902 -2.0271 0.6523 C.ar 1 LIG1 0.0105 6 C 1.3645 -0.2018 1.6485 C.ar 1 LIG1 -0.0376 7 C -1.0497 -2.1971 0.0060 C.ar 1 LIG1 -0.0198 8 C 1.2176 -2.9351 0.9571 C.ar 1 LIG1 -0.0112 9 C 2.4157 -1.0686 1.9992 C.ar 1 LIG1 -0.0592 10 C -1.3002 -3.6403 -0.3748 C.3 1 LIG1 -0.0059 11 C 1.0153 -4.3253 0.5276 C.2 1 LIG1 -0.0253 12 C 2.3391 -2.4310 1.6553 C.ar 1 LIG1 -0.0536 13 C -0.0265 -4.5198 -0.5922 C.3 1 LIG1 0.0397 14 C 1.7005 -5.3591 1.0509 C.2 1 LIG1 -0.0658 15 N -0.3790 -5.9345 -0.8262 N.3 1 LIG1 -0.2971 16 C 1.4645 -6.7891 0.6146 C.3 1 LIG1 0.0669 17 C -1.0481 -6.1264 -2.1090 C.3 1 LIG1 -0.0121 18 C 0.8119 -6.7866 -0.7867 C.3 1 LIG1 0.0138 19 C 0.6385 -7.5975 1.6286 C.2 1 LIG1 0.2214 20 N 1.2100 -8.7198 2.0994 N.am 1 LIG1 -0.3098 21 O -0.4721 -7.2051 1.9873 O.2 1 LIG1 -0.2751 22 CA 0.6492 -9.6514 3.0811 C.3 1 LIG1 0.0459 23 C 0.5539 -8.9899 4.4763 C.3 1 LIG1 -0.0352 24 C -0.6800 -10.2616 2.5744 C.3 1 LIG1 0.0625 25 C 0.2483 -9.9678 5.6185 C.3 1 LIG1 -0.0635 26 O -0.8618 -11.5722 3.0697 O.3 1 LIG1 -0.3932 27 H 0.4694 -4.1462 -1.4899 H 1 LIG1 0.0515 28 H -2.1215 1.6059 0.2618 H 1 LIG1 0.0456 29 H -1.1756 1.5973 1.7632 H 1 LIG1 0.0456 30 H -0.3784 1.9338 0.2100 H 1 LIG1 0.0456 31 H -2.6781 -0.7505 -0.4962 H 1 LIG1 0.0812 32 H 1.4261 0.8441 1.9099 H 1 LIG1 0.0638 33 H 3.2794 -0.6895 2.5257 H 1 LIG1 0.0618 34 H -1.9110 -4.1030 0.4015 H 1 LIG1 0.0332 35 H -1.9152 -3.6478 -1.2734 H 1 LIG1 0.0332 36 H 3.1579 -3.0831 1.9199 H 1 LIG1 0.0624 37 H 2.4211 -5.2103 1.8409 H 1 LIG1 0.0583 38 H 2.4466 -7.2543 0.5191 H 1 LIG1 0.0450 39 H -2.0043 -5.6071 -2.1469 H 1 LIG1 0.0391 40 H -0.4298 -5.7732 -2.9354 H 1 LIG1 0.0391 41 H -1.2604 -7.1834 -2.2738 H 1 LIG1 0.0391 42 H 0.5403 -7.8087 -1.0557 H 1 LIG1 0.0437 43 H 1.5299 -6.4491 -1.5362 H 1 LIG1 0.0437 44 H 2.1277 -8.9496 1.7471 H 1 LIG1 0.1491 45 HA 1.3898 -10.4504 3.1382 H 1 LIG1 0.0521 46 H 1.4997 -8.4942 4.6990 H 1 LIG1 0.0281 47 H -0.2027 -8.2047 4.4714 H 1 LIG1 0.0281 48 H1 -1.5323 -9.6402 2.8513 H 1 LIG1 0.0575 49 H2 -0.6802 -10.3326 1.4858 H 1 LIG1 0.0575 50 H 0.2758 -9.4567 6.5810 H 1 LIG1 0.0230 51 H -0.7426 -10.4093 5.5130 H 1 LIG1 0.0230 52 H 0.9778 -10.7773 5.6516 H 1 LIG1 0.0230 53 H -0.1526 -12.1139 2.7589 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1487 1.3213 -0.2021 C.3 1 LIG1 0.0119 2 N 0.7941 -0.0812 -0.1184 N.ar 1 LIG1 -0.3494 3 C 0.0662 -0.6226 0.9127 C.ar 1 LIG1 0.0497 4 C 1.1229 -1.0821 -1.0260 C.ar 1 LIG1 0.0086 5 C -0.0966 -1.9783 0.6828 C.ar 1 LIG1 0.0105 6 C -0.4818 -0.0617 2.0544 C.ar 1 LIG1 -0.0376 7 C 0.5805 -2.2352 -0.5253 C.ar 1 LIG1 -0.0198 8 C -0.8128 -2.8197 1.5501 C.ar 1 LIG1 -0.0112 9 C -1.1917 -0.8591 2.9706 C.ar 1 LIG1 -0.0592 10 C 0.5416 -3.7012 -0.8993 C.3 1 LIG1 -0.0059 11 C -0.9170 -4.2318 1.1589 C.2 1 LIG1 -0.0253 12 C -1.3535 -2.2340 2.7179 C.ar 1 LIG1 -0.0536 13 C -0.6659 -4.5178 -0.3353 C.3 1 LIG1 0.0397 14 C -1.2308 -5.2100 2.0288 C.2 1 LIG1 -0.0658 15 N -0.5377 -5.9561 -0.6437 N.3 1 LIG1 -0.2971 16 C -1.3120 -6.6639 1.6160 C.3 1 LIG1 0.0669 17 C -0.6873 -6.2250 -2.0704 C.3 1 LIG1 -0.0121 18 C -1.5340 -6.7421 0.0881 C.3 1 LIG1 0.0138 19 C -0.0888 -7.4828 2.0602 C.2 1 LIG1 0.2214 20 N -0.3380 -8.5384 2.8548 N.am 1 LIG1 -0.3098 21 O 1.0458 -7.1539 1.7129 O.2 1 LIG1 -0.2751 22 CA 0.6412 -9.4741 3.4130 C.3 1 LIG1 0.0459 23 C 1.2906 -10.3238 2.2952 C.3 1 LIG1 -0.0352 24 C 1.6547 -8.7418 4.3253 C.3 1 LIG1 0.0625 25 C 2.1118 -11.5155 2.8050 C.3 1 LIG1 -0.0635 26 O 2.1036 -9.5827 5.3680 O.3 1 LIG1 -0.3932 27 H -1.5626 -4.1475 -0.8352 H 1 LIG1 0.0515 28 H 1.7210 1.5109 -1.1106 H 1 LIG1 0.0456 29 H 0.2443 1.9302 -0.2206 H 1 LIG1 0.0456 30 H 1.7529 1.6013 0.6613 H 1 LIG1 0.0456 31 H 1.7056 -0.8949 -1.9161 H 1 LIG1 0.0812 32 H -0.3614 0.9939 2.2476 H 1 LIG1 0.0638 33 H -1.6144 -0.4176 3.8612 H 1 LIG1 0.0618 34 H 0.5623 -3.7704 -1.9858 H 1 LIG1 0.0332 35 H 1.4654 -4.1708 -0.5587 H 1 LIG1 0.0332 36 H -1.9104 -2.8324 3.4232 H 1 LIG1 0.0624 37 H -1.3959 -4.9973 3.0742 H 1 LIG1 0.0583 38 H -2.1989 -7.0780 2.0979 H 1 LIG1 0.0450 39 H 0.1048 -5.7588 -2.6541 H 1 LIG1 0.0391 40 H -0.6283 -7.2966 -2.2645 H 1 LIG1 0.0391 41 H -1.6479 -5.8665 -2.4428 H 1 LIG1 0.0391 42 H -2.5361 -6.3921 -0.1654 H 1 LIG1 0.0437 43 H -1.4811 -7.7856 -0.2270 H 1 LIG1 0.0437 44 H -1.3033 -8.7170 3.0905 H 1 LIG1 0.1491 45 HA 0.0427 -10.1401 4.0363 H 1 LIG1 0.0521 46 H 0.5066 -10.7079 1.6411 H 1 LIG1 0.0281 47 H 1.9264 -9.6993 1.6669 H 1 LIG1 0.0281 48 H1 2.5077 -8.3735 3.7542 H 1 LIG1 0.0575 49 H2 1.1908 -7.8743 4.7967 H 1 LIG1 0.0575 50 H 2.4727 -12.1192 1.9722 H 1 LIG1 0.0230 51 H 2.9836 -11.1878 3.3710 H 1 LIG1 0.0230 52 H 1.5137 -12.1613 3.4484 H 1 LIG1 0.0230 53 H 1.3606 -9.8331 5.8955 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4575 1.7260 -0.1011 C.3 1 LIG1 0.0119 2 N -0.4238 0.2781 -0.1497 N.ar 1 LIG1 -0.3494 3 C -0.1811 -0.5155 0.9446 C.ar 1 LIG1 0.0497 4 C -0.6313 -0.5258 -1.2649 C.ar 1 LIG1 0.0086 5 C -0.2156 -1.8431 0.5521 C.ar 1 LIG1 0.0105 6 C 0.0701 -0.2107 2.2720 C.ar 1 LIG1 -0.0376 7 C -0.5092 -1.8164 -0.8245 C.ar 1 LIG1 -0.0198 8 C 0.0131 -2.9081 1.4386 C.ar 1 LIG1 -0.0112 9 C 0.2850 -1.2364 3.2104 C.ar 1 LIG1 -0.0592 10 C -0.6413 -3.2070 -1.4055 C.3 1 LIG1 -0.0059 11 C -0.0253 -4.2623 0.8690 C.2 1 LIG1 -0.0253 12 C 0.2548 -2.5797 2.7927 C.ar 1 LIG1 -0.0536 13 C 0.1338 -4.3436 -0.6609 C.3 1 LIG1 0.0397 14 C -0.1814 -5.3656 1.6225 C.2 1 LIG1 -0.0658 15 N -0.2065 -5.6749 -1.2018 N.3 1 LIG1 -0.2971 16 C -0.1863 -6.7587 1.0299 C.3 1 LIG1 0.0669 17 C 0.2417 -5.8341 -2.5824 C.3 1 LIG1 -0.0121 18 C 0.4013 -6.7373 -0.3989 C.3 1 LIG1 0.0138 19 C 0.5362 -7.7941 1.9008 C.2 1 LIG1 0.2214 20 N -0.2383 -8.5202 2.7258 N.am 1 LIG1 -0.3098 21 O 1.7594 -7.9188 1.8366 O.2 1 LIG1 -0.2751 22 CA 0.1976 -9.5635 3.6570 C.3 1 LIG1 0.0459 23 C 0.7328 -10.7971 2.8920 C.3 1 LIG1 -0.0352 24 C 1.1775 -8.9944 4.7113 C.3 1 LIG1 0.0625 25 C 0.9444 -12.0394 3.7674 C.3 1 LIG1 -0.0635 26 O 1.0605 -9.6808 5.9405 O.3 1 LIG1 -0.3932 27 H 1.1969 -4.1682 -0.8350 H 1 LIG1 0.0515 28 H -0.6614 2.1309 -1.0927 H 1 LIG1 0.0456 29 H -1.2409 2.0540 0.5828 H 1 LIG1 0.0456 30 H 0.5040 2.1061 0.2451 H 1 LIG1 0.0456 31 H -0.8535 -0.1228 -2.2422 H 1 LIG1 0.0812 32 H 0.0981 0.8201 2.5927 H 1 LIG1 0.0638 33 H 0.4783 -0.9939 4.2452 H 1 LIG1 0.0618 34 H -1.6995 -3.4700 -1.4330 H 1 LIG1 0.0332 35 H -0.3236 -3.1637 -2.4463 H 1 LIG1 0.0332 36 H 0.4362 -3.3558 3.5209 H 1 LIG1 0.0624 37 H -0.3135 -5.2956 2.6919 H 1 LIG1 0.0583 38 H -1.2344 -7.0543 0.9594 H 1 LIG1 0.0450 39 H 1.3148 -5.6603 -2.6738 H 1 LIG1 0.0391 40 H 0.0316 -6.8430 -2.9391 H 1 LIG1 0.0391 41 H -0.2774 -5.1537 -3.2556 H 1 LIG1 0.0391 42 H 0.2191 -7.7046 -0.8699 H 1 LIG1 0.0437 43 H 1.4836 -6.5945 -0.3763 H 1 LIG1 0.0437 44 H -1.2305 -8.3342 2.7040 H 1 LIG1 0.1491 45 HA -0.7193 -9.8581 4.1697 H 1 LIG1 0.0521 46 H 0.0282 -11.0567 2.1008 H 1 LIG1 0.0281 47 H 1.6704 -10.5538 2.3913 H 1 LIG1 0.0281 48 H1 2.2087 -9.0399 4.3592 H 1 LIG1 0.0575 49 H2 0.9578 -7.9452 4.9135 H 1 LIG1 0.0575 50 H 1.2415 -12.8935 3.1587 H 1 LIG1 0.0230 51 H 1.7284 -11.8788 4.5073 H 1 LIG1 0.0230 52 H 0.0304 -12.3106 4.2962 H 1 LIG1 0.0230 53 H 0.1803 -9.5704 6.2660 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1733 1.8366 -0.2933 C.3 1 LIG1 0.0119 2 N 0.0644 0.3916 -0.2906 N.ar 1 LIG1 -0.3494 3 C 0.2949 -0.3876 0.8165 C.ar 1 LIG1 0.0497 4 C -0.2701 -0.4234 -1.3662 C.ar 1 LIG1 0.0086 5 C 0.1012 -1.7163 0.4777 C.ar 1 LIG1 0.0105 6 C 0.6636 -0.0688 2.1128 C.ar 1 LIG1 -0.0376 7 C -0.2377 -1.7061 -0.8887 C.ar 1 LIG1 -0.0198 8 C 0.2422 -2.7679 1.3978 C.ar 1 LIG1 -0.0112 9 C 0.8415 -1.0815 3.0728 C.ar 1 LIG1 -0.0592 10 C -0.4288 -3.1025 -1.4383 C.3 1 LIG1 -0.0059 11 C -0.0270 -4.1237 0.8989 C.2 1 LIG1 -0.0253 12 C 0.6321 -2.4258 2.7135 C.ar 1 LIG1 -0.0536 13 C -0.8437 -4.2012 -0.4048 C.3 1 LIG1 0.0397 14 C 0.3995 -5.2313 1.5320 C.2 1 LIG1 -0.0658 15 N -0.8283 -5.5477 -1.0108 N.3 1 LIG1 -0.2971 16 C 0.0886 -6.6245 1.0277 C.3 1 LIG1 0.0669 17 C -1.8422 -5.6893 -2.0520 C.3 1 LIG1 -0.0121 18 C -1.0645 -6.5796 0.0002 C.3 1 LIG1 0.0138 19 C -0.2174 -7.6255 2.1489 C.2 1 LIG1 0.2214 20 N 0.8143 -8.3671 2.5833 N.am 1 LIG1 -0.3098 21 O -1.3537 -7.7184 2.6144 O.2 1 LIG1 -0.2751 22 CA 0.7538 -9.3610 3.6530 C.3 1 LIG1 0.0459 23 C 2.1507 -9.4753 4.2985 C.3 1 LIG1 -0.0352 24 C 0.2203 -10.7006 3.0940 C.3 1 LIG1 0.0625 25 C 2.1953 -10.3436 5.5631 C.3 1 LIG1 -0.0635 26 O -0.4383 -11.4423 4.0993 O.3 1 LIG1 -0.3932 27 H -1.8676 -3.9780 -0.0997 H 1 LIG1 0.0515 28 H -0.0609 2.2296 -1.2831 H 1 LIG1 0.0456 29 H -0.5244 2.2607 0.4295 H 1 LIG1 0.0456 30 H 1.1891 2.1306 -0.0274 H 1 LIG1 0.0456 31 H -0.4831 -0.0330 -2.3507 H 1 LIG1 0.0812 32 H 0.8199 0.9630 2.3907 H 1 LIG1 0.0638 33 H 1.1314 -0.8283 4.0821 H 1 LIG1 0.0618 34 H -1.1684 -3.0473 -2.2358 H 1 LIG1 0.0332 35 H 0.4989 -3.4132 -1.9205 H 1 LIG1 0.0332 36 H 0.7578 -3.1913 3.4644 H 1 LIG1 0.0624 37 H 0.9897 -5.1650 2.4338 H 1 LIG1 0.0583 38 H 0.9871 -6.9672 0.5116 H 1 LIG1 0.0450 39 H -1.6440 -5.0348 -2.8994 H 1 LIG1 0.0391 40 H -1.8502 -6.7076 -2.4425 H 1 LIG1 0.0391 41 H -2.8389 -5.4672 -1.6682 H 1 LIG1 0.0391 42 H -2.0206 -6.3875 0.4913 H 1 LIG1 0.0437 43 H -1.1461 -7.5552 -0.4818 H 1 LIG1 0.0437 44 H 1.7132 -8.2253 2.1460 H 1 LIG1 0.1491 45 HA 0.0608 -8.9852 4.4089 H 1 LIG1 0.0521 46 H 2.8664 -9.8611 3.5713 H 1 LIG1 0.0281 47 H 2.5007 -8.4767 4.5640 H 1 LIG1 0.0281 48 H1 -0.5107 -10.5308 2.3025 H 1 LIG1 0.0575 49 H2 1.0232 -11.2951 2.6571 H 1 LIG1 0.0575 50 H 3.1866 -10.3149 6.0158 H 1 LIG1 0.0230 51 H 1.4802 -9.9933 6.3079 H 1 LIG1 0.0230 52 H 1.9691 -11.3865 5.3417 H 1 LIG1 0.0230 53 H -1.1741 -10.9374 4.4112 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.2475 1.5929 0.2331 C.3 1 LIG1 0.0119 2 N -0.9702 0.1710 0.1987 N.ar 1 LIG1 -0.3494 3 C 0.1342 -0.4039 0.7782 C.ar 1 LIG1 0.0497 4 C -1.7466 -0.8178 -0.3955 C.ar 1 LIG1 0.0086 5 C 0.0952 -1.7705 0.5586 C.ar 1 LIG1 0.0105 6 C 1.1920 0.1344 1.4920 C.ar 1 LIG1 -0.0376 7 C -1.0916 -1.9977 -0.1651 C.ar 1 LIG1 -0.0198 8 C 1.0950 -2.6461 1.0133 C.ar 1 LIG1 -0.0112 9 C 2.2120 -0.6963 1.9908 C.ar 1 LIG1 -0.0592 10 C -1.3141 -3.4681 -0.4470 C.3 1 LIG1 -0.0059 11 C 0.9241 -4.0673 0.6830 C.2 1 LIG1 -0.0253 12 C 2.1602 -2.0822 1.7526 C.ar 1 LIG1 -0.0536 13 C -0.0287 -4.3561 -0.4943 C.3 1 LIG1 0.0397 14 C 1.5653 -5.0525 1.3391 C.2 1 LIG1 -0.0658 15 N -0.3642 -5.7867 -0.6400 N.3 1 LIG1 -0.2971 16 C 1.3610 -6.5140 1.0026 C.3 1 LIG1 0.0669 17 C -0.9324 -6.0842 -1.9511 C.3 1 LIG1 -0.0121 18 C 0.8190 -6.6271 -0.4406 C.3 1 LIG1 0.0138 19 C 0.4568 -7.2419 2.0107 C.2 1 LIG1 0.2214 20 N 0.9786 -8.3278 2.6038 N.am 1 LIG1 -0.3098 21 O -0.6746 -6.8233 2.2587 O.2 1 LIG1 -0.2751 22 CA 0.3046 -9.1532 3.6037 C.3 1 LIG1 0.0459 23 C 1.3743 -9.8273 4.4883 C.3 1 LIG1 -0.0352 24 C -0.6400 -10.1579 2.9036 C.3 1 LIG1 0.0625 25 C 0.8112 -10.5761 5.7037 C.3 1 LIG1 -0.0635 26 O -1.7251 -10.4997 3.7404 O.3 1 LIG1 -0.3932 27 H 0.5354 -4.0536 -1.3783 H 1 LIG1 0.0515 28 H -2.1746 1.8083 -0.2989 H 1 LIG1 0.0456 29 H -1.3480 1.9243 1.2671 H 1 LIG1 0.0456 30 H -0.4323 2.1396 -0.2418 H 1 LIG1 0.0456 31 H -2.6747 -0.6040 -0.9052 H 1 LIG1 0.0812 32 H 1.2347 1.1983 1.6725 H 1 LIG1 0.0638 33 H 3.0332 -0.2720 2.5498 H 1 LIG1 0.0618 34 H -1.9837 -3.8699 0.3147 H 1 LIG1 0.0332 35 H -1.8579 -3.5505 -1.3867 H 1 LIG1 0.0332 36 H 2.9553 -2.7070 2.1309 H 1 LIG1 0.0624 37 H 2.2232 -4.8373 2.1675 H 1 LIG1 0.0583 38 H 2.3465 -6.9815 1.0218 H 1 LIG1 0.0450 39 H -1.8821 -5.5740 -2.1043 H 1 LIG1 0.0391 40 H -0.2516 -5.7956 -2.7530 H 1 LIG1 0.0391 41 H -1.1331 -7.1519 -2.0461 H 1 LIG1 0.0391 42 H 0.5677 -7.6688 -0.6469 H 1 LIG1 0.0437 43 H 1.5933 -6.3472 -1.1571 H 1 LIG1 0.0437 44 H 1.9163 -8.6003 2.3478 H 1 LIG1 0.1491 45 HA -0.2850 -8.4847 4.2348 H 1 LIG1 0.0521 46 H 1.9747 -10.5131 3.8890 H 1 LIG1 0.0281 47 H 2.0637 -9.0645 4.8533 H 1 LIG1 0.0281 48 H1 -1.0687 -9.7267 1.9981 H 1 LIG1 0.0575 49 H2 -0.1052 -11.0581 2.5993 H 1 LIG1 0.0575 50 H 1.6183 -10.9560 6.3304 H 1 LIG1 0.0230 51 H 0.1933 -9.9217 6.3190 H 1 LIG1 0.0230 52 H 0.2039 -11.4296 5.4027 H 1 LIG1 0.0230 53 H -2.2172 -9.7148 3.9284 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6456 1.7798 -0.2285 C.3 1 LIG1 0.0119 2 N 0.4474 0.3444 -0.2208 N.ar 1 LIG1 -0.3494 3 C -0.0004 -0.3558 0.8732 C.ar 1 LIG1 0.0497 4 C 0.6735 -0.5363 -1.2743 C.ar 1 LIG1 0.0086 5 C -0.0799 -1.6966 0.5420 C.ar 1 LIG1 0.0105 6 C -0.3521 0.0425 2.1529 C.ar 1 LIG1 -0.0376 7 C 0.3535 -1.7801 -0.7998 C.ar 1 LIG1 -0.0198 8 C -0.5173 -2.6815 1.4455 C.ar 1 LIG1 -0.0112 9 C -0.7757 -0.9037 3.1058 C.ar 1 LIG1 -0.0592 10 C 0.3528 -3.2102 -1.3095 C.3 1 LIG1 -0.0059 11 C -0.5298 -4.0546 0.9321 C.2 1 LIG1 -0.0253 12 C -0.8516 -2.2643 2.7528 C.ar 1 LIG1 -0.0536 13 C -0.6667 -4.1404 -0.5948 C.3 1 LIG1 0.0397 14 C -0.4057 -5.1442 1.7088 C.2 1 LIG1 -0.0658 15 N -0.6334 -5.5046 -1.1483 N.3 1 LIG1 -0.2971 16 C -0.2610 -6.5328 1.1211 C.3 1 LIG1 0.0669 17 C -1.9821 -6.0346 -1.3250 C.3 1 LIG1 -0.0121 18 C 0.1912 -6.4256 -0.3606 C.3 1 LIG1 0.0138 19 C 0.7006 -7.4289 1.9127 C.2 1 LIG1 0.2214 20 N 0.1408 -8.2601 2.8067 N.am 1 LIG1 -0.3098 21 O 1.9159 -7.3616 1.7266 O.2 1 LIG1 -0.2751 22 CA 0.8626 -9.1892 3.6739 C.3 1 LIG1 0.0459 23 C 1.1124 -10.5141 2.9181 C.3 1 LIG1 -0.0352 24 C 0.0605 -9.3639 4.9813 C.3 1 LIG1 0.0625 25 C 2.0135 -11.5090 3.6616 C.3 1 LIG1 -0.0635 26 O 0.9052 -9.7119 6.0584 O.3 1 LIG1 -0.3932 27 H -1.6457 -3.7153 -0.8244 H 1 LIG1 0.0515 28 H 1.0001 2.1052 -1.2070 H 1 LIG1 0.0456 29 H -0.2960 2.2837 -0.0082 H 1 LIG1 0.0456 30 H 1.3848 2.0543 0.5246 H 1 LIG1 0.0456 31 H 1.0371 -0.2120 -2.2384 H 1 LIG1 0.0812 32 H -0.2949 1.0855 2.4269 H 1 LIG1 0.0638 33 H -1.0413 -0.5869 4.1038 H 1 LIG1 0.0618 34 H 0.1477 -3.2133 -2.3805 H 1 LIG1 0.0332 35 H 1.3544 -3.6275 -1.1998 H 1 LIG1 0.0332 36 H -1.1793 -2.9846 3.4877 H 1 LIG1 0.0624 37 H -0.3192 -5.0523 2.7817 H 1 LIG1 0.0583 38 H -1.2456 -6.9994 1.1667 H 1 LIG1 0.0450 39 H -2.5353 -5.4238 -2.0392 H 1 LIG1 0.0391 40 H -1.9499 -7.0505 -1.7199 H 1 LIG1 0.0391 41 H -2.5436 -6.0443 -0.3906 H 1 LIG1 0.0391 42 H 0.1893 -7.4095 -0.8318 H 1 LIG1 0.0437 43 H 1.2204 -6.0665 -0.4114 H 1 LIG1 0.0437 44 H -0.8650 -8.2476 2.8935 H 1 LIG1 0.1491 45 HA 1.8239 -8.7336 3.9210 H 1 LIG1 0.0521 46 H 0.1609 -10.9934 2.6843 H 1 LIG1 0.0281 47 H 1.5807 -10.2946 1.9576 H 1 LIG1 0.0281 48 H1 -0.4296 -8.4291 5.2575 H 1 LIG1 0.0575 49 H2 -0.7255 -10.1113 4.8675 H 1 LIG1 0.0575 50 H 2.2218 -12.3794 3.0392 H 1 LIG1 0.0230 51 H 2.9684 -11.0543 3.9263 H 1 LIG1 0.0230 52 H 1.5444 -11.8689 4.5770 H 1 LIG1 0.0230 53 H 1.5442 -9.0253 6.1755 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE METHYSERGIDE 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.5525 1.8836 -0.1686 C.3 1 LIG1 0.0119 2 N -0.4835 0.4362 -0.1816 N.ar 1 LIG1 -0.3494 3 C -0.1733 -0.3216 0.9208 C.ar 1 LIG1 0.0497 4 C -0.7181 -0.4021 -1.2658 C.ar 1 LIG1 0.0086 5 C -0.1904 -1.6596 0.5644 C.ar 1 LIG1 0.0105 6 C 0.1271 0.0246 2.2277 C.ar 1 LIG1 -0.0376 7 C -0.5438 -1.6770 -0.7982 C.ar 1 LIG1 -0.0198 8 C 0.1040 -2.6947 1.4669 C.ar 1 LIG1 -0.0112 9 C 0.4089 -0.9700 3.1818 C.ar 1 LIG1 -0.0592 10 C -0.6649 -3.0854 -1.3371 C.3 1 LIG1 -0.0059 11 C 0.0760 -4.0641 0.9345 C.2 1 LIG1 -0.0253 12 C 0.3954 -2.3243 2.8003 C.ar 1 LIG1 -0.0536 13 C 0.1709 -4.1823 -0.5984 C.3 1 LIG1 0.0397 14 C -0.0187 -5.1504 1.7221 C.2 1 LIG1 -0.0658 15 N -0.1579 -5.5356 -1.0896 N.3 1 LIG1 -0.2971 16 C -0.0132 -6.5586 1.1661 C.3 1 LIG1 0.0669 17 C 0.2343 -5.7203 -2.4840 C.3 1 LIG1 -0.0121 18 C 0.5115 -6.5607 -0.2873 C.3 1 LIG1 0.0138 19 C 0.7716 -7.5531 2.0309 C.2 1 LIG1 0.2214 20 N 0.0551 -8.2688 2.9126 N.am 1 LIG1 -0.3098 21 O 1.9922 -7.6613 1.9096 O.2 1 LIG1 -0.2751 22 CA 0.5936 -9.2574 3.8451 C.3 1 LIG1 0.0459 23 C 0.7200 -10.6246 3.1346 C.3 1 LIG1 -0.0352 24 C -0.3074 -9.2922 5.0979 C.3 1 LIG1 0.0625 25 C 1.4345 -11.7044 3.9582 C.3 1 LIG1 -0.0635 26 O 0.4167 -9.7122 6.2356 O.3 1 LIG1 -0.3932 27 H 1.2205 -3.9853 -0.8234 H 1 LIG1 0.0515 28 H -0.8105 2.2568 -1.1602 H 1 LIG1 0.0456 29 H -1.3129 2.2104 0.5412 H 1 LIG1 0.0456 30 H 0.4134 2.2965 0.1240 H 1 LIG1 0.0456 31 H -0.9928 -0.0308 -2.2423 H 1 LIG1 0.0812 32 H 0.1423 1.0640 2.5204 H 1 LIG1 0.0638 33 H 0.6404 -0.6954 4.2005 H 1 LIG1 0.0618 34 H -1.7162 -3.3751 -1.3113 H 1 LIG1 0.0332 35 H -0.3938 -3.0621 -2.3916 H 1 LIG1 0.0332 36 H 0.6282 -3.0760 3.5395 H 1 LIG1 0.0624 37 H -0.1061 -5.0553 2.7941 H 1 LIG1 0.0583 38 H -1.0555 -6.8815 1.1490 H 1 LIG1 0.0450 39 H 1.2976 -5.5226 -2.6268 H 1 LIG1 0.0391 40 H 0.0351 -6.7434 -2.8052 H 1 LIG1 0.0391 41 H -0.3309 -5.0712 -3.1510 H 1 LIG1 0.0391 42 H 0.3343 -7.5445 -0.7249 H 1 LIG1 0.0437 43 H 1.5896 -6.3905 -0.3156 H 1 LIG1 0.0437 44 H -0.9419 -8.1131 2.9428 H 1 LIG1 0.1491 45 HA 1.5869 -8.9196 4.1489 H 1 LIG1 0.0521 46 H -0.2677 -10.9854 2.8449 H 1 LIG1 0.0281 47 H 1.2753 -10.4942 2.2048 H 1 LIG1 0.0281 48 H1 -0.6891 -8.2948 5.3212 H 1 LIG1 0.0575 49 H2 -1.1739 -9.9368 4.9460 H 1 LIG1 0.0575 50 H 2.4194 -11.3662 4.2809 H 1 LIG1 0.0230 51 H 0.8629 -11.9766 4.8451 H 1 LIG1 0.0230 52 H 1.5715 -12.6110 3.3686 H 1 LIG1 0.0230 53 H -0.1620 -9.7028 6.9828 H 1 LIG1 0.2095 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 ar 9 4 7 ar 10 4 31 1 11 5 7 ar 12 5 8 ar 13 6 9 ar 14 6 32 1 15 7 10 1 16 8 11 1 17 8 12 ar 18 9 12 ar 19 9 33 1 20 10 13 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 2 25 12 36 1 26 13 15 1 27 13 27 1 28 14 16 1 29 14 37 1 30 15 17 1 31 15 18 1 32 16 18 1 33 16 19 1 34 16 38 1 35 17 39 1 36 17 40 1 37 17 41 1 38 18 42 1 39 18 43 1 40 19 20 am 41 19 21 2 42 20 22 1 43 20 44 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 25 1 48 23 46 1 49 23 47 1 50 24 26 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1281 1.6095 0.0281 O.3 1 LIG1 -0.3675 2 O -1.1215 -2.8603 -3.5903 O.3 1 LIG1 -0.4617 3 O 0.7420 -1.5704 -3.7878 O.2 1 LIG1 -0.2453 4 O -0.0144 -1.1625 3.0702 O.2 1 LIG1 -0.2761 5 N -1.6086 0.1414 2.1110 N.am 1 LIG1 -0.3084 6 N -2.9990 -2.1749 1.0413 N.3 1 LIG1 -0.3254 7 C -1.4747 -0.2517 0.7032 C.3 1 LIG1 0.0682 8 C -1.7335 -1.7572 0.4617 C.3 1 LIG1 0.0304 9 C -0.1125 0.1875 0.1117 C.3 1 LIG1 0.0976 10 C -1.7528 -2.0763 -1.0444 C.3 1 LIG1 -0.0041 11 C 0.1483 -0.4346 -1.2542 C.2 1 LIG1 -0.0438 12 C -0.5821 -1.4357 -1.7892 C.2 1 LIG1 0.0367 13 C 1.1498 2.2380 0.0334 C.3 1 LIG1 0.0590 14 C 0.9723 3.5281 -0.7912 C.3 1 LIG1 -0.0294 15 C 1.5682 2.4818 1.5018 C.3 1 LIG1 -0.0294 16 C -0.2396 -1.9446 -3.1420 C.2 1 LIG1 0.3350 17 C -0.8960 -0.3092 3.1566 C.2 1 LIG1 0.2103 18 C 2.2614 4.3220 -1.0355 C.3 1 LIG1 -0.0629 19 C 3.0846 2.4298 1.7351 C.3 1 LIG1 -0.0629 20 C -1.2314 0.3054 4.5104 C.3 1 LIG1 0.0122 21 C -0.9440 -3.4495 -4.8681 C.3 1 LIG1 0.0900 22 C -2.0743 -4.4494 -5.1235 C.3 1 LIG1 -0.0306 23 H -2.2551 0.2957 0.1716 H 1 LIG1 0.0542 24 H -0.9404 -2.3392 0.9322 H 1 LIG1 0.0481 25 H 0.6981 -0.1449 0.7608 H 1 LIG1 0.0660 26 H -1.7355 -3.1601 -1.1695 H 1 LIG1 0.0331 27 H -2.6760 -1.7153 -1.5012 H 1 LIG1 0.0331 28 H 0.9777 -0.0150 -1.8049 H 1 LIG1 0.0603 29 H 1.8819 1.6015 -0.4660 H 1 LIG1 0.0596 30 H -2.3063 0.8455 2.3021 H 1 LIG1 0.1491 31 H -3.1142 -3.1717 0.9260 H 1 LIG1 0.1185 32 H -2.9828 -1.9998 2.0360 H 1 LIG1 0.1185 33 H 0.5542 3.2580 -1.7617 H 1 LIG1 0.0287 34 H 0.2320 4.1738 -0.3174 H 1 LIG1 0.0287 35 H 1.1619 3.4289 1.8580 H 1 LIG1 0.0287 36 H 1.1225 1.7192 2.1400 H 1 LIG1 0.0287 37 H 2.0843 5.1325 -1.7427 H 1 LIG1 0.0231 38 H 2.6312 4.7738 -0.1158 H 1 LIG1 0.0231 39 H 3.0466 3.6877 -1.4476 H 1 LIG1 0.0231 40 H 3.3164 2.5832 2.7892 H 1 LIG1 0.0231 41 H 3.4899 1.4592 1.4477 H 1 LIG1 0.0231 42 H 3.6168 3.1919 1.1690 H 1 LIG1 0.0231 43 H -0.6289 -0.1449 5.2999 H 1 LIG1 0.0322 44 H -1.0338 1.3776 4.4998 H 1 LIG1 0.0322 45 H -2.2830 0.1480 4.7517 H 1 LIG1 0.0322 46 H -0.9471 -2.6757 -5.6369 H 1 LIG1 0.0695 47 H 0.0212 -3.9558 -4.9123 H 1 LIG1 0.0695 48 H -1.9630 -4.9188 -6.1009 H 1 LIG1 0.0262 49 H -2.0767 -5.2389 -4.3716 H 1 LIG1 0.0262 50 H -3.0467 -3.9569 -5.0976 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5201 1.3071 0.4885 O.3 1 LIG1 -0.3675 2 O -1.5881 -2.6150 -3.3731 O.3 1 LIG1 -0.4617 3 O -0.0971 -1.0022 -3.9673 O.2 1 LIG1 -0.2453 4 O -1.5138 1.2100 3.0229 O.2 1 LIG1 -0.2761 5 N -1.7841 -0.0721 1.1707 N.am 1 LIG1 -0.3084 6 N -1.5574 -2.9611 1.6876 N.3 1 LIG1 -0.3254 7 C -0.4997 -0.7793 1.1921 C.3 1 LIG1 0.0682 8 C -0.6894 -2.2501 0.7650 C.3 1 LIG1 0.0304 9 C 0.5302 -0.0989 0.2565 C.3 1 LIG1 0.0976 10 C -1.2327 -2.3695 -0.6732 C.3 1 LIG1 -0.0041 11 C 0.2830 -0.4269 -1.2120 C.2 1 LIG1 -0.0438 12 C -0.5130 -1.4296 -1.6417 C.2 1 LIG1 0.0367 13 C 1.7209 1.9973 0.1621 C.3 1 LIG1 0.0590 14 C 1.2722 3.4088 -0.2644 C.3 1 LIG1 -0.0294 15 C 2.6424 1.9765 1.4030 C.3 1 LIG1 -0.0294 16 C -0.6947 -1.6433 -3.0999 C.2 1 LIG1 0.3350 17 C -2.1903 0.8435 2.0626 C.2 1 LIG1 0.2103 18 C 2.3943 4.3143 -0.7863 C.3 1 LIG1 -0.0629 19 C 4.1405 1.9788 1.0675 C.3 1 LIG1 -0.0629 20 C -3.5742 1.4386 1.8309 C.3 1 LIG1 0.0122 21 C -1.8828 -2.9487 -4.7197 C.3 1 LIG1 0.0900 22 C -2.9173 -4.0764 -4.7447 C.3 1 LIG1 -0.0306 23 H -0.0975 -0.7624 2.2069 H 1 LIG1 0.0542 24 H 0.2849 -2.7393 0.8056 H 1 LIG1 0.0481 25 H 1.5153 -0.4984 0.5030 H 1 LIG1 0.0660 26 H -1.1240 -3.4040 -1.0027 H 1 LIG1 0.0331 27 H -2.2984 -2.1368 -0.7036 H 1 LIG1 0.0331 28 H 0.7883 0.2094 -1.9241 H 1 LIG1 0.0603 29 H 2.2137 1.5143 -0.6831 H 1 LIG1 0.0596 30 H -2.4143 -0.3111 0.4196 H 1 LIG1 0.1491 31 H -1.5903 -3.9408 1.4438 H 1 LIG1 0.1185 32 H -1.1816 -2.9072 2.6237 H 1 LIG1 0.1185 33 H 0.5274 3.3058 -1.0546 H 1 LIG1 0.0287 34 H 0.7613 3.9025 0.5632 H 1 LIG1 0.0287 35 H 2.4011 2.8084 2.0656 H 1 LIG1 0.0287 36 H 2.4459 1.0773 1.9873 H 1 LIG1 0.0287 37 H 1.9825 5.2332 -1.2039 H 1 LIG1 0.0231 38 H 3.0770 4.6028 0.0122 H 1 LIG1 0.0231 39 H 2.9698 3.8221 -1.5706 H 1 LIG1 0.0231 40 H 4.7382 1.9381 1.9783 H 1 LIG1 0.0231 41 H 4.4059 1.1123 0.4613 H 1 LIG1 0.0231 42 H 4.4403 2.8703 0.5199 H 1 LIG1 0.0231 43 H -3.8233 2.1559 2.6135 H 1 LIG1 0.0322 44 H -3.6101 1.9542 0.8709 H 1 LIG1 0.0322 45 H -4.3316 0.6543 1.8327 H 1 LIG1 0.0322 46 H -2.2700 -2.0731 -5.2426 H 1 LIG1 0.0695 47 H -0.9726 -3.2639 -5.2316 H 1 LIG1 0.0695 48 H -3.1633 -4.3540 -5.7696 H 1 LIG1 0.0262 49 H -2.5405 -4.9655 -4.2385 H 1 LIG1 0.0262 50 H -3.8402 -3.7730 -4.2497 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0601 1.9231 0.0805 O.3 1 LIG1 -0.3675 2 O -1.1380 -2.7046 -3.1654 O.3 1 LIG1 -0.4617 3 O 0.8693 -1.6433 -3.3063 O.2 1 LIG1 -0.2453 4 O -0.0879 -2.4448 1.3069 O.2 1 LIG1 -0.2761 5 N -1.3609 -0.7483 2.1335 N.am 1 LIG1 -0.3084 6 N -3.7697 -0.5230 0.5704 N.3 1 LIG1 -0.3254 7 C -1.4291 0.1872 1.0012 C.3 1 LIG1 0.0682 8 C -2.5032 -0.1752 -0.0513 C.3 1 LIG1 0.0304 9 C -0.0540 0.5266 0.3644 C.3 1 LIG1 0.0976 10 C -2.0626 -1.2944 -1.0099 C.3 1 LIG1 -0.0041 11 C 0.2348 -0.2616 -0.9091 C.2 1 LIG1 -0.0438 12 C -0.6399 -1.0855 -1.5239 C.2 1 LIG1 0.0367 13 C 1.2197 2.5407 -0.0159 C.3 1 LIG1 0.0590 14 C 1.0408 3.6929 -1.0241 C.3 1 LIG1 -0.0294 15 C 1.6460 3.0010 1.3971 C.3 1 LIG1 -0.0294 16 C -0.2130 -1.8199 -2.7421 C.2 1 LIG1 0.3350 17 C -0.7426 -1.9382 2.2152 C.2 1 LIG1 0.2103 18 C 2.3307 4.4368 -1.3907 C.3 1 LIG1 -0.0629 19 C 3.1635 2.9749 1.6290 C.3 1 LIG1 -0.0629 20 C -0.8893 -2.6728 3.5427 C.3 1 LIG1 0.0122 21 C -0.8890 -3.4945 -4.3166 C.3 1 LIG1 0.0900 22 C -2.0923 -4.4048 -4.5730 C.3 1 LIG1 -0.0306 23 H -1.7755 1.1007 1.4874 H 1 LIG1 0.0542 24 H -2.6812 0.7173 -0.6528 H 1 LIG1 0.0481 25 H 0.7357 0.3141 1.0869 H 1 LIG1 0.0660 26 H -2.1095 -2.2679 -0.5201 H 1 LIG1 0.0331 27 H -2.7646 -1.3261 -1.8445 H 1 LIG1 0.0331 28 H 1.2329 -0.1423 -1.3049 H 1 LIG1 0.0603 29 H 1.9483 1.8354 -0.4179 H 1 LIG1 0.0596 30 H -1.8641 -0.4523 2.9571 H 1 LIG1 0.1491 31 H -4.4439 -0.7607 -0.1431 H 1 LIG1 0.1185 32 H -3.6471 -1.3517 1.1346 H 1 LIG1 0.1185 33 H 0.6171 3.2813 -1.9410 H 1 LIG1 0.0287 34 H 0.3046 4.4048 -0.6491 H 1 LIG1 0.0287 35 H 1.2483 3.9945 1.6062 H 1 LIG1 0.0287 36 H 1.1963 2.3477 2.1452 H 1 LIG1 0.0287 37 H 2.1518 5.1340 -2.2094 H 1 LIG1 0.0231 38 H 2.7075 5.0187 -0.5503 H 1 LIG1 0.0231 39 H 3.1115 3.7454 -1.7084 H 1 LIG1 0.0231 40 H 3.4023 3.2862 2.6461 H 1 LIG1 0.0231 41 H 3.5618 1.9694 1.4911 H 1 LIG1 0.0231 42 H 3.6966 3.6383 0.9506 H 1 LIG1 0.0231 43 H -0.3646 -3.6284 3.5166 H 1 LIG1 0.0322 44 H -0.4731 -2.0775 4.3558 H 1 LIG1 0.0322 45 H -1.9406 -2.8669 3.7570 H 1 LIG1 0.0322 46 H -0.7166 -2.8492 -5.1791 H 1 LIG1 0.0695 47 H 0.0098 -4.0943 -4.1674 H 1 LIG1 0.0695 48 H -1.9283 -5.0250 -5.4543 H 1 LIG1 0.0262 49 H -2.2700 -5.0677 -3.7258 H 1 LIG1 0.0262 50 H -2.9977 -3.8205 -4.7390 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0706 1.3123 0.1060 O.3 1 LIG1 -0.3675 2 O -1.1726 -2.8161 -3.5957 O.3 1 LIG1 -0.4617 3 O 0.9050 -1.8910 -3.6638 O.2 1 LIG1 -0.2453 4 O 0.1295 -0.6069 3.5250 O.2 1 LIG1 -0.2761 5 N -1.4559 0.1634 2.1010 N.am 1 LIG1 -0.3084 6 N -3.5039 -1.1071 0.5462 N.3 1 LIG1 -0.3254 7 C -1.1017 -0.6369 0.9288 C.3 1 LIG1 0.0682 8 C -2.2638 -0.6859 -0.0846 C.3 1 LIG1 0.0304 9 C 0.1824 -0.1024 0.2480 C.3 1 LIG1 0.0976 10 C -1.9391 -1.6494 -1.2425 C.3 1 LIG1 -0.0041 11 C 0.4128 -0.7517 -1.1099 C.2 1 LIG1 -0.0438 12 C -0.5216 -1.4564 -1.7823 C.2 1 LIG1 0.0367 13 C 1.2979 2.0175 -0.0478 C.3 1 LIG1 0.0590 14 C 0.9486 3.2501 -0.9051 C.3 1 LIG1 -0.0294 15 C 1.8451 2.3614 1.3569 C.3 1 LIG1 -0.0294 16 C -0.1756 -2.0598 -3.0944 C.2 1 LIG1 0.3350 17 C -0.8320 0.1229 3.2869 C.2 1 LIG1 0.2103 18 C 2.1473 4.1116 -1.3205 C.3 1 LIG1 -0.0629 19 C 3.3769 2.4317 1.4308 C.3 1 LIG1 -0.0629 20 C -1.3728 1.0540 4.3655 C.3 1 LIG1 0.0122 21 C -1.0087 -3.4676 -4.8448 C.3 1 LIG1 0.0900 22 C -2.2825 -4.2485 -5.1770 C.3 1 LIG1 -0.0306 23 H -0.9126 -1.6590 1.2645 H 1 LIG1 0.0542 24 H -2.4219 0.3150 -0.4889 H 1 LIG1 0.0481 25 H 1.0331 -0.3475 0.8855 H 1 LIG1 0.0660 26 H -2.0312 -2.6865 -0.9153 H 1 LIG1 0.0331 27 H -2.6700 -1.4978 -2.0384 H 1 LIG1 0.0331 28 H 1.4039 -0.6259 -1.5219 H 1 LIG1 0.0603 29 H 2.0170 1.4047 -0.5931 H 1 LIG1 0.0596 30 H -2.2441 0.7854 1.9962 H 1 LIG1 0.1491 31 H -4.2324 -1.1809 -0.1496 H 1 LIG1 0.1185 32 H -3.3896 -2.0301 0.9404 H 1 LIG1 0.1185 33 H 0.4526 2.9041 -1.8128 H 1 LIG1 0.0287 34 H 0.2180 3.8705 -0.3847 H 1 LIG1 0.0287 35 H 1.4045 3.2918 1.7164 H 1 LIG1 0.0287 36 H 1.5286 1.5995 2.0687 H 1 LIG1 0.0287 37 H 1.8431 4.8682 -2.0440 H 1 LIG1 0.0231 38 H 2.5745 4.6375 -0.4675 H 1 LIG1 0.0231 39 H 2.9300 3.5081 -1.7808 H 1 LIG1 0.0231 40 H 3.7024 2.6488 2.4483 H 1 LIG1 0.0231 41 H 3.8251 1.4817 1.1385 H 1 LIG1 0.0231 42 H 3.7880 3.2048 0.7845 H 1 LIG1 0.0231 43 H -0.8317 0.9167 5.3022 H 1 LIG1 0.0322 44 H -1.2642 2.0942 4.0575 H 1 LIG1 0.0322 45 H -2.4289 0.8540 4.5485 H 1 LIG1 0.0322 46 H -0.8069 -2.7310 -5.6237 H 1 LIG1 0.0695 47 H -0.1546 -4.1447 -4.8007 H 1 LIG1 0.0695 48 H -2.1846 -4.7603 -6.1344 H 1 LIG1 0.0262 49 H -2.4914 -5.0003 -4.4156 H 1 LIG1 0.0262 50 H -3.1446 -3.5840 -5.2396 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5159 0.7029 0.4535 O.3 1 LIG1 -0.3675 2 O -1.3361 -2.7744 -3.6470 O.3 1 LIG1 -0.4617 3 O -0.2667 -0.8551 -4.2384 O.2 1 LIG1 -0.2453 4 O 0.0913 -0.6920 2.9781 O.2 1 LIG1 -0.2761 5 N -1.8007 0.1936 2.0754 N.am 1 LIG1 -0.3084 6 N -2.2439 -2.5957 1.3111 N.3 1 LIG1 -0.3254 7 C -1.7083 -0.2555 0.6789 C.3 1 LIG1 0.0682 8 C -1.3956 -1.7575 0.4807 C.3 1 LIG1 0.0304 9 C -0.7621 0.6282 -0.1701 C.3 1 LIG1 0.0976 10 C -1.5971 -2.1626 -0.9931 C.3 1 LIG1 -0.0041 11 C -0.6285 0.0909 -1.5887 C.2 1 LIG1 -0.0438 12 C -1.0019 -1.1485 -1.9719 C.2 1 LIG1 0.0367 13 C 1.4022 1.6967 -0.0484 C.3 1 LIG1 0.0590 14 C 1.8206 2.5247 1.1824 C.3 1 LIG1 -0.0294 15 C 2.5666 0.9649 -0.7503 C.3 1 LIG1 -0.0294 16 C -0.8228 -1.5550 -3.3889 C.2 1 LIG1 0.3350 17 C -0.9346 -0.0214 3.0805 C.2 1 LIG1 0.2103 18 C 2.7024 3.7405 0.8737 C.3 1 LIG1 -0.0629 19 C 3.1853 1.7493 -1.9160 C.3 1 LIG1 -0.0629 20 C -1.2894 0.6228 4.4155 C.3 1 LIG1 0.0122 21 C -1.2498 -3.3177 -4.9542 C.3 1 LIG1 0.0900 22 C -1.9010 -4.7027 -4.9684 C.3 1 LIG1 -0.0306 23 H -2.7146 -0.0985 0.2865 H 1 LIG1 0.0542 24 H -0.3581 -1.9472 0.7581 H 1 LIG1 0.0481 25 H -1.1956 1.6286 -0.2180 H 1 LIG1 0.0660 26 H -1.1497 -3.1456 -1.1487 H 1 LIG1 0.0331 27 H -2.6605 -2.2559 -1.2207 H 1 LIG1 0.0331 28 H -0.2016 0.7799 -2.3038 H 1 LIG1 0.0603 29 H 0.8906 2.3498 -0.7580 H 1 LIG1 0.0596 30 H -2.6117 0.7530 2.2947 H 1 LIG1 0.1491 31 H -1.9736 -3.5630 1.2047 H 1 LIG1 0.1185 32 H -2.0885 -2.3598 2.2812 H 1 LIG1 0.1185 33 H 0.9164 2.8798 1.6785 H 1 LIG1 0.0287 34 H 2.3242 1.8840 1.9073 H 1 LIG1 0.0287 35 H 3.3338 0.6914 -0.0254 H 1 LIG1 0.0287 36 H 2.2014 0.0215 -1.1575 H 1 LIG1 0.0287 37 H 2.8350 4.3541 1.7650 H 1 LIG1 0.0231 38 H 3.6949 3.4382 0.5417 H 1 LIG1 0.0231 39 H 2.2574 4.3684 0.1015 H 1 LIG1 0.0231 40 H 3.9804 1.1720 -2.3881 H 1 LIG1 0.0231 41 H 2.4383 1.9653 -2.6804 H 1 LIG1 0.0231 42 H 3.6152 2.6962 -1.5950 H 1 LIG1 0.0231 43 H -0.5458 0.3764 5.1741 H 1 LIG1 0.0322 44 H -1.3277 1.7078 4.3155 H 1 LIG1 0.0322 45 H -2.2610 0.2710 4.7633 H 1 LIG1 0.0322 46 H -1.7532 -2.6594 -5.6635 H 1 LIG1 0.0695 47 H -0.2043 -3.3921 -5.2567 H 1 LIG1 0.0695 48 H -1.8489 -5.1453 -5.9631 H 1 LIG1 0.0262 49 H -1.4001 -5.3786 -4.2749 H 1 LIG1 0.0262 50 H -2.9515 -4.6450 -4.6825 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3293 0.5001 0.4631 O.3 1 LIG1 -0.3675 2 O -1.7753 -2.5453 -3.2370 O.3 1 LIG1 -0.4617 3 O -0.8583 -0.5840 -3.9370 O.2 1 LIG1 -0.2453 4 O -1.9005 1.6143 2.8128 O.2 1 LIG1 -0.2761 5 N -2.1285 -0.1816 1.4497 N.am 1 LIG1 -0.3084 6 N -1.0353 -2.8806 1.7704 N.3 1 LIG1 -0.3254 7 C -0.7104 -0.4847 1.2458 C.3 1 LIG1 0.0682 8 C -0.5295 -1.9453 0.7805 C.3 1 LIG1 0.0304 9 C -0.0748 0.4854 0.2193 C.3 1 LIG1 0.0976 10 C -1.1973 -2.2085 -0.5833 C.3 1 LIG1 -0.0041 11 C -0.3837 0.0900 -1.2211 C.2 1 LIG1 -0.0438 12 C -0.8960 -1.1018 -1.5935 C.2 1 LIG1 0.0367 13 C 2.0734 1.4953 -0.2337 C.3 1 LIG1 0.0590 14 C 2.9076 2.2178 0.8422 C.3 1 LIG1 -0.0294 15 C 2.9160 0.7806 -1.3131 C.3 1 LIG1 -0.0294 16 C -1.1626 -1.3626 -3.0305 C.2 1 LIG1 0.3350 17 C -2.6116 0.8130 2.2081 C.2 1 LIG1 0.2103 18 C 3.7142 3.4186 0.3331 C.3 1 LIG1 -0.0629 19 C 3.1537 1.6212 -2.5755 C.3 1 LIG1 -0.0629 20 C -4.1298 0.9182 2.2944 C.3 1 LIG1 0.0122 21 C -2.1029 -2.9532 -4.5552 C.3 1 LIG1 0.0900 22 C -2.7808 -4.3245 -4.5047 C.3 1 LIG1 -0.0306 23 H -0.2032 -0.3574 2.2045 H 1 LIG1 0.0542 24 H 0.5402 -2.1349 0.6804 H 1 LIG1 0.0481 25 H -0.4599 1.4918 0.3914 H 1 LIG1 0.0660 26 H -0.8477 -3.1701 -0.9623 H 1 LIG1 0.0331 27 H -2.2806 -2.2835 -0.4757 H 1 LIG1 0.0331 28 H -0.1701 0.8479 -1.9615 H 1 LIG1 0.0603 29 H 1.4038 2.2201 -0.7009 H 1 LIG1 0.0596 30 H -2.7875 -0.8018 1.0022 H 1 LIG1 0.1491 31 H -0.8259 -3.8269 1.4858 H 1 LIG1 0.1185 32 H -0.5639 -2.7328 2.6516 H 1 LIG1 0.1185 33 H 2.2299 2.5713 1.6204 H 1 LIG1 0.0287 34 H 3.5785 1.5100 1.3304 H 1 LIG1 0.0287 35 H 3.8661 0.4484 -0.8935 H 1 LIG1 0.0287 36 H 2.4031 -0.1295 -1.6256 H 1 LIG1 0.0287 37 H 4.1641 3.9595 1.1658 H 1 LIG1 0.0231 38 H 4.5259 3.1041 -0.3220 H 1 LIG1 0.0231 39 H 3.0821 4.1183 -0.2143 H 1 LIG1 0.0231 40 H 3.7329 1.0591 -3.3082 H 1 LIG1 0.0231 41 H 2.2084 1.8954 -3.0448 H 1 LIG1 0.0231 42 H 3.6975 2.5399 -2.3630 H 1 LIG1 0.0231 43 H -4.4244 1.7500 2.9350 H 1 LIG1 0.0322 44 H -4.5571 1.0813 1.3047 H 1 LIG1 0.0322 45 H -4.5522 0.0022 2.7083 H 1 LIG1 0.0322 46 H -2.7695 -2.2222 -5.0148 H 1 LIG1 0.0695 47 H -1.1987 -3.0044 -5.1632 H 1 LIG1 0.0695 48 H -3.0442 -4.6638 -5.5066 H 1 LIG1 0.0262 49 H -2.1220 -5.0714 -4.0611 H 1 LIG1 0.0262 50 H -3.6956 -4.2882 -3.9126 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3519 1.2768 0.7582 O.3 1 LIG1 -0.3675 2 O -1.2179 -2.7651 -3.2298 O.3 1 LIG1 -0.4617 3 O 0.1395 -1.0224 -3.7741 O.2 1 LIG1 -0.2453 4 O 0.5487 -1.8874 0.8302 O.2 1 LIG1 -0.2761 5 N -1.0306 -0.7456 2.0107 N.am 1 LIG1 -0.3084 6 N -3.6282 -1.5655 1.0615 N.3 1 LIG1 -0.3254 7 C -1.7289 0.0320 0.9731 C.3 1 LIG1 0.0682 8 C -2.7774 -0.7837 0.1807 C.3 1 LIG1 0.0304 9 C -0.8131 0.8713 0.0400 C.3 1 LIG1 0.0976 10 C -2.1546 -1.6909 -0.8952 C.3 1 LIG1 -0.0041 11 C -0.4957 0.1706 -1.2792 C.2 1 LIG1 -0.0438 12 C -1.0727 -0.9742 -1.7019 C.2 1 LIG1 0.0367 13 C 1.1780 2.2525 0.1322 C.3 1 LIG1 0.0590 14 C 1.3655 3.3687 1.1783 C.3 1 LIG1 -0.0294 15 C 2.4879 1.5471 -0.2825 C.3 1 LIG1 -0.0294 16 C -0.6487 -1.5656 -2.9966 C.2 1 LIG1 0.3350 17 C -0.0050 -1.6061 1.8907 C.2 1 LIG1 0.2103 18 C 2.1438 4.5931 0.6816 C.3 1 LIG1 -0.0629 19 C 3.1397 2.1322 -1.5432 C.3 1 LIG1 -0.0629 20 C 0.4741 -2.2500 3.1864 C.3 1 LIG1 0.0122 21 C -0.9167 -3.4730 -4.4212 C.3 1 LIG1 0.0900 22 C -1.6911 -4.7931 -4.4324 C.3 1 LIG1 -0.0306 23 H -2.2877 0.7590 1.5641 H 1 LIG1 0.0542 24 H -3.4252 -0.0703 -0.3305 H 1 LIG1 0.0481 25 H -1.3679 1.7713 -0.2304 H 1 LIG1 0.0660 26 H -1.7137 -2.5818 -0.4462 H 1 LIG1 0.0331 27 H -2.9511 -2.0339 -1.5573 H 1 LIG1 0.0331 28 H 0.2522 0.6513 -1.8923 H 1 LIG1 0.0603 29 H 0.6819 2.6733 -0.7444 H 1 LIG1 0.0596 30 H -1.3812 -0.6069 2.9469 H 1 LIG1 0.1491 31 H -4.2879 -2.0978 0.5123 H 1 LIG1 0.1185 32 H -3.0622 -2.2385 1.5586 H 1 LIG1 0.1185 33 H 0.3793 3.7036 1.5019 H 1 LIG1 0.0287 34 H 1.8504 2.9664 2.0685 H 1 LIG1 0.0287 35 H 3.1963 1.5463 0.5464 H 1 LIG1 0.0287 36 H 2.2795 0.4959 -0.4857 H 1 LIG1 0.0287 37 H 2.1137 5.3930 1.4218 H 1 LIG1 0.0231 38 H 3.1927 4.3549 0.5088 H 1 LIG1 0.0231 39 H 1.7223 4.9827 -0.2453 H 1 LIG1 0.0231 40 H 4.0432 1.5791 -1.8004 H 1 LIG1 0.0231 41 H 3.4200 3.1763 -1.4164 H 1 LIG1 0.0231 42 H 2.4635 2.0710 -2.3963 H 1 LIG1 0.0231 43 H 0.8311 -1.4884 3.8801 H 1 LIG1 0.0322 44 H -0.3378 -2.8006 3.6622 H 1 LIG1 0.0322 45 H 1.2913 -2.9459 2.9940 H 1 LIG1 0.0322 46 H -1.1891 -2.8712 -5.2893 H 1 LIG1 0.0695 47 H 0.1554 -3.6669 -4.4764 H 1 LIG1 0.0695 48 H -1.4782 -5.3596 -5.3390 H 1 LIG1 0.0262 49 H -1.4195 -5.4141 -3.5784 H 1 LIG1 0.0262 50 H -2.7663 -4.6172 -4.3925 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE OSELTAMIVIR 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0421 0.4081 0.1944 O.3 1 LIG1 -0.3675 2 O -1.6490 -2.9168 -3.7449 O.3 1 LIG1 -0.4617 3 O -0.2401 -1.2470 -4.3798 O.2 1 LIG1 -0.2453 4 O 0.4457 -0.2120 3.1251 O.2 1 LIG1 -0.2761 5 N -1.4206 0.1750 1.8945 N.am 1 LIG1 -0.3084 6 N -3.1167 -1.9702 0.9912 N.3 1 LIG1 -0.3254 7 C -1.0740 -0.6032 0.7046 C.3 1 LIG1 0.0682 8 C -2.3567 -1.1620 0.0521 C.3 1 LIG1 0.0304 9 C -0.2888 0.2825 -0.2944 C.3 1 LIG1 0.0976 10 C -2.0272 -2.0183 -1.1840 C.3 1 LIG1 -0.0041 11 C -0.2808 -0.2850 -1.7076 C.2 1 LIG1 -0.0438 12 C -1.0387 -1.3230 -2.1169 C.2 1 LIG1 0.0367 13 C 1.7374 1.5859 -0.1999 C.3 1 LIG1 0.0590 14 C 1.4497 2.6603 0.8735 C.3 1 LIG1 -0.0294 15 C 3.2225 1.1842 -0.3151 C.3 1 LIG1 -0.0294 16 C -0.9243 -1.8031 -3.5177 C.2 1 LIG1 0.3350 17 C -0.6590 0.3122 2.9898 C.2 1 LIG1 0.2103 18 C 2.0372 4.0457 0.5814 C.3 1 LIG1 -0.0629 19 C 4.0220 2.0015 -1.3406 C.3 1 LIG1 -0.0629 20 C -1.2338 1.1797 4.1033 C.3 1 LIG1 0.0122 21 C -1.6517 -3.5103 -5.0330 C.3 1 LIG1 0.0900 22 C -2.5520 -4.7480 -5.0159 C.3 1 LIG1 -0.0306 23 H -0.4490 -1.4521 0.9913 H 1 LIG1 0.0542 24 H -2.9890 -0.3281 -0.2563 H 1 LIG1 0.0481 25 H -0.7713 1.2599 -0.3505 H 1 LIG1 0.0660 26 H -1.5917 -2.9739 -0.8870 H 1 LIG1 0.0331 27 H -2.9568 -2.2382 -1.7114 H 1 LIG1 0.0331 28 H 0.3999 0.1957 -2.3957 H 1 LIG1 0.0603 29 H 1.3839 1.9218 -1.1762 H 1 LIG1 0.0596 30 H -2.3231 0.6271 1.8874 H 1 LIG1 0.1491 31 H -3.9151 -2.3768 0.5247 H 1 LIG1 0.1185 32 H -2.5498 -2.7414 1.3141 H 1 LIG1 0.1185 33 H 0.3710 2.7753 0.9791 H 1 LIG1 0.0287 34 H 1.8033 2.3142 1.8456 H 1 LIG1 0.0287 35 H 3.7032 1.2223 0.6630 H 1 LIG1 0.0287 36 H 3.2782 0.1412 -0.6300 H 1 LIG1 0.0287 37 H 1.6538 4.7809 1.2891 H 1 LIG1 0.0231 38 H 3.1221 4.0467 0.6774 H 1 LIG1 0.0231 39 H 1.7781 4.3843 -0.4221 H 1 LIG1 0.0231 40 H 5.0472 1.6365 -1.4056 H 1 LIG1 0.0231 41 H 3.5814 1.9194 -2.3345 H 1 LIG1 0.0231 42 H 4.0694 3.0581 -1.0855 H 1 LIG1 0.0231 43 H -0.5687 1.1912 4.9674 H 1 LIG1 0.0322 44 H -1.3614 2.2057 3.7572 H 1 LIG1 0.0322 45 H -2.2033 0.7975 4.4238 H 1 LIG1 0.0322 46 H -2.0142 -2.7935 -5.7710 H 1 LIG1 0.0695 47 H -0.6355 -3.7897 -5.3147 H 1 LIG1 0.0695 48 H -2.5730 -5.2254 -5.9956 H 1 LIG1 0.0262 49 H -2.1952 -5.4824 -4.2935 H 1 LIG1 0.0262 50 H -3.5760 -4.4843 -4.7503 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 9 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 17 am 8 5 30 1 9 5 7 1 10 6 31 1 11 6 32 1 12 6 8 1 13 7 8 1 14 7 9 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 25 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 28 1 25 12 16 1 26 13 14 1 27 13 15 1 28 13 29 1 29 14 18 1 30 14 33 1 31 14 34 1 32 15 19 1 33 15 35 1 34 15 36 1 35 17 20 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1044 1.5345 0.1890 O.3 1 LIG1 -0.4914 2 C -0.2226 0.1529 0.1861 C.3 1 LIG1 0.0790 3 C 1.4341 1.8878 0.1007 C.ar 1 LIG1 0.1618 4 C 1.7328 3.2668 0.1065 C.ar 1 LIG1 0.1667 5 C 2.5022 0.9544 -0.0023 C.ar 1 LIG1 -0.0160 6 C 3.0674 3.6478 0.0272 C.ar 1 LIG1 0.0158 7 O 0.8432 4.2959 0.1806 O.3 1 LIG1 -0.4836 8 C 3.8440 1.3890 -0.0910 C.ar 1 LIG1 -0.0534 9 C 3.0932 5.1561 0.0908 C.3 1 LIG1 0.0558 10 C 4.1600 2.7628 -0.0772 C.ar 1 LIG1 -0.0255 11 C 1.5758 5.4809 -0.1280 C.3 1 LIG1 0.1161 12 C 3.5751 5.6244 1.4656 C.2 1 LIG1 -0.0715 13 C 3.9163 5.7758 -1.0595 C.3 1 LIG1 -0.0235 14 C 5.5646 3.3531 -0.1085 C.3 1 LIG1 0.0242 15 C 1.0338 6.6998 0.6400 C.3 1 LIG1 0.0151 16 C 2.8254 6.2769 2.3694 C.2 1 LIG1 -0.0588 17 C 5.4388 5.6044 -0.9784 C.3 1 LIG1 0.0001 18 N 5.8745 4.2340 -1.2350 N.3 1 LIG1 -0.3011 19 C 1.3950 6.7089 2.1334 C.3 1 LIG1 0.0768 20 C 7.3236 4.2695 -1.4013 C.3 1 LIG1 -0.0124 21 O 0.5147 5.8827 2.8653 O.3 1 LIG1 -0.3876 22 H 1.3862 5.6436 -1.1906 H 1 LIG1 0.0746 23 H -1.3037 0.0394 0.2649 H 1 LIG1 0.0660 24 H 0.0927 -0.3295 -0.7400 H 1 LIG1 0.0660 25 H 0.2257 -0.3648 1.0352 H 1 LIG1 0.0660 26 H 2.3182 -0.1088 -0.0131 H 1 LIG1 0.0655 27 H 4.6358 0.6575 -0.1595 H 1 LIG1 0.0622 28 H 4.5855 5.3709 1.7430 H 1 LIG1 0.0580 29 H 3.5642 5.3963 -2.0201 H 1 LIG1 0.0290 30 H 3.7144 6.8475 -1.0767 H 1 LIG1 0.0290 31 H 5.8009 3.8299 0.8422 H 1 LIG1 0.0476 32 H 6.2282 2.4888 -0.1631 H 1 LIG1 0.0476 33 H 1.4672 7.5918 0.1861 H 1 LIG1 0.0329 34 H -0.0442 6.7920 0.5021 H 1 LIG1 0.0329 35 H 3.2542 6.5325 3.3274 H 1 LIG1 0.0595 36 H 5.8684 6.2454 -1.7498 H 1 LIG1 0.0427 37 H 5.8366 5.9725 -0.0321 H 1 LIG1 0.0427 38 H 1.2798 7.7246 2.5131 H 1 LIG1 0.0639 39 H 7.6025 4.9133 -2.2364 H 1 LIG1 0.0391 40 H 7.8213 4.6393 -0.5034 H 1 LIG1 0.0391 41 H 7.7112 3.2738 -1.6203 H 1 LIG1 0.0391 42 H 0.7164 5.9645 3.7848 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0918 1.5362 0.1695 O.3 1 LIG1 -0.4914 2 C -0.2419 0.1563 0.1463 C.3 1 LIG1 0.0790 3 C 1.4221 1.8847 0.0729 C.ar 1 LIG1 0.1618 4 C 1.7274 3.2620 0.0993 C.ar 1 LIG1 0.1667 5 C 2.4845 0.9483 -0.0577 C.ar 1 LIG1 -0.0160 6 C 3.0630 3.6381 0.0122 C.ar 1 LIG1 0.0158 7 O 0.8437 4.2938 0.2009 O.3 1 LIG1 -0.4836 8 C 3.8274 1.3781 -0.1535 C.ar 1 LIG1 -0.0534 9 C 3.0967 5.1450 0.1016 C.3 1 LIG1 0.0558 10 C 4.1501 2.7500 -0.1193 C.ar 1 LIG1 -0.0255 11 C 1.5787 5.4805 -0.0951 C.3 1 LIG1 0.1161 12 C 3.5957 5.5871 1.4790 C.2 1 LIG1 -0.0715 13 C 3.9104 5.7807 -1.0466 C.3 1 LIG1 -0.0235 14 C 5.5571 3.3343 -0.1556 C.3 1 LIG1 0.0242 15 C 1.0508 6.6884 0.6998 C.3 1 LIG1 0.0151 16 C 2.8589 6.2273 2.4020 C.2 1 LIG1 -0.0588 17 C 5.4328 5.6009 -0.9850 C.3 1 LIG1 0.0001 18 N 5.8591 4.2331 -1.2701 N.3 1 LIG1 -0.3011 19 C 1.4281 6.6699 2.1891 C.3 1 LIG1 0.0768 20 C 7.3065 4.2648 -1.4514 C.3 1 LIG1 -0.0124 21 O 0.5517 5.8353 2.9161 O.3 1 LIG1 -0.3876 22 H 1.3784 5.6626 -1.1526 H 1 LIG1 0.0746 23 H -1.3226 0.0465 0.2348 H 1 LIG1 0.0660 24 H 0.0610 -0.3115 -0.7914 H 1 LIG1 0.0660 25 H 0.2130 -0.3781 0.9814 H 1 LIG1 0.0660 26 H 2.2952 -0.1137 -0.0850 H 1 LIG1 0.0655 27 H 4.6148 0.6443 -0.2432 H 1 LIG1 0.0622 28 H 4.6078 5.3241 1.7410 H 1 LIG1 0.0580 29 H 3.5461 5.4196 -2.0098 H 1 LIG1 0.0290 30 H 3.7134 6.8535 -1.0431 H 1 LIG1 0.0290 31 H 5.8059 3.7934 0.8006 H 1 LIG1 0.0476 32 H 6.2159 2.4680 -0.2324 H 1 LIG1 0.0476 33 H 1.4836 7.5861 0.2567 H 1 LIG1 0.0329 34 H -0.0281 6.7880 0.5752 H 1 LIG1 0.0329 35 H 3.2992 6.4642 3.3596 H 1 LIG1 0.0595 36 H 5.8572 6.2531 -1.7499 H 1 LIG1 0.0427 37 H 5.8425 5.9507 -0.0369 H 1 LIG1 0.0427 38 H 1.3219 7.6794 2.5876 H 1 LIG1 0.0639 39 H 7.5794 4.9217 -2.2782 H 1 LIG1 0.0391 40 H 7.8156 4.6167 -0.5526 H 1 LIG1 0.0391 41 H 7.6869 3.2713 -1.6918 H 1 LIG1 0.0391 42 H 0.7638 5.9001 3.8346 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1661 1.2570 -0.3091 O.3 1 LIG1 -0.4914 2 C -0.1014 -0.1031 -0.6165 C.3 1 LIG1 0.0790 3 C 1.4797 1.6370 -0.1351 C.ar 1 LIG1 0.1618 4 C 1.7199 2.9948 0.1662 C.ar 1 LIG1 0.1667 5 C 2.5895 0.7520 -0.2479 C.ar 1 LIG1 -0.0160 6 C 3.0430 3.3931 0.3580 C.ar 1 LIG1 0.0158 7 O 0.8031 4.0099 0.2384 O.3 1 LIG1 -0.4836 8 C 3.9174 1.2239 -0.1243 C.ar 1 LIG1 -0.0534 9 C 3.0108 4.8815 0.5875 C.3 1 LIG1 0.0558 10 C 4.1712 2.5808 0.1601 C.ar 1 LIG1 -0.0255 11 C 1.5069 5.0345 0.9249 C.3 1 LIG1 0.1161 12 C 3.7152 5.5256 1.7735 C.2 1 LIG1 -0.0715 13 C 3.5055 5.5327 -0.7279 C.3 1 LIG1 -0.0235 14 C 5.5108 3.2932 0.0600 C.3 1 LIG1 0.0242 15 C 1.0445 6.4938 0.9025 C.3 1 LIG1 0.0151 16 C 3.2230 6.6508 2.3340 C.2 1 LIG1 -0.0588 17 C 5.0409 5.4993 -0.9064 C.3 1 LIG1 0.0001 18 N 5.6273 4.1704 -1.1108 N.3 1 LIG1 -0.3011 19 C 1.9105 7.3263 1.9019 C.3 1 LIG1 0.0768 20 C 7.0438 4.3652 -1.3994 C.3 1 LIG1 -0.0124 21 O 1.1355 7.6011 3.0500 O.3 1 LIG1 -0.3876 22 H 1.3577 4.7176 1.9625 H 1 LIG1 0.0746 23 H -1.1772 -0.2429 -0.7213 H 1 LIG1 0.0660 24 H 0.3623 -0.3976 -1.5589 H 1 LIG1 0.0660 25 H 0.2411 -0.7666 0.1787 H 1 LIG1 0.0660 26 H 2.4500 -0.2925 -0.4800 H 1 LIG1 0.0655 27 H 4.7415 0.5483 -0.3004 H 1 LIG1 0.0622 28 H 4.6234 5.0871 2.1528 H 1 LIG1 0.0580 29 H 3.0105 5.0895 -1.5935 H 1 LIG1 0.0290 30 H 3.2278 6.5857 -0.7405 H 1 LIG1 0.0290 31 H 5.7681 3.8129 0.9801 H 1 LIG1 0.0476 32 H 6.2500 2.4961 -0.0323 H 1 LIG1 0.0476 33 H 1.1253 6.8992 -0.1054 H 1 LIG1 0.0329 34 H -0.0148 6.5560 1.1556 H 1 LIG1 0.0329 35 H 3.7521 7.1032 3.1600 H 1 LIG1 0.0595 36 H 5.2714 6.1020 -1.7860 H 1 LIG1 0.0427 37 H 5.5353 5.9975 -0.0714 H 1 LIG1 0.0427 38 H 2.1568 8.2870 1.4488 H 1 LIG1 0.0639 39 H 7.1775 4.9973 -2.2782 H 1 LIG1 0.0391 40 H 7.5622 4.8318 -0.5603 H 1 LIG1 0.0391 41 H 7.5290 3.4118 -1.6119 H 1 LIG1 0.0391 42 H 1.6025 8.2204 3.5900 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3803 1.2117 0.6926 O.3 1 LIG1 -0.4914 2 C -0.0719 -0.0500 0.2243 C.3 1 LIG1 0.0790 3 C 1.5040 1.7568 0.1087 C.ar 1 LIG1 0.1618 4 C 1.9340 3.0102 0.5935 C.ar 1 LIG1 0.1667 5 C 2.2449 1.1321 -0.9322 C.ar 1 LIG1 -0.0160 6 C 3.0593 3.5846 0.0139 C.ar 1 LIG1 0.0158 7 O 1.3617 3.7417 1.5901 O.3 1 LIG1 -0.4836 8 C 3.3902 1.7498 -1.4837 C.ar 1 LIG1 -0.0534 9 C 3.2656 4.9179 0.6912 C.3 1 LIG1 0.0558 10 C 3.8274 3.0061 -1.0169 C.ar 1 LIG1 -0.0255 11 C 2.2877 4.7795 1.9098 C.3 1 LIG1 0.1161 12 C 2.8485 6.0623 -0.2373 C.2 1 LIG1 -0.0715 13 C 4.7078 5.0879 1.2173 C.3 1 LIG1 -0.0235 14 C 5.0095 3.7973 -1.5629 C.3 1 LIG1 0.0242 15 C 1.5534 6.0663 2.3213 C.3 1 LIG1 0.0151 16 C 1.7828 6.8587 -0.0502 C.2 1 LIG1 -0.0588 17 C 5.8017 5.2953 0.1612 C.3 1 LIG1 0.0001 18 N 6.0853 4.0910 -0.6156 N.3 1 LIG1 -0.3011 19 C 0.8530 6.7469 1.1381 C.3 1 LIG1 0.0768 20 C 7.3045 4.3486 -1.3746 C.3 1 LIG1 -0.0124 21 O 0.4095 8.0264 1.5373 O.3 1 LIG1 -0.3876 22 H 2.8310 4.4048 2.7793 H 1 LIG1 0.0746 23 H -0.9633 -0.3411 0.7798 H 1 LIG1 0.0660 24 H -0.3405 -0.0105 -0.8322 H 1 LIG1 0.0660 25 H 0.6799 -0.8253 0.3782 H 1 LIG1 0.0660 26 H 1.9526 0.1725 -1.3301 H 1 LIG1 0.0655 27 H 3.9293 1.2560 -2.2788 H 1 LIG1 0.0622 28 H 3.4425 6.2192 -1.1231 H 1 LIG1 0.0580 29 H 4.7249 5.9598 1.8724 H 1 LIG1 0.0290 30 H 4.9783 4.2412 1.8502 H 1 LIG1 0.0290 31 H 5.4196 3.1723 -2.3577 H 1 LIG1 0.0476 32 H 4.6665 4.7018 -2.0642 H 1 LIG1 0.0476 33 H 0.8364 5.8536 3.1150 H 1 LIG1 0.0329 34 H 2.2853 6.7542 2.7476 H 1 LIG1 0.0329 35 H 1.5541 7.6199 -0.7820 H 1 LIG1 0.0595 36 H 5.5780 6.1397 -0.4914 H 1 LIG1 0.0427 37 H 6.7097 5.5706 0.6999 H 1 LIG1 0.0427 38 H -0.0165 6.1634 0.8333 H 1 LIG1 0.0639 39 H 8.1380 4.5688 -0.7065 H 1 LIG1 0.0391 40 H 7.5859 3.4732 -1.9612 H 1 LIG1 0.0391 41 H 7.1815 5.1912 -2.0570 H 1 LIG1 0.0391 42 H -0.1402 8.3818 0.8556 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1501 1.3948 0.0834 O.3 1 LIG1 -0.4914 2 C -0.1424 0.0065 0.0291 C.3 1 LIG1 0.0790 3 C 1.4712 1.7835 0.0163 C.ar 1 LIG1 0.1618 4 C 1.7350 3.1686 0.0701 C.ar 1 LIG1 0.1667 5 C 2.5630 0.8808 -0.1094 C.ar 1 LIG1 -0.0160 6 C 3.0601 3.5847 0.0139 C.ar 1 LIG1 0.0158 7 O 0.8193 4.1721 0.1716 O.3 1 LIG1 -0.4836 8 C 3.8941 1.3512 -0.1739 C.ar 1 LIG1 -0.0534 9 C 3.0491 5.0901 0.1269 C.3 1 LIG1 0.0558 10 C 4.1750 2.7313 -0.1121 C.ar 1 LIG1 -0.0255 11 C 1.5235 5.3865 -0.0856 C.3 1 LIG1 0.1161 12 C 3.5186 5.5277 1.5174 C.2 1 LIG1 -0.0715 13 C 3.8574 5.7656 -1.0026 C.3 1 LIG1 -0.0235 14 C 5.5634 3.3590 -0.1173 C.3 1 LIG1 0.0242 15 C 0.9497 6.5439 0.7483 C.3 1 LIG1 0.0151 16 C 2.7384 6.0954 2.4524 C.2 1 LIG1 -0.0588 17 C 5.3841 5.6295 -0.9276 C.3 1 LIG1 0.0001 18 N 5.8549 4.2775 -1.2184 N.3 1 LIG1 -0.3011 19 C 1.2733 6.4087 2.2419 C.3 1 LIG1 0.0768 20 C 7.3031 4.3538 -1.3783 C.3 1 LIG1 -0.0124 21 O 0.9277 7.6088 2.9003 O.3 1 LIG1 -0.3876 22 H 1.3311 5.5980 -1.1390 H 1 LIG1 0.0746 23 H -1.2208 -0.1364 0.0951 H 1 LIG1 0.0660 24 H 0.1914 -0.4350 -0.9109 H 1 LIG1 0.0660 25 H 0.3126 -0.5299 0.8629 H 1 LIG1 0.0660 26 H 2.4057 -0.1858 -0.1569 H 1 LIG1 0.0655 27 H 4.7044 0.6426 -0.2616 H 1 LIG1 0.0622 28 H 4.5489 5.3380 1.7718 H 1 LIG1 0.0580 29 H 3.5143 5.4080 -1.9748 H 1 LIG1 0.0290 30 H 3.6291 6.8321 -0.9863 H 1 LIG1 0.0290 31 H 5.7806 3.8168 0.8472 H 1 LIG1 0.0476 32 H 6.2505 2.5145 -0.1901 H 1 LIG1 0.0476 33 H 1.3742 7.4766 0.3734 H 1 LIG1 0.0329 34 H -0.1281 6.6178 0.5991 H 1 LIG1 0.0329 35 H 3.1585 6.3396 3.4173 H 1 LIG1 0.0595 36 H 5.7963 6.2999 -1.6833 H 1 LIG1 0.0427 37 H 5.7746 5.9844 0.0267 H 1 LIG1 0.0427 38 H 0.6882 5.5986 2.6786 H 1 LIG1 0.0639 39 H 7.5682 5.0269 -2.1946 H 1 LIG1 0.0391 40 H 7.7886 4.7116 -0.4688 H 1 LIG1 0.0391 41 H 7.7163 3.3745 -1.6227 H 1 LIG1 0.0391 42 H 0.9956 7.4721 3.8329 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1041 1.4314 0.0726 O.3 1 LIG1 -0.4914 2 C -0.2209 0.0507 0.0087 C.3 1 LIG1 0.0790 3 C 1.4323 1.7908 -0.0122 C.ar 1 LIG1 0.1618 4 C 1.7285 3.1689 0.0517 C.ar 1 LIG1 0.1667 5 C 2.5011 0.8650 -0.1653 C.ar 1 LIG1 -0.0160 6 C 3.0617 3.5555 -0.0221 C.ar 1 LIG1 0.0158 7 O 0.8378 4.1918 0.1788 O.3 1 LIG1 -0.4836 8 C 3.8413 1.3059 -0.2469 C.ar 1 LIG1 -0.0534 9 C 3.0869 5.0594 0.1068 C.3 1 LIG1 0.0558 10 C 4.1547 2.6785 -0.1753 C.ar 1 LIG1 -0.0255 11 C 1.5653 5.3926 -0.0774 C.3 1 LIG1 0.1161 12 C 3.5889 5.4713 1.4939 C.2 1 LIG1 -0.0715 13 C 3.8919 5.7286 -1.0287 C.3 1 LIG1 -0.0235 14 C 5.5568 3.2746 -0.1969 C.3 1 LIG1 0.0242 15 C 1.0316 6.5537 0.7779 C.3 1 LIG1 0.0151 16 C 2.8372 6.0463 2.4475 C.2 1 LIG1 -0.0588 17 C 5.4161 5.5572 -0.9804 C.3 1 LIG1 0.0001 18 N 5.8511 4.1981 -1.2931 N.3 1 LIG1 -0.3011 19 C 1.3763 6.3950 2.2645 C.3 1 LIG1 0.0768 20 C 7.2980 4.2433 -1.4761 C.3 1 LIG1 -0.0124 21 O 1.0690 7.5954 2.9409 O.3 1 LIG1 -0.3876 22 H 1.3606 5.6197 -1.1252 H 1 LIG1 0.0746 23 H -1.3011 -0.0683 0.0910 H 1 LIG1 0.0660 24 H 0.0873 -0.3879 -0.9413 H 1 LIG1 0.0660 25 H 0.2352 -0.5048 0.8292 H 1 LIG1 0.0660 26 H 2.3187 -0.1971 -0.2214 H 1 LIG1 0.0655 27 H 4.6338 0.5800 -0.3554 H 1 LIG1 0.0622 28 H 4.6186 5.2555 1.7292 H 1 LIG1 0.0580 29 H 3.5250 5.3894 -1.9988 H 1 LIG1 0.0290 30 H 3.6883 6.7998 -0.9975 H 1 LIG1 0.0290 31 H 5.8000 3.7169 0.7686 H 1 LIG1 0.0476 32 H 6.2231 2.4156 -0.2899 H 1 LIG1 0.0476 33 H 1.4711 7.4804 0.4058 H 1 LIG1 0.0329 34 H -0.0465 6.6535 0.6473 H 1 LIG1 0.0329 35 H 3.2783 6.2706 3.4078 H 1 LIG1 0.0595 36 H 5.8312 6.2263 -1.7358 H 1 LIG1 0.0427 37 H 5.8301 5.8928 -0.0291 H 1 LIG1 0.0427 38 H 0.7800 5.5937 2.7023 H 1 LIG1 0.0639 39 H 7.5651 4.9190 -2.2896 H 1 LIG1 0.0391 40 H 7.8062 4.5801 -0.5710 H 1 LIG1 0.0391 41 H 7.6847 3.2576 -1.7374 H 1 LIG1 0.0391 42 H 1.1489 7.4471 3.8709 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1841 1.1562 -0.3135 O.3 1 LIG1 -0.4914 2 C -0.0682 -0.2036 -0.6344 C.3 1 LIG1 0.0790 3 C 1.4938 1.5503 -0.1405 C.ar 1 LIG1 0.1618 4 C 1.7188 2.9077 0.1735 C.ar 1 LIG1 0.1667 5 C 2.6136 0.6799 -0.2659 C.ar 1 LIG1 -0.0160 6 C 3.0378 3.3204 0.3653 C.ar 1 LIG1 0.0158 7 O 0.7896 3.9106 0.2585 O.3 1 LIG1 -0.4836 8 C 3.9361 1.1667 -0.1431 C.ar 1 LIG1 -0.0534 9 C 2.9873 4.8065 0.6102 C.3 1 LIG1 0.0558 10 C 4.1747 2.5237 0.1537 C.ar 1 LIG1 -0.0255 11 C 1.4825 4.9340 0.9568 C.3 1 LIG1 0.1161 12 C 3.6958 5.4534 1.7939 C.2 1 LIG1 -0.0715 13 C 3.4652 5.4753 -0.7029 C.3 1 LIG1 -0.0235 14 C 5.5048 3.2528 0.0496 C.3 1 LIG1 0.0242 15 C 1.0053 6.3881 0.9591 C.3 1 LIG1 0.0151 16 C 3.1851 6.5545 2.3857 C.2 1 LIG1 -0.0588 17 C 4.9995 5.4613 -0.8942 C.3 1 LIG1 0.0001 18 N 5.6009 4.1417 -1.1142 N.3 1 LIG1 -0.3011 19 C 1.8255 7.1748 2.0262 C.3 1 LIG1 0.0768 20 C 7.0125 4.3569 -1.4123 C.3 1 LIG1 -0.0124 21 O 1.9835 8.5184 1.6248 O.3 1 LIG1 -0.3876 22 H 1.3425 4.5985 1.9898 H 1 LIG1 0.0746 23 H -1.1426 -0.3553 -0.7370 H 1 LIG1 0.0660 24 H 0.3957 -0.4826 -1.5815 H 1 LIG1 0.0660 25 H 0.2851 -0.8713 0.1526 H 1 LIG1 0.0660 26 H 2.4858 -0.3640 -0.5080 H 1 LIG1 0.0655 27 H 4.7675 0.5032 -0.3302 H 1 LIG1 0.0622 28 H 4.6334 5.0477 2.1357 H 1 LIG1 0.0580 29 H 2.9678 5.0361 -1.5691 H 1 LIG1 0.0290 30 H 3.1781 6.5258 -0.7024 H 1 LIG1 0.0290 31 H 5.7648 3.7657 0.9726 H 1 LIG1 0.0476 32 H 6.2521 2.4652 -0.0571 H 1 LIG1 0.0476 33 H 1.1084 6.8237 -0.0342 H 1 LIG1 0.0329 34 H -0.0574 6.4400 1.1975 H 1 LIG1 0.0329 35 H 3.7209 7.0096 3.2058 H 1 LIG1 0.0595 36 H 5.2151 6.0739 -1.7708 H 1 LIG1 0.0427 37 H 5.4948 5.9594 -0.0597 H 1 LIG1 0.0427 38 H 1.2489 7.1784 2.9520 H 1 LIG1 0.0639 39 H 7.1312 4.9981 -2.2866 H 1 LIG1 0.0391 40 H 7.5316 4.8229 -0.5733 H 1 LIG1 0.0391 41 H 7.5080 3.4116 -1.6368 H 1 LIG1 0.0391 42 H 2.3589 9.0065 2.3417 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE GALANTAMINE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3659 1.3484 0.8677 O.3 1 LIG1 -0.4914 2 C -0.1242 0.0828 0.4508 C.3 1 LIG1 0.0790 3 C 1.4853 1.8510 0.2391 C.ar 1 LIG1 0.1618 4 C 1.9517 3.1106 0.6710 C.ar 1 LIG1 0.1667 5 C 2.1881 1.1771 -0.7974 C.ar 1 LIG1 -0.0160 6 C 3.0740 3.6424 0.0462 C.ar 1 LIG1 0.0158 7 O 1.4185 3.8865 1.6557 O.3 1 LIG1 -0.4836 8 C 3.3314 1.7526 -1.3966 C.ar 1 LIG1 -0.0534 9 C 3.3215 4.9933 0.6737 C.3 1 LIG1 0.0558 10 C 3.8049 3.0144 -0.9830 C.ar 1 LIG1 -0.0255 11 C 2.3763 4.9104 1.9209 C.3 1 LIG1 0.1161 12 C 2.8956 6.1113 -0.2803 C.2 1 LIG1 -0.0715 13 C 4.7805 5.1572 1.1521 C.3 1 LIG1 -0.0235 14 C 4.9866 3.7631 -1.5873 C.3 1 LIG1 0.0242 15 C 1.6983 6.2283 2.3367 C.3 1 LIG1 0.0151 16 C 1.8745 6.9596 -0.0744 C.2 1 LIG1 -0.0588 17 C 5.8442 5.3124 0.0573 C.3 1 LIG1 0.0001 18 N 6.0909 4.0756 -0.6797 N.3 1 LIG1 -0.3011 19 C 1.0246 6.9778 1.1770 C.3 1 LIG1 0.0768 20 C 7.2931 4.2862 -1.4793 C.3 1 LIG1 -0.0124 21 O -0.2489 6.4336 0.9031 O.3 1 LIG1 -0.3876 22 H 2.9365 4.5368 2.7801 H 1 LIG1 0.0746 23 H -1.0078 -0.1709 1.0362 H 1 LIG1 0.0660 24 H -0.4175 0.0950 -0.5998 H 1 LIG1 0.0660 25 H 0.6144 -0.7036 0.6117 H 1 LIG1 0.0660 26 H 1.8673 0.2110 -1.1558 H 1 LIG1 0.0655 27 H 3.8404 1.2220 -2.1878 H 1 LIG1 0.0622 28 H 3.4348 6.1937 -1.2102 H 1 LIG1 0.0580 29 H 4.8303 6.0499 1.7768 H 1 LIG1 0.0290 30 H 5.0573 4.3277 1.8048 H 1 LIG1 0.0290 31 H 5.3667 3.1003 -2.3661 H 1 LIG1 0.0476 32 H 4.6464 4.6528 -2.1162 H 1 LIG1 0.0476 33 H 0.9911 6.0564 3.1490 H 1 LIG1 0.0329 34 H 2.4710 6.8776 2.7501 H 1 LIG1 0.0329 35 H 1.6350 7.6932 -0.8303 H 1 LIG1 0.0595 36 H 5.6090 6.1336 -0.6205 H 1 LIG1 0.0427 37 H 6.7708 5.5976 0.5580 H 1 LIG1 0.0427 38 H 0.8779 8.0171 1.4728 H 1 LIG1 0.0639 39 H 8.1470 4.5186 -0.8418 H 1 LIG1 0.0391 40 H 7.5464 3.3854 -2.0396 H 1 LIG1 0.0391 41 H 7.1639 5.1046 -2.1895 H 1 LIG1 0.0391 42 H -0.6657 6.9579 0.2367 H 1 LIG1 0.2102 @BOND 1 1 2 1 2 1 3 1 3 2 23 1 4 2 24 1 5 2 25 1 6 3 4 ar 7 3 5 ar 8 4 6 ar 9 4 7 1 10 5 8 ar 11 5 26 1 12 6 10 ar 13 6 9 1 14 7 11 1 15 8 10 ar 16 8 27 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 14 1 21 11 15 1 22 11 22 1 23 12 16 2 24 12 28 1 25 13 17 1 26 13 29 1 27 13 30 1 28 14 18 1 29 14 31 1 30 14 32 1 31 15 19 1 32 15 33 1 33 15 34 1 34 16 19 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4210 1.9007 2.0233 S.3 1 LIG1 -0.1285 2 S 4.6258 2.3494 1.5748 S.3 1 LIG1 -0.0801 3 S -4.1921 1.1800 4.0828 S.3 1 LIG1 -0.0934 4 S -5.3232 2.2448 1.9847 S.3 1 LIG1 -0.0934 5 O -1.3461 -1.7765 0.3976 O.3 1 LIG1 -0.3492 6 O -0.1133 -2.3052 3.3609 O.2 1 LIG1 -0.2701 7 O 2.9103 -2.1562 2.1090 O.3 1 LIG1 -0.4763 8 O -3.4574 0.4090 0.3292 O.2 1 LIG1 -0.2736 9 O 3.6859 -1.0946 3.9538 O.2 1 LIG1 -0.2437 10 O -3.0858 3.4196 5.7731 O.3 1 LIG1 -0.4770 11 O -6.1888 5.1173 2.6135 O.2 1 LIG1 -0.2701 12 O -4.5915 4.9884 6.3753 O.2 1 LIG1 -0.2449 13 N 0.7311 -0.4519 2.1481 N.am 1 LIG1 -0.2439 14 N -2.4717 -0.5001 2.1507 N.am 1 LIG1 -0.2764 15 N 7.1022 3.5066 1.6954 N.ar 1 LIG1 -0.2233 16 N 6.2452 3.1508 3.6784 N.ar 1 LIG1 -0.1015 17 N 8.0080 3.9494 2.6008 N.ar 1 LIG1 -0.0435 18 N 7.4935 3.7353 3.7768 N.ar 1 LIG1 -0.0222 19 N -4.9549 6.3754 3.9454 N.am 1 LIG1 -0.3251 20 C -1.2141 -0.9091 1.5263 C.3 1 LIG1 0.2425 21 C -0.2249 0.2426 1.2835 C.3 1 LIG1 0.1322 22 C -0.1720 -1.4246 2.5294 C.2 1 LIG1 0.2746 23 C 1.9922 -0.0512 2.6026 C.2 1 LIG1 0.1229 24 C 2.2951 1.2781 2.6435 C.2 1 LIG1 -0.0211 25 C 1.3313 2.3688 2.1553 C.3 1 LIG1 0.0197 26 C -3.4677 0.1541 1.5331 C.2 1 LIG1 0.2392 27 C 3.6531 1.8655 3.0320 C.3 1 LIG1 0.0253 28 C 2.9473 -1.0987 2.9718 C.2 1 LIG1 0.3514 29 C -2.0365 -2.9998 0.6252 C.3 1 LIG1 0.0396 30 C -4.6475 0.5925 2.4038 C.3 1 LIG1 0.1367 31 C -4.7427 2.7779 3.5662 C.2 1 LIG1 0.0628 32 C 6.0488 3.0297 2.3703 C.ar 1 LIG1 0.2094 33 C -4.7460 3.9934 4.1778 C.2 1 LIG1 0.1397 34 C -5.3673 5.1704 3.5266 C.2 1 LIG1 0.2500 35 C -4.1842 4.1918 5.5292 C.2 1 LIG1 0.3435 36 C 7.3603 3.5958 0.2721 C.3 1 LIG1 0.0346 37 H 0.1038 0.3124 0.2454 H 1 LIG1 0.0672 38 H -2.5603 -0.6704 3.1422 H 1 LIG1 0.1520 39 H 1.6645 2.7054 1.1734 H 1 LIG1 0.0423 40 H 1.3844 3.2320 2.8189 H 1 LIG1 0.0423 41 H 3.4849 2.7461 3.6527 H 1 LIG1 0.0427 42 H 4.2579 1.2003 3.6405 H 1 LIG1 0.0427 43 H -2.0679 -3.5710 -0.3024 H 1 LIG1 0.0524 44 H -1.5386 -3.6159 1.3739 H 1 LIG1 0.0524 45 H -3.0660 -2.8302 0.9410 H 1 LIG1 0.0524 46 H -5.4381 -0.1566 2.4477 H 1 LIG1 0.0629 47 H 3.5003 -2.8469 2.3684 H 1 LIG1 0.2954 48 H 8.3363 4.0461 0.0868 H 1 LIG1 0.0474 49 H 7.3418 2.5979 -0.1663 H 1 LIG1 0.0474 50 H 6.5924 4.2080 -0.2013 H 1 LIG1 0.0474 51 H -5.3358 7.2065 3.5176 H 1 LIG1 0.1453 52 H -4.2903 6.4484 4.7024 H 1 LIG1 0.1453 53 H -2.7244 3.5735 6.6322 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.6904 -2.1983 3.5342 S.3 1 LIG1 -0.1285 2 S 4.9899 1.6419 3.0679 S.3 1 LIG1 -0.0801 3 S -3.7480 2.0853 5.0972 S.3 1 LIG1 -0.0934 4 S -4.8087 1.8835 2.7180 S.3 1 LIG1 -0.0934 5 O -1.0138 -2.8527 2.3159 O.3 1 LIG1 -0.3492 6 O -0.7051 -0.6690 -0.0100 O.2 1 LIG1 -0.2701 7 O 1.0286 1.9752 0.4064 O.3 1 LIG1 -0.4763 8 O -1.6133 1.4077 2.9094 O.2 1 LIG1 -0.2736 9 O 2.8358 1.0902 -0.6384 O.2 1 LIG1 -0.2437 10 O -3.9013 4.9756 5.9394 O.3 1 LIG1 -0.4770 11 O -6.7976 4.1722 2.2675 O.2 1 LIG1 -0.2701 12 O -5.9615 5.8924 5.8730 O.2 1 LIG1 -0.2449 13 N 0.8198 -0.4400 1.7930 N.am 1 LIG1 -0.2439 14 N -2.1240 -0.8076 2.9891 N.am 1 LIG1 -0.2764 15 N 7.3719 2.9869 3.1164 N.ar 1 LIG1 -0.2233 16 N 7.3029 1.4596 1.5492 N.ar 1 LIG1 -0.1015 17 N 8.5650 3.0270 2.4751 N.ar 1 LIG1 -0.0435 18 N 8.5180 2.1178 1.5453 N.ar 1 LIG1 -0.0222 19 N -6.3651 6.1748 3.0944 N.am 1 LIG1 -0.3251 20 C -0.9157 -1.4322 2.4254 C.3 1 LIG1 0.2425 21 C 0.4017 -0.9944 3.0840 C.3 1 LIG1 0.1322 22 C -0.3437 -0.8021 1.1399 C.2 1 LIG1 0.2746 23 C 2.0463 0.1130 1.4096 C.2 1 LIG1 0.1229 24 C 3.1742 -0.2245 2.0975 C.2 1 LIG1 -0.0211 25 C 3.1597 -1.1461 3.3254 C.3 1 LIG1 0.0197 26 C -2.3946 0.4964 3.1829 C.2 1 LIG1 0.2392 27 C 4.5661 0.3599 1.8510 C.3 1 LIG1 0.0253 28 C 2.0508 1.0760 0.3072 C.2 1 LIG1 0.3514 29 C -2.0876 -3.3471 1.5240 C.3 1 LIG1 0.0396 30 C -3.7671 0.8137 3.7780 C.3 1 LIG1 0.1367 31 C -4.7641 3.0649 4.0320 C.2 1 LIG1 0.0628 32 C 6.6291 2.0343 2.5392 C.ar 1 LIG1 0.2094 33 C -5.3323 4.2935 4.1727 C.2 1 LIG1 0.1397 34 C -6.2242 4.8418 3.1244 C.2 1 LIG1 0.2500 35 C -5.1412 5.1132 5.3865 C.2 1 LIG1 0.3435 36 C 7.0847 3.8801 4.2210 C.3 1 LIG1 0.0346 37 H 0.2940 -0.2362 3.8612 H 1 LIG1 0.0672 38 H -2.8474 -1.4574 3.2596 H 1 LIG1 0.1520 39 H 3.2589 -0.5276 4.2175 H 1 LIG1 0.0423 40 H 4.0277 -1.8052 3.3012 H 1 LIG1 0.0423 41 H 5.2974 -0.4462 1.9168 H 1 LIG1 0.0427 42 H 4.6909 0.7787 0.8568 H 1 LIG1 0.0427 43 H -2.0457 -4.4359 1.5044 H 1 LIG1 0.0524 44 H -3.0570 -3.0638 1.9345 H 1 LIG1 0.0524 45 H -2.0297 -2.9979 0.4931 H 1 LIG1 0.0524 46 H -4.3196 -0.0697 4.1003 H 1 LIG1 0.0629 47 H 1.0071 2.5735 -0.3241 H 1 LIG1 0.2954 48 H 7.9355 4.5340 4.4167 H 1 LIG1 0.0474 49 H 6.2156 4.4925 3.9799 H 1 LIG1 0.0474 50 H 6.8728 3.2969 5.1174 H 1 LIG1 0.0474 51 H -6.9472 6.5964 2.3857 H 1 LIG1 0.1453 52 H -5.9145 6.7476 3.7936 H 1 LIG1 0.1453 53 H -3.7870 5.5211 6.7021 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7746 -0.0608 -0.4513 S.3 1 LIG1 -0.1285 2 S 4.5245 2.4897 1.8474 S.3 1 LIG1 -0.0801 3 S -4.0148 1.4355 4.0130 S.3 1 LIG1 -0.0934 4 S -5.0702 2.4908 1.8692 S.3 1 LIG1 -0.0934 5 O -1.4324 -1.9685 0.4971 O.3 1 LIG1 -0.3492 6 O -0.0775 -2.3832 3.3755 O.2 1 LIG1 -0.2701 7 O 1.7868 -0.1898 4.7117 O.3 1 LIG1 -0.4763 8 O -3.2144 0.5795 0.3016 O.2 1 LIG1 -0.2736 9 O 3.6905 -1.1858 3.9871 O.2 1 LIG1 -0.2437 10 O -3.1646 3.6840 5.8317 O.3 1 LIG1 -0.4770 11 O -6.1444 5.2895 2.5067 O.2 1 LIG1 -0.2701 12 O -4.7861 5.1621 6.3561 O.2 1 LIG1 -0.2449 13 N 0.7832 -0.5613 2.1256 N.am 1 LIG1 -0.2439 14 N -2.3633 -0.4234 2.1408 N.am 1 LIG1 -0.2764 15 N 6.9132 3.7923 2.1364 N.ar 1 LIG1 -0.2233 16 N 7.1650 1.6441 1.7964 N.ar 1 LIG1 -0.1015 17 N 8.2458 3.5469 2.1398 N.ar 1 LIG1 -0.0435 18 N 8.3893 2.2694 1.9375 N.ar 1 LIG1 -0.0222 19 N -5.0617 6.5820 3.9340 N.am 1 LIG1 -0.3251 20 C -1.1735 -1.0078 1.5235 C.3 1 LIG1 0.2425 21 C -0.1141 0.0325 1.1335 C.3 1 LIG1 0.1322 22 C -0.1354 -1.5065 2.5398 C.2 1 LIG1 0.2746 23 C 2.1312 -0.2944 2.3919 C.2 1 LIG1 0.1229 24 C 2.9036 0.2727 1.4217 C.2 1 LIG1 -0.0211 25 C 2.3501 0.6949 0.0535 C.3 1 LIG1 0.0197 26 C -3.2815 0.3179 1.5021 C.2 1 LIG1 0.2392 27 C 4.3634 0.6973 1.5917 C.3 1 LIG1 0.0253 28 C 2.6419 -0.5991 3.7294 C.2 1 LIG1 0.3514 29 C -2.2328 -3.0840 0.8698 C.3 1 LIG1 0.0396 30 C -4.4576 0.8276 2.3388 C.3 1 LIG1 0.1367 31 C -4.6267 3.0122 3.4985 C.2 1 LIG1 0.0628 32 C 6.2837 2.6292 1.9278 C.ar 1 LIG1 0.2094 33 C -4.7384 4.2102 4.1346 C.2 1 LIG1 0.1397 34 C -5.3830 5.3663 3.4689 C.2 1 LIG1 0.2500 35 C -4.2813 4.4061 5.5254 C.2 1 LIG1 0.3435 36 C 6.3975 5.1318 2.3364 C.3 1 LIG1 0.0346 37 H -0.3871 1.0624 1.3713 H 1 LIG1 0.0672 38 H -2.4914 -0.5919 3.1283 H 1 LIG1 0.1520 39 H 3.0795 0.4694 -0.7246 H 1 LIG1 0.0423 40 H 2.2180 1.7769 0.0571 H 1 LIG1 0.0423 41 H 4.8709 0.1900 2.4069 H 1 LIG1 0.0427 42 H 4.9130 0.4171 0.6926 H 1 LIG1 0.0427 43 H -2.3499 -3.7434 0.0101 H 1 LIG1 0.0524 44 H -1.7755 -3.6655 1.6701 H 1 LIG1 0.0524 45 H -3.2300 -2.7776 1.1862 H 1 LIG1 0.0524 46 H -5.2769 0.1102 2.3868 H 1 LIG1 0.0629 47 H 2.1008 -0.4189 5.5727 H 1 LIG1 0.2954 48 H 7.2147 5.8402 2.4786 H 1 LIG1 0.0474 49 H 5.8149 5.4334 1.4657 H 1 LIG1 0.0474 50 H 5.7566 5.1492 3.2182 H 1 LIG1 0.0474 51 H -5.4610 7.4009 3.4994 H 1 LIG1 0.1453 52 H -4.4484 6.6737 4.7312 H 1 LIG1 0.1453 53 H -2.8728 3.8363 6.7172 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.6523 1.6917 3.4583 S.3 1 LIG1 -0.1285 2 S 4.4103 2.1430 3.3035 S.3 1 LIG1 -0.0801 3 S -5.3200 1.0379 3.3999 S.3 1 LIG1 -0.0934 4 S -4.4267 2.0613 1.1794 S.3 1 LIG1 -0.0934 5 O -1.4567 -2.3023 3.4053 O.3 1 LIG1 -0.3492 6 O -0.5906 -1.5292 0.3455 O.2 1 LIG1 -0.2701 7 O 2.5633 -1.7080 1.0587 O.3 1 LIG1 -0.4763 8 O -3.7425 -1.5346 0.8943 O.2 1 LIG1 -0.2736 9 O 3.0293 0.1032 -0.2209 O.2 1 LIG1 -0.2437 10 O -4.0675 2.5628 5.6840 O.3 1 LIG1 -0.4770 11 O -3.5690 4.9719 1.6336 O.2 1 LIG1 -0.2701 12 O -4.3934 4.7957 5.6389 O.2 1 LIG1 -0.2449 13 N 0.4134 -0.2909 2.0967 N.am 1 LIG1 -0.2439 14 N -2.7316 -0.3695 2.5640 N.am 1 LIG1 -0.2764 15 N 6.8684 3.3436 3.3523 N.ar 1 LIG1 -0.2233 16 N 5.7035 3.8892 1.5807 N.ar 1 LIG1 -0.1015 17 N 7.6338 4.1921 2.6240 N.ar 1 LIG1 -0.0435 18 N 6.9368 4.5127 1.5730 N.ar 1 LIG1 -0.0222 19 N -2.6462 5.5563 3.5540 N.am 1 LIG1 -0.3251 20 C -1.4422 -1.0495 2.7145 C.3 1 LIG1 0.2425 21 C -0.3855 -0.1081 3.3085 C.3 1 LIG1 0.1322 22 C -0.5392 -1.0657 1.4649 C.2 1 LIG1 0.2746 23 C 1.5988 0.3357 1.6973 C.2 1 LIG1 0.1229 24 C 1.9196 1.5539 2.2207 C.2 1 LIG1 -0.0211 25 C 1.0673 2.2578 3.2866 C.3 1 LIG1 0.0197 26 C -3.7376 -0.6110 1.7058 C.2 1 LIG1 0.2392 27 C 3.2146 2.3206 1.9460 C.3 1 LIG1 0.0253 28 C 2.4663 -0.3796 0.7590 C.2 1 LIG1 0.3514 29 C -2.1991 -3.3681 2.8309 C.3 1 LIG1 0.0396 30 C -4.9032 0.3811 1.7356 C.3 1 LIG1 0.1367 31 C -4.4896 2.5123 2.8864 C.2 1 LIG1 0.0628 32 C 5.7102 3.1769 2.7018 C.ar 1 LIG1 0.2094 33 C -4.0587 3.6137 3.5580 C.2 1 LIG1 0.1397 34 C -3.4410 4.7500 2.8360 C.2 1 LIG1 0.2500 35 C -4.2084 3.7471 5.0205 C.2 1 LIG1 0.3435 36 C 7.3476 2.7874 4.6019 C.3 1 LIG1 0.0346 37 H 0.0946 -0.5085 4.2030 H 1 LIG1 0.0672 38 H -2.8545 0.4323 3.1662 H 1 LIG1 0.1520 39 H 1.0339 3.3284 3.0837 H 1 LIG1 0.0423 40 H 1.5587 2.1357 4.2519 H 1 LIG1 0.0423 41 H 3.7037 2.0319 1.0207 H 1 LIG1 0.0427 42 H 2.9728 3.3768 1.8238 H 1 LIG1 0.0427 43 H -1.9894 -4.2856 3.3803 H 1 LIG1 0.0524 44 H -3.2711 -3.1879 2.9035 H 1 LIG1 0.0524 45 H -1.9343 -3.5395 1.7875 H 1 LIG1 0.0524 46 H -5.7897 0.0219 1.2124 H 1 LIG1 0.0629 47 H 3.0911 -2.1761 0.4306 H 1 LIG1 0.2954 48 H 8.3525 3.1496 4.8226 H 1 LIG1 0.0474 49 H 6.6798 3.0799 5.4125 H 1 LIG1 0.0474 50 H 7.3706 1.6996 4.5332 H 1 LIG1 0.0474 51 H -2.1877 6.3329 3.1007 H 1 LIG1 0.1453 52 H -2.5322 5.4029 4.5458 H 1 LIG1 0.1453 53 H -4.1431 2.6670 6.6200 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.2656 3.0920 2.1643 S.3 1 LIG1 -0.1285 2 S 5.8064 1.1616 0.9282 S.3 1 LIG1 -0.0801 3 S -4.0285 2.8201 4.5488 S.3 1 LIG1 -0.0934 4 S -4.6814 4.4261 2.5949 S.3 1 LIG1 -0.0934 5 O -1.4775 0.2150 1.0589 O.3 1 LIG1 -0.3492 6 O -0.1198 -0.7545 3.8503 O.2 1 LIG1 -0.2701 7 O 2.3741 -2.0391 2.1584 O.3 1 LIG1 -0.4763 8 O -2.2931 3.1776 1.0946 O.2 1 LIG1 -0.2736 9 O 3.8568 -1.4147 3.7532 O.2 1 LIG1 -0.2437 10 O -6.5124 1.3387 5.4002 O.3 1 LIG1 -0.4770 11 O -7.6649 5.1096 2.7618 O.2 1 LIG1 -0.2701 12 O -8.2630 2.6455 5.9635 O.2 1 LIG1 -0.2449 13 N 1.2391 0.4773 2.3484 N.am 1 LIG1 -0.2439 14 N -1.5997 1.8958 2.8243 N.am 1 LIG1 -0.2764 15 N 8.5163 1.0574 0.5645 N.ar 1 LIG1 -0.2233 16 N 7.9573 1.1692 2.6784 N.ar 1 LIG1 -0.1015 17 N 9.6689 1.0520 1.2772 N.ar 1 LIG1 -0.0435 18 N 9.3306 1.1184 2.5320 N.ar 1 LIG1 -0.0222 19 N -9.1058 3.5772 3.4370 N.am 1 LIG1 -0.3251 20 C -0.7794 0.9510 2.0664 C.3 1 LIG1 0.2425 21 C 0.5613 1.5164 1.5704 C.3 1 LIG1 0.1322 22 C 0.0782 0.0366 2.9530 C.2 1 LIG1 0.2746 23 C 2.6038 0.2621 2.5695 C.2 1 LIG1 0.1229 24 C 3.4739 1.3035 2.4319 C.2 1 LIG1 -0.0211 25 C 3.0334 2.7046 1.9852 C.3 1 LIG1 0.0197 26 C -2.2986 2.9128 2.2965 C.2 1 LIG1 0.2392 27 C 4.9958 1.2084 2.5543 C.3 1 LIG1 0.0253 28 C 3.0345 -1.0992 2.8963 C.2 1 LIG1 0.3514 29 C -2.5947 -0.5479 1.5012 C.3 1 LIG1 0.0396 30 C -3.1103 3.7670 3.2729 C.3 1 LIG1 0.1367 31 C -5.5068 3.4786 3.8375 C.2 1 LIG1 0.0628 32 C 7.4992 1.1283 1.4323 C.ar 1 LIG1 0.2094 33 C -6.8240 3.3291 4.1455 C.2 1 LIG1 0.1397 34 C -7.8660 4.0870 3.4140 C.2 1 LIG1 0.2500 35 C -7.2779 2.4581 5.2486 C.2 1 LIG1 0.3435 36 C 8.5303 0.9931 -0.8832 C.3 1 LIG1 0.0346 37 H 0.6986 1.4071 0.4935 H 1 LIG1 0.0672 38 H -1.6518 1.7510 3.8223 H 1 LIG1 0.1520 39 H 3.3009 2.8290 0.9357 H 1 LIG1 0.0423 40 H 3.5867 3.4605 2.5428 H 1 LIG1 0.0423 41 H 5.3543 2.0798 3.1029 H 1 LIG1 0.0427 42 H 5.3342 0.3518 3.1290 H 1 LIG1 0.0427 43 H -3.0340 -1.0663 0.6492 H 1 LIG1 0.0524 44 H -2.3089 -1.3029 2.2336 H 1 LIG1 0.0524 45 H -3.3701 0.0836 1.9357 H 1 LIG1 0.0524 46 H -2.5166 4.5615 3.7253 H 1 LIG1 0.0629 47 H 2.6262 -2.9181 2.3953 H 1 LIG1 0.2954 48 H 9.5546 0.9437 -1.2550 H 1 LIG1 0.0474 49 H 7.9900 0.1063 -1.2153 H 1 LIG1 0.0474 50 H 8.0472 1.8800 -1.2936 H 1 LIG1 0.0474 51 H -9.8453 4.0482 2.9369 H 1 LIG1 0.1453 52 H -9.3014 2.7450 3.9750 H 1 LIG1 0.1453 53 H -6.8276 0.7819 6.0953 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.1352 -1.0219 4.6365 S.3 1 LIG1 -0.1285 2 S 5.8952 1.6541 2.5040 S.3 1 LIG1 -0.0801 3 S -4.9971 2.0566 4.8006 S.3 1 LIG1 -0.0934 4 S -3.8636 3.7913 3.2091 S.3 1 LIG1 -0.0934 5 O -0.8099 -1.4372 4.0487 O.3 1 LIG1 -0.3492 6 O -0.5454 -0.2518 1.0612 O.2 1 LIG1 -0.2701 7 O 1.6366 1.9557 0.3294 O.3 1 LIG1 -0.4763 8 O -3.0822 0.7726 2.6050 O.2 1 LIG1 -0.2736 9 O 3.0622 0.4108 -0.5202 O.2 1 LIG1 -0.2437 10 O -7.9453 2.0105 4.1747 O.3 1 LIG1 -0.4770 11 O -5.9233 5.8760 2.3067 O.2 1 LIG1 -0.2701 12 O -8.9835 4.0116 4.2554 O.2 1 LIG1 -0.2449 13 N 1.2751 0.2302 2.4957 N.am 1 LIG1 -0.2439 14 N -1.3578 0.9611 4.0711 N.am 1 LIG1 -0.2764 15 N 8.4488 2.3784 1.8403 N.ar 1 LIG1 -0.2233 16 N 7.8398 0.4967 0.9013 N.ar 1 LIG1 -0.1015 17 N 9.5001 1.9494 1.1007 N.ar 1 LIG1 -0.0435 18 N 9.1325 0.8315 0.5452 N.ar 1 LIG1 -0.0222 19 N -8.0057 5.2496 1.9145 N.am 1 LIG1 -0.3251 20 C -0.4646 -0.1155 3.6207 C.3 1 LIG1 0.2425 21 C 1.0012 0.2163 3.9327 C.3 1 LIG1 0.1322 22 C -0.0249 -0.0706 2.1414 C.2 1 LIG1 0.2746 23 C 2.4910 0.3493 1.8128 C.2 1 LIG1 0.1229 24 C 3.6500 0.0173 2.4500 C.2 1 LIG1 -0.0211 25 C 3.6979 -0.4303 3.9176 C.3 1 LIG1 0.0197 26 C -2.5596 1.3100 3.5809 C.2 1 LIG1 0.2392 27 C 5.0550 0.1741 1.8655 C.3 1 LIG1 0.0253 28 C 2.4629 0.8753 0.4470 C.2 1 LIG1 0.3514 29 C -2.0518 -1.9756 3.6171 C.3 1 LIG1 0.0396 30 C -3.2769 2.4481 4.3077 C.3 1 LIG1 0.1367 31 C -5.4995 3.3724 3.7312 C.2 1 LIG1 0.0628 32 C 7.4607 1.4855 1.7031 C.ar 1 LIG1 0.2094 33 C -6.7167 3.8977 3.4238 C.2 1 LIG1 0.1397 34 C -6.8312 5.0800 2.5385 C.2 1 LIG1 0.2500 35 C -7.9704 3.3626 3.9927 C.2 1 LIG1 0.3435 36 C 8.5204 3.6105 2.6001 C.3 1 LIG1 0.0346 37 H 1.1487 1.1915 4.4009 H 1 LIG1 0.0672 38 H -1.0313 1.4818 4.8718 H 1 LIG1 0.1520 39 H 4.0485 0.4082 4.5195 H 1 LIG1 0.0423 40 H 4.4297 -1.2297 4.0352 H 1 LIG1 0.0423 41 H 5.6407 -0.7071 2.1294 H 1 LIG1 0.0427 42 H 5.0720 0.2140 0.7804 H 1 LIG1 0.0427 43 H -2.1040 -3.0253 3.9049 H 1 LIG1 0.0524 44 H -2.8915 -1.4696 4.0923 H 1 LIG1 0.0524 45 H -2.1699 -1.9241 2.5348 H 1 LIG1 0.0524 46 H -2.7151 2.8537 5.1499 H 1 LIG1 0.0629 47 H 1.5873 2.2699 -0.5601 H 1 LIG1 0.2954 48 H 9.4942 4.0846 2.4712 H 1 LIG1 0.0474 49 H 7.7448 4.2964 2.2587 H 1 LIG1 0.0474 50 H 8.3677 3.3972 3.6583 H 1 LIG1 0.0474 51 H -8.1253 6.0298 1.2854 H 1 LIG1 0.1453 52 H -8.7715 4.6165 2.0957 H 1 LIG1 0.1453 53 H -8.7609 1.6806 4.5188 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9984 0.6464 -0.2230 S.3 1 LIG1 -0.1285 2 S 5.7962 1.4936 1.2308 S.3 1 LIG1 -0.0801 3 S -3.8869 2.8852 4.4817 S.3 1 LIG1 -0.0934 4 S -4.4643 4.4080 2.4395 S.3 1 LIG1 -0.0934 5 O -1.5893 -0.1321 1.2315 O.3 1 LIG1 -0.3492 6 O -0.0431 -0.9437 3.9205 O.2 1 LIG1 -0.2701 7 O 2.7519 0.3218 4.7294 O.3 1 LIG1 -0.4763 8 O -2.1646 2.9386 1.0052 O.2 1 LIG1 -0.2736 9 O 3.9286 -1.4090 3.8569 O.2 1 LIG1 -0.2437 10 O -6.4416 1.5921 5.4253 O.3 1 LIG1 -0.4770 11 O -7.4053 5.2609 2.5756 O.2 1 LIG1 -0.2701 12 O -8.1160 3.0219 5.9168 O.2 1 LIG1 -0.2449 13 N 1.2498 0.2963 2.3669 N.am 1 LIG1 -0.2439 14 N -1.5233 1.7296 2.8053 N.am 1 LIG1 -0.2764 15 N 8.5184 1.6903 1.0372 N.ar 1 LIG1 -0.2233 16 N 7.8154 -0.3789 0.9043 N.ar 1 LIG1 -0.1015 17 N 9.6160 0.9111 0.8810 N.ar 1 LIG1 -0.0435 18 N 9.1923 -0.3168 0.8028 N.ar 1 LIG1 -0.0222 19 N -8.9227 3.8508 3.3433 N.am 1 LIG1 -0.3251 20 C -0.7923 0.6798 2.0972 C.3 1 LIG1 0.2425 21 C 0.5118 1.1675 1.4509 C.3 1 LIG1 0.1322 22 C 0.1146 -0.1604 3.0084 C.2 1 LIG1 0.2746 23 C 2.6144 -0.0126 2.4100 C.2 1 LIG1 0.1229 24 C 3.3694 0.1400 1.2846 C.2 1 LIG1 -0.0211 25 C 2.8061 0.6978 -0.0299 C.3 1 LIG1 0.0197 26 C -2.1711 2.7492 2.2211 C.2 1 LIG1 0.2392 27 C 4.8814 -0.0768 1.2002 C.3 1 LIG1 0.0253 28 C 3.1815 -0.4480 3.6871 C.2 1 LIG1 0.3514 29 C -2.7006 -0.7861 1.8333 C.3 1 LIG1 0.0396 30 C -2.9270 3.7035 3.1487 C.3 1 LIG1 0.1367 31 C -5.3320 3.5803 3.7377 C.2 1 LIG1 0.0628 32 C 7.4461 0.8888 1.0483 C.ar 1 LIG1 0.2094 33 C -6.6533 3.5205 4.0580 C.2 1 LIG1 0.1397 34 C -7.6574 4.2903 3.2869 C.2 1 LIG1 0.2500 35 C -7.1467 2.7407 5.2112 C.2 1 LIG1 0.3435 36 C 8.6328 3.1300 1.1584 C.3 1 LIG1 0.0346 37 H 0.7232 2.2265 1.6102 H 1 LIG1 0.0672 38 H -1.5729 1.6485 3.8108 H 1 LIG1 0.1520 39 H 3.2358 0.1574 -0.8736 H 1 LIG1 0.0423 40 H 3.1251 1.7358 -0.1256 H 1 LIG1 0.0423 41 H 5.2731 -0.7143 1.9873 H 1 LIG1 0.0427 42 H 5.1053 -0.5990 0.2695 H 1 LIG1 0.0427 43 H -3.2156 -1.3821 1.0803 H 1 LIG1 0.0524 44 H -2.3937 -1.4601 2.6329 H 1 LIG1 0.0524 45 H -3.4206 -0.0726 2.2351 H 1 LIG1 0.0524 46 H -2.2875 4.4891 3.5514 H 1 LIG1 0.0629 47 H 3.0903 0.0179 5.5573 H 1 LIG1 0.2954 48 H 9.6780 3.4376 1.1049 H 1 LIG1 0.0474 49 H 8.0807 3.6103 0.3504 H 1 LIG1 0.0474 50 H 8.2179 3.4507 2.1142 H 1 LIG1 0.0474 51 H -9.6387 4.3315 2.8188 H 1 LIG1 0.1453 52 H -9.1598 3.0631 3.9294 H 1 LIG1 0.1453 53 H -6.7824 1.0941 6.1521 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE CEFOTETAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3438 1.3308 4.4475 S.3 1 LIG1 -0.1285 2 S 5.1621 1.7052 2.8634 S.3 1 LIG1 -0.0801 3 S -5.5651 1.2967 2.8295 S.3 1 LIG1 -0.0934 4 S -3.8251 2.0055 4.6441 S.3 1 LIG1 -0.0934 5 O -0.8076 -2.4931 3.6196 O.3 1 LIG1 -0.3492 6 O -0.8451 -0.8895 0.7626 O.2 1 LIG1 -0.2701 7 O 2.3451 -1.3401 0.3885 O.3 1 LIG1 -0.4763 8 O -3.6290 -1.0409 2.2059 O.2 1 LIG1 -0.2736 9 O 2.6128 0.7434 -0.4609 O.2 1 LIG1 -0.2437 10 O -6.2573 3.7419 1.2056 O.3 1 LIG1 -0.4770 11 O -4.0878 4.9980 5.2327 O.2 1 LIG1 -0.2701 12 O -6.9958 5.5060 2.4024 O.2 1 LIG1 -0.2449 13 N 0.7588 -0.2205 2.3700 N.am 1 LIG1 -0.2439 14 N -2.1109 -0.4089 3.7706 N.am 1 LIG1 -0.2764 15 N 7.6389 2.7944 2.4574 N.ar 1 LIG1 -0.2233 16 N 6.0727 3.8289 1.3302 N.ar 1 LIG1 -0.1015 17 N 8.2435 3.7935 1.7699 N.ar 1 LIG1 -0.0435 18 N 7.3083 4.4043 1.1023 N.ar 1 LIG1 -0.0222 19 N -4.6135 6.4046 3.6129 N.am 1 LIG1 -0.3251 20 C -0.8950 -1.0967 3.3185 C.3 1 LIG1 0.2425 21 C 0.3748 -0.3642 3.7743 C.3 1 LIG1 0.1322 22 C -0.4151 -0.7659 1.8896 C.2 1 LIG1 0.2746 23 C 1.8332 0.4683 1.7967 C.2 1 LIG1 0.1229 24 C 2.4173 1.4882 2.4888 C.2 1 LIG1 -0.0211 25 C 1.9895 1.8873 3.9085 C.3 1 LIG1 0.0197 26 C -3.3390 -0.4152 3.2245 C.2 1 LIG1 0.2392 27 C 3.6482 2.2746 2.0341 C.3 1 LIG1 0.0253 28 C 2.3092 0.0212 0.4858 C.2 1 LIG1 0.3514 29 C -1.7704 -3.3605 3.0379 C.3 1 LIG1 0.0396 30 C -4.4083 0.4119 3.9432 C.3 1 LIG1 0.1367 31 C -4.9527 2.7966 3.5376 C.2 1 LIG1 0.0628 32 C 6.3309 2.8368 2.1749 C.ar 1 LIG1 0.2094 33 C -5.2539 4.1067 3.3251 C.2 1 LIG1 0.1397 34 C -4.6270 5.1726 4.1417 C.2 1 LIG1 0.2500 35 C -6.2508 4.5289 2.3203 C.2 1 LIG1 0.3435 36 C 8.3999 1.9072 3.3142 C.3 1 LIG1 0.0346 37 H 1.0574 -0.9981 4.3427 H 1 LIG1 0.0672 38 H -1.9939 0.1609 4.5964 H 1 LIG1 0.1520 39 H 2.0108 2.9727 4.0082 H 1 LIG1 0.0423 40 H 2.7243 1.4925 4.6102 H 1 LIG1 0.0423 41 H 3.8137 2.2423 0.9616 H 1 LIG1 0.0427 42 H 3.4922 3.3282 2.2675 H 1 LIG1 0.0427 43 H -1.4856 -4.3935 3.2362 H 1 LIG1 0.0524 44 H -2.7565 -3.2094 3.4757 H 1 LIG1 0.0524 45 H -1.8361 -3.2377 1.9568 H 1 LIG1 0.0524 46 H -4.9521 -0.1680 4.6889 H 1 LIG1 0.0629 47 H 2.6148 -1.6277 -0.4699 H 1 LIG1 0.2954 48 H 9.4575 2.1738 3.2997 H 1 LIG1 0.0474 49 H 8.0304 1.9806 4.3373 H 1 LIG1 0.0474 50 H 8.2891 0.8796 2.9675 H 1 LIG1 0.0474 51 H -4.1802 7.1595 4.1241 H 1 LIG1 0.1453 52 H -5.0602 6.5789 2.7239 H 1 LIG1 0.1453 53 H -6.8852 4.0352 0.5637 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 25 1 3 2 27 1 4 2 32 1 5 3 30 1 6 3 31 1 7 4 30 1 8 4 31 1 9 5 29 1 10 5 20 1 11 6 22 2 12 7 28 1 13 7 47 1 14 8 26 2 15 9 28 2 16 10 35 1 17 10 53 1 18 11 34 2 19 12 35 2 20 13 21 1 21 13 22 am 22 13 23 1 23 14 26 am 24 14 38 1 25 14 20 1 26 15 17 ar 27 15 32 ar 28 15 36 1 29 16 18 ar 30 16 32 ar 31 17 18 ar 32 19 34 am 33 19 51 1 34 19 52 1 35 20 21 1 36 20 22 1 37 21 37 1 38 23 24 2 39 23 28 1 40 24 25 1 41 24 27 1 42 25 39 1 43 25 40 1 44 26 30 1 45 27 41 1 46 27 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 31 33 2 52 33 34 1 53 33 35 1 54 36 48 1 55 36 49 1 56 36 50 1 @MOLECULE EQUILIN 40 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7148 1.3144 -0.3753 C.3 1 LIG1 -0.0523 2 C 0.2788 -0.1379 -0.0454 C.3 1 LIG1 0.0327 3 C 0.7593 -0.6386 1.3219 C.3 1 LIG1 -0.0069 4 C -1.2569 -0.2784 -0.0894 C.3 1 LIG1 -0.0395 5 C 1.0794 -1.0852 -0.9338 C.2 1 LIG1 0.1398 6 C 0.2068 0.2246 2.4400 C.2 1 LIG1 -0.0617 7 C 2.2676 -0.8804 1.1671 C.3 1 LIG1 -0.0389 8 C -1.9163 0.5204 1.0659 C.3 1 LIG1 -0.0416 9 O 0.7373 -1.4563 -2.0549 O.2 1 LIG1 -0.2968 10 C 2.3770 -1.5038 -0.2404 C.3 1 LIG1 0.0070 11 C -1.3225 0.2131 2.4731 C.3 1 LIG1 0.0058 12 C 0.9562 0.9432 3.2911 C.2 1 LIG1 -0.0796 13 C -1.9406 1.0759 3.5749 C.ar 1 LIG1 -0.0366 14 C 0.3814 1.8361 4.3671 C.3 1 LIG1 -0.0088 15 C -1.1360 1.8402 4.4591 C.ar 1 LIG1 -0.0364 16 C -3.3445 1.0913 3.7368 C.ar 1 LIG1 -0.0543 17 C -1.7437 2.6213 5.4645 C.ar 1 LIG1 -0.0164 18 C -3.9446 1.8715 4.7428 C.ar 1 LIG1 -0.0199 19 C -3.1435 2.6408 5.6062 C.ar 1 LIG1 0.1171 20 O -3.7193 3.3996 6.5831 O.3 1 LIG1 -0.5068 21 H -1.5986 -0.8128 2.7208 H 1 LIG1 0.0394 22 H 0.3235 -1.6246 1.5062 H 1 LIG1 0.0355 23 H 0.2731 1.6482 -1.3149 H 1 LIG1 0.0239 24 H 0.4092 2.0249 0.3922 H 1 LIG1 0.0239 25 H 1.7961 1.4138 -0.4793 H 1 LIG1 0.0239 26 H -1.6448 0.0686 -1.0479 H 1 LIG1 0.0275 27 H -1.5399 -1.3293 -0.0107 H 1 LIG1 0.0275 28 H 2.8308 0.0525 1.2084 H 1 LIG1 0.0275 29 H 2.6570 -1.5424 1.9411 H 1 LIG1 0.0275 30 H -1.8180 1.5875 0.8652 H 1 LIG1 0.0274 31 H -2.9871 0.3188 1.0540 H 1 LIG1 0.0274 32 H 2.4178 -2.5918 -0.1872 H 1 LIG1 0.0342 33 H 3.2528 -1.1460 -0.7818 H 1 LIG1 0.0342 34 H 2.0332 0.9247 3.2205 H 1 LIG1 0.0575 35 H 0.7911 1.5237 5.3282 H 1 LIG1 0.0356 36 H 0.7253 2.8553 4.1888 H 1 LIG1 0.0356 37 H -3.9747 0.4995 3.0900 H 1 LIG1 0.0622 38 H -1.1312 3.2060 6.1355 H 1 LIG1 0.0657 39 H -5.0195 1.8738 4.8486 H 1 LIG1 0.0654 40 H -4.6621 3.3401 6.5929 H 1 LIG1 0.2921 @BOND 1 1 23 1 2 1 24 1 3 1 25 1 4 1 2 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 6 1 9 3 7 1 10 3 22 1 11 4 8 1 12 4 26 1 13 4 27 1 14 5 9 2 15 5 10 1 16 6 11 1 17 6 12 2 18 7 10 1 19 7 28 1 20 7 29 1 21 8 11 1 22 8 30 1 23 8 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 21 1 28 12 14 1 29 12 34 1 30 13 15 ar 31 13 16 ar 32 14 15 1 33 14 35 1 34 14 36 1 35 15 17 ar 36 16 18 ar 37 16 37 1 38 17 19 ar 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 20 1 43 20 40 1 @MOLECULE EQUILIN 40 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2610 1.5784 -0.9889 C.3 1 LIG1 -0.0523 2 C 0.3382 0.2647 -0.1825 C.3 1 LIG1 0.0327 3 C 1.1790 0.4262 1.1069 C.3 1 LIG1 -0.0069 4 C -1.0779 -0.2975 0.1129 C.3 1 LIG1 -0.0395 5 C 1.1560 -0.7943 -0.9256 C.2 1 LIG1 0.1398 6 C 0.4023 1.0342 2.2701 C.2 1 LIG1 -0.0617 7 C 1.7946 -0.9543 1.3891 C.3 1 LIG1 -0.0389 8 C -1.7969 0.4410 1.2543 C.3 1 LIG1 -0.0416 9 O 1.0635 -1.0243 -2.1303 O.2 1 LIG1 -0.2968 10 C 2.0922 -1.5489 0.0078 C.3 1 LIG1 0.0070 11 C -0.9620 0.4150 2.5488 C.3 1 LIG1 0.0058 12 C 0.8571 2.1037 2.9439 C.2 1 LIG1 -0.0796 13 C -1.7114 1.0122 3.7396 C.ar 1 LIG1 -0.0366 14 C 0.0961 2.8009 4.0493 C.3 1 LIG1 -0.0088 15 C -1.2126 2.1379 4.4415 C.ar 1 LIG1 -0.0364 16 C -2.9183 0.4139 4.1654 C.ar 1 LIG1 -0.0543 17 C -1.9331 2.6594 5.5365 C.ar 1 LIG1 -0.0164 18 C -3.6324 0.9371 5.2597 C.ar 1 LIG1 -0.0199 19 C -3.1409 2.0636 5.9448 C.ar 1 LIG1 0.1171 20 O -3.8289 2.5758 7.0059 O.3 1 LIG1 -0.5068 21 H -0.7844 -0.6269 2.8159 H 1 LIG1 0.0394 22 H 2.0118 1.0973 0.8848 H 1 LIG1 0.0355 23 H -0.1826 2.3797 -0.3977 H 1 LIG1 0.0239 24 H -0.3444 1.4606 -1.8884 H 1 LIG1 0.0239 25 H 1.2496 1.9167 -1.3025 H 1 LIG1 0.0239 26 H -1.6919 -0.2558 -0.7878 H 1 LIG1 0.0275 27 H -1.0200 -1.3548 0.3784 H 1 LIG1 0.0275 28 H 2.6932 -0.8780 2.0020 H 1 LIG1 0.0275 29 H 1.0937 -1.6011 1.9171 H 1 LIG1 0.0275 30 H -2.0039 1.4722 0.9658 H 1 LIG1 0.0274 31 H -2.7663 -0.0309 1.4136 H 1 LIG1 0.0274 32 H 1.9123 -2.6235 -0.0258 H 1 LIG1 0.0342 33 H 3.1229 -1.3561 -0.2903 H 1 LIG1 0.0342 34 H 1.8143 2.5338 2.6878 H 1 LIG1 0.0575 35 H 0.7398 2.8539 4.9279 H 1 LIG1 0.0356 36 H -0.1066 3.8261 3.7382 H 1 LIG1 0.0356 37 H -3.3036 -0.4550 3.6527 H 1 LIG1 0.0622 38 H -1.5547 3.5197 6.0694 H 1 LIG1 0.0657 39 H -4.5554 0.4694 5.5695 H 1 LIG1 0.0654 40 H -4.6236 2.1021 7.1975 H 1 LIG1 0.2921 @BOND 1 1 23 1 2 1 24 1 3 1 25 1 4 1 2 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 6 1 9 3 7 1 10 3 22 1 11 4 8 1 12 4 26 1 13 4 27 1 14 5 9 2 15 5 10 1 16 6 11 1 17 6 12 2 18 7 10 1 19 7 28 1 20 7 29 1 21 8 11 1 22 8 30 1 23 8 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 21 1 28 12 14 1 29 12 34 1 30 13 15 ar 31 13 16 ar 32 14 15 1 33 14 35 1 34 14 36 1 35 15 17 ar 36 16 18 ar 37 16 37 1 38 17 19 ar 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 20 1 43 20 40 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3576 1.4597 -0.8992 C.3 1 LIG1 0.0538 2 C -0.5169 -0.0670 -1.1298 C.3 1 LIG1 0.1014 3 N 0.9932 1.8239 -0.4388 N.ar 1 LIG1 -0.3195 4 C -1.8914 -0.6395 -0.6812 C.3 1 LIG1 0.1106 5 O -0.3516 -0.2941 -2.5162 O.3 1 LIG1 -0.3874 6 C 1.9046 2.2911 -1.4189 C.ar 1 LIG1 0.0694 7 C 1.3302 1.6643 0.9130 C.ar 1 LIG1 0.1705 8 C -1.9814 -2.1899 -0.7901 C.3 1 LIG1 0.1073 9 O -2.0855 -0.2782 0.6729 O.3 1 LIG1 -0.3865 10 C 3.1872 2.6914 -0.9519 C.ar 1 LIG1 0.0886 11 C 1.6334 2.3738 -2.8088 C.ar 1 LIG1 -0.0329 12 C 2.7308 2.1193 1.2667 C.ar 1 LIG1 0.1712 13 N 0.5139 1.1685 1.7999 N.ar 1 LIG1 -0.1733 14 C -3.1986 -2.8291 -0.0717 C.3 1 LIG1 0.0875 15 O -2.0549 -2.5570 -2.1538 O.3 1 LIG1 -0.3868 16 N 3.5462 2.5975 0.4047 N.ar 1 LIG1 -0.2368 17 C 4.1480 3.1814 -1.8578 C.ar 1 LIG1 -0.0311 18 C 2.6003 2.8616 -3.7126 C.ar 1 LIG1 -0.0455 19 C 3.1049 1.9663 2.7205 C.ar 1 LIG1 0.2817 20 C 0.8992 1.0281 3.1394 C.ar 1 LIG1 0.3505 21 O -2.8221 -3.6746 1.0074 O.3 1 LIG1 -0.2841 22 C 3.8647 3.2730 -3.2342 C.ar 1 LIG1 -0.0454 23 C 2.2656 2.9343 -5.1924 C.3 1 LIG1 -0.0394 24 O 4.2068 2.3035 3.1521 O.2 1 LIG1 -0.2653 25 N 2.1432 1.4312 3.5051 N.ar 1 LIG1 -0.2717 26 O 0.1510 0.5574 3.9918 O.2 1 LIG1 -0.2446 27 P -2.0894 -3.1250 2.3540 P.3 1 LIG1 0.4724 28 C 4.9272 3.8048 -4.1799 C.3 1 LIG1 -0.0394 29 O -0.7867 -2.4261 2.1650 O.2 1 LIG1 -0.2275 30 O -3.2604 -2.2540 3.0586 O.3 1 LIG1 -0.3026 31 O -2.0435 -4.4505 3.2848 O.3 1 LIG1 -0.3026 32 H -0.6985 2.0392 -1.7546 H 1 LIG1 0.0519 33 H -1.0496 1.7909 -0.1251 H 1 LIG1 0.0519 34 H 0.2693 -0.6087 -0.6012 H 1 LIG1 0.0638 35 H -2.6974 -0.1780 -1.2539 H 1 LIG1 0.0646 36 H -1.0112 0.1971 -2.9827 H 1 LIG1 0.2100 37 H -1.0636 -2.6375 -0.4091 H 1 LIG1 0.0643 38 H -1.3962 -0.6687 1.1942 H 1 LIG1 0.2100 39 H 0.6891 2.0613 -3.2220 H 1 LIG1 0.0641 40 H -3.9015 -2.0745 0.2821 H 1 LIG1 0.0592 41 H -3.7722 -3.4508 -0.7608 H 1 LIG1 0.0592 42 H -1.3093 -2.1787 -2.5987 H 1 LIG1 0.2100 43 H 5.1174 3.4842 -1.4888 H 1 LIG1 0.0642 44 H 1.2564 2.5740 -5.3934 H 1 LIG1 0.0278 45 H 2.3298 3.9629 -5.5481 H 1 LIG1 0.0278 46 H 2.9589 2.3235 -5.7710 H 1 LIG1 0.0278 47 H 2.3771 1.3161 4.4801 H 1 LIG1 0.1735 48 H 4.5647 4.6897 -4.7034 H 1 LIG1 0.0278 49 H 5.8349 4.0825 -3.6434 H 1 LIG1 0.0278 50 H 5.1936 3.0490 -4.9190 H 1 LIG1 0.0278 51 H -3.9751 -2.0434 2.4782 H 1 LIG1 0.2220 52 H -2.5740 -4.3799 4.0629 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0744 1.6049 0.3308 C.3 1 LIG1 0.0538 2 C 0.0332 0.0631 0.2255 C.3 1 LIG1 0.1014 3 N 1.4424 2.1440 0.2824 N.ar 1 LIG1 -0.3195 4 C -1.2823 -0.4582 -0.4071 C.3 1 LIG1 0.1106 5 O 0.1785 -0.4997 1.5164 O.3 1 LIG1 -0.3874 6 C 1.9907 2.3542 -1.0075 C.ar 1 LIG1 0.0694 7 C 2.1401 2.4028 1.4688 C.ar 1 LIG1 0.1705 8 C -1.3703 -1.9992 -0.5464 C.3 1 LIG1 0.1073 9 O -2.3673 0.0088 0.3738 O.3 1 LIG1 -0.3865 10 C 3.2794 2.9522 -1.0598 C.ar 1 LIG1 0.0886 11 C 1.3552 1.9976 -2.2245 C.ar 1 LIG1 -0.0329 12 C 3.5042 3.0311 1.2647 C.ar 1 LIG1 0.1712 13 N 1.6641 2.1357 2.6521 N.ar 1 LIG1 -0.1733 14 C -2.6405 -2.4666 -1.2941 C.3 1 LIG1 0.0875 15 O -0.2611 -2.4620 -1.2923 O.3 1 LIG1 -0.3868 16 N 3.9885 3.2867 0.1080 N.ar 1 LIG1 -0.2368 17 C 3.8887 3.2056 -2.3040 C.ar 1 LIG1 -0.0311 18 C 1.9717 2.2493 -3.4677 C.ar 1 LIG1 -0.0455 19 C 4.2630 3.3370 2.5323 C.ar 1 LIG1 0.2817 20 C 2.4021 2.4251 3.8081 C.ar 1 LIG1 0.3505 21 O -3.0569 -3.7456 -0.8480 O.3 1 LIG1 -0.2841 22 C 3.2447 2.8623 -3.5089 C.ar 1 LIG1 -0.0454 23 C 1.2548 1.8530 -4.7468 C.3 1 LIG1 -0.0394 24 O 5.3790 3.8548 2.5189 O.2 1 LIG1 -0.2653 25 N 3.6263 2.9976 3.6750 N.ar 1 LIG1 -0.2717 26 O 1.9803 2.1797 4.9348 O.2 1 LIG1 -0.2446 27 P -3.9170 -3.9209 0.5217 P.3 1 LIG1 0.4724 28 C 3.9349 3.1495 -4.8306 C.3 1 LIG1 -0.0394 29 O -3.4996 -3.0845 1.6814 O.2 1 LIG1 -0.2275 30 O -5.4347 -3.6912 0.0017 O.3 1 LIG1 -0.3026 31 O -3.8777 -5.5242 0.7539 O.3 1 LIG1 -0.3026 32 H -0.5225 2.0615 -0.4578 H 1 LIG1 0.0519 33 H -0.4401 1.9258 1.2379 H 1 LIG1 0.0519 34 H 0.8710 -0.2736 -0.3858 H 1 LIG1 0.0638 35 H -1.3861 -0.0176 -1.3997 H 1 LIG1 0.0646 36 H 0.9326 -0.1087 1.9324 H 1 LIG1 0.2100 37 H -1.3216 -2.4541 0.4423 H 1 LIG1 0.0643 38 H -2.2604 -0.3290 1.2514 H 1 LIG1 0.2100 39 H 0.3898 1.5178 -2.2364 H 1 LIG1 0.0641 40 H -3.4684 -1.7770 -1.1255 H 1 LIG1 0.0592 41 H -2.4852 -2.4839 -2.3737 H 1 LIG1 0.0592 42 H 0.5200 -2.3358 -0.7752 H 1 LIG1 0.2100 43 H 4.8673 3.6632 -2.3307 H 1 LIG1 0.0642 44 H 0.2914 1.3869 -4.5381 H 1 LIG1 0.0278 45 H 1.0738 2.7290 -5.3699 H 1 LIG1 0.0278 46 H 1.8535 1.1410 -5.3152 H 1 LIG1 0.0278 47 H 4.1201 3.1916 4.5336 H 1 LIG1 0.1735 48 H 3.3243 3.8116 -5.4449 H 1 LIG1 0.0278 49 H 4.9011 3.6316 -4.6788 H 1 LIG1 0.0278 50 H 4.1057 2.2243 -5.3814 H 1 LIG1 0.0278 51 H -5.4846 -3.4180 -0.9011 H 1 LIG1 0.2220 52 H -4.7252 -5.9343 0.6801 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4827 2.1181 -0.3820 C.3 1 LIG1 0.0538 2 C -0.9023 0.6746 -0.7542 C.3 1 LIG1 0.1014 3 N 0.9592 2.2744 -0.1258 N.ar 1 LIG1 -0.3195 4 C -0.7337 -0.3693 0.3850 C.3 1 LIG1 0.1106 5 O -2.2501 0.7336 -1.1751 O.3 1 LIG1 -0.3874 6 C 1.7913 2.3820 -1.2689 C.ar 1 LIG1 0.0694 7 C 1.4487 2.2840 1.1878 C.ar 1 LIG1 0.1705 8 C -0.9204 -1.8598 -0.0021 C.3 1 LIG1 0.1073 9 O -1.5692 -0.0422 1.4800 O.3 1 LIG1 -0.3865 10 C 3.1866 2.5152 -1.0296 C.ar 1 LIG1 0.0886 11 C 1.3309 2.3635 -2.6108 C.ar 1 LIG1 -0.0329 12 C 2.9533 2.4302 1.2934 C.ar 1 LIG1 0.1712 13 N 0.6838 2.1742 2.2375 N.ar 1 LIG1 -0.1733 14 C -2.3041 -2.2251 -0.5821 C.3 1 LIG1 0.0875 15 O 0.0689 -2.2055 -0.9522 O.3 1 LIG1 -0.3868 16 N 3.7169 2.5353 0.2724 N.ar 1 LIG1 -0.2368 17 C 4.0808 2.6284 -2.1119 C.ar 1 LIG1 -0.0311 18 C 2.2306 2.4753 -3.6912 C.ar 1 LIG1 -0.0455 19 C 3.4980 2.4420 2.7003 C.ar 1 LIG1 0.2817 20 C 1.2253 2.1846 3.5299 C.ar 1 LIG1 0.3505 21 O -2.6042 -3.5979 -0.3931 O.3 1 LIG1 -0.2841 22 C 3.6150 2.6099 -3.4410 C.ar 1 LIG1 -0.0454 23 C 1.6939 2.4479 -5.1119 C.3 1 LIG1 -0.0394 24 O 4.7001 2.5565 2.9364 O.2 1 LIG1 -0.2653 25 N 2.5689 2.3162 3.6736 N.ar 1 LIG1 -0.2717 26 O 0.5266 2.0780 4.5339 O.2 1 LIG1 -0.2446 27 P -3.1930 -4.1556 1.0171 P.3 1 LIG1 0.4724 28 C 4.6104 2.7335 -4.5811 C.3 1 LIG1 -0.0394 29 O -2.5008 -3.7032 2.2556 O.2 1 LIG1 -0.2275 30 O -4.7633 -3.7691 0.9084 O.3 1 LIG1 -0.3026 31 O -3.2208 -5.7571 0.7706 O.3 1 LIG1 -0.3026 32 H -0.7894 2.8171 -1.1596 H 1 LIG1 0.0519 33 H -1.0639 2.4467 0.4799 H 1 LIG1 0.0519 34 H -0.3195 0.3496 -1.6155 H 1 LIG1 0.0638 35 H 0.2861 -0.2906 0.7609 H 1 LIG1 0.0646 36 H -2.7859 0.9246 -0.4195 H 1 LIG1 0.2100 37 H -0.7267 -2.4574 0.8876 H 1 LIG1 0.0643 38 H -1.2615 0.7668 1.8621 H 1 LIG1 0.2100 39 H 0.2839 2.2582 -2.8465 H 1 LIG1 0.0641 40 H -3.0852 -1.6471 -0.0867 H 1 LIG1 0.0592 41 H -2.3658 -1.9818 -1.6434 H 1 LIG1 0.0592 42 H 0.9185 -2.1302 -0.5452 H 1 LIG1 0.2100 43 H 5.1387 2.7294 -1.9160 H 1 LIG1 0.0642 44 H 0.6095 2.3355 -5.1284 H 1 LIG1 0.0278 45 H 1.9414 3.3739 -5.6313 H 1 LIG1 0.0278 46 H 2.1241 1.6137 -5.6664 H 1 LIG1 0.0278 47 H 2.9148 2.3200 4.6218 H 1 LIG1 0.1735 48 H 4.3893 3.6116 -5.1881 H 1 LIG1 0.0278 49 H 5.6309 2.8322 -4.2099 H 1 LIG1 0.0278 50 H 4.5711 1.8510 -5.2200 H 1 LIG1 0.0278 51 H -4.9701 -3.2509 0.1463 H 1 LIG1 0.2220 52 H -4.0929 -6.1191 0.7590 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0372 1.5689 0.2598 C.3 1 LIG1 0.0538 2 C -0.0036 0.0351 0.0532 C.3 1 LIG1 0.1014 3 N 1.4058 2.1130 0.2674 N.ar 1 LIG1 -0.3195 4 C -1.3896 -0.4733 -0.4223 C.3 1 LIG1 0.1106 5 O 0.2718 -0.5677 1.3023 O.3 1 LIG1 -0.3874 6 C 1.9870 2.3757 -0.9988 C.ar 1 LIG1 0.0694 7 C 2.0709 2.3342 1.4807 C.ar 1 LIG1 0.1705 8 C -1.5072 -2.0160 -0.5481 C.3 1 LIG1 0.1073 9 O -1.7237 0.1152 -1.6674 O.3 1 LIG1 -0.3865 10 C 3.2816 2.9633 -0.9952 C.ar 1 LIG1 0.0886 11 C 1.3770 2.0838 -2.2454 C.ar 1 LIG1 -0.0329 12 C 3.4449 2.9577 1.3352 C.ar 1 LIG1 0.1712 13 N 1.5596 2.0376 2.6421 N.ar 1 LIG1 -0.1733 14 C -2.8879 -2.4797 -1.0605 C.3 1 LIG1 0.0875 15 O -0.5058 -2.5147 -1.4157 O.3 1 LIG1 -0.3868 16 N 3.9636 3.2459 0.2016 N.ar 1 LIG1 -0.2368 17 C 3.9234 3.2641 -2.2125 C.ar 1 LIG1 -0.0311 18 C 2.0251 2.3826 -3.4617 C.ar 1 LIG1 -0.0455 19 C 4.1701 3.2182 2.6322 C.ar 1 LIG1 0.2817 20 C 2.2656 2.2875 3.8269 C.ar 1 LIG1 0.3505 21 O -3.2194 -3.7658 -0.5654 O.3 1 LIG1 -0.2841 22 C 3.3053 2.9811 -3.4461 C.ar 1 LIG1 -0.0454 23 C 1.3337 2.0518 -4.7730 C.3 1 LIG1 -0.0394 24 O 5.2906 3.7254 2.6658 O.2 1 LIG1 -0.2653 25 N 3.4981 2.8516 3.7457 N.ar 1 LIG1 -0.2717 26 O 1.8087 2.0149 4.9336 O.2 1 LIG1 -0.2446 27 P -3.8549 -3.9606 0.9190 P.3 1 LIG1 0.4724 28 C 4.0299 3.3182 -4.7374 C.3 1 LIG1 -0.0394 29 O -3.2988 -3.0984 1.9986 O.2 1 LIG1 -0.2275 30 O -5.4412 -3.7909 0.6333 O.3 1 LIG1 -0.3026 31 O -3.7214 -5.5594 1.1479 O.3 1 LIG1 -0.3026 32 H -0.5408 2.0863 -0.5041 H 1 LIG1 0.0519 33 H -0.4925 1.8264 1.1782 H 1 LIG1 0.0519 34 H 0.7627 -0.2680 -0.6611 H 1 LIG1 0.0638 35 H -2.1412 -0.1383 0.2945 H 1 LIG1 0.0646 36 H 1.0678 -0.1939 1.6497 H 1 LIG1 0.2100 37 H -1.3259 -2.4521 0.4334 H 1 LIG1 0.0643 38 H -1.8120 1.0482 -1.5476 H 1 LIG1 0.2100 39 H 0.4069 1.6185 -2.3020 H 1 LIG1 0.0641 40 H -3.6623 -1.7860 -0.7292 H 1 LIG1 0.0592 41 H -2.9266 -2.4807 -2.1505 H 1 LIG1 0.0592 42 H 0.3384 -2.3183 -1.0398 H 1 LIG1 0.2100 43 H 4.9064 3.7127 -2.1958 H 1 LIG1 0.0642 44 H 0.3627 1.5843 -4.6070 H 1 LIG1 0.0278 45 H 1.1728 2.9572 -5.3586 H 1 LIG1 0.0278 46 H 1.9395 1.3619 -5.3607 H 1 LIG1 0.0278 47 H 3.9686 3.0158 4.6234 H 1 LIG1 0.1735 48 H 3.4403 4.0122 -5.3367 H 1 LIG1 0.0278 49 H 4.9965 3.7834 -4.5419 H 1 LIG1 0.0278 50 H 4.2054 2.4159 -5.3235 H 1 LIG1 0.0278 51 H -5.6377 -3.5504 -0.2588 H 1 LIG1 0.2220 52 H -4.5544 -6.0008 1.2038 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0549 1.6263 -0.1819 C.3 1 LIG1 0.0538 2 C -0.2012 0.0880 -0.0702 C.3 1 LIG1 0.1014 3 N 1.3460 2.0759 -0.1168 N.ar 1 LIG1 -0.3195 4 C -1.5524 -0.3432 0.5562 C.3 1 LIG1 0.1106 5 O -0.1238 -0.4490 -1.3759 O.3 1 LIG1 -0.3874 6 C 1.9915 2.3567 -1.3475 C.ar 1 LIG1 0.0694 7 C 1.9768 2.1957 1.1297 C.ar 1 LIG1 0.1705 8 C -1.7864 -1.8759 0.6040 C.3 1 LIG1 0.1073 9 O -1.6497 0.1656 1.8741 O.3 1 LIG1 -0.3865 10 C 3.3211 2.8558 -1.2666 C.ar 1 LIG1 0.0886 11 C 1.4159 2.1684 -2.6303 C.ar 1 LIG1 -0.0329 12 C 3.3927 2.7302 1.0650 C.ar 1 LIG1 0.1712 13 N 1.4014 1.8795 2.2559 N.ar 1 LIG1 -0.1733 14 C -3.1486 -2.2546 1.2287 C.3 1 LIG1 0.0875 15 O -0.7521 -2.4895 1.3509 O.3 1 LIG1 -0.3868 16 N 3.9729 3.0353 -0.0335 N.ar 1 LIG1 -0.2368 17 C 4.0304 3.1721 -2.4415 C.ar 1 LIG1 -0.0311 18 C 2.1316 2.4834 -3.8044 C.ar 1 LIG1 -0.0455 19 C 4.0819 2.8791 2.3989 C.ar 1 LIG1 0.2817 20 C 2.0756 2.0213 3.4759 C.ar 1 LIG1 0.3505 21 O -3.5940 -3.5532 0.8672 O.3 1 LIG1 -0.2841 22 C 3.4463 2.9928 -3.7102 C.ar 1 LIG1 -0.0454 23 C 1.4749 2.2664 -5.1568 C.3 1 LIG1 -0.0394 24 O 5.2308 3.3081 2.4983 O.2 1 LIG1 -0.2653 25 N 3.3445 2.5049 3.4678 N.ar 1 LIG1 -0.2717 26 O 1.5591 1.7244 4.5497 O.2 1 LIG1 -0.2446 27 P -3.9229 -3.9542 -0.6743 P.3 1 LIG1 0.4724 28 C 4.2435 3.3437 -4.9541 C.3 1 LIG1 -0.0394 29 O -4.4817 -2.8697 -1.5285 O.2 1 LIG1 -0.2275 30 O -2.5228 -4.5994 -1.1748 O.3 1 LIG1 -0.3026 31 O -4.8554 -5.2676 -0.5002 O.3 1 LIG1 -0.3026 32 H -0.6046 2.0252 -1.0318 H 1 LIG1 0.0519 33 H -0.5707 2.0933 0.6575 H 1 LIG1 0.0519 34 H 0.6159 -0.3265 0.5215 H 1 LIG1 0.0638 35 H -2.3593 0.1103 -0.0216 H 1 LIG1 0.0646 36 H -0.8375 -0.1029 -1.8901 H 1 LIG1 0.2100 37 H -1.7329 -2.2538 -0.4153 H 1 LIG1 0.0643 38 H -1.0099 -0.2792 2.4104 H 1 LIG1 0.2100 39 H 0.4217 1.7726 -2.7532 H 1 LIG1 0.0641 40 H -3.1152 -2.1771 2.3160 H 1 LIG1 0.0592 41 H -3.9131 -1.5502 0.8983 H 1 LIG1 0.0592 42 H 0.0568 -2.4004 0.8697 H 1 LIG1 0.2100 43 H 5.0389 3.5524 -2.3647 H 1 LIG1 0.0642 44 H 0.4664 1.8651 -5.0531 H 1 LIG1 0.0278 45 H 1.4049 3.2076 -5.7025 H 1 LIG1 0.0278 46 H 2.0543 1.5618 -5.7537 H 1 LIG1 0.0278 47 H 3.7903 2.5940 4.3689 H 1 LIG1 0.1735 48 H 3.7282 4.1085 -5.5354 H 1 LIG1 0.0278 49 H 5.2316 3.7275 -4.6987 H 1 LIG1 0.0278 50 H 4.3791 2.4629 -5.5820 H 1 LIG1 0.0278 51 H -2.5302 -5.5437 -1.1870 H 1 LIG1 0.2220 52 H -5.7338 -5.1463 -0.8260 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0489 1.8053 0.3028 C.3 1 LIG1 0.0538 2 C -0.2665 0.2776 0.2082 C.3 1 LIG1 0.1014 3 N 1.3721 2.1834 0.2526 N.ar 1 LIG1 -0.3195 4 C -1.6386 -0.0795 -0.4222 C.3 1 LIG1 0.1106 5 O -0.1774 -0.2682 1.5119 O.3 1 LIG1 -0.3874 6 C 1.9444 2.3072 -1.0381 C.ar 1 LIG1 0.0694 7 C 2.0922 2.3795 1.4377 C.ar 1 LIG1 0.1705 8 C -1.8429 -1.5558 -0.8523 C.3 1 LIG1 0.1073 9 O -2.6855 0.3318 0.4355 O.3 1 LIG1 -0.3865 10 C 3.2949 2.7475 -1.0944 C.ar 1 LIG1 0.0886 11 C 1.2737 2.0098 -2.2522 C.ar 1 LIG1 -0.0329 12 C 3.5215 2.8388 1.2294 C.ar 1 LIG1 0.1712 13 N 1.5848 2.1919 2.6232 N.ar 1 LIG1 -0.1733 14 C -1.6475 -2.6019 0.2690 C.3 1 LIG1 0.0875 15 O -0.9309 -1.8457 -1.8938 O.3 1 LIG1 -0.3868 16 N 4.0357 3.0152 0.0708 N.ar 1 LIG1 -0.2368 17 C 3.9329 2.9070 -2.3400 C.ar 1 LIG1 -0.0311 18 C 1.9185 2.1667 -3.4966 C.ar 1 LIG1 -0.0455 19 C 4.3077 3.0754 2.4951 C.ar 1 LIG1 0.2817 20 C 2.3486 2.4126 3.7776 C.ar 1 LIG1 0.3505 21 O -2.2625 -3.8491 -0.0157 O.3 1 LIG1 -0.2841 22 C 3.2554 2.6232 -3.5420 C.ar 1 LIG1 -0.0454 23 C 1.1624 1.8382 -4.7724 C.3 1 LIG1 -0.0394 24 O 5.4771 3.4575 2.4781 O.2 1 LIG1 -0.2653 25 N 3.6323 2.8339 3.6404 N.ar 1 LIG1 -0.2717 26 O 1.8976 2.2389 4.9063 O.2 1 LIG1 -0.2446 27 P -3.8748 -4.0009 -0.1649 P.3 1 LIG1 0.4724 28 C 3.9780 2.8053 -4.8651 C.3 1 LIG1 -0.0394 29 O -4.7003 -3.1253 0.7124 O.2 1 LIG1 -0.2275 30 O -4.0993 -3.8208 -1.7601 O.3 1 LIG1 -0.3026 31 O -4.0916 -5.5951 0.0264 O.3 1 LIG1 -0.3026 32 H -0.5860 2.3249 -0.4896 H 1 LIG1 0.0519 33 H -0.5255 2.1895 1.2060 H 1 LIG1 0.0519 34 H 0.5225 -0.1621 -0.4028 H 1 LIG1 0.0638 35 H -1.7539 0.5200 -1.3264 H 1 LIG1 0.0646 36 H 0.6327 0.0222 1.9042 H 1 LIG1 0.2100 37 H -2.8468 -1.6322 -1.2678 H 1 LIG1 0.0643 38 H -2.5391 -0.0618 1.2831 H 1 LIG1 0.2100 39 H 0.2581 1.6484 -2.2605 H 1 LIG1 0.0641 40 H -0.5886 -2.7665 0.4708 H 1 LIG1 0.0592 41 H -2.0845 -2.2381 1.1995 H 1 LIG1 0.0592 42 H -1.1512 -1.3152 -2.6442 H 1 LIG1 0.2100 43 H 4.9589 3.2449 -2.3696 H 1 LIG1 0.0642 44 H 0.1489 1.4963 -4.5608 H 1 LIG1 0.0278 45 H 1.0910 2.7188 -5.4111 H 1 LIG1 0.0278 46 H 1.6720 1.0490 -5.3256 H 1 LIG1 0.0278 47 H 4.1432 2.9834 4.4979 H 1 LIG1 0.1735 48 H 3.4529 3.5268 -5.4914 H 1 LIG1 0.0278 49 H 4.9950 3.1695 -4.7167 H 1 LIG1 0.0278 50 H 4.0371 1.8580 -5.4016 H 1 LIG1 0.0278 51 H -4.2439 -4.6380 -2.2110 H 1 LIG1 0.2220 52 H -4.5999 -5.8119 0.7927 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4740 2.2498 -0.4029 C.3 1 LIG1 0.0538 2 C -0.9710 0.8485 -0.8366 C.3 1 LIG1 0.1014 3 N 0.9766 2.3088 -0.1534 N.ar 1 LIG1 -0.3195 4 C -0.9282 -0.2384 0.2712 C.3 1 LIG1 0.1106 5 O -2.2880 0.9780 -1.3353 O.3 1 LIG1 -0.3874 6 C 1.8055 2.4000 -1.3008 C.ar 1 LIG1 0.0694 7 C 1.4769 2.2234 1.1536 C.ar 1 LIG1 0.1705 8 C -1.3552 -1.6537 -0.1952 C.3 1 LIG1 0.1073 9 O -1.7534 0.1712 1.3473 O.3 1 LIG1 -0.3865 10 C 3.2091 2.4002 -1.0737 C.ar 1 LIG1 0.0886 11 C 1.3343 2.4865 -2.6365 C.ar 1 LIG1 -0.0329 12 C 2.9896 2.2314 1.2456 C.ar 1 LIG1 0.1712 13 N 0.7167 2.1430 2.2088 N.ar 1 LIG1 -0.1733 14 C -1.1774 -2.7234 0.9085 C.3 1 LIG1 0.0875 15 O -0.5303 -2.0473 -1.2745 O.3 1 LIG1 -0.3868 16 N 3.7506 2.3123 0.2206 N.ar 1 LIG1 -0.2368 17 C 4.1006 2.4875 -2.1607 C.ar 1 LIG1 -0.0311 18 C 2.2310 2.5723 -3.7218 C.ar 1 LIG1 -0.0455 19 C 3.5468 2.1359 2.6444 C.ar 1 LIG1 0.2817 20 C 1.2685 2.0522 3.4935 C.ar 1 LIG1 0.3505 21 O -1.9068 -3.9149 0.6565 O.3 1 LIG1 -0.2841 22 C 3.6239 2.5739 -3.4831 C.ar 1 LIG1 -0.0454 23 C 1.6820 2.6606 -5.1353 C.3 1 LIG1 -0.0394 24 O 4.7566 2.1318 2.8688 O.2 1 LIG1 -0.2653 25 N 2.6199 2.0548 3.6242 N.ar 1 LIG1 -0.2717 26 O 0.5743 1.9715 4.5032 O.2 1 LIG1 -0.2446 27 P -3.5281 -3.9203 0.5306 P.3 1 LIG1 0.4724 28 C 4.6167 2.6657 -4.6285 C.3 1 LIG1 -0.0394 29 O -4.2547 -2.9371 1.3813 O.2 1 LIG1 -0.2275 30 O -3.7551 -3.7763 -1.0678 O.3 1 LIG1 -0.3026 31 O -3.8916 -5.4788 0.7835 O.3 1 LIG1 -0.3026 32 H -0.7436 2.9993 -1.1461 H 1 LIG1 0.0519 33 H -1.0311 2.5718 0.4772 H 1 LIG1 0.0519 34 H -0.3624 0.5140 -1.6758 H 1 LIG1 0.0638 35 H 0.0913 -0.3043 0.6520 H 1 LIG1 0.0646 36 H -2.8270 1.3664 -0.6631 H 1 LIG1 0.2100 37 H -2.3874 -1.6123 -0.5400 H 1 LIG1 0.0643 38 H -2.6568 0.1096 1.0766 H 1 LIG1 0.2100 39 H 0.2803 2.4832 -2.8645 H 1 LIG1 0.0641 40 H -0.1236 -2.9675 1.0482 H 1 LIG1 0.0592 41 H -1.5254 -2.3437 1.8694 H 1 LIG1 0.0592 42 H -0.7269 -1.4975 -2.0179 H 1 LIG1 0.2100 43 H 5.1649 2.4868 -1.9735 H 1 LIG1 0.0642 44 H 0.5918 2.6445 -5.1435 H 1 LIG1 0.0278 45 H 2.0056 3.5853 -5.6133 H 1 LIG1 0.0278 46 H 2.0324 1.8197 -5.7341 H 1 LIG1 0.0278 47 H 2.9736 1.9888 4.5671 H 1 LIG1 0.1735 48 H 4.4683 3.5884 -5.1899 H 1 LIG1 0.0278 49 H 5.6449 2.6568 -4.2660 H 1 LIG1 0.0278 50 H 4.4947 1.8222 -5.3084 H 1 LIG1 0.0278 51 H -3.9632 -4.5948 -1.4904 H 1 LIG1 0.2220 52 H -4.4087 -5.6188 1.5616 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE RIBOFLAVIN PHOSPHATE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0883 1.9340 0.5287 C.3 1 LIG1 0.0538 2 C -0.1651 0.4043 0.4577 C.3 1 LIG1 0.1014 3 N 1.5070 2.2945 0.3581 N.ar 1 LIG1 -0.3195 4 C -1.6518 0.0365 0.1710 C.3 1 LIG1 0.1106 5 O 0.2066 -0.1087 1.7217 O.3 1 LIG1 -0.3874 6 C 1.9823 2.3715 -0.9758 C.ar 1 LIG1 0.0694 7 C 2.3205 2.5122 1.4787 C.ar 1 LIG1 0.1705 8 C -1.9408 -1.4799 -0.0425 C.3 1 LIG1 0.1073 9 O -2.0153 0.6900 -1.0327 O.3 1 LIG1 -0.3865 10 C 3.3460 2.7364 -1.1461 C.ar 1 LIG1 0.0886 11 C 1.2024 2.1052 -2.1301 C.ar 1 LIG1 -0.0329 12 C 3.7510 2.8900 1.1491 C.ar 1 LIG1 0.1712 13 N 1.8940 2.4049 2.7055 N.ar 1 LIG1 -0.1733 14 C -3.4244 -1.7875 -0.3717 C.3 1 LIG1 0.0875 15 O -1.6345 -2.2058 1.1315 O.3 1 LIG1 -0.3868 16 N 4.1870 2.9932 -0.0491 N.ar 1 LIG1 -0.2368 17 C 3.8933 2.8395 -2.4399 C.ar 1 LIG1 -0.0311 18 C 1.7550 2.2074 -3.4235 C.ar 1 LIG1 -0.0455 19 C 4.6392 3.1384 2.3431 C.ar 1 LIG1 0.2817 20 C 2.7490 2.6388 3.7912 C.ar 1 LIG1 0.3505 21 O -3.5616 -2.8855 -1.2595 O.3 1 LIG1 -0.2841 22 C 3.1093 2.5795 -3.5806 C.ar 1 LIG1 -0.0454 23 C 0.8814 1.9138 -4.6309 C.3 1 LIG1 -0.0394 24 O 5.8220 3.4561 2.2249 O.2 1 LIG1 -0.2653 25 N 4.0385 2.9842 3.5436 N.ar 1 LIG1 -0.2717 26 O 2.3731 2.5424 4.9561 O.2 1 LIG1 -0.2446 27 P -3.3263 -4.4206 -0.7770 P.3 1 LIG1 0.4724 28 C 3.7356 2.7001 -4.9587 C.3 1 LIG1 -0.0394 29 O -1.9880 -4.7353 -0.2044 O.2 1 LIG1 -0.2275 30 O -4.5932 -4.6776 0.2003 O.3 1 LIG1 -0.3026 31 O -3.7355 -5.2638 -2.0985 O.3 1 LIG1 -0.3026 32 H -0.4990 2.4766 -0.2098 H 1 LIG1 0.0519 33 H -0.3036 2.3209 1.4705 H 1 LIG1 0.0519 34 H 0.4685 -0.0490 -0.3058 H 1 LIG1 0.0638 35 H -2.2861 0.4253 0.9692 H 1 LIG1 0.0646 36 H 1.0901 0.1669 1.9125 H 1 LIG1 0.2100 37 H -1.3046 -1.8454 -0.8499 H 1 LIG1 0.0643 38 H -1.5092 0.3214 -1.7406 H 1 LIG1 0.2100 39 H 0.1684 1.8135 -2.0553 H 1 LIG1 0.0641 40 H -4.0133 -1.9499 0.5328 H 1 LIG1 0.0592 41 H -3.8985 -0.9474 -0.8773 H 1 LIG1 0.0592 42 H -1.6599 -3.1307 0.9245 H 1 LIG1 0.2100 43 H 4.9308 3.1189 -2.5548 H 1 LIG1 0.0642 44 H -0.1330 1.6442 -4.3355 H 1 LIG1 0.0278 45 H 0.8187 2.7886 -5.2784 H 1 LIG1 0.0278 46 H 1.2927 1.0848 -5.2071 H 1 LIG1 0.0278 47 H 4.6175 3.1447 4.3545 H 1 LIG1 0.1735 48 H 3.2119 3.4497 -5.5522 H 1 LIG1 0.0278 49 H 4.7831 2.9960 -4.8955 H 1 LIG1 0.0278 50 H 3.6888 1.7462 -5.4845 H 1 LIG1 0.0278 51 H -5.2584 -5.2257 -0.1861 H 1 LIG1 0.2220 52 H -3.0212 -5.7702 -2.4533 H 1 LIG1 0.2220 @BOND 1 1 2 1 2 1 3 1 3 1 32 1 4 1 33 1 5 2 4 1 6 2 5 1 7 2 34 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 9 1 12 4 35 1 13 5 36 1 14 6 10 ar 15 6 11 ar 16 7 12 ar 17 7 13 ar 18 8 14 1 19 8 15 1 20 8 37 1 21 9 38 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 39 1 26 12 16 ar 27 12 19 ar 28 13 20 ar 29 14 21 1 30 14 40 1 31 14 41 1 32 15 42 1 33 17 22 ar 34 17 43 1 35 18 22 ar 36 18 23 1 37 19 24 2 38 19 25 ar 39 20 25 ar 40 20 26 2 41 21 27 1 42 22 28 1 43 23 44 1 44 23 45 1 45 23 46 1 46 25 47 1 47 27 29 2 48 27 30 1 49 27 31 1 50 28 48 1 51 28 49 1 52 28 50 1 53 30 51 1 54 31 52 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.2021 0.8016 -0.2964 C.2 1 LIG1 0.3513 2 O -0.2493 0.8899 -1.2706 O.3 1 LIG1 -0.4763 3 OXT -1.8572 -0.2249 -0.1269 O.2 1 LIG1 -0.2437 4 CA -1.3512 2.0507 0.4551 C.2 1 LIG1 0.1217 5 N -1.2239 3.2605 -0.2363 N.am 1 LIG1 -0.2490 6 C -1.6023 2.0744 1.7946 C.2 1 LIG1 -0.0344 7 C -0.8909 4.5952 0.2612 C.3 1 LIG1 0.1042 8 C -1.6392 3.7238 -1.4691 C.2 1 LIG1 0.2440 9 C -1.7071 0.8453 2.6940 C.3 1 LIG1 -0.0407 10 C -1.7446 3.3674 2.6053 C.3 1 LIG1 0.0186 11 CA -1.1434 5.1363 -1.1533 C.3 1 LIG1 0.1284 12 S -2.0292 4.8946 1.6576 S.3 1 LIG1 -0.1311 13 O -2.1979 3.1783 -2.3965 O.2 1 LIG1 -0.2731 14 N -2.2063 6.1317 -1.2123 N.am 1 LIG1 -0.3002 15 C -2.0280 7.4483 -1.0212 C.2 1 LIG1 0.2350 16 CA -3.2750 8.3456 -1.0892 C.3 1 LIG1 0.1079 17 O -0.9266 7.9455 -0.7880 O.2 1 LIG1 -0.2737 18 N -4.3779 7.8161 -0.2830 N.3 1 LIG1 -0.3163 19 C -3.5832 8.4547 -2.5498 C.ar 1 LIG1 -0.0216 20 C -4.4527 7.5553 -3.2169 C.ar 1 LIG1 -0.0532 21 C -2.9953 9.4825 -3.3249 C.ar 1 LIG1 -0.0532 22 C -4.7219 7.6755 -4.5938 C.ar 1 LIG1 -0.0199 23 C -3.2582 9.6120 -4.7024 C.ar 1 LIG1 -0.0199 24 C -4.1242 8.7061 -5.3402 C.ar 1 LIG1 0.1169 25 O -4.3838 8.8238 -6.6745 O.3 1 LIG1 -0.5068 26 H 0.1500 4.6921 0.5734 H 1 LIG1 0.0644 27 H -0.1791 0.0919 -1.7713 H 1 LIG1 0.2954 28 H -1.1860 1.0276 3.6343 H 1 LIG1 0.0275 29 H -2.7524 0.6408 2.9261 H 1 LIG1 0.0275 30 H -1.2645 -0.0556 2.2735 H 1 LIG1 0.0275 31 H -2.5684 3.2623 3.3119 H 1 LIG1 0.0423 32 H -0.8372 3.4976 3.1955 H 1 LIG1 0.0423 33 HA -0.2267 5.4211 -1.6724 H 1 LIG1 0.0622 34 H -3.1404 5.8009 -1.4071 H 1 LIG1 0.1496 35 HA -3.0123 9.3250 -0.6862 H 1 LIG1 0.0605 36 H1 -4.6874 8.4938 0.3988 H 1 LIG1 0.1192 37 H2 -4.0813 7.0125 0.2528 H 1 LIG1 0.1192 38 H -4.9225 6.7527 -2.6678 H 1 LIG1 0.0622 39 H -2.3245 10.1864 -2.8541 H 1 LIG1 0.0622 40 H -5.3879 6.9743 -5.0750 H 1 LIG1 0.0654 41 H -2.7913 10.4079 -5.2638 H 1 LIG1 0.0654 42 H -3.9320 9.5483 -7.0788 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -2.4759 1.4092 1.5682 C.2 1 LIG1 0.3513 2 O -3.5237 2.2323 1.8659 O.3 1 LIG1 -0.4763 3 OXT -2.5316 0.1955 1.7570 O.2 1 LIG1 -0.2437 4 CA -1.3424 2.1350 0.9920 C.2 1 LIG1 0.1217 5 N -1.5974 3.1383 0.0495 N.am 1 LIG1 -0.2490 6 C -0.0535 1.8700 1.3467 C.2 1 LIG1 -0.0344 7 C -0.7742 4.2796 -0.3481 C.3 1 LIG1 0.1042 8 C -2.5609 3.3759 -0.9112 C.2 1 LIG1 0.2440 9 C 0.3806 0.8511 2.3978 C.3 1 LIG1 -0.0407 10 C 1.1515 2.6310 0.7830 C.3 1 LIG1 0.0186 11 CA -1.7804 4.5692 -1.4667 C.3 1 LIG1 0.1284 12 S 0.8671 3.5980 -0.7322 S.3 1 LIG1 -0.1311 13 O -3.5955 2.8066 -1.1854 O.2 1 LIG1 -0.2731 14 N -2.4789 5.8355 -1.2868 N.am 1 LIG1 -0.3002 15 C -1.9571 7.0414 -1.5592 C.2 1 LIG1 0.2350 16 CA -2.8523 8.2711 -1.3216 C.3 1 LIG1 0.1079 17 O -0.8126 7.1898 -1.9876 O.2 1 LIG1 -0.2737 18 N -3.8462 8.0751 -0.2617 N.3 1 LIG1 -0.3163 19 C -3.4638 8.5546 -2.6554 C.ar 1 LIG1 -0.0216 20 C -4.6028 7.8569 -3.1298 C.ar 1 LIG1 -0.0532 21 C -2.9090 9.5439 -3.5013 C.ar 1 LIG1 -0.0532 22 C -5.1641 8.1354 -4.3908 C.ar 1 LIG1 -0.0199 23 C -3.4629 9.8302 -4.7641 C.ar 1 LIG1 -0.0199 24 C -4.5943 9.1247 -5.2113 C.ar 1 LIG1 0.1169 25 O -5.1368 9.3956 -6.4335 O.3 1 LIG1 -0.5068 26 H -0.7145 5.0538 0.4195 H 1 LIG1 0.0644 27 H -4.2628 1.7553 2.2101 H 1 LIG1 0.2954 28 H 1.1288 1.2947 3.0554 H 1 LIG1 0.0275 29 H -0.4209 0.4984 3.0436 H 1 LIG1 0.0275 30 H 0.8341 -0.0134 1.9127 H 1 LIG1 0.0275 31 H 1.5139 3.3092 1.5560 H 1 LIG1 0.0423 32 H 1.9590 1.9281 0.5762 H 1 LIG1 0.0423 33 HA -1.3679 4.4204 -2.4658 H 1 LIG1 0.0622 34 H -3.4211 5.8037 -0.9236 H 1 LIG1 0.1496 35 HA -2.2098 9.0994 -1.0190 H 1 LIG1 0.0605 36 H1 -4.7822 8.2577 -0.5945 H 1 LIG1 0.1192 37 H2 -3.6884 8.6994 0.5165 H 1 LIG1 0.1192 38 H -5.0543 7.0878 -2.5204 H 1 LIG1 0.0622 39 H -2.0377 10.0945 -3.1779 H 1 LIG1 0.0622 40 H -6.0317 7.5866 -4.7269 H 1 LIG1 0.0654 41 H -3.0140 10.5915 -5.3851 H 1 LIG1 0.0654 42 H -4.6764 10.0740 -6.9030 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.2459 1.6472 -1.2537 C.2 1 LIG1 0.3513 2 O -0.9775 2.6039 -2.1899 O.3 1 LIG1 -0.4763 3 OXT -1.2787 0.4519 -1.5402 O.2 1 LIG1 -0.2437 4 CA -1.5082 2.2188 0.0686 C.2 1 LIG1 0.1217 5 N -2.2802 3.3826 0.1532 N.am 1 LIG1 -0.2490 6 C -1.0202 1.6628 1.2130 C.2 1 LIG1 -0.0344 7 C -2.3235 4.4017 1.2043 C.3 1 LIG1 0.1042 8 C -3.3286 3.9299 -0.5624 C.2 1 LIG1 0.2440 9 C -0.1182 0.4328 1.2814 C.3 1 LIG1 -0.0407 10 C -1.2523 2.2571 2.6068 C.3 1 LIG1 0.0186 11 CA -3.5067 5.0489 0.4736 C.3 1 LIG1 0.1284 12 S -2.5825 3.4907 2.7569 S.3 1 LIG1 -0.1311 13 O -3.8761 3.5953 -1.5911 O.2 1 LIG1 -0.2731 14 N -3.2643 6.4151 -0.0112 N.am 1 LIG1 -0.3002 15 C -2.2391 6.9006 -0.7395 C.2 1 LIG1 0.2350 16 CA -2.3057 8.3872 -1.1353 C.3 1 LIG1 0.1079 17 O -1.2785 6.2214 -1.1022 O.2 1 LIG1 -0.2737 18 N -3.1079 9.2055 -0.2204 N.3 1 LIG1 -0.3163 19 C -2.8380 8.3781 -2.5316 C.ar 1 LIG1 -0.0216 20 C -4.2215 8.2518 -2.8129 C.ar 1 LIG1 -0.0532 21 C -1.9585 8.4909 -3.6342 C.ar 1 LIG1 -0.0532 22 C -4.7058 8.2403 -4.1350 C.ar 1 LIG1 -0.0199 23 C -2.4327 8.4808 -4.9603 C.ar 1 LIG1 -0.0199 24 C -3.8105 8.3557 -5.2128 C.ar 1 LIG1 0.1169 25 O -4.2780 8.3445 -6.4946 O.3 1 LIG1 -0.5068 26 H -1.4198 5.0108 1.2551 H 1 LIG1 0.0644 27 H -0.8396 2.2346 -3.0481 H 1 LIG1 0.2954 28 H 0.7101 0.6196 1.9655 H 1 LIG1 0.0275 29 H -0.6801 -0.4197 1.6633 H 1 LIG1 0.0275 30 H 0.3304 0.1483 0.3318 H 1 LIG1 0.0275 31 H -1.4691 1.4535 3.3111 H 1 LIG1 0.0423 32 H -0.3215 2.7209 2.9343 H 1 LIG1 0.0423 33 HA -4.4296 4.9677 1.0485 H 1 LIG1 0.0622 34 H -3.9726 7.0938 0.2300 H 1 LIG1 0.1496 35 HA -1.2888 8.7824 -1.1226 H 1 LIG1 0.0605 36 H1 -3.8361 9.7034 -0.7125 H 1 LIG1 0.1192 37 H2 -2.5449 9.9025 0.2462 H 1 LIG1 0.1192 38 H -4.9278 8.1547 -2.0015 H 1 LIG1 0.0622 39 H -0.8961 8.5838 -3.4617 H 1 LIG1 0.0622 40 H -5.7655 8.1409 -4.3193 H 1 LIG1 0.0654 41 H -1.7336 8.5682 -5.7791 H 1 LIG1 0.0654 42 H -3.5935 8.4237 -7.1410 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5389 1.4859 0.6787 C.2 1 LIG1 0.3513 2 O 1.0076 1.1765 -0.5659 O.3 1 LIG1 -0.4763 3 OXT 1.1885 1.2372 1.6926 O.2 1 LIG1 -0.2437 4 CA -0.7642 2.1546 0.6353 C.2 1 LIG1 0.1217 5 N -1.0113 3.0609 -0.4016 N.am 1 LIG1 -0.2490 6 C -1.7380 1.9218 1.5602 C.2 1 LIG1 -0.0344 7 C -2.2819 3.5269 -0.9564 C.3 1 LIG1 0.1042 8 C -0.2679 4.0301 -1.0458 C.2 1 LIG1 0.2440 9 C -1.6408 0.9223 2.7100 C.3 1 LIG1 -0.0407 10 C -3.1155 2.5936 1.5260 C.3 1 LIG1 0.0186 11 CA -1.4936 4.5064 -1.8332 C.3 1 LIG1 0.1284 12 S -3.2774 4.0698 0.4738 S.3 1 LIG1 -0.1311 13 O 0.8992 4.3477 -0.9613 O.2 1 LIG1 -0.2731 14 N -1.8445 5.8962 -1.5694 N.am 1 LIG1 -0.3002 15 C -1.4480 6.9445 -2.3066 C.2 1 LIG1 0.2350 16 CA -1.9270 8.3385 -1.8640 C.3 1 LIG1 0.1079 17 O -0.7376 6.8278 -3.3051 O.2 1 LIG1 -0.2737 18 N -2.0907 8.4638 -0.4126 N.3 1 LIG1 -0.3163 19 C -3.1974 8.5575 -2.6202 C.ar 1 LIG1 -0.0216 20 C -3.1952 9.3054 -3.8212 C.ar 1 LIG1 -0.0532 21 C -4.4395 8.0327 -2.1825 C.ar 1 LIG1 -0.0532 22 C -4.3768 9.5250 -4.5552 C.ar 1 LIG1 -0.0199 23 C -5.6265 8.2460 -2.9095 C.ar 1 LIG1 -0.0199 24 C -5.5966 8.9949 -4.0995 C.ar 1 LIG1 0.1169 25 O -6.7421 9.2061 -4.8099 O.3 1 LIG1 -0.5068 26 H -2.8050 2.7635 -1.5344 H 1 LIG1 0.0644 27 H 1.8619 0.7747 -0.5335 H 1 LIG1 0.2954 28 H -2.5787 0.3744 2.8060 H 1 LIG1 0.0275 29 H -0.8637 0.1708 2.5854 H 1 LIG1 0.0275 30 H -1.4647 1.4488 3.6482 H 1 LIG1 0.0275 31 H -3.8428 1.8547 1.1887 H 1 LIG1 0.0423 32 H -3.4031 2.8800 2.5381 H 1 LIG1 0.0423 33 HA -1.5051 4.2263 -2.8879 H 1 LIG1 0.0622 34 H -2.4093 6.0846 -0.7530 H 1 LIG1 0.1496 35 HA -1.1754 9.0665 -2.1732 H 1 LIG1 0.0605 36 H1 -3.0203 8.7759 -0.1703 H 1 LIG1 0.1192 37 H2 -1.4471 9.1372 -0.0219 H 1 LIG1 0.1192 38 H -2.2680 9.7184 -4.1909 H 1 LIG1 0.0622 39 H -4.4860 7.4484 -1.2751 H 1 LIG1 0.0622 40 H -4.3435 10.0999 -5.4692 H 1 LIG1 0.0654 41 H -6.5565 7.8309 -2.5494 H 1 LIG1 0.0654 42 H -7.5028 8.8062 -4.4173 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0298 1.5496 0.0155 C.2 1 LIG1 0.3513 2 O 0.8109 1.9517 1.0135 O.3 1 LIG1 -0.4763 3 OXT 0.2375 0.5895 -0.7047 O.2 1 LIG1 -0.2437 4 CA -1.2165 2.4023 -0.0939 C.2 1 LIG1 0.1217 5 N -1.0699 3.7756 0.1311 N.am 1 LIG1 -0.2490 6 C -2.4489 1.9065 -0.3994 C.2 1 LIG1 -0.0344 7 C -2.0655 4.7753 0.5174 C.3 1 LIG1 0.1042 8 C -0.1181 4.7189 -0.2026 C.2 1 LIG1 0.2440 9 C -2.7778 0.4310 -0.6121 C.3 1 LIG1 -0.0407 10 C -3.7078 2.7746 -0.5019 C.3 1 LIG1 0.0186 11 CA -0.9803 5.8514 0.3587 C.3 1 LIG1 0.1284 12 S -3.4479 4.5682 -0.6582 S.3 1 LIG1 -0.1311 13 O 0.9600 4.6270 -0.7494 O.2 1 LIG1 -0.2731 14 N -1.2995 6.8631 -0.6407 N.am 1 LIG1 -0.3002 15 C -2.0812 7.9316 -0.4219 C.2 1 LIG1 0.2350 16 CA -2.3567 8.8613 -1.6162 C.3 1 LIG1 0.1079 17 O -2.5881 8.1734 0.6736 O.2 1 LIG1 -0.2737 18 N -1.1998 9.0231 -2.5013 N.3 1 LIG1 -0.3163 19 C -3.5438 8.2538 -2.2926 C.ar 1 LIG1 -0.0216 20 C -3.4228 7.2247 -3.2602 C.ar 1 LIG1 -0.0532 21 C -4.8508 8.6881 -1.9677 C.ar 1 LIG1 -0.0532 22 C -4.5542 6.6536 -3.8736 C.ar 1 LIG1 -0.0199 23 C -5.9888 8.1241 -2.5759 C.ar 1 LIG1 -0.0199 24 C -5.8415 7.1031 -3.5317 C.ar 1 LIG1 0.1169 25 O -6.9390 6.5492 -4.1234 O.3 1 LIG1 -0.5068 26 H -2.4071 4.6675 1.5480 H 1 LIG1 0.0644 27 H 1.5882 1.4169 1.0593 H 1 LIG1 0.2954 28 H -3.7206 0.1863 -0.1219 H 1 LIG1 0.0275 29 H -2.8916 0.2237 -1.6763 H 1 LIG1 0.0275 30 H -2.0385 -0.2553 -0.2040 H 1 LIG1 0.0275 31 H -4.2995 2.4541 -1.3599 H 1 LIG1 0.0423 32 H -4.3152 2.5951 0.3855 H 1 LIG1 0.0423 33 HA -0.6356 6.2538 1.3126 H 1 LIG1 0.0622 34 H -0.9103 6.7457 -1.5653 H 1 LIG1 0.1496 35 HA -2.6123 9.8479 -1.2266 H 1 LIG1 0.0605 36 H1 -1.4282 8.7864 -3.4562 H 1 LIG1 0.1192 37 H2 -0.8682 9.9771 -2.5102 H 1 LIG1 0.1192 38 H -2.4461 6.8521 -3.5316 H 1 LIG1 0.0622 39 H -4.9855 9.4665 -1.2308 H 1 LIG1 0.0622 40 H -4.4310 5.8669 -4.6034 H 1 LIG1 0.0654 41 H -6.9722 8.4776 -2.3025 H 1 LIG1 0.0654 42 H -7.7527 6.9202 -3.8187 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1485 1.8924 -0.8944 C.2 1 LIG1 0.3513 2 O 0.1325 2.6433 -1.9994 O.3 1 LIG1 -0.4763 3 OXT 0.4755 0.8657 -0.6331 O.2 1 LIG1 -0.2437 4 CA -1.2247 2.4695 -0.0866 C.2 1 LIG1 0.1217 5 N -1.2449 3.8550 0.1119 N.am 1 LIG1 -0.2490 6 C -2.2065 1.7053 0.4697 C.2 1 LIG1 -0.0344 7 C -2.3607 4.7337 0.4587 C.3 1 LIG1 0.1042 8 C -0.3003 4.8584 0.2037 C.2 1 LIG1 0.2440 9 C -2.3542 0.1955 0.2967 C.3 1 LIG1 -0.0407 10 C -3.3617 2.2834 1.2947 C.3 1 LIG1 0.0186 11 CA -1.3588 5.8824 0.6196 C.3 1 LIG1 0.1284 12 S -3.1501 3.9817 1.9137 S.3 1 LIG1 -0.1311 13 O 0.9004 4.8638 0.0363 O.2 1 LIG1 -0.2731 14 N -1.5452 6.9355 -0.3700 N.am 1 LIG1 -0.3002 15 C -2.5333 7.8430 -0.3447 C.2 1 LIG1 0.2350 16 CA -2.6034 8.8446 -1.5112 C.3 1 LIG1 0.1079 17 O -3.3761 7.8851 0.5517 O.2 1 LIG1 -0.2737 18 N -1.2967 9.1459 -2.1035 N.3 1 LIG1 -0.3163 19 C -3.5557 8.2198 -2.4789 C.ar 1 LIG1 -0.0216 20 C -3.1563 7.2069 -3.3866 C.ar 1 LIG1 -0.0532 21 C -4.9113 8.6236 -2.5115 C.ar 1 LIG1 -0.0532 22 C -4.0686 6.6237 -4.2868 C.ar 1 LIG1 -0.0199 23 C -5.8315 8.0473 -3.4084 C.ar 1 LIG1 -0.0199 24 C -5.4101 7.0442 -4.2995 C.ar 1 LIG1 0.1169 25 O -6.2954 6.4799 -5.1708 O.3 1 LIG1 -0.5068 26 H -3.0735 4.8641 -0.3582 H 1 LIG1 0.0644 27 H 0.8467 2.2823 -2.5012 H 1 LIG1 0.2954 28 H -3.3918 -0.0504 0.0689 H 1 LIG1 0.0275 29 H -1.7577 -0.2277 -0.5088 H 1 LIG1 0.0275 30 H -2.0871 -0.3128 1.2233 H 1 LIG1 0.0275 31 H -4.2619 2.2556 0.6802 H 1 LIG1 0.0423 32 H -3.5479 1.6414 2.1562 H 1 LIG1 0.0423 33 HA -1.2735 6.2392 1.6471 H 1 LIG1 0.0622 34 H -0.8828 6.9854 -1.1313 H 1 LIG1 0.1496 35 HA -3.0144 9.7797 -1.1277 H 1 LIG1 0.0605 36 H1 -1.2913 8.9676 -3.0977 H 1 LIG1 0.1192 37 H2 -1.0478 10.1172 -1.9818 H 1 LIG1 0.1192 38 H -2.1326 6.8623 -3.3909 H 1 LIG1 0.0622 39 H -5.2562 9.3894 -1.8320 H 1 LIG1 0.0622 40 H -3.7362 5.8521 -4.9658 H 1 LIG1 0.0654 41 H -6.8597 8.3783 -3.4063 H 1 LIG1 0.0654 42 H -7.1685 6.8331 -5.0953 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.8970 2.5087 1.8188 C.2 1 LIG1 0.3513 2 O -1.0024 3.7812 2.3019 O.3 1 LIG1 -0.4763 3 OXT -0.4061 1.6008 2.4872 O.2 1 LIG1 -0.2437 4 CA -1.3971 2.3891 0.4479 C.2 1 LIG1 0.1217 5 N -1.0999 3.4079 -0.4642 N.am 1 LIG1 -0.2490 6 C -2.1463 1.3282 0.0354 C.2 1 LIG1 -0.0344 7 C -1.7980 3.7971 -1.6913 C.3 1 LIG1 0.1042 8 C -0.0508 4.2862 -0.6610 C.2 1 LIG1 0.2440 9 C -2.6016 0.1717 0.9222 C.3 1 LIG1 -0.0407 10 C -2.7093 1.1921 -1.3838 C.3 1 LIG1 0.0186 11 CA -0.6539 4.7751 -1.9860 C.3 1 LIG1 0.1284 12 S -1.9784 2.2673 -2.6579 S.3 1 LIG1 -0.1311 13 O 0.9509 4.5168 -0.0180 O.2 1 LIG1 -0.2731 14 N -1.0520 6.1891 -2.0335 N.am 1 LIG1 -0.3002 15 C -1.7590 6.9145 -1.1441 C.2 1 LIG1 0.2350 16 CA -2.0337 8.3864 -1.5040 C.3 1 LIG1 0.1079 17 O -2.1955 6.4596 -0.0866 O.2 1 LIG1 -0.2737 18 N -1.0458 8.9637 -2.4211 N.3 1 LIG1 -0.3163 19 C -3.4191 8.3822 -2.0640 C.ar 1 LIG1 -0.0216 20 C -3.6914 8.0147 -3.4056 C.ar 1 LIG1 -0.0532 21 C -4.5205 8.7462 -1.2538 C.ar 1 LIG1 -0.0532 22 C -5.0036 8.0120 -3.9162 C.ar 1 LIG1 -0.0199 23 C -5.8366 8.7471 -1.7548 C.ar 1 LIG1 -0.0199 24 C -6.0803 8.3794 -3.0902 C.ar 1 LIG1 0.1169 25 O -7.3525 8.3771 -3.5833 O.3 1 LIG1 -0.5068 26 H -2.7686 4.2610 -1.5088 H 1 LIG1 0.0644 27 H -0.6512 3.8616 3.1748 H 1 LIG1 0.2954 28 H -3.6578 -0.0347 0.7469 H 1 LIG1 0.0275 29 H -2.0404 -0.7297 0.6752 H 1 LIG1 0.0275 30 H -2.5010 0.3545 1.9901 H 1 LIG1 0.0275 31 H -2.5964 0.1612 -1.7205 H 1 LIG1 0.0423 32 H -3.7797 1.3950 -1.3424 H 1 LIG1 0.0423 33 HA -0.0808 4.4733 -2.8631 H 1 LIG1 0.0622 34 H -0.7409 6.7011 -2.8469 H 1 LIG1 0.1496 35 HA -2.0026 8.9673 -0.5809 H 1 LIG1 0.0605 36 H1 -1.4870 9.3528 -3.2422 H 1 LIG1 0.1192 37 H2 -0.5290 9.7149 -1.9864 H 1 LIG1 0.1192 38 H -2.8811 7.7223 -4.0573 H 1 LIG1 0.0622 39 H -4.3550 9.0280 -0.2241 H 1 LIG1 0.0622 40 H -5.1814 7.7258 -4.9426 H 1 LIG1 0.0654 41 H -6.6549 9.0298 -1.1088 H 1 LIG1 0.0654 42 H -7.9992 8.6378 -2.9458 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE CEFADROXIL 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0249 1.4955 1.1063 C.2 1 LIG1 0.3513 2 O 0.9084 1.4135 0.1130 O.3 1 LIG1 -0.4763 3 OXT 0.2327 1.1645 2.2621 O.2 1 LIG1 -0.2437 4 CA -1.3000 2.0399 0.6322 C.2 1 LIG1 0.1217 5 N -1.2718 3.0594 -0.3257 N.am 1 LIG1 -0.2490 6 C -2.5033 1.5872 1.0851 C.2 1 LIG1 -0.0344 7 C -2.3005 3.4816 -1.2758 C.3 1 LIG1 0.1042 8 C -0.4870 4.1760 -0.5366 C.2 1 LIG1 0.2440 9 C -2.6980 0.4455 2.0798 C.3 1 LIG1 -0.0407 10 C -3.8506 2.1269 0.5916 C.3 1 LIG1 0.0186 11 CA -1.3899 4.6458 -1.6826 C.3 1 LIG1 0.1284 12 S -3.8177 3.7191 -0.2896 S.3 1 LIG1 -0.1311 13 O 0.5091 4.5850 0.0205 O.2 1 LIG1 -0.2731 14 N -2.0050 5.9450 -1.4380 N.am 1 LIG1 -0.3002 15 C -1.5215 7.1151 -1.8804 C.2 1 LIG1 0.2350 16 CA -2.3288 8.3712 -1.5046 C.3 1 LIG1 0.1079 17 O -0.4907 7.1999 -2.5500 O.2 1 LIG1 -0.2737 18 N -1.5120 9.5848 -1.4536 N.3 1 LIG1 -0.3163 19 C -3.4130 8.4401 -2.5305 C.ar 1 LIG1 -0.0216 20 C -4.7234 8.0062 -2.2193 C.ar 1 LIG1 -0.0532 21 C -3.1827 8.9295 -3.8404 C.ar 1 LIG1 -0.0532 22 C -5.7613 8.0568 -3.1697 C.ar 1 LIG1 -0.0199 23 C -4.2137 8.9843 -4.7981 C.ar 1 LIG1 -0.0199 24 C -5.5077 8.5471 -4.4628 C.ar 1 LIG1 0.1169 25 O -6.5122 8.5961 -5.3848 O.3 1 LIG1 -0.5068 26 H -2.4619 2.7647 -2.0824 H 1 LIG1 0.0644 27 H 1.7377 1.0921 0.4311 H 1 LIG1 0.2954 28 H -3.5187 -0.1944 1.7545 H 1 LIG1 0.0275 29 H -1.8328 -0.2054 2.1889 H 1 LIG1 0.0275 30 H -2.9553 0.8452 3.0608 H 1 LIG1 0.0275 31 H -4.2906 1.3810 -0.0707 H 1 LIG1 0.0423 32 H -4.5286 2.2356 1.4387 H 1 LIG1 0.0423 33 HA -0.9730 4.5197 -2.6832 H 1 LIG1 0.0622 34 H -2.8562 5.9501 -0.8946 H 1 LIG1 0.1496 35 HA -2.7546 8.2225 -0.5108 H 1 LIG1 0.0605 36 H1 -1.8535 10.2908 -2.0896 H 1 LIG1 0.1192 37 H2 -1.5050 9.9960 -0.5315 H 1 LIG1 0.1192 38 H -4.9402 7.6240 -1.2324 H 1 LIG1 0.0622 39 H -2.1939 9.2629 -4.1205 H 1 LIG1 0.0622 40 H -6.7518 7.7179 -2.9035 H 1 LIG1 0.0654 41 H -4.0044 9.3609 -5.7886 H 1 LIG1 0.0654 42 H -6.2345 8.9407 -6.2196 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 27 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 am 9 6 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 26 1 14 8 11 1 15 8 13 2 16 9 28 1 17 9 29 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 14 1 23 11 33 1 24 14 15 am 25 14 34 1 26 15 16 1 27 15 17 2 28 16 18 1 29 16 19 1 30 16 35 1 31 18 36 1 32 18 37 1 33 19 20 ar 34 19 21 ar 35 20 22 ar 36 20 38 1 37 21 23 ar 38 21 39 1 39 22 24 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 25 1 44 25 42 1 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.1952 -0.0011 -0.3150 C.2 1 LIG1 0.2369 2 C -0.9427 -1.4973 -0.0078 C.3 1 LIG1 0.1050 3 O -2.0349 0.2536 -1.1799 O.2 1 LIG1 -0.2735 4 N -0.5230 0.9918 0.3273 N.am 1 LIG1 -0.2884 5 C -1.6526 -2.0983 1.2345 C.3 1 LIG1 0.0180 6 N 0.4391 -1.9417 -0.2291 N.am 1 LIG1 -0.3021 7 C -0.6601 2.4313 0.0141 C.3 1 LIG1 0.1020 8 C 0.3497 0.8158 1.4906 C.3 1 LIG1 0.0156 9 C -3.1550 -1.9355 1.3076 C.ar 1 LIG1 0.0610 10 C 1.4041 -2.2693 0.6512 C.2 1 LIG1 0.2340 11 C -0.4345 2.7930 -1.4684 C.2 1 LIG1 0.2310 12 C 0.4021 3.1387 0.8709 C.3 1 LIG1 -0.0243 13 C 0.6298 2.2102 2.0441 C.3 1 LIG1 -0.0350 14 C -4.0756 -1.7576 0.2927 C.ar 1 LIG1 0.0243 15 N -3.8444 -2.0050 2.5236 N.ar 1 LIG1 -0.2408 16 O 1.2310 -2.3193 1.8676 O.2 1 LIG1 -0.2738 17 C 2.8049 -2.5753 0.0878 C.3 1 LIG1 0.0998 18 N -1.2022 3.7566 -1.9809 N.am 1 LIG1 -0.3278 19 O 0.4332 2.2284 -2.1326 O.2 1 LIG1 -0.2740 20 N -5.3181 -1.6925 0.8971 N.ar 1 LIG1 -0.3506 21 C -5.1224 -1.8473 2.2063 C.ar 1 LIG1 0.0936 22 C 3.8803 -1.5626 0.5293 C.3 1 LIG1 -0.0177 23 N 2.8801 -2.5304 -1.3669 N.am 1 LIG1 -0.3040 24 C 4.0578 -0.6224 -0.6708 C.3 1 LIG1 0.0261 25 C 3.5317 -1.4606 -1.8246 C.2 1 LIG1 0.2137 26 O 3.6995 -1.1741 -3.0070 O.2 1 LIG1 -0.2758 27 H -1.4333 -2.0063 -0.8391 H 1 LIG1 0.0598 28 H -1.4525 -3.1691 1.2854 H 1 LIG1 0.0351 29 H -1.2422 -1.6756 2.1493 H 1 LIG1 0.0351 30 H 0.7272 -1.9421 -1.1971 H 1 LIG1 0.1495 31 H -1.6575 2.7439 0.3289 H 1 LIG1 0.0597 32 H -0.0779 0.1741 2.2584 H 1 LIG1 0.0465 33 H 1.2937 0.3885 1.1578 H 1 LIG1 0.0465 34 H 1.3432 3.2486 0.3280 H 1 LIG1 0.0288 35 H 0.0882 4.1344 1.1862 H 1 LIG1 0.0288 36 H -0.0936 2.4390 2.8278 H 1 LIG1 0.0281 37 H 1.6268 2.3032 2.4759 H 1 LIG1 0.0281 38 H -3.9518 -1.6739 -0.7770 H 1 LIG1 0.0825 39 H 3.0816 -3.5759 0.4223 H 1 LIG1 0.0595 40 H -1.0806 4.0265 -2.9460 H 1 LIG1 0.1450 41 H -1.9025 4.2053 -1.4091 H 1 LIG1 0.1450 42 H -6.2068 -1.5626 0.4348 H 1 LIG1 0.1662 43 H -5.9212 -1.8485 2.9336 H 1 LIG1 0.1027 44 H 3.6126 -1.0179 1.4360 H 1 LIG1 0.0292 45 H 4.8185 -2.0813 0.7320 H 1 LIG1 0.0292 46 H 2.4640 -3.2352 -1.9583 H 1 LIG1 0.1494 47 H 3.4449 0.2742 -0.5695 H 1 LIG1 0.0359 48 H 5.0968 -0.3276 -0.8202 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6084 -0.0076 -0.2138 C.2 1 LIG1 0.2369 2 C -0.2466 -1.3353 0.4828 C.3 1 LIG1 0.1050 3 O -0.6582 0.0054 -1.4453 O.2 1 LIG1 -0.2735 4 N -0.8907 1.0955 0.5201 N.am 1 LIG1 -0.2884 5 C -1.3901 -2.3730 0.4789 C.3 1 LIG1 0.0180 6 N 0.9364 -1.9030 -0.1595 N.am 1 LIG1 -0.3021 7 C -1.3046 2.3746 -0.0770 C.3 1 LIG1 0.1020 8 C -0.8780 1.1886 1.9841 C.3 1 LIG1 0.0156 9 C -2.6597 -1.9212 1.1570 C.ar 1 LIG1 0.0610 10 C 1.8764 -2.6599 0.4312 C.2 1 LIG1 0.2340 11 C -0.1093 3.1602 -0.6519 C.2 1 LIG1 0.2310 12 C -1.9544 3.1396 1.0850 C.3 1 LIG1 -0.0243 13 C -1.2246 2.6395 2.3211 C.3 1 LIG1 -0.0350 14 C -3.7996 -1.3891 0.5892 C.ar 1 LIG1 0.0243 15 N -2.8307 -1.9761 2.5444 N.ar 1 LIG1 -0.2408 16 O 1.8209 -2.9874 1.6160 O.2 1 LIG1 -0.2738 17 C 3.0627 -3.1381 -0.4275 C.3 1 LIG1 0.0998 18 N -0.3629 3.9790 -1.6746 N.am 1 LIG1 -0.3278 19 O 1.0200 3.0447 -0.1783 O.2 1 LIG1 -0.2740 20 N -4.6635 -1.1181 1.6353 N.ar 1 LIG1 -0.3506 21 C -4.0435 -1.4831 2.7581 C.ar 1 LIG1 0.0936 22 C 4.4252 -2.5730 0.0206 C.3 1 LIG1 -0.0177 23 N 2.9761 -2.7448 -1.8276 N.am 1 LIG1 -0.3040 24 C 4.7446 -1.4537 -0.9799 C.3 1 LIG1 0.0261 25 C 3.8582 -1.8034 -2.1641 C.2 1 LIG1 0.2137 26 O 3.9617 -1.2796 -3.2702 O.2 1 LIG1 -0.2758 27 H 0.0155 -1.1422 1.5218 H 1 LIG1 0.0598 28 H -1.6357 -2.6393 -0.5501 H 1 LIG1 0.0351 29 H -1.0644 -3.2962 0.9599 H 1 LIG1 0.0351 30 H 1.0644 -1.6744 -1.1352 H 1 LIG1 0.1495 31 H -2.0420 2.2087 -0.8651 H 1 LIG1 0.0597 32 H -1.6294 0.5189 2.4010 H 1 LIG1 0.0465 33 H 0.0936 0.9211 2.4014 H 1 LIG1 0.0465 34 H -1.9062 4.2247 0.9809 H 1 LIG1 0.0288 35 H -3.0086 2.8671 1.1523 H 1 LIG1 0.0288 36 H -1.8167 2.7326 3.2320 H 1 LIG1 0.0281 37 H -0.3074 3.2135 2.4603 H 1 LIG1 0.0281 38 H -4.0517 -1.1819 -0.4403 H 1 LIG1 0.0825 39 H 3.0833 -4.2275 -0.3745 H 1 LIG1 0.0595 40 H 0.3908 4.5147 -2.0796 H 1 LIG1 0.1450 41 H -1.2997 4.0562 -2.0425 H 1 LIG1 0.1450 42 H -5.5893 -0.7202 1.5644 H 1 LIG1 0.1662 43 H -4.4822 -1.3870 3.7405 H 1 LIG1 0.1027 44 H 4.4214 -2.2090 1.0492 H 1 LIG1 0.0292 45 H 5.1883 -3.3502 -0.0413 H 1 LIG1 0.0292 46 H 2.2970 -3.1364 -2.4641 H 1 LIG1 0.1494 47 H 4.4561 -0.4766 -0.5910 H 1 LIG1 0.0359 48 H 5.7996 -1.4287 -1.2544 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0858 0.1991 0.8443 C.2 1 LIG1 0.2369 2 C -0.3025 -1.2448 0.4530 C.3 1 LIG1 0.1050 3 O 1.1431 0.3768 1.4515 O.2 1 LIG1 -0.2735 4 N -0.7415 1.2312 0.5495 N.am 1 LIG1 -0.2884 5 C -0.8818 -2.0918 1.6139 C.3 1 LIG1 0.0180 6 N 0.7863 -1.9154 -0.2687 N.am 1 LIG1 -0.3021 7 C -0.4740 2.6175 0.9625 C.3 1 LIG1 0.1020 8 C -2.0215 1.1431 -0.1631 C.3 1 LIG1 0.0156 9 C -2.1908 -1.5921 2.1743 C.ar 1 LIG1 0.0610 10 C 1.8491 -2.5852 0.2183 C.2 1 LIG1 0.2340 11 C 0.5694 3.3014 0.0570 C.2 1 LIG1 0.2310 12 C -1.8377 3.3140 0.8493 C.3 1 LIG1 -0.0243 13 C -2.5467 2.5752 -0.2740 C.3 1 LIG1 -0.0350 14 C -3.4722 -1.9912 1.8532 C.ar 1 LIG1 0.0243 15 N -2.2639 -0.5818 3.1406 N.ar 1 LIG1 -0.2408 16 O 2.0657 -2.7367 1.4193 O.2 1 LIG1 -0.2738 17 C 2.8435 -3.1820 -0.7960 C.3 1 LIG1 0.0998 18 N 1.3156 4.2572 0.6143 N.am 1 LIG1 -0.3278 19 O 0.6947 2.9874 -1.1256 O.2 1 LIG1 -0.2740 20 N -4.3240 -1.2197 2.6239 N.ar 1 LIG1 -0.3506 21 C -3.5606 -0.4109 3.3594 C.ar 1 LIG1 0.0936 22 C 4.2462 -2.5446 -0.7397 C.3 1 LIG1 -0.0177 23 N 2.4484 -3.0090 -2.1876 N.am 1 LIG1 -0.3040 24 C 4.3002 -1.5871 -1.9381 C.3 1 LIG1 0.0261 25 C 3.2011 -2.1232 -2.8407 C.2 1 LIG1 0.2137 26 O 3.0493 -1.7760 -4.0090 O.2 1 LIG1 -0.2758 27 H -1.0848 -1.2078 -0.3018 H 1 LIG1 0.0598 28 H -1.0446 -3.1128 1.2669 H 1 LIG1 0.0351 29 H -0.1767 -2.1580 2.4425 H 1 LIG1 0.0351 30 H 0.7385 -1.8478 -1.2750 H 1 LIG1 0.1495 31 H -0.1314 2.6487 1.9988 H 1 LIG1 0.0597 32 H -1.9059 0.7019 -1.1539 H 1 LIG1 0.0465 33 H -2.7213 0.5329 0.4069 H 1 LIG1 0.0465 34 H -2.3915 3.1760 1.7790 H 1 LIG1 0.0288 35 H -1.7711 4.3878 0.6677 H 1 LIG1 0.0288 36 H -2.2521 3.0016 -1.2340 H 1 LIG1 0.0281 37 H -3.6331 2.6343 -0.2029 H 1 LIG1 0.0281 38 H -3.8334 -2.7335 1.1569 H 1 LIG1 0.0825 39 H 2.9185 -4.2500 -0.5873 H 1 LIG1 0.0595 40 H 2.0093 4.7334 0.0567 H 1 LIG1 0.1450 41 H 1.1907 4.4948 1.5873 H 1 LIG1 0.1450 42 H -5.3334 -1.2603 2.6304 H 1 LIG1 0.1662 43 H -3.9560 0.3090 4.0610 H 1 LIG1 0.1027 44 H 4.4457 -2.0288 0.2008 H 1 LIG1 0.0292 45 H 5.0097 -3.3160 -0.8505 H 1 LIG1 0.0292 46 H 1.6715 -3.5043 -2.6006 H 1 LIG1 0.1494 47 H 4.0572 -0.5657 -1.6433 H 1 LIG1 0.0359 48 H 5.2722 -1.5922 -2.4321 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2948 0.1486 -0.1352 C.2 1 LIG1 0.2369 2 C -0.1193 -1.2989 0.3695 C.3 1 LIG1 0.1050 3 O -0.2366 0.3506 -1.3497 O.2 1 LIG1 -0.2735 4 N -0.5300 1.1542 0.7415 N.am 1 LIG1 -0.2884 5 C -1.3598 -2.1926 0.1508 C.3 1 LIG1 0.0180 6 N 1.0393 -1.8987 -0.2887 N.am 1 LIG1 -0.3021 7 C -0.7253 2.5533 0.3303 C.3 1 LIG1 0.1020 8 C -0.5635 1.0347 2.2029 C.3 1 LIG1 0.0156 9 C -2.6225 -1.7046 0.8161 C.ar 1 LIG1 0.0610 10 C 1.8501 -2.8374 0.2283 C.2 1 LIG1 0.2340 11 C -2.1443 2.8045 -0.2167 C.2 1 LIG1 0.2310 12 C -0.4850 3.3623 1.6134 C.3 1 LIG1 -0.0243 13 C -0.9050 2.4267 2.7355 C.3 1 LIG1 -0.0350 14 C -3.6708 -0.9981 0.2636 C.ar 1 LIG1 0.0243 15 N -2.8851 -1.9127 2.1744 N.ar 1 LIG1 -0.2408 16 O 1.6820 -3.3201 1.3475 O.2 1 LIG1 -0.2738 17 C 3.0294 -3.3276 -0.6336 C.3 1 LIG1 0.0998 18 N -2.2641 3.7142 -1.1856 N.am 1 LIG1 -0.3278 19 O -3.1192 2.2055 0.2338 O.2 1 LIG1 -0.2740 20 N -4.5669 -0.7665 1.2916 N.ar 1 LIG1 -0.3506 21 C -4.0554 -1.3259 2.3885 C.ar 1 LIG1 0.0936 22 C 4.4148 -3.0194 -0.0315 C.3 1 LIG1 -0.0177 23 N 3.0901 -2.7180 -1.9554 N.am 1 LIG1 -0.3040 24 C 4.9382 -1.8135 -0.8239 C.3 1 LIG1 0.0261 25 C 4.1010 -1.8596 -2.0918 C.2 1 LIG1 0.2137 26 O 4.3443 -1.1907 -3.0927 O.2 1 LIG1 -0.2758 27 H 0.0926 -1.2867 1.4378 H 1 LIG1 0.0598 28 H -1.5579 -2.2827 -0.9182 H 1 LIG1 0.0351 29 H -1.1642 -3.2045 0.5078 H 1 LIG1 0.0351 30 H 1.2539 -1.5515 -1.2129 H 1 LIG1 0.1495 31 H 0.0111 2.8367 -0.4245 H 1 LIG1 0.0597 32 H -1.2943 0.3011 2.5411 H 1 LIG1 0.0465 33 H 0.4209 0.7299 2.5613 H 1 LIG1 0.0465 34 H 0.5789 3.5846 1.7067 H 1 LIG1 0.0288 35 H -1.0179 4.3141 1.6410 H 1 LIG1 0.0288 36 H -1.9819 2.5048 2.8920 H 1 LIG1 0.0281 37 H -0.4143 2.6501 3.6832 H 1 LIG1 0.0281 38 H -3.8364 -0.6382 -0.7411 H 1 LIG1 0.0825 39 H 2.9155 -4.4056 -0.7548 H 1 LIG1 0.0595 40 H -3.1762 3.9144 -1.5688 H 1 LIG1 0.1450 41 H -1.4470 4.1933 -1.5347 H 1 LIG1 0.1450 42 H -5.4385 -0.2602 1.2266 H 1 LIG1 0.1662 43 H -4.5417 -1.3022 3.3527 H 1 LIG1 0.1027 44 H 4.3818 -2.8173 1.0402 H 1 LIG1 0.0292 45 H 5.0806 -3.8714 -0.1764 H 1 LIG1 0.0292 46 H 2.4154 -2.9164 -2.6800 H 1 LIG1 0.1494 47 H 4.7453 -0.8772 -0.2993 H 1 LIG1 0.0359 48 H 6.0048 -1.8869 -1.0377 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1356 1.1332 0.2104 C.2 1 LIG1 0.2369 2 C -0.6156 -0.3338 0.2498 C.3 1 LIG1 0.1050 3 O 1.0728 1.3632 0.1359 O.2 1 LIG1 -0.2735 4 N -1.0435 2.1361 0.2816 N.am 1 LIG1 -0.2884 5 C -0.8520 -0.8710 1.6862 C.3 1 LIG1 0.0180 6 N 0.2012 -1.2119 -0.6024 N.am 1 LIG1 -0.3021 7 C -0.6758 3.5606 0.2887 C.3 1 LIG1 0.1020 8 C -2.5021 1.9769 0.3082 C.3 1 LIG1 0.0156 9 C -1.4812 -2.2407 1.8072 C.ar 1 LIG1 0.0610 10 C 1.3451 -1.8546 -0.3047 C.2 1 LIG1 0.2340 11 C -0.1686 4.0189 1.6703 C.2 1 LIG1 0.2310 12 C -1.9757 4.2885 -0.0845 C.3 1 LIG1 -0.0243 13 C -3.0796 3.3866 0.4442 C.3 1 LIG1 -0.0350 14 C -2.0523 -3.0401 0.8352 C.ar 1 LIG1 0.0243 15 N -1.5849 -2.8969 3.0387 N.ar 1 LIG1 -0.2408 16 O 1.9166 -1.7709 0.7822 O.2 1 LIG1 -0.2738 17 C 1.9445 -2.7017 -1.4383 C.3 1 LIG1 0.0998 18 N 0.7253 5.0097 1.6856 N.am 1 LIG1 -0.3278 19 O -0.5828 3.5030 2.7072 O.2 1 LIG1 -0.2740 20 N -2.4872 -4.1860 1.4766 N.ar 1 LIG1 -0.3506 21 C -2.1883 -4.0465 2.7681 C.ar 1 LIG1 0.0936 22 C 2.8748 -1.9114 -2.3796 C.3 1 LIG1 -0.0177 23 N 2.7903 -3.7744 -0.9389 N.am 1 LIG1 -0.3040 24 C 4.3007 -2.2955 -1.9616 C.3 1 LIG1 0.0261 25 C 4.0870 -3.5818 -1.1808 C.2 1 LIG1 0.2137 26 O 5.0006 -4.3252 -0.8322 O.2 1 LIG1 -0.2758 27 H -1.5822 -0.3633 -0.2505 H 1 LIG1 0.0598 28 H 0.0823 -0.8766 2.2470 H 1 LIG1 0.0351 29 H -1.4976 -0.1826 2.2312 H 1 LIG1 0.0351 30 H -0.1470 -1.3403 -1.5411 H 1 LIG1 0.1495 31 H 0.0884 3.7633 -0.4644 H 1 LIG1 0.0597 32 H -2.8329 1.5326 -0.6315 H 1 LIG1 0.0465 33 H -2.8367 1.3386 1.1259 H 1 LIG1 0.0465 34 H -2.0410 5.3041 0.3090 H 1 LIG1 0.0288 35 H -2.0528 4.3569 -1.1705 H 1 LIG1 0.0288 36 H -4.0232 3.5115 -0.0875 H 1 LIG1 0.0281 37 H -3.2591 3.6093 1.4970 H 1 LIG1 0.0281 38 H -2.1795 -2.8921 -0.2268 H 1 LIG1 0.0825 39 H 1.1279 -3.1458 -2.0097 H 1 LIG1 0.0595 40 H 1.0814 5.3425 2.5696 H 1 LIG1 0.1450 41 H 1.0469 5.4160 0.8195 H 1 LIG1 0.1450 42 H -2.9490 -4.9771 1.0508 H 1 LIG1 0.1662 43 H -2.4157 -4.7904 3.5176 H 1 LIG1 0.1027 44 H 2.7008 -2.2126 -3.4136 H 1 LIG1 0.0292 45 H 2.7147 -0.8332 -2.3279 H 1 LIG1 0.0292 46 H 2.4255 -4.5551 -0.4132 H 1 LIG1 0.1494 47 H 4.9598 -2.4448 -2.8173 H 1 LIG1 0.0359 48 H 4.7388 -1.5444 -1.3035 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.7561 0.3331 -0.2704 C.2 1 LIG1 0.2369 2 C -0.2475 -1.0472 0.1967 C.3 1 LIG1 0.1050 3 O -0.8748 0.5135 -1.4838 O.2 1 LIG1 -0.2735 4 N -1.0916 1.2871 0.6373 N.am 1 LIG1 -0.2884 5 C -1.2796 -2.1842 0.0258 C.3 1 LIG1 0.0180 6 N 0.9710 -1.3777 -0.5400 N.am 1 LIG1 -0.3021 7 C -1.5683 2.6472 0.3072 C.3 1 LIG1 0.1020 8 C -1.1008 1.0876 2.0901 C.3 1 LIG1 0.0156 9 C -2.5782 -1.9869 0.7677 C.ar 1 LIG1 0.0610 10 C 1.9884 -2.1263 -0.0873 C.2 1 LIG1 0.2340 11 C -0.7013 3.4211 -0.7068 C.2 1 LIG1 0.2310 12 C -1.5919 3.4030 1.6453 C.3 1 LIG1 -0.0243 13 C -1.7582 2.3249 2.6966 C.3 1 LIG1 -0.0350 14 C -3.7685 -1.4669 0.3013 C.ar 1 LIG1 0.0243 15 N -2.7293 -2.3166 2.1189 N.ar 1 LIG1 -0.2408 16 O 2.0020 -2.6407 1.0319 O.2 1 LIG1 -0.2738 17 C 3.1701 -2.3032 -1.0524 C.3 1 LIG1 0.0998 18 N -1.3417 4.1915 -1.5884 N.am 1 LIG1 -0.3278 19 O 0.5258 3.3440 -0.6799 O.2 1 LIG1 -0.2740 20 N -4.6432 -1.4785 1.3732 N.ar 1 LIG1 -0.3506 21 C -3.9804 -1.9877 2.4122 C.ar 1 LIG1 0.0936 22 C 4.1618 -1.1235 -0.9491 C.3 1 LIG1 -0.0177 23 N 3.9818 -3.4604 -0.7098 N.am 1 LIG1 -0.3040 24 C 5.5619 -1.7495 -0.9926 C.3 1 LIG1 0.0261 25 C 5.2892 -3.2097 -0.6799 C.2 1 LIG1 0.2137 26 O 6.1714 -4.0276 -0.4316 O.2 1 LIG1 -0.2758 27 H 0.0229 -1.0019 1.2507 H 1 LIG1 0.0598 28 H -1.5151 -2.3041 -1.0327 H 1 LIG1 0.0351 29 H -0.8517 -3.1344 0.3480 H 1 LIG1 0.0351 30 H 1.0466 -0.9852 -1.4678 H 1 LIG1 0.1495 31 H -2.5858 2.5482 -0.0757 H 1 LIG1 0.0597 32 H -1.6367 0.1876 2.3879 H 1 LIG1 0.0465 33 H -0.0715 1.0047 2.4424 H 1 LIG1 0.0465 34 H -0.6469 3.9200 1.8238 H 1 LIG1 0.0288 35 H -2.3860 4.1492 1.6888 H 1 LIG1 0.0288 36 H -2.8213 2.1310 2.8452 H 1 LIG1 0.0281 37 H -1.3337 2.6008 3.6623 H 1 LIG1 0.0281 38 H -4.0495 -1.0954 -0.6732 H 1 LIG1 0.0825 39 H 2.8124 -2.4242 -2.0763 H 1 LIG1 0.0595 40 H -0.8091 4.7194 -2.2641 H 1 LIG1 0.1450 41 H -2.3498 4.2398 -1.5822 H 1 LIG1 0.1450 42 H -5.6028 -1.1628 1.3711 H 1 LIG1 0.1662 43 H -4.4162 -2.1189 3.3919 H 1 LIG1 0.1027 44 H 4.0155 -0.4089 -1.7598 H 1 LIG1 0.0292 45 H 4.0435 -0.5750 -0.0123 H 1 LIG1 0.0292 46 H 3.5767 -4.3621 -0.5046 H 1 LIG1 0.1494 47 H 6.0056 -1.6690 -1.9854 H 1 LIG1 0.0359 48 H 6.2396 -1.3018 -0.2651 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE PROTIRELIN 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0374 1.0947 0.7800 C.2 1 LIG1 0.2369 2 C -0.6050 -0.3236 0.5505 C.3 1 LIG1 0.1050 3 O 1.1843 1.2256 0.8713 O.2 1 LIG1 -0.2735 4 N -0.8848 2.1493 0.9089 N.am 1 LIG1 -0.2884 5 C -0.9028 -1.0969 1.8626 C.3 1 LIG1 0.0180 6 N 0.1843 -1.0774 -0.4358 N.am 1 LIG1 -0.3021 7 C -0.4724 3.5564 1.0984 C.3 1 LIG1 0.1020 8 C -2.3470 2.0393 0.9543 C.3 1 LIG1 0.0156 9 C -1.6069 -2.4282 1.7249 C.ar 1 LIG1 0.0610 10 C 1.2812 -1.8332 -0.2466 C.2 1 LIG1 0.2340 11 C 0.5741 4.0747 0.0910 C.2 1 LIG1 0.2310 12 C -1.7652 4.3772 0.9647 C.3 1 LIG1 -0.0243 13 C -2.8749 3.4180 1.3450 C.3 1 LIG1 -0.0350 14 C -2.1919 -3.0084 0.6154 C.ar 1 LIG1 0.0243 15 N -1.7795 -3.2856 2.8171 N.ar 1 LIG1 -0.2408 16 O 1.8226 -1.9967 0.8467 O.2 1 LIG1 -0.2738 17 C 1.8671 -2.4790 -1.5121 C.3 1 LIG1 0.0998 18 N 1.5157 4.8943 0.5626 N.am 1 LIG1 -0.3278 19 O 0.5198 3.7600 -1.0967 O.2 1 LIG1 -0.2740 20 N -2.7045 -4.2234 1.0336 N.ar 1 LIG1 -0.3506 21 C -2.4349 -4.3326 2.3344 C.ar 1 LIG1 0.0936 22 C 2.8514 -1.5702 -2.2746 C.3 1 LIG1 -0.0177 23 N 2.6538 -3.6656 -1.2146 N.am 1 LIG1 -0.3040 24 C 4.2496 -2.0930 -1.9181 C.3 1 LIG1 0.0261 25 C 3.9627 -3.4921 -1.3985 C.2 1 LIG1 0.2137 26 O 4.8350 -4.3303 -1.1852 O.2 1 LIG1 -0.2758 27 H -1.5587 -0.2108 0.0380 H 1 LIG1 0.0598 28 H 0.0166 -1.2567 2.4251 H 1 LIG1 0.0351 29 H -1.5231 -0.4834 2.5153 H 1 LIG1 0.0351 30 H -0.1400 -1.0010 -1.3887 H 1 LIG1 0.1495 31 H -0.0845 3.6460 2.1147 H 1 LIG1 0.0597 32 H -2.7137 1.7756 -0.0388 H 1 LIG1 0.0465 33 H -2.6929 1.2820 1.6576 H 1 LIG1 0.0465 34 H -1.7583 5.2705 1.5901 H 1 LIG1 0.0288 35 H -1.9234 4.7009 -0.0660 H 1 LIG1 0.0288 36 H -3.8274 3.6578 0.8713 H 1 LIG1 0.0281 37 H -3.0240 3.4542 2.4250 H 1 LIG1 0.0281 38 H -2.2811 -2.6674 -0.4052 H 1 LIG1 0.0825 39 H 1.0440 -2.7678 -2.1676 H 1 LIG1 0.0595 40 H 2.2156 5.2594 -0.0665 H 1 LIG1 0.1450 41 H 1.5321 5.1379 1.5419 H 1 LIG1 0.1450 42 H -3.1950 -4.8988 0.4647 H 1 LIG1 0.1662 43 H -2.7221 -5.1837 2.9344 H 1 LIG1 0.1027 44 H 2.6869 -1.6626 -3.3491 H 1 LIG1 0.0292 45 H 2.7376 -0.5146 -2.0220 H 1 LIG1 0.0292 46 H 2.2437 -4.5136 -0.8516 H 1 LIG1 0.1494 47 H 4.9202 -2.1087 -2.7776 H 1 LIG1 0.0359 48 H 4.7054 -1.5012 -1.1236 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 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-2.0358 -1.5443 C.3 1 LIG1 0.0998 18 N 0.0070 4.6081 1.1424 N.am 1 LIG1 -0.3278 19 O 0.7677 3.1057 -0.3378 O.2 1 LIG1 -0.2740 20 N -3.8094 -1.4796 3.6522 N.ar 1 LIG1 -0.3506 21 C -2.8319 -2.0023 4.3936 C.ar 1 LIG1 0.0936 22 C 3.7044 -0.9741 -1.5691 C.3 1 LIG1 -0.0177 23 N 3.2766 -3.2690 -1.8897 N.am 1 LIG1 -0.3040 24 C 5.0160 -1.7591 -1.4320 C.3 1 LIG1 0.0261 25 C 4.6040 -3.1708 -1.8157 C.2 1 LIG1 0.2137 26 O 5.4039 -4.0795 -2.0240 O.2 1 LIG1 -0.2758 27 H 0.7115 -1.3688 2.0463 H 1 LIG1 0.0598 28 H -1.6516 -2.0646 0.2980 H 1 LIG1 0.0351 29 H -0.6903 -3.1181 1.2834 H 1 LIG1 0.0351 30 H 0.7213 -0.5435 -0.7268 H 1 LIG1 0.1495 31 H -1.6126 2.7354 1.8404 H 1 LIG1 0.0597 32 H -0.8870 0.1694 -1.3071 H 1 LIG1 0.0465 33 H -2.3837 -0.0729 -0.3959 H 1 LIG1 0.0465 34 H -3.3941 2.6069 0.3415 H 1 LIG1 0.0288 35 H -2.5011 3.8765 -0.4821 H 1 LIG1 0.0288 36 H -1.5232 2.3033 -2.0122 H 1 LIG1 0.0281 37 H -3.1447 1.6353 -1.8421 H 1 LIG1 0.0281 38 H -3.9426 -1.0393 1.5374 H 1 LIG1 0.0825 39 H 1.8539 -1.8212 -2.3236 H 1 LIG1 0.0595 40 H 0.7842 5.2257 0.9593 H 1 LIG1 0.1450 41 H -0.6997 4.8625 1.8168 H 1 LIG1 0.1450 42 H -4.7152 -1.1777 3.9822 H 1 LIG1 0.1662 43 H -2.9113 -2.1626 5.4589 H 1 LIG1 0.1027 44 H 3.6914 -0.4433 -2.5221 H 1 LIG1 0.0292 45 H 3.5970 -0.2243 -0.7835 H 1 LIG1 0.0292 46 H 2.7861 -4.1243 -2.1061 H 1 LIG1 0.1494 47 H 5.8015 -1.3745 -2.0830 H 1 LIG1 0.0359 48 H 5.3761 -1.7571 -0.4027 H 1 LIG1 0.0359 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 27 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 28 1 11 5 29 1 12 6 10 am 13 6 30 1 14 7 11 1 15 7 12 1 16 7 31 1 17 8 13 1 18 8 32 1 19 8 33 1 20 9 14 ar 21 9 15 ar 22 10 16 2 23 10 17 1 24 11 18 am 25 11 19 2 26 12 13 1 27 12 34 1 28 12 35 1 29 13 36 1 30 13 37 1 31 14 20 ar 32 14 38 1 33 15 21 ar 34 17 22 1 35 17 23 1 36 17 39 1 37 18 40 1 38 18 41 1 39 20 21 ar 40 20 42 1 41 21 43 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 am 46 23 46 1 47 24 25 1 48 24 47 1 49 24 48 1 50 25 26 2 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.9144 1.5833 0.1373 C.2 1 LIG1 0.2330 2 CA 0.3302 0.6816 0.2860 C.3 1 LIG1 0.0827 3 O -1.8352 1.4152 0.9379 O.2 1 LIG1 -0.2739 4 N -0.9977 2.5183 -0.8434 N.am 1 LIG1 -0.2867 5 N 0.5633 -0.1270 -0.9334 N.3 1 LIG1 -0.2937 6 CB 1.5611 1.4738 0.7732 C.3 1 LIG1 -0.0411 7 CA -2.1865 3.3620 -1.0389 C.3 1 LIG1 0.1228 8 CD 0.0531 2.8858 -1.8014 C.3 1 LIG1 0.0156 9 CA 1.6337 -1.1521 -0.9288 C.3 1 LIG1 0.1065 10 C -3.3345 2.5842 -1.7052 C.2 1 LIG1 0.3255 11 CB -1.7043 4.5247 -1.9173 C.3 1 LIG1 -0.0225 12 CG -0.5544 3.9441 -2.7237 C.3 1 LIG1 -0.0349 13 C 2.9991 -0.5505 -1.3444 C.3 1 LIG1 -0.0232 14 C 1.6851 -2.0119 0.3484 C.2 1 LIG1 0.3219 15 O -3.1026 1.9712 -2.9015 O.3 1 LIG1 -0.4793 16 OXT -4.4347 2.5137 -1.1631 O.2 1 LIG1 -0.2489 17 C 4.0038 -1.5934 -1.8663 C.3 1 LIG1 -0.0258 18 O 0.5803 -2.7654 0.6130 O.3 1 LIG1 -0.4795 19 OXT 2.6666 -2.0031 1.0890 O.2 1 LIG1 -0.2492 20 C 5.3136 -0.9583 -2.2917 C.ar 1 LIG1 -0.0473 21 C 6.3440 -0.7632 -1.3480 C.ar 1 LIG1 -0.0586 22 C 5.5055 -0.5536 -3.6296 C.ar 1 LIG1 -0.0586 23 C 7.5596 -0.1695 -1.7405 C.ar 1 LIG1 -0.0615 24 C 6.7214 0.0399 -4.0214 C.ar 1 LIG1 -0.0615 25 C 7.7487 0.2317 -3.0772 C.ar 1 LIG1 -0.0617 26 HA 0.0657 -0.0022 1.0936 H 1 LIG1 0.0554 27 H -0.3063 -0.5484 -1.2290 H 1 LIG1 0.1234 28 HB1 2.2569 0.8240 1.3034 H 1 LIG1 0.0249 29 HB2 2.1094 1.9356 -0.0463 H 1 LIG1 0.0249 30 HB3 1.2805 2.2627 1.4723 H 1 LIG1 0.0249 31 HA -2.5387 3.7502 -0.0817 H 1 LIG1 0.0616 32 HD1 0.8919 3.3261 -1.2638 H 1 LIG1 0.0465 33 HD2 0.4188 2.0386 -2.3803 H 1 LIG1 0.0465 34 HA 1.3675 -1.8460 -1.7267 H 1 LIG1 0.0576 35 HB1 -2.4848 4.9526 -2.5486 H 1 LIG1 0.0289 36 HB2 -1.3300 5.3256 -1.2784 H 1 LIG1 0.0289 37 HG1 0.1687 4.6986 -3.0346 H 1 LIG1 0.0281 38 HG2 -0.9414 3.4680 -3.6253 H 1 LIG1 0.0281 39 H 2.8359 0.1885 -2.1304 H 1 LIG1 0.0289 40 H 3.4532 -0.0083 -0.5158 H 1 LIG1 0.0289 41 H -3.8684 1.5209 -3.2225 H 1 LIG1 0.2951 42 H 4.2131 -2.3445 -1.1043 H 1 LIG1 0.0314 43 H 3.5772 -2.1307 -2.7142 H 1 LIG1 0.0314 44 H 0.6722 -3.2619 1.4114 H 1 LIG1 0.2951 45 H 6.2033 -1.0667 -0.3208 H 1 LIG1 0.0620 46 H 4.7206 -0.6957 -4.3581 H 1 LIG1 0.0620 47 H 8.3466 -0.0214 -1.0157 H 1 LIG1 0.0618 48 H 6.8656 0.3488 -5.0463 H 1 LIG1 0.0618 49 H 8.6807 0.6872 -3.3779 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1834 1.5526 -0.1086 C.2 1 LIG1 0.2330 2 CA 0.9976 1.5712 0.8892 C.3 1 LIG1 0.0827 3 O -1.1744 0.8787 0.1789 O.2 1 LIG1 -0.2739 4 N -0.1092 2.2499 -1.2674 N.am 1 LIG1 -0.2867 5 N 1.4289 0.2225 1.3217 N.3 1 LIG1 -0.2937 6 CB 0.6199 2.4048 2.1232 C.3 1 LIG1 -0.0411 7 CA -1.1759 2.2411 -2.2771 C.3 1 LIG1 0.1228 8 CD 0.9750 3.1548 -1.6654 C.3 1 LIG1 0.0156 9 CA 1.6805 -0.7773 0.2606 C.3 1 LIG1 0.1065 10 C -1.1654 0.9389 -3.0963 C.2 1 LIG1 0.3255 11 CB -0.8937 3.4693 -3.1538 C.3 1 LIG1 -0.0225 12 CG 0.6092 3.6792 -3.0552 C.3 1 LIG1 -0.0349 13 C 2.8490 -0.3736 -0.6762 C.3 1 LIG1 -0.0232 14 C 1.8844 -2.1497 0.9198 C.2 1 LIG1 0.3219 15 O -0.0264 0.5923 -3.7619 O.3 1 LIG1 -0.4793 16 OXT -2.1629 0.2235 -3.1392 O.2 1 LIG1 -0.2489 17 C 2.9083 -1.1909 -1.9789 C.3 1 LIG1 -0.0258 18 O 0.8207 -2.6471 1.6128 O.3 1 LIG1 -0.4795 19 OXT 2.9515 -2.7552 0.8360 O.2 1 LIG1 -0.2492 20 C 3.9478 -0.6499 -2.9416 C.ar 1 LIG1 -0.0473 21 C 5.2214 -1.2507 -3.0248 C.ar 1 LIG1 -0.0586 22 C 3.6461 0.4642 -3.7533 C.ar 1 LIG1 -0.0586 23 C 6.1858 -0.7422 -3.9169 C.ar 1 LIG1 -0.0615 24 C 4.6109 0.9725 -4.6445 C.ar 1 LIG1 -0.0615 25 C 5.8807 0.3688 -4.7271 C.ar 1 LIG1 -0.0617 26 HA 1.8630 2.0606 0.4508 H 1 LIG1 0.0554 27 H 0.7691 -0.1503 1.9904 H 1 LIG1 0.1234 28 HB1 1.4591 2.4811 2.8154 H 1 LIG1 0.0249 29 HB2 0.3371 3.4204 1.8429 H 1 LIG1 0.0249 30 HB3 -0.2176 1.9646 2.6663 H 1 LIG1 0.0249 31 HA -2.1525 2.3470 -1.8016 H 1 LIG1 0.0616 32 HD1 1.0359 3.9778 -0.9517 H 1 LIG1 0.0465 33 HD2 1.9435 2.6573 -1.6986 H 1 LIG1 0.0465 34 HA 0.7792 -0.8845 -0.3423 H 1 LIG1 0.0576 35 HB1 -1.2348 3.3613 -4.1847 H 1 LIG1 0.0289 36 HB2 -1.4074 4.3347 -2.7329 H 1 LIG1 0.0289 37 HG1 0.9024 4.7188 -3.2043 H 1 LIG1 0.0281 38 HG2 1.1131 3.0831 -3.8171 H 1 LIG1 0.0281 39 H 2.7444 0.6675 -0.9677 H 1 LIG1 0.0289 40 H 3.8028 -0.4324 -0.1497 H 1 LIG1 0.0289 41 H -0.1258 -0.2213 -4.2317 H 1 LIG1 0.2951 42 H 3.1212 -2.2398 -1.7720 H 1 LIG1 0.0314 43 H 1.9367 -1.1687 -2.4739 H 1 LIG1 0.0314 44 H 1.0103 -3.4888 1.9974 H 1 LIG1 0.2951 45 H 5.4630 -2.1013 -2.4041 H 1 LIG1 0.0620 46 H 2.6758 0.9344 -3.6911 H 1 LIG1 0.0620 47 H 7.1601 -1.2041 -3.9789 H 1 LIG1 0.0618 48 H 4.3769 1.8259 -5.2637 H 1 LIG1 0.0618 49 H 6.6208 0.7586 -5.4104 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.0478 1.3661 -0.3628 C.2 1 LIG1 0.2330 2 CA 0.2739 0.6245 -0.0606 C.3 1 LIG1 0.0827 3 O -1.9859 1.1614 0.4085 O.2 1 LIG1 -0.2739 4 N -1.1740 2.1872 -1.4424 N.am 1 LIG1 -0.2867 5 N 0.5909 -0.3740 -1.1081 N.3 1 LIG1 -0.2937 6 CB 1.4260 1.5956 0.2728 C.3 1 LIG1 -0.0411 7 CA -2.3921 2.9519 -1.7915 C.3 1 LIG1 0.1228 8 CD -0.1464 2.4076 -2.4684 C.3 1 LIG1 0.0156 9 CA 1.7458 -1.2830 -0.9159 C.3 1 LIG1 0.1065 10 C -3.0321 3.7415 -0.6355 C.2 1 LIG1 0.3255 11 CB -1.9741 3.9053 -2.9206 C.3 1 LIG1 -0.0225 12 CG -0.8076 3.2090 -3.5878 C.3 1 LIG1 -0.0349 13 C 3.0611 -0.6508 -1.4348 C.3 1 LIG1 -0.0232 14 C 1.8508 -1.8872 0.4973 C.2 1 LIG1 0.3219 15 O -2.2512 4.6178 0.0596 O.3 1 LIG1 -0.4793 16 OXT -4.2161 3.5812 -0.3495 O.2 1 LIG1 -0.2489 17 C 4.1587 -1.6801 -1.7588 C.3 1 LIG1 -0.0258 18 O 0.8106 -2.6731 0.8958 O.3 1 LIG1 -0.4795 19 OXT 2.8162 -1.6577 1.2234 O.2 1 LIG1 -0.2492 20 C 5.4164 -1.0217 -2.2926 C.ar 1 LIG1 -0.0473 21 C 6.4110 -0.5699 -1.3999 C.ar 1 LIG1 -0.0586 22 C 5.5946 -0.8518 -3.6817 C.ar 1 LIG1 -0.0586 23 C 7.5778 0.0458 -1.8936 C.ar 1 LIG1 -0.0615 24 C 6.7617 -0.2361 -4.1748 C.ar 1 LIG1 -0.0615 25 C 7.7536 0.2123 -3.2810 C.ar 1 LIG1 -0.0617 26 HA 0.0637 0.0809 0.8615 H 1 LIG1 0.0554 27 H -0.2354 -0.9180 -1.3141 H 1 LIG1 0.1234 28 HB1 2.1589 1.1195 0.9237 H 1 LIG1 0.0249 29 HB2 1.9558 1.9343 -0.6159 H 1 LIG1 0.0249 30 HB3 1.0670 2.4784 0.8035 H 1 LIG1 0.0249 31 HA -3.1223 2.2375 -2.1745 H 1 LIG1 0.0616 32 HD1 0.6594 3.0039 -2.0424 H 1 LIG1 0.0465 33 HD2 0.2775 1.4861 -2.8649 H 1 LIG1 0.0465 34 HA 1.5530 -2.1316 -1.5730 H 1 LIG1 0.0576 35 HB1 -2.7886 4.1083 -3.6168 H 1 LIG1 0.0289 36 HB2 -1.6307 4.8640 -2.5277 H 1 LIG1 0.0289 37 HG1 -0.1213 3.9002 -4.0781 H 1 LIG1 0.0281 38 HG2 -1.1865 2.5238 -4.3474 H 1 LIG1 0.0281 39 H 2.8476 -0.0830 -2.3418 H 1 LIG1 0.0289 40 H 3.4548 0.0694 -0.7185 H 1 LIG1 0.0289 41 H -2.7308 5.0467 0.7511 H 1 LIG1 0.2951 42 H 4.4191 -2.2601 -0.8731 H 1 LIG1 0.0314 43 H 3.7925 -2.3967 -2.4951 H 1 LIG1 0.0314 44 H 0.9321 -3.0055 1.7717 H 1 LIG1 0.2951 45 H 6.2801 -0.6927 -0.3346 H 1 LIG1 0.0620 46 H 4.8366 -1.1913 -4.3724 H 1 LIG1 0.0620 47 H 8.3375 0.3908 -1.2078 H 1 LIG1 0.0618 48 H 6.8957 -0.1074 -5.2388 H 1 LIG1 0.0618 49 H 8.6482 0.6846 -3.6594 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0409 1.4154 -0.4867 C.2 1 LIG1 0.2330 2 CA 1.1366 1.7260 0.4675 C.3 1 LIG1 0.0827 3 O -0.9368 0.6739 -0.0797 O.2 1 LIG1 -0.2739 4 N -0.0642 1.9475 -1.7329 N.am 1 LIG1 -0.2867 5 N 1.6670 0.5379 1.1740 N.3 1 LIG1 -0.2937 6 CB 0.6979 2.7770 1.4985 C.3 1 LIG1 -0.0411 7 CA -1.1272 1.6850 -2.7155 C.3 1 LIG1 0.1228 8 CD 0.9773 2.7998 -2.3193 C.3 1 LIG1 0.0156 9 CA 2.0052 -0.6439 0.3511 C.3 1 LIG1 0.1065 10 C -2.3836 2.5344 -2.4262 C.2 1 LIG1 0.3255 11 CB -0.4754 2.0350 -4.0643 C.3 1 LIG1 -0.0225 12 CG 0.5001 3.1520 -3.7285 C.3 1 LIG1 -0.0349 13 C 3.1204 -0.3536 -0.6875 C.3 1 LIG1 -0.0232 14 C 2.3461 -1.8112 1.2894 C.2 1 LIG1 0.3219 15 O -3.2005 2.1361 -1.4106 O.3 1 LIG1 -0.4793 16 OXT -2.6483 3.5459 -3.0738 O.2 1 LIG1 -0.2489 17 C 3.2644 -1.4431 -1.7651 C.3 1 LIG1 -0.0258 18 O 1.3362 -2.2503 2.0934 O.3 1 LIG1 -0.4795 19 OXT 3.4708 -2.3073 1.3217 O.2 1 LIG1 -0.2492 20 C 4.1815 -1.0068 -2.8913 C.ar 1 LIG1 -0.0473 21 C 5.5435 -1.3740 -2.8828 C.ar 1 LIG1 -0.0586 22 C 3.6751 -0.2210 -3.9484 C.ar 1 LIG1 -0.0586 23 C 6.3931 -0.9601 -3.9274 C.ar 1 LIG1 -0.0615 24 C 4.5255 0.1931 -4.9919 C.ar 1 LIG1 -0.0615 25 C 5.8845 -0.1770 -4.9819 C.ar 1 LIG1 -0.0617 26 HA 1.9659 2.1677 -0.0790 H 1 LIG1 0.0554 27 H 1.0346 0.2676 1.9146 H 1 LIG1 0.1234 28 HB1 1.5276 3.0583 2.1479 H 1 LIG1 0.0249 29 HB2 0.3447 3.6865 1.0107 H 1 LIG1 0.0249 30 HB3 -0.1082 2.4060 2.1332 H 1 LIG1 0.0249 31 HA -1.4120 0.6319 -2.7046 H 1 LIG1 0.0616 32 HD1 1.1492 3.6985 -1.7252 H 1 LIG1 0.0465 33 HD2 1.9135 2.2459 -2.3843 H 1 LIG1 0.0465 34 HA 1.1127 -0.9622 -0.1867 H 1 LIG1 0.0576 35 HB1 0.0796 1.1693 -4.4286 H 1 LIG1 0.0289 36 HB2 -1.1843 2.3110 -4.8463 H 1 LIG1 0.0289 37 HG1 -0.0220 4.1095 -3.7149 H 1 LIG1 0.0281 38 HG2 1.3188 3.2300 -4.4444 H 1 LIG1 0.0281 39 H 2.8971 0.5703 -1.2130 H 1 LIG1 0.0289 40 H 4.0773 -0.1820 -0.1920 H 1 LIG1 0.0289 41 H -3.9392 2.7141 -1.2998 H 1 LIG1 0.2951 42 H 3.6392 -2.3717 -1.3342 H 1 LIG1 0.0314 43 H 2.2869 -1.6759 -2.1896 H 1 LIG1 0.0314 44 H 1.6102 -2.9632 2.6494 H 1 LIG1 0.2951 45 H 5.9403 -1.9715 -2.0750 H 1 LIG1 0.0620 46 H 2.6343 0.0688 -3.9592 H 1 LIG1 0.0620 47 H 7.4356 -1.2425 -3.9189 H 1 LIG1 0.0618 48 H 4.1355 0.7952 -5.7993 H 1 LIG1 0.0618 49 H 6.5367 0.1406 -5.7821 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.7786 0.7311 -1.2211 C.2 1 LIG1 0.2330 2 CA -0.2679 -0.5620 -1.9002 C.3 1 LIG1 0.0827 3 O -1.5871 0.6061 -0.3000 O.2 1 LIG1 -0.2739 4 N -0.3141 1.9455 -1.6166 N.am 1 LIG1 -0.2867 5 N 0.4522 -1.4474 -0.9624 N.3 1 LIG1 -0.2937 6 CB -1.4514 -1.3307 -2.5102 C.3 1 LIG1 -0.0411 7 CA -0.7584 3.2516 -1.0868 C.3 1 LIG1 0.1228 8 CD 0.7546 2.1460 -2.6007 C.3 1 LIG1 0.0156 9 CA 1.6867 -0.8895 -0.3775 C.3 1 LIG1 0.1065 10 C -2.2824 3.4363 -0.9797 C.2 1 LIG1 0.3255 11 CB -0.1502 4.3027 -2.0272 C.3 1 LIG1 -0.0225 12 CG 1.0892 3.6363 -2.5888 C.3 1 LIG1 -0.0349 13 C 2.8628 -0.9176 -1.3880 C.3 1 LIG1 -0.0232 14 C 1.9963 -1.6390 0.9275 C.2 1 LIG1 0.3219 15 O -3.0381 3.2396 -2.0982 O.3 1 LIG1 -0.4793 16 OXT -2.8001 3.7502 0.0893 O.2 1 LIG1 -0.2489 17 C 4.0415 -0.0152 -0.9817 C.3 1 LIG1 -0.0258 18 O 1.0535 -1.5495 1.9085 O.3 1 LIG1 -0.4795 19 OXT 3.0309 -2.2878 1.0722 O.2 1 LIG1 -0.2492 20 C 5.1085 0.0460 -2.0571 C.ar 1 LIG1 -0.0473 21 C 5.0485 1.0385 -3.0581 C.ar 1 LIG1 -0.0586 22 C 6.1608 -0.8934 -2.0656 C.ar 1 LIG1 -0.0586 23 C 6.0370 1.0924 -4.0601 C.ar 1 LIG1 -0.0615 24 C 7.1490 -0.8387 -3.0680 C.ar 1 LIG1 -0.0615 25 C 7.0875 0.1543 -4.0650 C.ar 1 LIG1 -0.0617 26 HA 0.3895 -0.3352 -2.7346 H 1 LIG1 0.0554 27 H -0.1750 -1.7494 -0.2290 H 1 LIG1 0.1234 28 HB1 -2.1553 -1.6658 -1.7470 H 1 LIG1 0.0249 29 HB2 -2.0010 -0.7114 -3.2203 H 1 LIG1 0.0249 30 HB3 -1.1063 -2.2137 -3.0490 H 1 LIG1 0.0249 31 HA -0.3218 3.3609 -0.0930 H 1 LIG1 0.0616 32 HD1 1.6433 1.5604 -2.3693 H 1 LIG1 0.0465 33 HD2 0.3933 1.8517 -3.5873 H 1 LIG1 0.0465 34 HA 1.5085 0.1433 -0.0796 H 1 LIG1 0.0576 35 HB1 -0.8255 4.5373 -2.8520 H 1 LIG1 0.0289 36 HB2 0.0785 5.2374 -1.5142 H 1 LIG1 0.0289 37 HG1 1.9279 3.8123 -1.9137 H 1 LIG1 0.0281 38 HG2 1.3701 4.0159 -3.5716 H 1 LIG1 0.0281 39 H 3.2107 -1.9407 -1.5395 H 1 LIG1 0.0289 40 H 2.5223 -0.5895 -2.3682 H 1 LIG1 0.0289 41 H -3.9586 3.3690 -1.9300 H 1 LIG1 0.2951 42 H 3.6838 0.9965 -0.7857 H 1 LIG1 0.0314 43 H 4.4953 -0.3621 -0.0532 H 1 LIG1 0.0314 44 H 1.2996 -2.0317 2.6827 H 1 LIG1 0.2951 45 H 4.2438 1.7594 -3.0612 H 1 LIG1 0.0620 46 H 6.2113 -1.6587 -1.3048 H 1 LIG1 0.0620 47 H 5.9889 1.8531 -4.8254 H 1 LIG1 0.0618 48 H 7.9537 -1.5591 -3.0723 H 1 LIG1 0.0618 49 H 7.8452 0.1957 -4.8336 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.1604 1.2075 -0.6090 C.2 1 LIG1 0.2330 2 CA -0.0847 0.1007 -0.6872 C.3 1 LIG1 0.0827 3 O -2.1139 1.0002 0.1424 O.2 1 LIG1 -0.2739 4 N -1.0462 2.3644 -1.3193 N.am 1 LIG1 -0.2867 5 N 1.2071 0.5547 -0.1216 N.3 1 LIG1 -0.2937 6 CB 0.0125 -0.5214 -2.0960 C.3 1 LIG1 -0.0411 7 CA -2.0382 3.4627 -1.3211 C.3 1 LIG1 0.1228 8 CD 0.1017 2.7397 -2.1552 C.3 1 LIG1 0.0156 9 CA 2.3165 -0.4178 0.0211 C.3 1 LIG1 0.1065 10 C -3.5018 3.0325 -1.5265 C.2 1 LIG1 0.3255 11 CB -1.6005 4.4153 -2.4433 C.3 1 LIG1 -0.0225 12 CG -0.1074 4.1974 -2.5601 C.3 1 LIG1 -0.0349 13 C 3.1674 -0.5050 -1.2702 C.3 1 LIG1 -0.0232 14 C 1.8939 -1.7848 0.5918 C.2 1 LIG1 0.3219 15 O -3.8068 2.2783 -2.6216 O.3 1 LIG1 -0.4793 16 OXT -4.3688 3.3613 -0.7206 O.2 1 LIG1 -0.2489 17 C 4.5875 -1.0529 -1.0416 C.3 1 LIG1 -0.0258 18 O 1.3693 -1.7769 1.8500 O.3 1 LIG1 -0.4795 19 OXT 2.0146 -2.8187 -0.0628 O.2 1 LIG1 -0.2492 20 C 5.3955 -1.0919 -2.3245 C.ar 1 LIG1 -0.0473 21 C 6.2075 0.0037 -2.6862 C.ar 1 LIG1 -0.0586 22 C 5.3326 -2.2229 -3.1654 C.ar 1 LIG1 -0.0586 23 C 6.9538 -0.0331 -3.8804 C.ar 1 LIG1 -0.0615 24 C 6.0790 -2.2590 -4.3594 C.ar 1 LIG1 -0.0615 25 C 6.8900 -1.1644 -4.7169 C.ar 1 LIG1 -0.0617 26 HA -0.4715 -0.6859 -0.0381 H 1 LIG1 0.0554 27 H 1.0433 1.0114 0.7648 H 1 LIG1 0.1234 28 HB1 0.3704 -1.5493 -2.0426 H 1 LIG1 0.0249 29 HB2 -0.9604 -0.5569 -2.5880 H 1 LIG1 0.0249 30 HB3 0.6944 0.0241 -2.7463 H 1 LIG1 0.0249 31 HA -1.9548 3.9739 -0.3610 H 1 LIG1 0.0616 32 HD1 1.0616 2.6220 -1.6546 H 1 LIG1 0.0465 33 HD2 0.1028 2.1252 -3.0544 H 1 LIG1 0.0465 34 HA 2.9769 0.0118 0.7750 H 1 LIG1 0.0576 35 HB1 -2.0674 4.1536 -3.3946 H 1 LIG1 0.0289 36 HB2 -1.8520 5.4545 -2.2289 H 1 LIG1 0.0289 37 HG1 0.4059 4.8468 -1.8496 H 1 LIG1 0.0281 38 HG2 0.2807 4.4221 -3.5541 H 1 LIG1 0.0281 39 H 2.6709 -1.1177 -2.0218 H 1 LIG1 0.0289 40 H 3.2525 0.4914 -1.7064 H 1 LIG1 0.0289 41 H -4.7251 2.0596 -2.6555 H 1 LIG1 0.2951 42 H 5.1117 -0.4370 -0.3097 H 1 LIG1 0.0314 43 H 4.5516 -2.0589 -0.6228 H 1 LIG1 0.0314 44 H 1.1239 -2.6425 2.1378 H 1 LIG1 0.2951 45 H 6.2589 0.8754 -2.0503 H 1 LIG1 0.0620 46 H 4.7101 -3.0642 -2.8973 H 1 LIG1 0.0620 47 H 7.5746 0.8070 -4.1549 H 1 LIG1 0.0618 48 H 6.0288 -3.1262 -5.0012 H 1 LIG1 0.0618 49 H 7.4621 -1.1922 -5.6326 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.8002 0.4769 -1.5214 C.2 1 LIG1 0.2330 2 CA -0.0469 -0.7745 -2.0262 C.3 1 LIG1 0.0827 3 O -1.5778 0.3485 -0.5740 O.2 1 LIG1 -0.2739 4 N -0.5940 1.6751 -2.1176 N.am 1 LIG1 -0.2867 5 N 0.5124 -1.6099 -0.9427 N.3 1 LIG1 -0.2937 6 CB -0.9799 -1.6265 -2.8995 C.3 1 LIG1 -0.0411 7 CA -1.2500 2.9139 -1.6798 C.3 1 LIG1 0.1228 8 CD 0.2372 1.9174 -3.3025 C.3 1 LIG1 0.0156 9 CA 1.3656 -0.9294 0.0606 C.3 1 LIG1 0.1065 10 C -0.5948 3.4753 -0.4064 C.2 1 LIG1 0.3255 11 CB -1.1012 3.8741 -2.8683 C.3 1 LIG1 -0.0225 12 CG 0.1659 3.4208 -3.5770 C.3 1 LIG1 -0.0349 13 C 2.5672 -0.1816 -0.5709 C.3 1 LIG1 -0.0232 14 C 1.8308 -1.9018 1.1563 C.2 1 LIG1 0.3219 15 O 0.7490 3.7110 -0.4115 O.3 1 LIG1 -0.4793 16 OXT -1.2707 3.6967 0.5951 O.2 1 LIG1 -0.2489 17 C 3.5385 -1.0665 -1.3751 C.3 1 LIG1 -0.0258 18 O 2.4477 -1.3485 2.2388 O.3 1 LIG1 -0.4795 19 OXT 1.6531 -3.1148 1.0533 O.2 1 LIG1 -0.2492 20 C 4.6178 -0.2448 -2.0524 C.ar 1 LIG1 -0.0473 21 C 5.8679 -0.0576 -1.4261 C.ar 1 LIG1 -0.0586 22 C 4.3700 0.3451 -3.3098 C.ar 1 LIG1 -0.0586 23 C 6.8651 0.7131 -2.0554 C.ar 1 LIG1 -0.0615 24 C 5.3673 1.1160 -3.9381 C.ar 1 LIG1 -0.0615 25 C 6.6152 1.2997 -3.3113 C.ar 1 LIG1 -0.0617 26 HA 0.7883 -0.4838 -2.6585 H 1 LIG1 0.0554 27 H -0.2207 -2.1319 -0.4834 H 1 LIG1 0.1234 28 HB1 -0.4511 -2.4856 -3.3137 H 1 LIG1 0.0249 29 HB2 -1.8300 -2.0044 -2.3297 H 1 LIG1 0.0249 30 HB3 -1.3720 -1.0510 -3.7390 H 1 LIG1 0.0249 31 HA -2.3082 2.7365 -1.4805 H 1 LIG1 0.0616 32 HD1 1.2735 1.6150 -3.1511 H 1 LIG1 0.0465 33 HD2 -0.1654 1.3559 -4.1467 H 1 LIG1 0.0465 34 HA 0.7563 -0.1931 0.5847 H 1 LIG1 0.0576 35 HB1 -1.9535 3.7494 -3.5375 H 1 LIG1 0.0289 36 HB2 -1.0671 4.9263 -2.5814 H 1 LIG1 0.0289 37 HG1 1.0306 3.9164 -3.1339 H 1 LIG1 0.0281 38 HG2 0.1625 3.6553 -4.6418 H 1 LIG1 0.0281 39 H 2.1998 0.6238 -1.2051 H 1 LIG1 0.0289 40 H 3.1278 0.3270 0.2147 H 1 LIG1 0.0289 41 H 1.0521 4.0497 0.4165 H 1 LIG1 0.2951 42 H 4.0065 -1.8091 -0.7279 H 1 LIG1 0.0314 43 H 3.0001 -1.6259 -2.1407 H 1 LIG1 0.0314 44 H 2.7067 -2.0007 2.8712 H 1 LIG1 0.2951 45 H 6.0645 -0.5021 -0.4614 H 1 LIG1 0.0620 46 H 3.4137 0.2094 -3.7937 H 1 LIG1 0.0620 47 H 7.8214 0.8550 -1.5740 H 1 LIG1 0.0618 48 H 5.1748 1.5668 -4.9006 H 1 LIG1 0.0618 49 H 7.3799 1.8909 -3.7932 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ENALAPRILAT 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.4853 0.7329 -1.2665 C.2 1 LIG1 0.2330 2 CA -0.2916 -0.2430 -1.1505 C.3 1 LIG1 0.0827 3 O -2.5709 0.3299 -0.8474 O.2 1 LIG1 -0.2739 4 N -1.3485 1.9701 -1.8200 N.am 1 LIG1 -0.2867 5 N 0.8809 0.3764 -0.4886 N.3 1 LIG1 -0.2937 6 CB 0.0174 -0.9251 -2.5000 C.3 1 LIG1 -0.0411 7 CA -2.4207 2.9864 -1.9018 C.3 1 LIG1 0.1228 8 CD -0.1422 2.4752 -2.4887 C.3 1 LIG1 0.0156 9 CA 2.0653 -0.4592 -0.1800 C.3 1 LIG1 0.1065 10 C -3.1964 3.2342 -0.5956 C.2 1 LIG1 0.3255 11 CB -1.7317 4.2780 -2.3658 C.3 1 LIG1 -0.0225 12 CG -0.5243 3.8010 -3.1441 C.3 1 LIG1 -0.0349 13 C 3.0523 -0.5086 -1.3727 C.3 1 LIG1 -0.0232 14 C 1.7322 -1.8376 0.4218 C.2 1 LIG1 0.3219 15 O -2.4886 3.5486 0.5275 O.3 1 LIG1 -0.4793 16 OXT -4.4216 3.1482 -0.5705 O.2 1 LIG1 -0.2489 17 C 4.4903 -0.8854 -0.9732 C.3 1 LIG1 -0.0258 18 O 1.0764 -1.8311 1.6170 O.3 1 LIG1 -0.4795 19 OXT 2.0335 -2.8802 -0.1561 O.2 1 LIG1 -0.2492 20 C 5.4290 -0.8898 -2.1644 C.ar 1 LIG1 -0.0473 21 C 6.1543 0.2723 -2.5017 C.ar 1 LIG1 -0.0586 22 C 5.5752 -2.0560 -2.9447 C.ar 1 LIG1 -0.0586 23 C 7.0223 0.2670 -3.6111 C.ar 1 LIG1 -0.0615 24 C 6.4434 -2.0606 -4.0540 C.ar 1 LIG1 -0.0615 25 C 7.1673 -0.8994 -4.3871 C.ar 1 LIG1 -0.0617 26 HA -0.6620 -1.0285 -0.4905 H 1 LIG1 0.0554 27 H 0.5803 0.8576 0.3476 H 1 LIG1 0.1234 28 HB1 0.4918 -1.8939 -2.3460 H 1 LIG1 0.0249 29 HB2 -0.8923 -1.1154 -3.0709 H 1 LIG1 0.0249 30 HB3 0.6833 -0.3353 -3.1271 H 1 LIG1 0.0249 31 HA -3.1220 2.6552 -2.6692 H 1 LIG1 0.0616 32 HD1 0.6374 2.6566 -1.7489 H 1 LIG1 0.0465 33 HD2 0.2464 1.7883 -3.2373 H 1 LIG1 0.0465 34 HA 2.5928 0.0749 0.6109 H 1 LIG1 0.0576 35 HB1 -2.3891 4.9080 -2.9660 H 1 LIG1 0.0289 36 HB2 -1.3884 4.8741 -1.5184 H 1 LIG1 0.0289 37 HG1 0.2927 4.5231 -3.1494 H 1 LIG1 0.0281 38 HG2 -0.8144 3.6216 -4.1803 H 1 LIG1 0.0281 39 H 2.7053 -1.2041 -2.1359 H 1 LIG1 0.0289 40 H 3.0776 0.4713 -1.8520 H 1 LIG1 0.0289 41 H -3.0516 3.6760 1.2752 H 1 LIG1 0.2951 42 H 4.8661 -0.1843 -0.2270 H 1 LIG1 0.0314 43 H 4.5169 -1.8702 -0.5061 H 1 LIG1 0.0314 44 H 0.8959 -2.7049 1.9274 H 1 LIG1 0.2951 45 H 6.0457 1.1709 -1.9121 H 1 LIG1 0.0620 46 H 5.0203 -2.9488 -2.6953 H 1 LIG1 0.0620 47 H 7.5764 1.1581 -3.8671 H 1 LIG1 0.0618 48 H 6.5532 -2.9549 -4.6496 H 1 LIG1 0.0618 49 H 7.8327 -0.9030 -5.2379 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 2 6 1 6 2 26 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 27 1 11 6 28 1 12 6 29 1 13 6 30 1 14 7 10 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 14 1 22 9 34 1 23 10 15 1 24 10 16 2 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 17 1 31 13 39 1 32 13 40 1 33 14 18 1 34 14 19 2 35 15 41 1 36 17 20 1 37 17 42 1 38 17 43 1 39 18 44 1 40 20 21 ar 41 20 22 ar 42 21 23 ar 43 21 45 1 44 22 24 ar 45 22 46 1 46 23 25 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 49 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.9673 0.9938 -0.9110 C.3 1 LIG1 -0.0359 2 C 1.5939 -0.3587 -0.3145 C.ar 1 LIG1 -0.0021 3 C 0.5994 -0.4280 0.6884 C.ar 1 LIG1 0.1281 4 C 2.2377 -1.5395 -0.7605 C.ar 1 LIG1 -0.0014 5 C 0.2566 -1.6800 1.2576 C.ar 1 LIG1 0.0011 6 O 0.0165 0.7526 1.1053 O.3 1 LIG1 -0.4854 7 C 3.3407 -1.4598 -1.8120 C.3 1 LIG1 -0.0359 8 C 1.8471 -2.7974 -0.2352 C.ar 1 LIG1 0.1381 9 C 0.8719 -2.8675 0.7914 C.ar 1 LIG1 -0.0012 10 C -0.7797 -1.7367 2.3709 C.3 1 LIG1 -0.0202 11 C -1.2136 0.7106 1.8294 C.3 1 LIG1 0.1082 12 O 2.4614 -3.9465 -0.6774 O.3 1 LIG1 -0.4255 13 C 0.4846 -4.2105 1.4037 C.3 1 LIG1 -0.0358 14 C -1.1047 -0.3540 2.9386 C.3 1 LIG1 -0.0091 15 C -1.3393 2.1339 2.4252 C.3 1 LIG1 -0.0132 16 C -2.3579 0.4253 0.8304 C.3 1 LIG1 -0.0249 17 C 1.9810 -4.5795 -1.7711 C.2 1 LIG1 0.3092 18 C -2.6003 2.4034 3.2696 C.3 1 LIG1 -0.0492 19 C 2.7854 -5.8248 -2.1175 C.3 1 LIG1 0.0336 20 O 1.0102 -4.2343 -2.4460 O.2 1 LIG1 -0.2507 21 C -2.6434 3.8458 3.8046 C.3 1 LIG1 -0.0503 22 C -3.8251 4.1411 4.7553 C.3 1 LIG1 -0.0439 23 C -3.6171 5.5027 5.4556 C.3 1 LIG1 -0.0505 24 C -5.1772 4.0815 4.0173 C.3 1 LIG1 -0.0624 25 C -4.5766 5.7694 6.6292 C.3 1 LIG1 -0.0526 26 C -4.2533 7.0839 7.3618 C.3 1 LIG1 -0.0505 27 C -5.1143 7.3453 8.6180 C.3 1 LIG1 -0.0439 28 C -4.5229 8.5164 9.4343 C.3 1 LIG1 -0.0505 29 C -6.5912 7.5949 8.2536 C.3 1 LIG1 -0.0624 30 C -5.1249 8.6811 10.8411 C.3 1 LIG1 -0.0526 31 C -4.4240 9.7851 11.6519 C.3 1 LIG1 -0.0507 32 C -4.9312 9.9236 13.1024 C.3 1 LIG1 -0.0467 33 C -4.0106 10.8490 13.9128 C.3 1 LIG1 -0.0627 34 C -6.3850 10.4208 13.1741 C.3 1 LIG1 -0.0627 35 H 2.9104 1.3420 -0.4896 H 1 LIG1 0.0279 36 H 2.0763 0.9260 -1.9935 H 1 LIG1 0.0279 37 H 1.2136 1.7578 -0.7228 H 1 LIG1 0.0279 38 H 3.9998 -2.3269 -1.7868 H 1 LIG1 0.0279 39 H 2.9034 -1.3954 -2.8085 H 1 LIG1 0.0279 40 H 3.9764 -0.5884 -1.6565 H 1 LIG1 0.0279 41 H -1.6857 -2.1911 1.9688 H 1 LIG1 0.0316 42 H -0.4356 -2.3803 3.1805 H 1 LIG1 0.0316 43 H 0.9072 -5.0645 0.8772 H 1 LIG1 0.0279 44 H 0.8278 -4.2639 2.4369 H 1 LIG1 0.0279 45 H -0.5981 -4.3366 1.3941 H 1 LIG1 0.0279 46 H -2.0151 -0.4109 3.5350 H 1 LIG1 0.0307 47 H -0.3055 -0.0628 3.6217 H 1 LIG1 0.0307 48 H -0.4587 2.3387 3.0359 H 1 LIG1 0.0304 49 H -1.3043 2.8596 1.6113 H 1 LIG1 0.0304 50 H -3.3186 0.3333 1.3366 H 1 LIG1 0.0268 51 H -2.4443 1.2259 0.0954 H 1 LIG1 0.0268 52 H -2.1992 -0.4995 0.2762 H 1 LIG1 0.0268 53 H -3.4867 2.2117 2.6674 H 1 LIG1 0.0267 54 H -2.6384 1.7138 4.1124 H 1 LIG1 0.0267 55 H 2.7618 -6.5327 -1.2890 H 1 LIG1 0.0342 56 H 2.3740 -6.3127 -3.0014 H 1 LIG1 0.0342 57 H 3.8233 -5.5602 -2.3197 H 1 LIG1 0.0342 58 H -1.7088 4.0328 4.3352 H 1 LIG1 0.0268 59 H -2.6588 4.5480 2.9699 H 1 LIG1 0.0268 60 H -3.8263 3.3708 5.5278 H 1 LIG1 0.0298 61 H -2.5975 5.5484 5.8405 H 1 LIG1 0.0268 62 H -3.6970 6.3084 4.7247 H 1 LIG1 0.0268 63 H -5.2316 4.8336 3.2297 H 1 LIG1 0.0232 64 H -5.3448 3.1079 3.5587 H 1 LIG1 0.0232 65 H -6.0146 4.2479 4.6935 H 1 LIG1 0.0232 66 H -5.6003 5.8014 6.2610 H 1 LIG1 0.0265 67 H -4.5238 4.9398 7.3351 H 1 LIG1 0.0265 68 H -3.2031 7.0537 7.6549 H 1 LIG1 0.0268 69 H -4.3467 7.9228 6.6707 H 1 LIG1 0.0268 70 H -5.0654 6.4518 9.2420 H 1 LIG1 0.0298 71 H -3.4491 8.3607 9.5467 H 1 LIG1 0.0268 72 H -4.6331 9.4469 8.8757 H 1 LIG1 0.0268 73 H -6.6999 8.4806 7.6269 H 1 LIG1 0.0232 74 H -7.0228 6.7523 7.7151 H 1 LIG1 0.0232 75 H -7.2077 7.7379 9.1400 H 1 LIG1 0.0232 76 H -6.1857 8.9121 10.7597 H 1 LIG1 0.0265 77 H -5.0514 7.7354 11.3793 H 1 LIG1 0.0265 78 H -3.3556 9.5659 11.6745 H 1 LIG1 0.0268 79 H -4.5235 10.7403 11.1346 H 1 LIG1 0.0268 80 H -4.8906 8.9391 13.5706 H 1 LIG1 0.0295 81 H -4.3375 10.9196 14.9506 H 1 LIG1 0.0232 82 H -2.9848 10.4791 13.9187 H 1 LIG1 0.0232 83 H -3.9983 11.8577 13.4984 H 1 LIG1 0.0232 84 H -6.7065 10.5403 14.2091 H 1 LIG1 0.0232 85 H -6.4989 11.3856 12.6789 H 1 LIG1 0.0232 86 H -7.0754 9.7203 12.7054 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.2352 0.5813 -0.0320 C.3 1 LIG1 -0.0359 2 C 2.0354 -0.3513 0.0912 C.ar 1 LIG1 -0.0021 3 C 1.5149 -0.6526 1.3709 C.ar 1 LIG1 0.1281 4 C 1.4436 -0.9128 -1.0674 C.ar 1 LIG1 -0.0014 5 C 0.4075 -1.5299 1.4946 C.ar 1 LIG1 0.0011 6 O 2.1370 -0.0963 2.4723 O.3 1 LIG1 -0.4854 7 C 2.0315 -0.6216 -2.4451 C.3 1 LIG1 -0.0359 8 C 0.2964 -1.7374 -0.9448 C.ar 1 LIG1 0.1381 9 C -0.2097 -2.0659 0.3380 C.ar 1 LIG1 -0.0012 10 C -0.1116 -1.8887 2.8805 C.3 1 LIG1 -0.0202 11 C 1.4436 -0.0666 3.7200 C.3 1 LIG1 0.1082 12 O -0.2881 -2.2718 -2.0700 O.3 1 LIG1 -0.4255 13 C -1.4090 -2.9980 0.4844 C.3 1 LIG1 -0.0358 14 C 0.8564 -1.4660 3.9862 C.3 1 LIG1 -0.0091 15 C 0.3862 1.0704 3.6560 C.3 1 LIG1 -0.0132 16 C 2.5325 0.2541 4.7595 C.3 1 LIG1 -0.0249 17 C -1.2266 -1.5606 -2.7341 C.2 1 LIG1 0.3092 18 C -0.4668 1.2565 4.9252 C.3 1 LIG1 -0.0492 19 C -1.7571 -2.3018 -3.9537 C.3 1 LIG1 0.0336 20 O -1.6420 -0.4410 -2.4328 O.2 1 LIG1 -0.2507 21 C -1.4831 2.4028 4.7791 C.3 1 LIG1 -0.0503 22 C -2.2905 2.7093 6.0603 C.3 1 LIG1 -0.0439 23 C -3.0580 4.0407 5.8996 C.3 1 LIG1 -0.0505 24 C -3.2358 1.5484 6.4279 C.3 1 LIG1 -0.0624 25 C -3.6631 4.5895 7.2041 C.3 1 LIG1 -0.0526 26 C -4.3171 5.9694 7.0104 C.3 1 LIG1 -0.0505 27 C -4.8408 6.6181 8.3113 C.3 1 LIG1 -0.0439 28 C -5.2021 8.0992 8.0593 C.3 1 LIG1 -0.0505 29 C -6.0312 5.8344 8.8987 C.3 1 LIG1 -0.0624 30 C -5.4631 8.9180 9.3361 C.3 1 LIG1 -0.0526 31 C -5.7048 10.4077 9.0365 C.3 1 LIG1 -0.0507 32 C -5.8788 11.2857 10.2932 C.3 1 LIG1 -0.0467 33 C -5.8463 12.7763 9.9221 C.3 1 LIG1 -0.0627 34 C -7.1655 10.9567 11.0692 C.3 1 LIG1 -0.0627 35 H 4.1405 0.0045 -0.2217 H 1 LIG1 0.0279 36 H 3.0975 1.2879 -0.8506 H 1 LIG1 0.0279 37 H 3.3984 1.1758 0.8663 H 1 LIG1 0.0279 38 H 1.7602 -1.3796 -3.1792 H 1 LIG1 0.0279 39 H 1.6760 0.3432 -2.8071 H 1 LIG1 0.0279 40 H 3.1206 -0.6002 -2.4166 H 1 LIG1 0.0279 41 H -1.0737 -1.3959 3.0240 H 1 LIG1 0.0316 42 H -0.2900 -2.9614 2.9558 H 1 LIG1 0.0316 43 H -1.8937 -3.2316 -0.4620 H 1 LIG1 0.0279 44 H -1.0972 -3.9420 0.9313 H 1 LIG1 0.0279 45 H -2.1668 -2.5476 1.1256 H 1 LIG1 0.0279 46 H 0.3736 -1.5266 4.9615 H 1 LIG1 0.0307 47 H 1.6778 -2.1836 4.0146 H 1 LIG1 0.0307 48 H 0.8980 2.0082 3.4360 H 1 LIG1 0.0304 49 H -0.2853 0.9093 2.8126 H 1 LIG1 0.0304 50 H 2.1392 0.2414 5.7758 H 1 LIG1 0.0268 51 H 3.3419 -0.4755 4.7173 H 1 LIG1 0.0268 52 H 2.9711 1.2367 4.5832 H 1 LIG1 0.0268 53 H -0.9932 0.3289 5.1431 H 1 LIG1 0.0267 54 H 0.1773 1.4603 5.7801 H 1 LIG1 0.0267 55 H -2.5120 -1.7050 -4.4659 H 1 LIG1 0.0342 56 H -0.9465 -2.5086 -4.6525 H 1 LIG1 0.0342 57 H -2.2083 -3.2478 -3.6544 H 1 LIG1 0.0342 58 H -0.9353 3.2987 4.4844 H 1 LIG1 0.0268 59 H -2.1667 2.1862 3.9570 H 1 LIG1 0.0268 60 H -1.5774 2.8371 6.8759 H 1 LIG1 0.0298 61 H -2.3761 4.7947 5.5044 H 1 LIG1 0.0268 62 H -3.8424 3.9251 5.1503 H 1 LIG1 0.0268 63 H -3.7759 1.7442 7.3532 H 1 LIG1 0.0232 64 H -3.9728 1.3746 5.6434 H 1 LIG1 0.0232 65 H -2.6916 0.6179 6.5840 H 1 LIG1 0.0232 66 H -4.4028 3.8876 7.5846 H 1 LIG1 0.0265 67 H -2.8824 4.6627 7.9620 H 1 LIG1 0.0265 68 H -3.5751 6.6307 6.5611 H 1 LIG1 0.0268 69 H -5.1281 5.8935 6.2848 H 1 LIG1 0.0268 70 H -4.0287 6.5971 9.0394 H 1 LIG1 0.0298 71 H -4.3825 8.5748 7.5191 H 1 LIG1 0.0268 72 H -6.0692 8.1593 7.4000 H 1 LIG1 0.0268 73 H -6.3752 6.2655 9.8378 H 1 LIG1 0.0232 74 H -6.8760 5.8226 8.2094 H 1 LIG1 0.0232 75 H -5.7665 4.8007 9.1170 H 1 LIG1 0.0232 76 H -6.3258 8.5113 9.8608 H 1 LIG1 0.0265 77 H -4.6117 8.8185 10.0103 H 1 LIG1 0.0265 78 H -4.8562 10.7827 8.4627 H 1 LIG1 0.0268 79 H -6.5760 10.5156 8.3888 H 1 LIG1 0.0268 80 H -5.0319 11.1004 10.9553 H 1 LIG1 0.0295 81 H -5.9266 13.4050 10.8094 H 1 LIG1 0.0232 82 H -4.9143 13.0382 9.4204 H 1 LIG1 0.0232 83 H -6.6683 13.0365 9.2544 H 1 LIG1 0.0232 84 H -7.2795 11.6125 11.9328 H 1 LIG1 0.0232 85 H -8.0491 11.0792 10.4420 H 1 LIG1 0.0232 86 H -7.1608 9.9339 11.4448 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.3549 0.9270 -0.6028 C.3 1 LIG1 -0.0359 2 C 1.5538 -0.3101 -0.2122 C.ar 1 LIG1 -0.0021 3 C 0.4353 -0.1767 0.6431 C.ar 1 LIG1 0.1281 4 C 1.9210 -1.5850 -0.7096 C.ar 1 LIG1 -0.0014 5 C -0.3022 -1.3252 1.0264 C.ar 1 LIG1 0.0011 6 O 0.1129 1.0884 1.0943 O.3 1 LIG1 -0.4854 7 C 3.1030 -1.7239 -1.6642 C.3 1 LIG1 -0.0359 8 C 1.1928 -2.7335 -0.3102 C.ar 1 LIG1 0.1381 9 C 0.0618 -2.6023 0.5334 C.ar 1 LIG1 -0.0012 10 C -1.4811 -1.1733 1.9761 C.3 1 LIG1 -0.0202 11 C -1.1813 1.3301 1.6475 C.3 1 LIG1 0.1082 12 O 1.5543 -3.9735 -0.7841 O.3 1 LIG1 -0.4255 13 C -0.7507 -3.8344 0.9203 C.3 1 LIG1 -0.0358 14 C -1.5201 0.2027 2.6427 C.3 1 LIG1 -0.0091 15 C -1.0252 2.6907 2.3693 C.3 1 LIG1 -0.0132 16 C -2.1950 1.4330 0.4856 C.3 1 LIG1 -0.0249 17 C 2.4332 -4.7228 -0.0828 C.2 1 LIG1 0.3092 18 C -2.2885 3.2347 3.0643 C.3 1 LIG1 -0.0492 19 C 2.7169 -6.0596 -0.7540 C.3 1 LIG1 0.0336 20 O 2.9723 -4.4112 0.9799 O.2 1 LIG1 -0.2507 21 C -2.0362 4.5947 3.7424 C.3 1 LIG1 -0.0503 22 C -3.2576 5.2214 4.4522 C.3 1 LIG1 -0.0439 23 C -3.7442 4.3633 5.6436 C.3 1 LIG1 -0.0505 24 C -4.3863 5.5613 3.4619 C.3 1 LIG1 -0.0624 25 C -4.7866 5.0298 6.5627 C.3 1 LIG1 -0.0526 26 C -4.2556 6.2586 7.3261 C.3 1 LIG1 -0.0505 27 C -5.2163 6.7987 8.4086 C.3 1 LIG1 -0.0439 28 C -4.4910 7.8362 9.2944 C.3 1 LIG1 -0.0505 29 C -6.5011 7.3800 7.7862 C.3 1 LIG1 -0.0624 30 C -5.2558 8.2301 10.5706 C.3 1 LIG1 -0.0526 31 C -4.4431 9.1764 11.4712 C.3 1 LIG1 -0.0507 32 C -5.1315 9.5246 12.8074 C.3 1 LIG1 -0.0467 33 C -4.1543 10.2441 13.7496 C.3 1 LIG1 -0.0627 34 C -6.4039 10.3668 12.6135 C.3 1 LIG1 -0.0627 35 H 3.4257 0.7275 -0.5597 H 1 LIG1 0.0279 36 H 2.1009 1.2326 -1.6179 H 1 LIG1 0.0279 37 H 2.1700 1.7735 0.0577 H 1 LIG1 0.0279 38 H 3.0624 -2.6446 -2.2453 H 1 LIG1 0.0279 39 H 3.1279 -0.9072 -2.3854 H 1 LIG1 0.0279 40 H 4.0382 -1.7189 -1.1041 H 1 LIG1 0.0279 41 H -2.3987 -1.3318 1.4088 H 1 LIG1 0.0316 42 H -1.4478 -1.9432 2.7475 H 1 LIG1 0.0316 43 H -0.6126 -4.6593 0.2221 H 1 LIG1 0.0279 44 H -0.4574 -4.1788 1.9121 H 1 LIG1 0.0279 45 H -1.8187 -3.6185 0.9318 H 1 LIG1 0.0279 46 H -2.4942 0.3531 3.1077 H 1 LIG1 0.0307 47 H -0.7862 0.2189 3.4497 H 1 LIG1 0.0307 48 H -0.2274 2.6079 3.1089 H 1 LIG1 0.0304 49 H -0.6779 3.4321 1.6482 H 1 LIG1 0.0304 50 H -3.2125 1.5679 0.8520 H 1 LIG1 0.0268 51 H -1.9609 2.2764 -0.1644 H 1 LIG1 0.0268 52 H -2.1960 0.5404 -0.1396 H 1 LIG1 0.0268 53 H -3.0906 3.3381 2.3350 H 1 LIG1 0.0267 54 H -2.6319 2.5185 3.8090 H 1 LIG1 0.0267 55 H 1.7970 -6.6361 -0.8521 H 1 LIG1 0.0342 56 H 3.1365 -5.9022 -1.7477 H 1 LIG1 0.0342 57 H 3.4280 -6.6399 -0.1659 H 1 LIG1 0.0342 58 H -1.2268 4.4851 4.4654 H 1 LIG1 0.0268 59 H -1.6666 5.2983 2.9953 H 1 LIG1 0.0268 60 H -2.8984 6.1687 4.8537 H 1 LIG1 0.0298 61 H -4.1722 3.4347 5.2656 H 1 LIG1 0.0268 62 H -2.8866 4.0682 6.2496 H 1 LIG1 0.0268 63 H -5.1464 6.1898 3.9253 H 1 LIG1 0.0232 64 H -4.0015 6.1088 2.6011 H 1 LIG1 0.0232 65 H -4.8820 4.6637 3.0921 H 1 LIG1 0.0232 66 H -5.6719 5.2906 5.9849 H 1 LIG1 0.0265 67 H -5.1176 4.2866 7.2889 H 1 LIG1 0.0265 68 H -3.3127 5.9787 7.7976 H 1 LIG1 0.0268 69 H -4.0169 7.0606 6.6275 H 1 LIG1 0.0268 70 H -5.4982 5.9605 9.0474 H 1 LIG1 0.0298 71 H -3.5253 7.4282 9.5956 H 1 LIG1 0.0268 72 H -4.2687 8.7290 8.7084 H 1 LIG1 0.0268 73 H -6.2781 8.2271 7.1369 H 1 LIG1 0.0232 74 H -7.0331 6.6380 7.1922 H 1 LIG1 0.0232 75 H -7.2012 7.7206 8.5479 H 1 LIG1 0.0232 76 H -6.1956 8.7084 10.3000 H 1 LIG1 0.0265 77 H -5.5131 7.3303 11.1307 H 1 LIG1 0.0265 78 H -3.4835 8.7038 11.6851 H 1 LIG1 0.0268 79 H -4.2114 10.0929 10.9269 H 1 LIG1 0.0268 80 H -5.4188 8.5912 13.2934 H 1 LIG1 0.0295 81 H -4.6198 10.4570 14.7124 H 1 LIG1 0.0232 82 H -3.2707 9.6350 13.9424 H 1 LIG1 0.0232 83 H -3.8194 11.1913 13.3253 H 1 LIG1 0.0232 84 H -6.8514 10.6255 13.5736 H 1 LIG1 0.0232 85 H -6.1872 11.2975 12.0882 H 1 LIG1 0.0232 86 H -7.1615 9.8295 12.0439 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.2607 -0.5774 0.2162 C.3 1 LIG1 -0.0359 2 C 1.7737 -0.9143 0.2176 C.ar 1 LIG1 -0.0021 3 C 1.1075 -1.1244 1.4470 C.ar 1 LIG1 0.1281 4 C 1.0619 -1.0159 -1.0034 C.ar 1 LIG1 -0.0014 5 C -0.2725 -1.4514 1.4559 C.ar 1 LIG1 0.0011 6 O 1.8476 -1.0332 2.6104 O.3 1 LIG1 -0.4854 7 C 1.7900 -0.8312 -2.3316 C.3 1 LIG1 -0.0359 8 C -0.3315 -1.2787 -0.9880 C.ar 1 LIG1 0.1381 9 C -0.9965 -1.5197 0.2406 C.ar 1 LIG1 -0.0012 10 C -0.9675 -1.7269 2.7825 C.3 1 LIG1 -0.0202 11 C 1.1677 -0.8703 3.8553 C.3 1 LIG1 0.1082 12 O -1.0270 -1.3634 -2.1723 O.3 1 LIG1 -0.4255 13 C -2.4839 -1.8594 0.2649 C.3 1 LIG1 -0.0358 14 C 0.0281 -1.9044 3.9295 C.3 1 LIG1 -0.0091 15 C 0.6982 0.6076 3.9578 C.3 1 LIG1 -0.0132 16 C 2.2337 -1.1840 4.9204 C.3 1 LIG1 -0.0249 17 C -1.5384 -0.2409 -2.7255 C.2 1 LIG1 0.3092 18 C -0.0654 0.9742 5.2445 C.3 1 LIG1 -0.0492 19 C -2.2678 -0.5217 -4.0321 C.3 1 LIG1 0.0336 20 O -1.4548 0.9003 -2.2697 O.2 1 LIG1 -0.2507 21 C -0.4806 2.4558 5.2719 C.3 1 LIG1 -0.0503 22 C -1.3533 2.8533 6.4832 C.3 1 LIG1 -0.0439 23 C -1.9506 4.2621 6.2692 C.3 1 LIG1 -0.0505 24 C -0.5659 2.7647 7.8054 C.3 1 LIG1 -0.0624 25 C -3.0523 4.6465 7.2728 C.3 1 LIG1 -0.0526 26 C -3.6955 6.0049 6.9416 C.3 1 LIG1 -0.0505 27 C -4.7243 6.4969 7.9841 C.3 1 LIG1 -0.0439 28 C -5.0892 7.9740 7.7157 C.3 1 LIG1 -0.0505 29 C -5.9761 5.5980 8.0152 C.3 1 LIG1 -0.0624 30 C -5.8808 8.6511 8.8488 C.3 1 LIG1 -0.0526 31 C -6.1191 10.1477 8.5828 C.3 1 LIG1 -0.0507 32 C -6.8272 10.8902 9.7350 C.3 1 LIG1 -0.0467 33 C -6.7860 12.4091 9.5077 C.3 1 LIG1 -0.0627 34 C -8.2777 10.4198 9.9366 C.3 1 LIG1 -0.0627 35 H 3.4795 0.2184 -0.4958 H 1 LIG1 0.0279 36 H 3.6131 -0.2304 1.1870 H 1 LIG1 0.0279 37 H 3.8440 -1.4566 -0.0578 H 1 LIG1 0.0279 38 H 1.2619 -1.2996 -3.1615 H 1 LIG1 0.0279 39 H 1.8976 0.2305 -2.5545 H 1 LIG1 0.0279 40 H 2.7820 -1.2817 -2.3077 H 1 LIG1 0.0279 41 H -1.6350 -0.8922 2.9990 H 1 LIG1 0.0316 42 H -1.5888 -2.6196 2.7103 H 1 LIG1 0.0316 43 H -2.9709 -1.7408 -0.7014 H 1 LIG1 0.0279 44 H -2.6266 -2.8944 0.5757 H 1 LIG1 0.0279 45 H -3.0117 -1.2137 0.9669 H 1 LIG1 0.0279 46 H -0.4859 -1.8755 4.8903 H 1 LIG1 0.0307 47 H 0.4634 -2.9019 3.8534 H 1 LIG1 0.0307 48 H 1.5706 1.2566 3.8713 H 1 LIG1 0.0304 49 H 0.0714 0.8597 3.1024 H 1 LIG1 0.0304 50 H 1.8199 -1.1603 5.9283 H 1 LIG1 0.0268 51 H 2.6585 -2.1769 4.7693 H 1 LIG1 0.0268 52 H 3.0562 -0.4691 4.8800 H 1 LIG1 0.0268 53 H -0.9585 0.3558 5.3327 H 1 LIG1 0.0267 54 H 0.5560 0.7525 6.1103 H 1 LIG1 0.0267 55 H -3.0940 -1.2123 -3.8630 H 1 LIG1 0.0342 56 H -2.6684 0.4008 -4.4528 H 1 LIG1 0.0342 57 H -1.5862 -0.9656 -4.7577 H 1 LIG1 0.0342 58 H 0.4077 3.0879 5.2352 H 1 LIG1 0.0268 59 H -1.0340 2.6643 4.3553 H 1 LIG1 0.0268 60 H -2.1841 2.1483 6.5357 H 1 LIG1 0.0298 61 H -1.1536 5.0065 6.2934 H 1 LIG1 0.0268 62 H -2.3793 4.3154 5.2676 H 1 LIG1 0.0268 63 H 0.2817 3.4506 7.8079 H 1 LIG1 0.0232 64 H -1.1905 3.0058 8.6644 H 1 LIG1 0.0232 65 H -0.1811 1.7609 7.9802 H 1 LIG1 0.0232 66 H -3.8119 3.8653 7.2777 H 1 LIG1 0.0265 67 H -2.6405 4.6886 8.2808 H 1 LIG1 0.0265 68 H -2.8950 6.7414 6.8607 H 1 LIG1 0.0268 69 H -4.1627 5.9614 5.9568 H 1 LIG1 0.0268 70 H -4.2481 6.4487 8.9645 H 1 LIG1 0.0298 71 H -4.1704 8.5420 7.5644 H 1 LIG1 0.0268 72 H -5.6459 8.0515 6.7808 H 1 LIG1 0.0268 73 H -6.6837 5.9165 8.7794 H 1 LIG1 0.0232 74 H -6.4951 5.6091 7.0563 H 1 LIG1 0.0232 75 H -5.7247 4.5633 8.2445 H 1 LIG1 0.0232 76 H -6.8392 8.1503 8.9745 H 1 LIG1 0.0265 77 H -5.3405 8.5326 9.7887 H 1 LIG1 0.0265 78 H -5.1525 10.6208 8.4038 H 1 LIG1 0.0268 79 H -6.6887 10.2709 7.6606 H 1 LIG1 0.0268 80 H -6.2786 10.6876 10.6559 H 1 LIG1 0.0295 81 H -7.2474 12.9444 10.3381 H 1 LIG1 0.0232 82 H -5.7600 12.7675 9.4190 H 1 LIG1 0.0232 83 H -7.3160 12.6881 8.5965 H 1 LIG1 0.0232 84 H -8.7638 10.9824 10.7341 H 1 LIG1 0.0232 85 H -8.8680 10.5547 9.0296 H 1 LIG1 0.0232 86 H -8.3266 9.3673 10.2143 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.3973 0.7193 -0.4442 C.3 1 LIG1 -0.0359 2 C 1.6810 -0.5431 0.0227 C.ar 1 LIG1 -0.0021 3 C 0.5637 -0.4335 0.8824 C.ar 1 LIG1 0.1281 4 C 2.1302 -1.8185 -0.4008 C.ar 1 LIG1 -0.0014 5 C -0.0989 -1.6031 1.3319 C.ar 1 LIG1 0.0011 6 O 0.1775 0.8300 1.2849 O.3 1 LIG1 -0.4854 7 C 3.3615 -1.9389 -1.2941 C.3 1 LIG1 -0.0359 8 C 1.4262 -2.9828 -0.0013 C.ar 1 LIG1 0.1381 9 C 0.3242 -2.8786 0.8844 C.ar 1 LIG1 -0.0012 10 C -1.2694 -1.4756 2.2963 C.3 1 LIG1 -0.0202 11 C -1.1242 1.0227 1.8396 C.3 1 LIG1 0.1082 12 O 1.8526 -4.2212 -0.4230 O.3 1 LIG1 -0.4255 13 C -0.4057 -4.1293 1.3658 C.3 1 LIG1 -0.0358 14 C -1.3859 -0.0718 2.8928 C.3 1 LIG1 -0.0091 15 C -1.0431 2.4242 2.4920 C.3 1 LIG1 -0.0132 16 C -2.1528 1.0073 0.6861 C.3 1 LIG1 -0.0249 17 C 1.4113 -4.7109 -1.6033 C.2 1 LIG1 0.3092 18 C -2.3290 2.9247 3.1786 C.3 1 LIG1 -0.0492 19 C 1.9896 -6.0853 -1.9107 C.3 1 LIG1 0.0336 20 O 0.6327 -4.1543 -2.3785 O.2 1 LIG1 -0.2507 21 C -2.1554 4.3296 3.7826 C.3 1 LIG1 -0.0503 22 C -3.3743 4.8364 4.5856 C.3 1 LIG1 -0.0439 23 C -2.9963 6.1057 5.3816 C.3 1 LIG1 -0.0505 24 C -4.5946 5.0782 3.6754 C.3 1 LIG1 -0.0624 25 C -4.0391 6.5359 6.4284 C.3 1 LIG1 -0.0526 26 C -3.5585 7.7321 7.2718 C.3 1 LIG1 -0.0505 27 C -4.5577 8.2412 8.3351 C.3 1 LIG1 -0.0439 28 C -4.8419 7.1797 9.4237 C.3 1 LIG1 -0.0505 29 C -5.8426 8.7994 7.6966 C.3 1 LIG1 -0.0624 30 C -5.6231 7.6799 10.6546 C.3 1 LIG1 -0.0526 31 C -4.8636 8.7192 11.5007 C.3 1 LIG1 -0.0507 32 C -5.5559 9.0709 12.8336 C.3 1 LIG1 -0.0467 33 C -4.6249 9.9076 13.7244 C.3 1 LIG1 -0.0627 34 C -6.8943 9.7997 12.6255 C.3 1 LIG1 -0.0627 35 H 3.3235 0.8534 0.1148 H 1 LIG1 0.0279 36 H 2.6392 0.6607 -1.5054 H 1 LIG1 0.0279 37 H 1.7937 1.6169 -0.3131 H 1 LIG1 0.0279 38 H 3.8232 -2.9237 -1.2317 H 1 LIG1 0.0279 39 H 3.0883 -1.7580 -2.3338 H 1 LIG1 0.0279 40 H 4.1313 -1.2221 -1.0092 H 1 LIG1 0.0279 41 H -2.1836 -1.7220 1.7553 H 1 LIG1 0.0316 42 H -1.1770 -2.1985 3.1068 H 1 LIG1 0.0316 43 H -0.0944 -5.0371 0.8520 H 1 LIG1 0.0279 44 H -0.2265 -4.2811 2.4302 H 1 LIG1 0.0279 45 H -1.4797 -4.0289 1.2087 H 1 LIG1 0.0279 46 H -2.3628 0.0438 3.3617 H 1 LIG1 0.0307 47 H -0.6469 0.0291 3.6890 H 1 LIG1 0.0307 48 H -0.2327 2.4259 3.2224 H 1 LIG1 0.0304 49 H -0.7505 3.1492 1.7310 H 1 LIG1 0.0304 50 H -3.1731 1.1015 1.0573 H 1 LIG1 0.0268 51 H -1.9742 1.8286 -0.0084 H 1 LIG1 0.0268 52 H -2.1076 0.0854 0.1068 H 1 LIG1 0.0268 53 H -3.1435 2.9369 2.4565 H 1 LIG1 0.0267 54 H -2.6213 2.2348 3.9698 H 1 LIG1 0.0267 55 H 1.7105 -6.7956 -1.1324 H 1 LIG1 0.0342 56 H 1.6147 -6.4534 -2.8659 H 1 LIG1 0.0342 57 H 3.0773 -6.0349 -1.9621 H 1 LIG1 0.0342 58 H -1.2855 4.3049 4.4403 H 1 LIG1 0.0268 59 H -1.9131 5.0425 2.9933 H 1 LIG1 0.0268 60 H -3.6380 4.0620 5.3073 H 1 LIG1 0.0298 61 H -2.0546 5.9279 5.9024 H 1 LIG1 0.0268 62 H -2.8058 6.9290 4.6918 H 1 LIG1 0.0268 63 H -4.3866 5.8470 2.9307 H 1 LIG1 0.0232 64 H -4.8891 4.1735 3.1452 H 1 LIG1 0.0232 65 H -5.4672 5.3953 4.2450 H 1 LIG1 0.0232 66 H -4.9714 6.7978 5.9306 H 1 LIG1 0.0265 67 H -4.2585 5.6889 7.0783 H 1 LIG1 0.0265 68 H -2.6243 7.4644 7.7670 H 1 LIG1 0.0268 69 H -3.3083 8.5567 6.6029 H 1 LIG1 0.0268 70 H -4.0577 9.0812 8.8167 H 1 LIG1 0.0298 71 H -5.4003 6.3541 8.9820 H 1 LIG1 0.0268 72 H -3.8987 6.7501 9.7635 H 1 LIG1 0.0268 73 H -6.4429 9.3463 8.4234 H 1 LIG1 0.0232 74 H -5.6098 9.4937 6.8889 H 1 LIG1 0.0232 75 H -6.4662 8.0057 7.2852 H 1 LIG1 0.0232 76 H -6.5894 8.0743 10.3434 H 1 LIG1 0.0265 77 H -5.8467 6.8175 11.2836 H 1 LIG1 0.0265 78 H -3.8689 8.3257 11.7143 H 1 LIG1 0.0268 79 H -4.7106 9.6324 10.9255 H 1 LIG1 0.0268 80 H -5.7601 8.1409 13.3657 H 1 LIG1 0.0295 81 H -5.0908 10.1258 14.6858 H 1 LIG1 0.0232 82 H -3.6923 9.3799 13.9263 H 1 LIG1 0.0232 83 H -4.3740 10.8584 13.2529 H 1 LIG1 0.0232 84 H -7.3492 10.0622 13.5810 H 1 LIG1 0.0232 85 H -6.7599 10.7213 12.0585 H 1 LIG1 0.0232 86 H -7.6125 9.1793 12.0901 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.5803 1.0810 -0.0447 C.3 1 LIG1 -0.0359 2 C 1.3201 0.2418 0.1340 C.ar 1 LIG1 -0.0021 3 C 0.9987 -0.2703 1.4122 C.ar 1 LIG1 0.1281 4 C 0.4747 -0.0239 -0.9717 C.ar 1 LIG1 -0.0014 5 C -0.1647 -1.0631 1.5836 C.ar 1 LIG1 0.0011 6 O 1.8633 -0.0005 2.4559 O.3 1 LIG1 -0.4854 7 C 0.8437 0.4928 -2.3592 C.3 1 LIG1 -0.0359 8 C -0.7216 -0.7619 -0.7839 C.ar 1 LIG1 0.1381 9 C -1.0316 -1.3023 0.4896 C.ar 1 LIG1 -0.0012 10 C -0.4729 -1.6529 2.9533 C.3 1 LIG1 -0.0202 11 C 1.4058 -0.1694 3.7978 C.3 1 LIG1 0.1082 12 O -1.5510 -1.0085 -1.8538 O.3 1 LIG1 -0.4255 13 C -2.2872 -2.1458 0.6905 C.3 1 LIG1 -0.0358 14 C 0.7152 -1.5422 3.9096 C.3 1 LIG1 -0.0091 15 C 0.4929 1.0377 4.1506 C.3 1 LIG1 -0.0132 16 C 2.6888 -0.1545 4.6480 C.3 1 LIG1 -0.0249 17 C -2.5018 -0.1049 -2.1810 C.2 1 LIG1 0.3092 18 C -0.0991 1.0295 5.5727 C.3 1 LIG1 -0.0492 19 C -3.3188 -0.5385 -3.3904 C.3 1 LIG1 0.0336 20 O -2.7258 0.9597 -1.6036 O.2 1 LIG1 -0.2507 21 C -0.9842 2.2595 5.8407 C.3 1 LIG1 -0.0503 22 C -1.5172 2.3608 7.2872 C.3 1 LIG1 -0.0439 23 C -2.1408 3.7534 7.5280 C.3 1 LIG1 -0.0505 24 C -2.5153 1.2304 7.6067 C.3 1 LIG1 -0.0624 25 C -2.4560 4.0612 9.0044 C.3 1 LIG1 -0.0526 26 C -2.8747 5.5222 9.2633 C.3 1 LIG1 -0.0505 27 C -4.1724 5.9916 8.5640 C.3 1 LIG1 -0.0439 28 C -4.3775 7.5050 8.7966 C.3 1 LIG1 -0.0505 29 C -5.3967 5.1742 9.0204 C.3 1 LIG1 -0.0624 30 C -5.4646 8.1439 7.9143 C.3 1 LIG1 -0.0526 31 C -5.5460 9.6690 8.1002 C.3 1 LIG1 -0.0507 32 C -6.6883 10.3421 7.3114 C.3 1 LIG1 -0.0467 33 C -6.8634 11.8037 7.7512 C.3 1 LIG1 -0.0627 34 C -6.4797 10.2633 5.7896 C.3 1 LIG1 -0.0627 35 H 2.3853 1.9479 -0.6761 H 1 LIG1 0.0279 36 H 2.9656 1.4655 0.8991 H 1 LIG1 0.0279 37 H 3.3654 0.4844 -0.5093 H 1 LIG1 0.0279 38 H 0.5454 1.5364 -2.4612 H 1 LIG1 0.0279 39 H 0.3626 -0.0762 -3.1540 H 1 LIG1 0.0279 40 H 1.9162 0.4209 -2.5383 H 1 LIG1 0.0279 41 H -1.3314 -1.1241 3.3686 H 1 LIG1 0.0316 42 H -0.7592 -2.7007 2.8625 H 1 LIG1 0.0316 43 H -2.9527 -2.1435 -0.1710 H 1 LIG1 0.0279 44 H -2.8646 -1.7755 1.5377 H 1 LIG1 0.0279 45 H -2.0143 -3.1827 0.8872 H 1 LIG1 0.0279 46 H 0.4057 -1.7607 4.9316 H 1 LIG1 0.0307 47 H 1.4398 -2.3140 3.6456 H 1 LIG1 0.0307 48 H 1.0643 1.9567 4.0131 H 1 LIG1 0.0304 49 H -0.3290 1.1057 3.4379 H 1 LIG1 0.0304 50 H 2.4796 -0.3418 5.7010 H 1 LIG1 0.0268 51 H 3.3881 -0.9227 4.3160 H 1 LIG1 0.0268 52 H 3.2013 0.8052 4.5747 H 1 LIG1 0.0268 53 H -0.6846 0.1225 5.7127 H 1 LIG1 0.0267 54 H 0.7029 1.0023 6.3099 H 1 LIG1 0.0267 55 H -3.8180 -1.4864 -3.1893 H 1 LIG1 0.0342 56 H -4.0766 0.2083 -3.6281 H 1 LIG1 0.0342 57 H -2.6717 -0.6634 -4.2586 H 1 LIG1 0.0342 58 H -0.3947 3.1500 5.6187 H 1 LIG1 0.0268 59 H -1.8198 2.2716 5.1395 H 1 LIG1 0.0268 60 H -0.6644 2.2606 7.9600 H 1 LIG1 0.0298 61 H -1.4518 4.5176 7.1660 H 1 LIG1 0.0268 62 H -3.0434 3.8511 6.9242 H 1 LIG1 0.0268 63 H -2.8638 1.2792 8.6375 H 1 LIG1 0.0232 64 H -3.3902 1.2800 6.9579 H 1 LIG1 0.0232 65 H -2.0651 0.2464 7.4827 H 1 LIG1 0.0232 66 H -3.2210 3.3852 9.3828 H 1 LIG1 0.0265 67 H -1.5658 3.8569 9.6002 H 1 LIG1 0.0265 68 H -2.9804 5.6680 10.3392 H 1 LIG1 0.0268 69 H -2.0498 6.1683 8.9603 H 1 LIG1 0.0268 70 H -4.0495 5.8455 7.4908 H 1 LIG1 0.0298 71 H -4.6013 7.6884 9.8484 H 1 LIG1 0.0268 72 H -3.4384 8.0224 8.5961 H 1 LIG1 0.0268 73 H -6.3068 5.4914 8.5132 H 1 LIG1 0.0232 74 H -5.2779 4.1144 8.7982 H 1 LIG1 0.0232 75 H -5.5620 5.2739 10.0935 H 1 LIG1 0.0232 76 H -5.2572 7.9086 6.8706 H 1 LIG1 0.0265 77 H -6.4366 7.7090 8.1451 H 1 LIG1 0.0265 78 H -5.6843 9.8752 9.1624 H 1 LIG1 0.0268 79 H -4.5931 10.1248 7.8275 H 1 LIG1 0.0268 80 H -7.6168 9.8211 7.5493 H 1 LIG1 0.0295 81 H -7.6963 12.2753 7.2287 H 1 LIG1 0.0232 82 H -7.0680 11.8728 8.8200 H 1 LIG1 0.0232 83 H -5.9670 12.3897 7.5453 H 1 LIG1 0.0232 84 H -7.2844 10.7719 5.2579 H 1 LIG1 0.0232 85 H -5.5402 10.7309 5.4935 H 1 LIG1 0.0232 86 H -6.4664 9.2325 5.4366 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.7034 0.9257 0.2128 C.3 1 LIG1 -0.0359 2 C 1.7447 -0.2049 -0.1442 C.ar 1 LIG1 -0.0021 3 C 0.5056 -0.3090 0.5297 C.ar 1 LIG1 0.1281 4 C 2.0878 -1.1408 -1.1511 C.ar 1 LIG1 -0.0014 5 C -0.3820 -1.3693 0.2169 C.ar 1 LIG1 0.0011 6 O 0.2139 0.6328 1.4972 O.3 1 LIG1 -0.4854 7 C 3.4067 -1.0053 -1.9061 C.3 1 LIG1 -0.0359 8 C 1.2064 -2.2101 -1.4489 C.ar 1 LIG1 0.1381 9 C -0.0431 -2.3087 -0.7876 C.ar 1 LIG1 -0.0012 10 C -1.6958 -1.4917 0.9745 C.3 1 LIG1 -0.0202 11 C -1.1341 0.7919 1.9412 C.3 1 LIG1 0.1082 12 O 1.5427 -3.1258 -2.4191 O.3 1 LIG1 -0.4255 13 C -1.0119 -3.4313 -1.1467 C.3 1 LIG1 -0.0358 14 C -1.7394 -0.5990 2.2156 C.3 1 LIG1 -0.0091 15 C -0.9975 1.6146 3.2455 C.3 1 LIG1 -0.0132 16 C -1.9098 1.5852 0.8656 C.3 1 LIG1 -0.0249 17 C 2.2154 -4.2450 -2.0721 C.2 1 LIG1 0.3092 18 C -2.3158 1.9699 3.9608 C.3 1 LIG1 -0.0492 19 C 2.5029 -5.1405 -3.2694 C.3 1 LIG1 0.0336 20 O 2.5786 -4.5554 -0.9368 O.2 1 LIG1 -0.2507 21 C -2.0789 2.7918 5.2402 C.3 1 LIG1 -0.0503 22 C -3.3695 3.2777 5.9372 C.3 1 LIG1 -0.0439 23 C -3.0266 4.3207 7.0245 C.3 1 LIG1 -0.0505 24 C -4.1821 2.1013 6.5134 C.3 1 LIG1 -0.0624 25 C -4.2419 5.0815 7.5844 C.3 1 LIG1 -0.0526 26 C -3.8346 6.1842 8.5779 C.3 1 LIG1 -0.0505 27 C -5.0069 7.0537 9.0850 C.3 1 LIG1 -0.0439 28 C -4.4659 8.2948 9.8294 C.3 1 LIG1 -0.0505 29 C -5.9785 6.2425 9.9647 C.3 1 LIG1 -0.0624 30 C -5.5259 9.3686 10.1323 C.3 1 LIG1 -0.0526 31 C -4.9145 10.6314 10.7637 C.3 1 LIG1 -0.0507 32 C -5.9508 11.6965 11.1780 C.3 1 LIG1 -0.0467 33 C -5.2913 12.7937 12.0275 C.3 1 LIG1 -0.0627 34 C -6.6725 12.3174 9.9700 C.3 1 LIG1 -0.0627 35 H 2.6628 1.7055 -0.5478 H 1 LIG1 0.0279 36 H 2.4738 1.3838 1.1743 H 1 LIG1 0.0279 37 H 3.7285 0.5610 0.2795 H 1 LIG1 0.0279 38 H 3.3946 -1.5288 -2.8615 H 1 LIG1 0.0279 39 H 3.6292 0.0376 -2.1309 H 1 LIG1 0.0279 40 H 4.2228 -1.4117 -1.3085 H 1 LIG1 0.0279 41 H -2.5063 -1.2187 0.2981 H 1 LIG1 0.0316 42 H -1.8661 -2.5266 1.2726 H 1 LIG1 0.0316 43 H -0.8194 -3.8458 -2.1357 H 1 LIG1 0.0279 44 H -0.9319 -4.2401 -0.4203 H 1 LIG1 0.0279 45 H -2.0427 -3.0781 -1.1579 H 1 LIG1 0.0279 46 H -2.7653 -0.5296 2.5765 H 1 LIG1 0.0307 47 H -1.1640 -1.0784 3.0089 H 1 LIG1 0.0307 48 H -0.3585 1.0691 3.9415 H 1 LIG1 0.0304 49 H -0.4622 2.5386 3.0220 H 1 LIG1 0.0304 50 H -2.9613 1.6954 1.1296 H 1 LIG1 0.0268 51 H -1.4920 2.5842 0.7389 H 1 LIG1 0.0268 52 H -1.8739 1.0996 -0.1094 H 1 LIG1 0.0268 53 H -2.9608 2.5377 3.2907 H 1 LIG1 0.0267 54 H -2.8506 1.0553 4.2103 H 1 LIG1 0.0267 55 H 1.5708 -5.4504 -3.7421 H 1 LIG1 0.0342 56 H 3.1052 -4.6068 -4.0046 H 1 LIG1 0.0342 57 H 3.0466 -6.0327 -2.9583 H 1 LIG1 0.0342 58 H -1.4768 2.2142 5.9429 H 1 LIG1 0.0268 59 H -1.4750 3.6597 4.9722 H 1 LIG1 0.0268 60 H -3.9820 3.7764 5.1847 H 1 LIG1 0.0298 61 H -2.4870 3.8379 7.8404 H 1 LIG1 0.0268 62 H -2.3379 5.0545 6.6037 H 1 LIG1 0.0268 63 H -5.1128 2.4373 6.9687 H 1 LIG1 0.0232 64 H -4.4617 1.3863 5.7408 H 1 LIG1 0.0232 65 H -3.6152 1.5638 7.2741 H 1 LIG1 0.0232 66 H -4.8012 5.5259 6.7603 H 1 LIG1 0.0265 67 H -4.9141 4.3805 8.0757 H 1 LIG1 0.0265 68 H -3.3120 5.7403 9.4263 H 1 LIG1 0.0268 69 H -3.1071 6.8285 8.0826 H 1 LIG1 0.0268 70 H -5.5559 7.4076 8.2112 H 1 LIG1 0.0298 71 H -3.9798 7.9850 10.7555 H 1 LIG1 0.0268 72 H -3.6864 8.7582 9.2232 H 1 LIG1 0.0268 73 H -5.4803 5.8608 10.8564 H 1 LIG1 0.0232 74 H -6.8266 6.8435 10.2900 H 1 LIG1 0.0232 75 H -6.3958 5.3917 9.4278 H 1 LIG1 0.0232 76 H -6.0406 9.6288 9.2077 H 1 LIG1 0.0265 77 H -6.2810 8.9680 10.8080 H 1 LIG1 0.0265 78 H -4.3489 10.3304 11.6467 H 1 LIG1 0.0268 79 H -4.1890 11.0718 10.0784 H 1 LIG1 0.0268 80 H -6.7019 11.2127 11.8040 H 1 LIG1 0.0295 81 H -6.0248 13.5288 12.3600 H 1 LIG1 0.0232 82 H -4.8225 12.3749 12.9184 H 1 LIG1 0.0232 83 H -4.5221 13.3227 11.4639 H 1 LIG1 0.0232 84 H -7.3765 13.0868 10.2883 H 1 LIG1 0.0232 85 H -5.9656 12.7805 9.2809 H 1 LIG1 0.0232 86 H -7.2432 11.5738 9.4144 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE ALPHA-TOCOPHEROL ACETATE 86 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.3890 0.0325 0.7562 C.3 1 LIG1 -0.0359 2 C 2.0416 -0.6581 0.5765 C.ar 1 LIG1 -0.0021 3 C 1.1578 -0.7593 1.6756 C.ar 1 LIG1 0.1281 4 C 1.6750 -1.1948 -0.6826 C.ar 1 LIG1 -0.0014 5 C -0.0915 -1.4122 1.5198 C.ar 1 LIG1 0.0011 6 O 1.5671 -0.2375 2.8880 O.3 1 LIG1 -0.4854 7 C 2.6460 -1.1232 -1.8574 C.3 1 LIG1 -0.0359 8 C 0.3985 -1.7889 -0.8517 C.ar 1 LIG1 0.1381 9 C -0.4778 -1.9192 0.2551 C.ar 1 LIG1 -0.0012 10 C -1.0127 -1.5616 2.7232 C.3 1 LIG1 -0.0202 11 C 0.5922 0.0135 3.9005 C.3 1 LIG1 0.1082 12 O 0.0353 -2.2976 -2.0775 O.3 1 LIG1 -0.4255 13 C -1.8305 -2.6075 0.0978 C.3 1 LIG1 -0.0358 14 C -0.3030 -1.2330 4.0371 C.3 1 LIG1 -0.0091 15 C -0.1723 1.3123 3.5212 C.3 1 LIG1 -0.0132 16 C 1.4140 0.2152 5.1862 C.3 1 LIG1 -0.0249 17 C -0.5425 -1.4851 -2.9906 C.2 1 LIG1 0.3092 18 C -1.2778 1.7427 4.5035 C.3 1 LIG1 -0.0492 19 C -0.8701 -2.2138 -4.2866 C.3 1 LIG1 0.0336 20 O -0.7976 -0.2891 -2.8447 O.2 1 LIG1 -0.2507 21 C -1.9755 3.0416 4.0579 C.3 1 LIG1 -0.0503 22 C -3.1179 3.5320 4.9758 C.3 1 LIG1 -0.0439 23 C -2.6092 3.9163 6.3854 C.3 1 LIG1 -0.0505 24 C -4.2906 2.5354 5.0159 C.3 1 LIG1 -0.0624 25 C -3.6231 4.6471 7.2876 C.3 1 LIG1 -0.0526 26 C -4.0072 6.0556 6.7890 C.3 1 LIG1 -0.0505 27 C -4.9570 6.8502 7.7135 C.3 1 LIG1 -0.0439 28 C -4.3041 7.1880 9.0746 C.3 1 LIG1 -0.0505 29 C -6.3236 6.1573 7.8629 C.3 1 LIG1 -0.0624 30 C -5.0731 8.1967 9.9501 C.3 1 LIG1 -0.0526 31 C -5.1563 9.6134 9.3509 C.3 1 LIG1 -0.0507 32 C -5.7464 10.6675 10.3101 C.3 1 LIG1 -0.0467 33 C -5.5620 12.0826 9.7412 C.3 1 LIG1 -0.0627 34 C -7.2287 10.4077 10.6278 C.3 1 LIG1 -0.0627 35 H 4.1833 -0.7099 0.8345 H 1 LIG1 0.0279 36 H 3.6081 0.6857 -0.0885 H 1 LIG1 0.0279 37 H 3.4246 0.6570 1.6483 H 1 LIG1 0.0279 38 H 2.4340 -1.8761 -2.6158 H 1 LIG1 0.0279 39 H 2.5906 -0.1420 -2.3292 H 1 LIG1 0.0279 40 H 3.6731 -1.2945 -1.5358 H 1 LIG1 0.0279 41 H -1.8647 -0.8947 2.5870 H 1 LIG1 0.0316 42 H -1.4089 -2.5756 2.7775 H 1 LIG1 0.0316 43 H -2.0876 -2.8253 -0.9373 H 1 LIG1 0.0279 44 H -1.8345 -3.5535 0.6394 H 1 LIG1 0.0279 45 H -2.6273 -1.9796 0.4967 H 1 LIG1 0.0279 46 H -1.0253 -1.1291 4.8468 H 1 LIG1 0.0307 47 H 0.3279 -2.0814 4.3067 H 1 LIG1 0.0307 48 H 0.5488 2.1252 3.4264 H 1 LIG1 0.0304 49 H -0.6150 1.2090 2.5305 H 1 LIG1 0.0304 50 H 0.7755 0.3516 6.0588 H 1 LIG1 0.0268 51 H 2.0506 -0.6479 5.3839 H 1 LIG1 0.0268 52 H 2.0639 1.0873 5.1081 H 1 LIG1 0.0268 53 H -2.0165 0.9471 4.5887 H 1 LIG1 0.0267 54 H -0.8505 1.8816 5.4953 H 1 LIG1 0.0267 55 H -1.5578 -3.0372 -4.0939 H 1 LIG1 0.0342 56 H -1.3354 -1.5341 -5.0008 H 1 LIG1 0.0342 57 H 0.0386 -2.6167 -4.7338 H 1 LIG1 0.0342 58 H -1.2293 3.8324 3.9705 H 1 LIG1 0.0268 59 H -2.3715 2.9017 3.0511 H 1 LIG1 0.0268 60 H -3.4940 4.4379 4.5014 H 1 LIG1 0.0298 61 H -2.2852 3.0147 6.9056 H 1 LIG1 0.0268 62 H -1.7186 4.5389 6.2908 H 1 LIG1 0.0268 63 H -4.0365 1.6361 5.5771 H 1 LIG1 0.0232 64 H -5.1718 2.9761 5.4816 H 1 LIG1 0.0232 65 H -4.5810 2.2303 4.0102 H 1 LIG1 0.0232 66 H -4.5133 4.0332 7.4179 H 1 LIG1 0.0265 67 H -3.1767 4.7304 8.2780 H 1 LIG1 0.0265 68 H -3.0980 6.6373 6.6320 H 1 LIG1 0.0268 69 H -4.4777 5.9765 5.8093 H 1 LIG1 0.0268 70 H -5.1383 7.7908 7.1938 H 1 LIG1 0.0298 71 H -4.1777 6.2705 9.6496 H 1 LIG1 0.0268 72 H -3.2974 7.5726 8.9064 H 1 LIG1 0.0268 73 H -6.2529 5.2542 8.4694 H 1 LIG1 0.0232 74 H -7.0540 6.8144 8.3342 H 1 LIG1 0.0232 75 H -6.7288 5.8752 6.8908 H 1 LIG1 0.0232 76 H -6.0700 7.8146 10.1650 H 1 LIG1 0.0265 77 H -4.5677 8.2577 10.9146 H 1 LIG1 0.0265 78 H -4.1505 9.9232 9.0639 H 1 LIG1 0.0268 79 H -5.7421 9.5988 8.4317 H 1 LIG1 0.0268 80 H -5.1901 10.6226 11.2474 H 1 LIG1 0.0295 81 H -5.9392 12.8372 10.4321 H 1 LIG1 0.0232 82 H -4.5090 12.3020 9.5619 H 1 LIG1 0.0232 83 H -6.0925 12.2021 8.7960 H 1 LIG1 0.0232 84 H -7.6293 11.1809 11.2840 H 1 LIG1 0.0232 85 H -7.8329 10.3981 9.7202 H 1 LIG1 0.0232 86 H -7.3715 9.4537 11.1347 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 ar 6 2 4 ar 7 3 5 ar 8 3 6 1 9 4 7 1 10 4 8 ar 11 5 9 ar 12 5 10 1 13 6 11 1 14 7 38 1 15 7 39 1 16 7 40 1 17 8 9 ar 18 8 12 1 19 9 13 1 20 10 14 1 21 10 41 1 22 10 42 1 23 11 14 1 24 11 15 1 25 11 16 1 26 12 17 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 16 50 1 36 16 51 1 37 16 52 1 38 17 19 1 39 17 20 2 40 18 21 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 19 57 1 46 21 22 1 47 21 58 1 48 21 59 1 49 22 23 1 50 22 24 1 51 22 60 1 52 23 25 1 53 23 61 1 54 23 62 1 55 24 63 1 56 24 64 1 57 24 65 1 58 25 26 1 59 25 66 1 60 25 67 1 61 26 27 1 62 26 68 1 63 26 69 1 64 27 28 1 65 27 29 1 66 27 70 1 67 28 30 1 68 28 71 1 69 28 72 1 70 29 73 1 71 29 74 1 72 29 75 1 73 30 31 1 74 30 76 1 75 30 77 1 76 31 32 1 77 31 78 1 78 31 79 1 79 32 33 1 80 32 34 1 81 32 80 1 82 33 81 1 83 33 82 1 84 33 83 1 85 34 84 1 86 34 85 1 87 34 86 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2976 1.5876 -0.2328 C.3 1 LIG1 0.0596 2 N -0.0554 0.2098 0.1510 N.3 1 LIG1 -0.2818 3 C 1.7822 1.7813 -0.4888 C.ar 1 LIG1 0.1462 4 C -1.5139 0.0133 0.2295 C.3 1 LIG1 0.0875 5 C 0.5586 -0.1723 1.4263 C.3 1 LIG1 0.0236 6 N 2.6636 2.3336 0.2660 N.ar 1 LIG1 -0.1431 7 N 2.2804 1.3193 -1.6746 N.ar 1 LIG1 -0.2920 8 C -1.9067 -1.4009 0.7401 C.3 1 LIG1 0.1793 9 C -2.2427 0.3023 -1.0841 C.ar 1 LIG1 -0.0253 10 C 0.1576 -1.5830 1.8712 C.3 1 LIG1 0.0635 11 N 3.7943 2.2090 -0.4834 N.ar 1 LIG1 -0.1131 12 C 3.5767 1.5978 -1.6610 C.ar 1 LIG1 0.3533 13 O -1.5890 -2.3353 -0.2483 O.3 1 LIG1 -0.3418 14 O -1.2609 -1.6550 1.9517 O.3 1 LIG1 -0.3481 15 C -3.4602 1.0158 -1.0649 C.ar 1 LIG1 -0.0542 16 C -1.7305 -0.1574 -2.3197 C.ar 1 LIG1 -0.0542 17 P 5.3011 2.8209 0.0657 P.3 1 LIG1 0.4565 18 O 4.3974 1.3412 -2.5405 O.2 1 LIG1 -0.2445 19 C -2.2289 -3.6058 -0.1614 C.3 1 LIG1 0.0839 20 C -4.1539 1.2711 -2.2640 C.ar 1 LIG1 -0.0261 21 C -2.4253 0.0954 -3.5178 C.ar 1 LIG1 -0.0261 22 O 5.6169 4.1899 -0.4284 O.2 1 LIG1 -0.2325 23 O 5.1922 2.6395 1.6737 O.3 1 LIG1 -0.3066 24 O 6.3363 1.6441 -0.3506 O.3 1 LIG1 -0.3066 25 C -1.3771 -4.5678 0.6807 C.3 1 LIG1 -0.0344 26 C -2.4672 -4.1726 -1.5521 C.ar 1 LIG1 -0.0180 27 C -3.6373 0.8108 -3.4903 C.ar 1 LIG1 0.1234 28 C -3.5504 -5.0460 -1.7809 C.ar 1 LIG1 -0.0445 29 C -1.6034 -3.8442 -2.6185 C.ar 1 LIG1 -0.0445 30 F -4.3065 1.0544 -4.6418 F 1 LIG1 -0.2055 31 C -3.7803 -5.5823 -3.0660 C.ar 1 LIG1 0.0557 32 C -1.8337 -4.3550 -3.9125 C.ar 1 LIG1 0.0557 33 C -4.9554 -6.5177 -3.3100 C.3 1 LIG1 0.4174 34 C -2.9223 -5.2268 -4.1287 C.ar 1 LIG1 -0.0385 35 C -0.9024 -3.9765 -5.0544 C.3 1 LIG1 0.4174 36 F -5.2640 -7.1957 -2.2039 F 1 LIG1 -0.1659 37 F -6.0147 -5.8014 -3.6839 F 1 LIG1 -0.1659 38 F -4.6699 -7.3966 -4.2713 F 1 LIG1 -0.1659 39 F 0.1670 -4.7706 -5.0298 F 1 LIG1 -0.1659 40 F -1.5075 -4.1073 -6.2355 F 1 LIG1 -0.1659 41 F -0.5014 -2.7107 -4.9294 F 1 LIG1 -0.1659 42 H -0.2258 1.8774 -1.1434 H 1 LIG1 0.0507 43 H -0.0261 2.2891 0.5374 H 1 LIG1 0.0507 44 H -1.9026 0.7131 0.9714 H 1 LIG1 0.0563 45 H 1.6456 -0.1341 1.3581 H 1 LIG1 0.0449 46 H 0.2698 0.5396 2.2012 H 1 LIG1 0.0449 47 H 1.7578 0.8522 -2.4006 H 1 LIG1 0.1717 48 H -2.9811 -1.4222 0.9288 H 1 LIG1 0.0929 49 H 0.5458 -2.3332 1.1810 H 1 LIG1 0.0573 50 H 0.5796 -1.8040 2.8515 H 1 LIG1 0.0573 51 H -3.8689 1.3683 -0.1292 H 1 LIG1 0.0622 52 H -0.8040 -0.7118 -2.3501 H 1 LIG1 0.0622 53 H -3.2103 -3.5001 0.3040 H 1 LIG1 0.0644 54 H -5.0850 1.8180 -2.2432 H 1 LIG1 0.0646 55 H -2.0293 -0.2614 -4.4572 H 1 LIG1 0.0646 56 H 5.4831 1.7933 1.9752 H 1 LIG1 0.2216 57 H 6.2692 1.3982 -1.2616 H 1 LIG1 0.2216 58 H -1.8425 -5.5520 0.7407 H 1 LIG1 0.0258 59 H -0.3842 -4.6946 0.2483 H 1 LIG1 0.0258 60 H -1.2537 -4.2078 1.7012 H 1 LIG1 0.0258 61 H -4.2097 -5.3031 -0.9646 H 1 LIG1 0.0627 62 H -0.7610 -3.1900 -2.4481 H 1 LIG1 0.0627 63 H -3.1014 -5.6279 -5.1154 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.8943 0.7188 -1.4191 C.3 1 LIG1 0.0596 2 N 1.2308 -0.4571 -0.8293 N.3 1 LIG1 -0.2818 3 C 2.0832 1.8639 -0.4389 C.ar 1 LIG1 0.1462 4 C 0.9275 -1.4846 -1.8402 C.3 1 LIG1 0.0875 5 C 2.0247 -1.0496 0.2514 C.3 1 LIG1 0.0236 6 N 3.1481 2.2210 0.1853 N.ar 1 LIG1 -0.1431 7 N 0.9934 2.6405 -0.1627 N.ar 1 LIG1 -0.2920 8 C 0.3202 -2.7679 -1.2165 C.3 1 LIG1 0.1793 9 C 0.0007 -0.9738 -2.9414 C.ar 1 LIG1 -0.0253 10 C 1.3693 -2.3071 0.8341 C.3 1 LIG1 0.0635 11 N 2.7076 3.2883 0.9081 N.ar 1 LIG1 -0.1131 12 C 1.4035 3.5509 0.7097 C.ar 1 LIG1 0.3533 13 O 0.1821 -3.7114 -2.2332 O.3 1 LIG1 -0.3418 14 O 1.1695 -3.2420 -0.2160 O.3 1 LIG1 -0.3481 15 C 0.3369 -1.1786 -4.2966 C.ar 1 LIG1 -0.0542 16 C -1.2048 -0.3117 -2.6174 C.ar 1 LIG1 -0.0542 17 P 3.7624 4.1414 1.9611 P.3 1 LIG1 0.4565 18 O 0.7262 4.4421 1.2200 O.2 1 LIG1 -0.2445 19 C -0.6234 -4.8358 -1.9016 C.3 1 LIG1 0.0839 20 C -0.5180 -0.7188 -5.3171 C.ar 1 LIG1 -0.0261 21 C -2.0566 0.1514 -3.6383 C.ar 1 LIG1 -0.0261 22 O 5.2088 3.8623 1.7398 O.2 1 LIG1 -0.2325 23 O 3.2906 5.6820 1.7749 O.3 1 LIG1 -0.3066 24 O 3.1761 3.7605 3.4237 O.3 1 LIG1 -0.3066 25 C -0.2982 -5.9407 -2.9138 C.3 1 LIG1 -0.0344 26 C -2.1084 -4.5021 -1.9121 C.ar 1 LIG1 -0.0180 27 C -1.7134 -0.0517 -4.9883 C.ar 1 LIG1 0.1234 28 C -2.9457 -4.9703 -0.8791 C.ar 1 LIG1 -0.0445 29 C -2.6578 -3.7406 -2.9650 C.ar 1 LIG1 -0.0445 30 F -2.5342 0.3912 -5.9697 F 1 LIG1 -0.2055 31 C -4.3254 -4.6747 -0.8868 C.ar 1 LIG1 0.0557 32 C -4.0367 -3.4402 -2.9864 C.ar 1 LIG1 0.0557 33 C -5.2217 -5.1667 0.2399 C.3 1 LIG1 0.4174 34 C -4.8615 -3.9029 -1.9397 C.ar 1 LIG1 -0.0385 35 C -4.6427 -2.6185 -4.1141 C.3 1 LIG1 0.4174 36 F -4.7764 -6.3243 0.7295 F 1 LIG1 -0.1659 37 F -5.2310 -4.2620 1.2180 F 1 LIG1 -0.1659 38 F -6.4711 -5.3485 -0.1891 F 1 LIG1 -0.1659 39 F -5.7800 -3.1793 -4.5255 F 1 LIG1 -0.1659 40 F -4.9068 -1.3901 -3.6709 F 1 LIG1 -0.1659 41 F -3.8183 -2.5311 -5.1583 F 1 LIG1 -0.1659 42 H 2.8652 0.4379 -1.8298 H 1 LIG1 0.0507 43 H 1.3124 1.1045 -2.2560 H 1 LIG1 0.0507 44 H 1.8652 -1.7886 -2.3091 H 1 LIG1 0.0563 45 H 3.0183 -1.3055 -0.1197 H 1 LIG1 0.0449 46 H 2.1687 -0.3349 1.0615 H 1 LIG1 0.0449 47 H 0.0657 2.5251 -0.5428 H 1 LIG1 0.1717 48 H -0.6562 -2.5496 -0.7784 H 1 LIG1 0.0929 49 H 2.0137 -2.7537 1.5914 H 1 LIG1 0.0573 50 H 0.4207 -2.0682 1.3176 H 1 LIG1 0.0573 51 H 1.2506 -1.6920 -4.5581 H 1 LIG1 0.0622 52 H -1.4775 -0.1560 -1.5838 H 1 LIG1 0.0622 53 H -0.3439 -5.2002 -0.9114 H 1 LIG1 0.0644 54 H -0.2571 -0.8780 -6.3529 H 1 LIG1 0.0646 55 H -2.9759 0.6590 -3.3862 H 1 LIG1 0.0646 56 H 2.3615 5.8035 1.9038 H 1 LIG1 0.2216 57 H 3.7595 3.9891 4.1306 H 1 LIG1 0.2216 58 H -0.8613 -6.8492 -2.6985 H 1 LIG1 0.0258 59 H -0.5379 -5.6309 -3.9315 H 1 LIG1 0.0258 60 H 0.7620 -6.1934 -2.8853 H 1 LIG1 0.0258 61 H -2.5263 -5.5549 -0.0733 H 1 LIG1 0.0627 62 H -2.0122 -3.3860 -3.7554 H 1 LIG1 0.0627 63 H -5.9145 -3.6623 -1.9489 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5806 0.7027 -0.6667 C.3 1 LIG1 0.0596 2 N 1.3307 -0.5593 -0.7963 N.3 1 LIG1 -0.2818 3 C 1.4475 1.8909 -0.2860 C.ar 1 LIG1 0.1462 4 C 0.4877 -1.6607 -1.2903 C.3 1 LIG1 0.0875 5 C 1.9586 -0.9573 0.4695 C.3 1 LIG1 0.0236 6 N 1.5724 2.4613 0.8588 N.ar 1 LIG1 -0.1431 7 N 2.2077 2.4555 -1.2713 N.ar 1 LIG1 -0.2920 8 C 1.2786 -3.0041 -1.3480 C.3 1 LIG1 0.1793 9 C -0.1471 -1.3502 -2.6453 C.ar 1 LIG1 -0.0253 10 C 2.7146 -2.2886 0.3615 C.3 1 LIG1 0.0635 11 N 2.4736 3.4459 0.5864 N.ar 1 LIG1 -0.1131 12 C 2.8657 3.4547 -0.6996 C.ar 1 LIG1 0.3533 13 O 0.4816 -4.0438 -1.8314 O.3 1 LIG1 -0.3418 14 O 1.8218 -3.2948 -0.0958 O.3 1 LIG1 -0.3481 15 C -1.5462 -1.1877 -2.7450 C.ar 1 LIG1 -0.0542 16 C 0.6500 -1.2093 -3.8029 C.ar 1 LIG1 -0.0542 17 P 2.9862 4.5473 1.7989 P.3 1 LIG1 0.4565 18 O 3.6669 4.2167 -1.2385 O.2 1 LIG1 -0.2445 19 C -0.5675 -4.5131 -0.9870 C.3 1 LIG1 0.0839 20 C -2.1442 -0.9122 -3.9897 C.ar 1 LIG1 -0.0261 21 C 0.0516 -0.9331 -5.0477 C.ar 1 LIG1 -0.0261 22 O 2.2176 5.8227 1.8249 O.2 1 LIG1 -0.2325 23 O 2.9327 3.6430 3.1443 O.3 1 LIG1 -0.3066 24 O 4.5792 4.6675 1.5205 O.3 1 LIG1 -0.3066 25 C -0.2624 -5.9756 -0.6427 C.3 1 LIG1 -0.0344 26 C -1.9202 -4.3769 -1.6659 C.ar 1 LIG1 -0.0180 27 C -1.3456 -0.7884 -5.1422 C.ar 1 LIG1 0.1234 28 C -2.0365 -4.5375 -3.0627 C.ar 1 LIG1 -0.0445 29 C -3.0694 -4.0945 -0.8998 C.ar 1 LIG1 -0.0445 30 F -1.9207 -0.5271 -6.3397 F 1 LIG1 -0.2055 31 C -3.2857 -4.3849 -3.6998 C.ar 1 LIG1 0.0557 32 C -4.3268 -3.9475 -1.5230 C.ar 1 LIG1 0.0557 33 C -3.4035 -4.5363 -5.2089 C.3 1 LIG1 0.4174 34 C -4.4281 -4.0984 -2.9227 C.ar 1 LIG1 -0.0385 35 C -5.5631 -3.6442 -0.6896 C.3 1 LIG1 0.4174 36 F -2.2564 -4.2221 -5.8122 F 1 LIG1 -0.1659 37 F -3.7112 -5.7992 -5.5007 F 1 LIG1 -0.1659 38 F -4.3579 -3.7384 -5.6890 F 1 LIG1 -0.1659 39 F -6.4708 -2.9793 -1.4052 F 1 LIG1 -0.1659 40 F -6.1007 -4.7889 -0.2707 F 1 LIG1 -0.1659 41 F -5.2463 -2.9034 0.3730 F 1 LIG1 -0.1659 42 H 0.0931 0.9535 -1.6085 H 1 LIG1 0.0507 43 H -0.2172 0.5938 0.0694 H 1 LIG1 0.0507 44 H -0.3252 -1.8037 -0.5775 H 1 LIG1 0.0563 45 H 2.6625 -0.1972 0.8077 H 1 LIG1 0.0449 46 H 1.1966 -1.0431 1.2458 H 1 LIG1 0.0449 47 H 2.2566 2.1560 -2.2338 H 1 LIG1 0.1717 48 H 2.1074 -2.9273 -2.0535 H 1 LIG1 0.0929 49 H 3.5656 -2.2001 -0.3158 H 1 LIG1 0.0573 50 H 3.1092 -2.5793 1.3352 H 1 LIG1 0.0573 51 H -2.1686 -1.2834 -1.8674 H 1 LIG1 0.0622 52 H 1.7231 -1.3146 -3.7411 H 1 LIG1 0.0622 53 H -0.6041 -3.9505 -0.0527 H 1 LIG1 0.0644 54 H -3.2159 -0.7995 -4.0611 H 1 LIG1 0.0646 55 H 0.6647 -0.8326 -5.9311 H 1 LIG1 0.0646 56 H 3.7361 3.1767 3.3138 H 1 LIG1 0.2216 57 H 4.7821 4.8828 0.6219 H 1 LIG1 0.2216 58 H -0.2262 -6.5940 -1.5401 H 1 LIG1 0.0258 59 H 0.7007 -6.0631 -0.1393 H 1 LIG1 0.0258 60 H -1.0219 -6.3908 0.0202 H 1 LIG1 0.0258 61 H -1.1588 -4.7642 -3.6501 H 1 LIG1 0.0627 62 H -2.9847 -3.9853 0.1715 H 1 LIG1 0.0627 63 H -5.3890 -3.9959 -3.4050 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4478 1.5898 -0.5685 C.3 1 LIG1 0.0596 2 N -0.1957 0.8042 -1.6357 N.3 1 LIG1 -0.2818 3 C 1.9228 1.2732 -0.3922 C.ar 1 LIG1 0.1462 4 C -1.6537 1.0150 -1.6784 C.3 1 LIG1 0.0875 5 C 0.3805 1.1011 -2.9518 C.3 1 LIG1 0.0236 6 N 2.9426 1.9798 -0.7270 N.ar 1 LIG1 -0.1431 7 N 2.2437 0.0829 0.1976 N.ar 1 LIG1 -0.2920 8 C -2.3292 0.2682 -2.8596 C.3 1 LIG1 0.1793 9 C -2.3644 0.6574 -0.3725 C.ar 1 LIG1 -0.0253 10 C -0.3155 0.3407 -4.0874 C.3 1 LIG1 0.0635 11 N 3.9770 1.1871 -0.3302 N.ar 1 LIG1 -0.1131 12 C 3.5684 0.0335 0.2265 C.ar 1 LIG1 0.3533 13 O -2.2464 -1.1048 -2.6242 O.3 1 LIG1 -0.3418 14 O -1.7062 0.6379 -4.0541 O.3 1 LIG1 -0.3481 15 C -3.3587 1.5185 0.1391 C.ar 1 LIG1 -0.0542 16 C -2.0574 -0.5351 0.3229 C.ar 1 LIG1 -0.0542 17 P 5.6086 1.6544 -0.5866 P.3 1 LIG1 0.4565 18 O 4.2648 -0.8761 0.6742 O.2 1 LIG1 -0.2445 19 C -3.0413 -1.9308 -3.4664 C.3 1 LIG1 0.0839 20 C -4.0325 1.1966 1.3334 C.ar 1 LIG1 -0.0261 21 C -2.7317 -0.8569 1.5163 C.ar 1 LIG1 -0.0261 22 O 6.2035 1.1178 -1.8420 O.2 1 LIG1 -0.2325 23 O 5.5398 3.2691 -0.4514 O.3 1 LIG1 -0.3066 24 O 6.3266 1.2164 0.8000 O.3 1 LIG1 -0.3066 25 C -4.4659 -2.0260 -2.8955 C.3 1 LIG1 -0.0344 26 C -2.4214 -3.3127 -3.5885 C.ar 1 LIG1 -0.0180 27 C -3.7190 0.0094 2.0224 C.ar 1 LIG1 0.1234 28 C -2.5429 -4.0380 -4.7916 C.ar 1 LIG1 -0.0445 29 C -1.7447 -3.8898 -2.4932 C.ar 1 LIG1 -0.0445 30 F -4.3679 -0.2995 3.1699 F 1 LIG1 -0.2055 31 C -1.9870 -5.3300 -4.9083 C.ar 1 LIG1 0.0557 32 C -1.1702 -5.1736 -2.6011 C.ar 1 LIG1 0.0557 33 C -2.1128 -6.1064 -6.2109 C.3 1 LIG1 0.4174 34 C -1.2973 -5.8889 -3.8111 C.ar 1 LIG1 -0.0385 35 C -0.4394 -5.7888 -1.4169 C.3 1 LIG1 0.4174 36 F -3.2216 -5.7623 -6.8667 F 1 LIG1 -0.1659 37 F -1.0587 -5.8419 -6.9816 F 1 LIG1 -0.1659 38 F -2.1566 -7.4187 -5.9784 F 1 LIG1 -0.1659 39 F -1.3066 -6.4800 -0.6786 F 1 LIG1 -0.1659 40 F 0.5256 -6.6114 -1.8292 F 1 LIG1 -0.1659 41 F 0.1149 -4.8438 -0.6563 F 1 LIG1 -0.1659 42 H 0.3328 2.6569 -0.7642 H 1 LIG1 0.0507 43 H -0.0371 1.4044 0.3894 H 1 LIG1 0.0507 44 H -1.8313 2.0767 -1.8587 H 1 LIG1 0.0563 45 H 0.3106 2.1719 -3.1490 H 1 LIG1 0.0449 46 H 1.4409 0.8496 -2.9746 H 1 LIG1 0.0449 47 H 1.5933 -0.6162 0.5243 H 1 LIG1 0.1717 48 H -3.3751 0.5673 -2.9307 H 1 LIG1 0.0929 49 H 0.0897 0.6492 -5.0510 H 1 LIG1 0.0573 50 H -0.1464 -0.7338 -4.0013 H 1 LIG1 0.0573 51 H -3.6099 2.4300 -0.3834 H 1 LIG1 0.0622 52 H -1.3047 -1.2081 -0.0611 H 1 LIG1 0.0622 53 H -3.0794 -1.5013 -4.4693 H 1 LIG1 0.0644 54 H -4.7916 1.8600 1.7208 H 1 LIG1 0.0646 55 H -2.4927 -1.7693 2.0425 H 1 LIG1 0.0646 56 H 5.6282 3.5743 0.4378 H 1 LIG1 0.2216 57 H 6.1614 0.3145 1.0328 H 1 LIG1 0.2216 58 H -5.0929 -2.6664 -3.5166 H 1 LIG1 0.0258 59 H -4.4573 -2.4447 -1.8887 H 1 LIG1 0.0258 60 H -4.9508 -1.0519 -2.8434 H 1 LIG1 0.0258 61 H -3.0657 -3.5994 -5.6290 H 1 LIG1 0.0627 62 H -1.6650 -3.3434 -1.5647 H 1 LIG1 0.0627 63 H -0.8648 -6.8748 -3.8974 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4672 1.3910 0.0308 C.3 1 LIG1 0.0596 2 N -0.0261 0.0070 0.1382 N.3 1 LIG1 -0.2818 3 C 1.8507 1.4924 -0.5879 C.ar 1 LIG1 0.1462 4 C -1.4275 -0.0491 0.5912 C.3 1 LIG1 0.0875 5 C 0.8103 -0.8004 1.0328 C.3 1 LIG1 0.0236 6 N 2.9725 1.7430 -0.0134 N.ar 1 LIG1 -0.1431 7 N 1.9516 1.2948 -1.9361 N.ar 1 LIG1 -0.2920 8 C -1.9279 -1.5032 0.8024 C.3 1 LIG1 0.1793 9 C -2.3987 0.6993 -0.3225 C.ar 1 LIG1 -0.0253 10 C 0.2800 -2.2287 1.2095 C.3 1 LIG1 0.0635 11 N 3.8421 1.6992 -1.0621 N.ar 1 LIG1 -0.1131 12 C 3.2380 1.4229 -2.2316 C.ar 1 LIG1 0.3533 13 O -2.0061 -2.1325 -0.4407 O.3 1 LIG1 -0.3418 14 O -1.0622 -2.1654 1.6762 O.3 1 LIG1 -0.3481 15 C -3.3975 1.5200 0.2438 C.ar 1 LIG1 -0.0542 16 C -2.3276 0.5665 -1.7286 C.ar 1 LIG1 -0.0542 17 P 5.5237 1.9663 -0.8449 P.3 1 LIG1 0.4565 18 O 3.7525 1.3056 -3.3420 O.2 1 LIG1 -0.2445 19 C -2.6959 -3.3763 -0.4672 C.3 1 LIG1 0.0839 20 C -4.3087 2.2051 -0.5836 C.ar 1 LIG1 -0.0261 21 C -3.2390 1.2509 -2.5553 C.ar 1 LIG1 -0.0261 22 O 6.0927 3.0478 -1.6963 O.2 1 LIG1 -0.2325 23 O 5.6461 2.1757 0.7589 O.3 1 LIG1 -0.3066 24 O 6.1411 0.4819 -1.0532 O.3 1 LIG1 -0.3066 25 C -4.2051 -3.1233 -0.6184 C.3 1 LIG1 -0.0344 26 C -2.1826 -4.2410 -1.6063 C.ar 1 LIG1 -0.0180 27 C -4.2295 2.0712 -1.9829 C.ar 1 LIG1 0.1234 28 C -2.1362 -5.6430 -1.4638 C.ar 1 LIG1 -0.0445 29 C -1.7782 -3.6513 -2.8225 C.ar 1 LIG1 -0.0445 30 F -5.1065 2.7294 -2.7772 F 1 LIG1 -0.2055 31 C -1.6742 -6.4556 -2.5212 C.ar 1 LIG1 0.0557 32 C -1.3132 -4.4511 -3.8874 C.ar 1 LIG1 0.0557 33 C -1.6350 -7.9688 -2.3670 C.3 1 LIG1 0.4174 34 C -1.2699 -5.8531 -3.7319 C.ar 1 LIG1 -0.0385 35 C -0.8857 -3.8094 -5.1990 C.3 1 LIG1 0.4174 36 F -1.4447 -8.3135 -1.0930 F 1 LIG1 -0.1659 37 F -2.7927 -8.4811 -2.7819 F 1 LIG1 -0.1659 38 F -0.6476 -8.4945 -3.0929 F 1 LIG1 -0.1659 39 F 0.0622 -4.5333 -5.7952 F 1 LIG1 -0.1659 40 F -1.9392 -3.7291 -6.0107 F 1 LIG1 -0.1659 41 F -0.4063 -2.5818 -4.9945 F 1 LIG1 -0.1659 42 H -0.2039 1.9903 -0.5837 H 1 LIG1 0.0507 43 H 0.4804 1.8641 1.0137 H 1 LIG1 0.0507 44 H -1.4794 0.4274 1.5718 H 1 LIG1 0.0563 45 H 1.8312 -0.8613 0.6560 H 1 LIG1 0.0449 46 H 0.8679 -0.3215 2.0115 H 1 LIG1 0.0449 47 H 1.1939 1.0777 -2.5663 H 1 LIG1 0.1717 48 H -2.9129 -1.4862 1.2692 H 1 LIG1 0.0929 49 H 0.3396 -2.7877 0.2745 H 1 LIG1 0.0573 50 H 0.8839 -2.7670 1.9399 H 1 LIG1 0.0573 51 H -3.4698 1.6270 1.3163 H 1 LIG1 0.0622 52 H -1.5738 -0.0649 -2.1761 H 1 LIG1 0.0622 53 H -2.5092 -3.9178 0.4621 H 1 LIG1 0.0644 54 H -5.0701 2.8328 -0.1446 H 1 LIG1 0.0646 55 H -3.1794 1.1451 -3.6285 H 1 LIG1 0.0646 56 H 5.3077 1.4480 1.2566 H 1 LIG1 0.2216 57 H 7.0327 0.4900 -1.3653 H 1 LIG1 0.2216 58 H -4.4204 -2.5750 -1.5361 H 1 LIG1 0.0258 59 H -4.7563 -4.0633 -0.6556 H 1 LIG1 0.0258 60 H -4.6075 -2.5456 0.2129 H 1 LIG1 0.0258 61 H -2.4607 -6.0969 -0.5388 H 1 LIG1 0.0627 62 H -1.8295 -2.5787 -2.9407 H 1 LIG1 0.0627 63 H -0.9303 -6.4715 -4.5496 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.7717 1.0032 -1.4075 C.3 1 LIG1 0.0596 2 N 1.0918 -0.0384 -0.6180 N.3 1 LIG1 -0.2818 3 C 2.6400 1.9279 -0.5717 C.ar 1 LIG1 0.1462 4 C 0.1484 -0.8215 -1.4334 C.3 1 LIG1 0.0875 5 C 2.0455 -0.9445 0.0305 C.3 1 LIG1 0.0236 6 N 3.9176 1.9255 -0.4343 N.ar 1 LIG1 -0.1431 7 N 2.0088 2.9075 0.1419 N.ar 1 LIG1 -0.2920 8 C -0.5048 -1.9760 -0.6309 C.3 1 LIG1 0.1793 9 C -0.9476 0.0344 -2.0647 C.ar 1 LIG1 -0.0253 10 C 1.3495 -2.0707 0.8053 C.3 1 LIG1 0.0635 11 N 4.1116 2.9650 0.4244 N.ar 1 LIG1 -0.1131 12 C 2.9636 3.5662 0.7844 C.ar 1 LIG1 0.3533 13 O -1.2984 -2.7051 -1.5133 O.3 1 LIG1 -0.3418 14 O 0.4971 -2.7784 -0.0840 O.3 1 LIG1 -0.3481 15 C -1.2158 -0.0732 -3.4462 C.ar 1 LIG1 -0.0542 16 C -1.7162 0.9182 -1.2745 C.ar 1 LIG1 -0.0542 17 P 5.6864 3.3853 0.9654 P.3 1 LIG1 0.4565 18 O 2.8177 4.5230 1.5436 O.2 1 LIG1 -0.2445 19 C -2.1910 -3.6413 -0.9194 C.3 1 LIG1 0.0839 20 C -2.2369 0.6992 -4.0331 C.ar 1 LIG1 -0.0261 21 C -2.7362 1.6910 -1.8623 C.ar 1 LIG1 -0.0261 22 O 6.7908 2.7875 0.1643 O.2 1 LIG1 -0.2325 23 O 5.6304 5.0055 1.0164 O.3 1 LIG1 -0.3066 24 O 5.6364 2.9748 2.5329 O.3 1 LIG1 -0.3066 25 C -3.4712 -2.9215 -0.4610 C.3 1 LIG1 -0.0344 26 C -2.5304 -4.7465 -1.9056 C.ar 1 LIG1 -0.0180 27 C -2.9966 1.5819 -3.2417 C.ar 1 LIG1 0.1234 28 C -2.7166 -6.0681 -1.4506 C.ar 1 LIG1 -0.0445 29 C -2.6948 -4.4522 -3.2756 C.ar 1 LIG1 -0.0445 30 F -3.9781 2.3240 -3.8064 F 1 LIG1 -0.2055 31 C -3.0494 -7.0975 -2.3569 C.ar 1 LIG1 0.0557 32 C -3.0270 -5.4715 -4.1928 C.ar 1 LIG1 0.0557 33 C -3.2595 -8.5206 -1.8610 C.3 1 LIG1 0.4174 34 C -3.2087 -6.7906 -3.7252 C.ar 1 LIG1 -0.0385 35 C -3.2128 -5.1490 -5.6681 C.3 1 LIG1 0.4174 36 F -2.5244 -8.7610 -0.7747 F 1 LIG1 -0.1659 37 F -4.5450 -8.6924 -1.5560 F 1 LIG1 -0.1659 38 F -2.9185 -9.4049 -2.7990 F 1 LIG1 -0.1659 39 F -2.8466 -6.1823 -6.4272 F 1 LIG1 -0.1659 40 F -4.4971 -4.8803 -5.8990 F 1 LIG1 -0.1659 41 F -2.4821 -4.0913 -6.0230 F 1 LIG1 -0.1659 42 H 2.3844 0.5469 -2.1864 H 1 LIG1 0.0507 43 H 1.0416 1.6266 -1.9234 H 1 LIG1 0.0507 44 H 0.7077 -1.2928 -2.2437 H 1 LIG1 0.0563 45 H 2.7032 -1.3845 -0.7208 H 1 LIG1 0.0449 46 H 2.6856 -0.3996 0.7242 H 1 LIG1 0.0449 47 H 1.0144 3.0761 0.1748 H 1 LIG1 0.1717 48 H -1.1175 -1.5753 0.1779 H 1 LIG1 0.0929 49 H 2.0876 -2.7597 1.2158 H 1 LIG1 0.0573 50 H 0.7775 -1.6734 1.6454 H 1 LIG1 0.0573 51 H -0.6423 -0.7523 -4.0601 H 1 LIG1 0.0622 52 H -1.5246 1.0041 -0.2149 H 1 LIG1 0.0622 53 H -1.7088 -4.1077 -0.0582 H 1 LIG1 0.0644 54 H -2.4390 0.6131 -5.0905 H 1 LIG1 0.0646 55 H -3.3205 2.3663 -1.2549 H 1 LIG1 0.0646 56 H 4.8997 5.3358 1.5181 H 1 LIG1 0.2216 57 H 6.4879 2.9575 2.9414 H 1 LIG1 0.2216 58 H -3.9676 -2.4322 -1.2997 H 1 LIG1 0.0258 59 H -4.1780 -3.6265 -0.0224 H 1 LIG1 0.0258 60 H -3.2685 -2.1605 0.2914 H 1 LIG1 0.0258 61 H -2.6075 -6.2917 -0.3994 H 1 LIG1 0.0627 62 H -2.5704 -3.4366 -3.6226 H 1 LIG1 0.0627 63 H -3.4789 -7.5714 -4.4208 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6711 1.1544 -0.0824 C.3 1 LIG1 0.0596 2 N 0.7934 -0.2871 -0.3615 N.3 1 LIG1 -0.2818 3 C 1.9505 1.9326 -0.3383 C.ar 1 LIG1 0.1462 4 C -0.5001 -0.9827 -0.2492 C.3 1 LIG1 0.0875 5 C 1.7771 -0.9334 0.5124 C.3 1 LIG1 0.0236 6 N 2.8044 2.3790 0.5119 N.ar 1 LIG1 -0.1431 7 N 2.2650 2.2138 -1.6378 N.ar 1 LIG1 -0.2920 8 C -0.3670 -2.5156 -0.4429 C.3 1 LIG1 0.1793 9 C -1.5474 -0.4424 -1.2206 C.ar 1 LIG1 -0.0253 10 C 1.8710 -2.4438 0.2672 C.3 1 LIG1 0.0635 11 N 3.7218 2.9788 -0.2983 N.ar 1 LIG1 -0.1131 12 C 3.4105 2.8812 -1.6031 C.ar 1 LIG1 0.3533 13 O -1.6158 -3.0855 -0.2013 O.3 1 LIG1 -0.3418 14 O 0.5831 -3.0133 0.4498 O.3 1 LIG1 -0.3481 15 C -2.8338 -0.1008 -0.7515 C.ar 1 LIG1 -0.0542 16 C -1.2478 -0.2974 -2.5939 C.ar 1 LIG1 -0.0542 17 P 5.1148 3.7510 0.3416 P.3 1 LIG1 0.4565 18 O 4.0422 3.3076 -2.5678 O.2 1 LIG1 -0.2445 19 C -1.7462 -4.4404 -0.6142 C.3 1 LIG1 0.0839 20 C -3.8075 0.3888 -1.6435 C.ar 1 LIG1 -0.0261 21 C -2.2205 0.1962 -3.4840 C.ar 1 LIG1 -0.0261 22 O 5.2886 5.1668 -0.0868 O.2 1 LIG1 -0.2325 23 O 4.9606 3.4974 1.9362 O.3 1 LIG1 -0.3066 24 O 6.2997 2.7221 -0.0647 O.3 1 LIG1 -0.3066 25 C -2.9628 -5.0216 0.1159 C.3 1 LIG1 -0.0344 26 C -1.8988 -4.5696 -2.1230 C.ar 1 LIG1 -0.0180 27 C -3.5005 0.5398 -3.0092 C.ar 1 LIG1 0.1234 28 C -1.1877 -5.5656 -2.8229 C.ar 1 LIG1 -0.0445 29 C -2.7670 -3.7077 -2.8255 C.ar 1 LIG1 -0.0445 30 F -4.4365 1.0117 -3.8660 F 1 LIG1 -0.2055 31 C -1.3316 -5.6994 -4.2202 C.ar 1 LIG1 0.0557 32 C -2.9223 -3.8325 -4.2228 C.ar 1 LIG1 0.0557 33 C -0.5479 -6.7640 -4.9734 C.3 1 LIG1 0.4174 34 C -2.1947 -4.8242 -4.9136 C.ar 1 LIG1 -0.0385 35 C -3.8532 -2.9088 -4.9938 C.3 1 LIG1 0.4174 36 F 0.6334 -6.2644 -5.3338 F 1 LIG1 -0.1659 37 F -0.3453 -7.8356 -4.2061 F 1 LIG1 -0.1659 38 F -1.2021 -7.1530 -6.0683 F 1 LIG1 -0.1659 39 F -3.1288 -2.0178 -5.6693 F 1 LIG1 -0.1659 40 F -4.5805 -3.6147 -5.8597 F 1 LIG1 -0.1659 41 F -4.6864 -2.2586 -4.1809 F 1 LIG1 -0.1659 42 H -0.1052 1.5985 -0.7051 H 1 LIG1 0.0507 43 H 0.3582 1.3134 0.9506 H 1 LIG1 0.0507 44 H -0.8791 -0.8359 0.7639 H 1 LIG1 0.0563 45 H 2.7673 -0.5027 0.3642 H 1 LIG1 0.0449 46 H 1.5131 -0.7581 1.5564 H 1 LIG1 0.0449 47 H 1.7325 1.9474 -2.4525 H 1 LIG1 0.1717 48 H -0.0475 -2.7414 -1.4626 H 1 LIG1 0.0929 49 H 2.2435 -2.6571 -0.7361 H 1 LIG1 0.0573 50 H 2.5659 -2.8995 0.9727 H 1 LIG1 0.0573 51 H -3.0792 -0.2162 0.2941 H 1 LIG1 0.0622 52 H -0.2695 -0.5631 -2.9669 H 1 LIG1 0.0622 53 H -0.8668 -5.0015 -0.2925 H 1 LIG1 0.0644 54 H -4.7909 0.6486 -1.2804 H 1 LIG1 0.0646 55 H -1.9866 0.3078 -4.5325 H 1 LIG1 0.0646 56 H 4.8766 2.5842 2.1618 H 1 LIG1 0.2216 57 H 7.1445 3.1382 -0.1399 H 1 LIG1 0.2216 58 H -3.1039 -6.0741 -0.1315 H 1 LIG1 0.0258 59 H -2.8382 -4.9491 1.1966 H 1 LIG1 0.0258 60 H -3.8771 -4.4895 -0.1487 H 1 LIG1 0.0258 61 H -0.5240 -6.2273 -2.2857 H 1 LIG1 0.0627 62 H -3.3113 -2.9474 -2.2842 H 1 LIG1 0.0627 63 H -2.3034 -4.9117 -5.9847 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE FOSAPREPITANT 63 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4583 1.3535 -0.1386 C.3 1 LIG1 0.0596 2 N -0.2968 0.9230 -1.3281 N.3 1 LIG1 -0.2818 3 C 1.9491 1.4999 -0.3897 C.ar 1 LIG1 0.1462 4 C -1.7071 0.6339 -1.0132 C.3 1 LIG1 0.0875 5 C -0.2297 1.9184 -2.4027 C.3 1 LIG1 0.0236 6 N 2.6372 2.5740 -0.5443 N.ar 1 LIG1 -0.1431 7 N 2.6886 0.3533 -0.4661 N.ar 1 LIG1 -0.2920 8 C -2.5498 0.2891 -2.2718 C.3 1 LIG1 0.1793 9 C -1.8906 -0.4625 0.0378 C.ar 1 LIG1 -0.0253 10 C -1.0586 1.5171 -3.6279 C.3 1 LIG1 0.0635 11 N 3.8923 2.0805 -0.7360 N.ar 1 LIG1 -0.1131 12 C 3.9370 0.7368 -0.6952 C.ar 1 LIG1 0.3533 13 O -2.1494 -0.9617 -2.7495 O.3 1 LIG1 -0.3418 14 O -2.4048 1.3016 -3.2221 O.3 1 LIG1 -0.3481 15 C -2.8713 -0.3100 1.0411 C.ar 1 LIG1 -0.0542 16 C -1.1139 -1.6439 0.0045 C.ar 1 LIG1 -0.0542 17 P 5.2226 3.1286 -1.0208 P.3 1 LIG1 0.4565 18 O 4.9187 0.0091 -0.8363 O.2 1 LIG1 -0.2445 19 C -3.0664 -1.6438 -3.5993 C.3 1 LIG1 0.0839 20 C -3.0688 -1.3204 2.0025 C.ar 1 LIG1 -0.0261 21 C -1.3111 -2.6534 0.9660 C.ar 1 LIG1 -0.0261 22 O 4.9643 4.5554 -0.6796 O.2 1 LIG1 -0.2325 23 O 6.4315 2.4046 -0.2176 O.3 1 LIG1 -0.3066 24 O 5.5842 2.8178 -2.5703 O.3 1 LIG1 -0.3066 25 C -2.7927 -1.2636 -5.0664 C.3 1 LIG1 -0.0344 26 C -3.0004 -3.1385 -3.3006 C.ar 1 LIG1 -0.0180 27 C -2.2886 -2.4917 1.9658 C.ar 1 LIG1 0.1234 28 C -2.5566 -4.0914 -4.2461 C.ar 1 LIG1 -0.0445 29 C -3.3941 -3.5761 -2.0187 C.ar 1 LIG1 -0.0445 30 F -2.4807 -3.4633 2.8889 F 1 LIG1 -0.2055 31 C -2.4998 -5.4616 -3.9133 C.ar 1 LIG1 0.0557 32 C -3.3514 -4.9436 -1.6749 C.ar 1 LIG1 0.0557 33 C -2.0225 -6.4729 -4.9453 C.3 1 LIG1 0.4174 34 C -2.9020 -5.8810 -2.6273 C.ar 1 LIG1 -0.0385 35 C -3.7672 -5.4143 -0.2891 C.3 1 LIG1 0.4174 36 F -3.0247 -6.7561 -5.7766 F 1 LIG1 -0.1659 37 F -1.0070 -5.9736 -5.6507 F 1 LIG1 -0.1659 38 F -1.6130 -7.6027 -4.3670 F 1 LIG1 -0.1659 39 F -4.4706 -4.4832 0.3563 F 1 LIG1 -0.1659 40 F -4.5162 -6.5130 -0.3845 F 1 LIG1 -0.1659 41 F -2.6774 -5.6983 0.4228 F 1 LIG1 -0.1659 42 H 0.0653 2.2998 0.2359 H 1 LIG1 0.0507 43 H 0.3377 0.6355 0.6720 H 1 LIG1 0.0507 44 H -2.1478 1.5449 -0.6042 H 1 LIG1 0.0563 45 H -0.5856 2.8816 -2.0339 H 1 LIG1 0.0449 46 H 0.8006 2.0698 -2.7244 H 1 LIG1 0.0449 47 H 2.3394 -0.5894 -0.3790 H 1 LIG1 0.1717 48 H -3.6029 0.2525 -1.9890 H 1 LIG1 0.0929 49 H -1.0365 2.3105 -4.3748 H 1 LIG1 0.0573 50 H -0.6479 0.6237 -4.1002 H 1 LIG1 0.0573 51 H -3.4792 0.5823 1.0757 H 1 LIG1 0.0622 52 H -0.3690 -1.7817 -0.7657 H 1 LIG1 0.0622 53 H -4.0915 -1.3522 -3.3650 H 1 LIG1 0.0644 54 H -3.8211 -1.1984 2.7677 H 1 LIG1 0.0646 55 H -0.7168 -3.5546 0.9333 H 1 LIG1 0.0646 56 H 6.5386 1.4941 -0.4506 H 1 LIG1 0.2216 57 H 6.1709 3.4527 -2.9511 H 1 LIG1 0.2216 58 H -3.4727 -1.7824 -5.7426 H 1 LIG1 0.0258 59 H -2.9356 -0.1967 -5.2327 H 1 LIG1 0.0258 60 H -1.7700 -1.5050 -5.3573 H 1 LIG1 0.0258 61 H -2.2489 -3.7892 -5.2354 H 1 LIG1 0.0627 62 H -3.7245 -2.8473 -1.2928 H 1 LIG1 0.0627 63 H -2.8671 -6.9277 -2.3635 H 1 LIG1 0.0629 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 4 1 6 2 5 1 7 3 6 ar 8 3 7 ar 9 4 8 1 10 4 9 1 11 4 44 1 12 5 10 1 13 5 45 1 14 5 46 1 15 6 11 ar 16 7 12 ar 17 7 47 1 18 8 13 1 19 8 14 1 20 8 48 1 21 9 15 ar 22 9 16 ar 23 10 14 1 24 10 49 1 25 10 50 1 26 11 12 ar 27 11 17 1 28 12 18 2 29 13 19 1 30 15 20 ar 31 15 51 1 32 16 21 ar 33 16 52 1 34 17 22 2 35 17 23 1 36 17 24 1 37 19 25 1 38 19 26 1 39 19 53 1 40 20 27 ar 41 20 54 1 42 21 27 ar 43 21 55 1 44 23 56 1 45 24 57 1 46 25 58 1 47 25 59 1 48 25 60 1 49 26 28 ar 50 26 29 ar 51 27 30 1 52 28 31 ar 53 28 61 1 54 29 32 ar 55 29 62 1 56 31 33 1 57 31 34 ar 58 32 34 ar 59 32 35 1 60 33 36 1 61 33 37 1 62 33 38 1 63 34 63 1 64 35 39 1 65 35 40 1 66 35 41 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8483 0.0464 -0.7135 O.2 1 LIG1 -0.2637 2 C -0.6364 1.2201 -0.4085 C.ar 1 LIG1 0.2973 3 C 0.7247 1.7854 -0.4220 C.ar 1 LIG1 0.1330 4 N -1.6859 2.0719 -0.0342 N.ar 1 LIG1 -0.1759 5 C 0.9277 3.0803 -0.0812 C.ar 1 LIG1 0.1255 6 N 1.7661 0.9564 -0.8051 N.pl3 1 LIG1 -0.3301 7 C -1.4307 3.3059 0.2797 C.ar 1 LIG1 0.1951 8 N 2.2203 3.5827 -0.0964 N.pl3 1 LIG1 -0.3270 9 N -0.1583 3.8625 0.2744 N.ar 1 LIG1 -0.3147 10 C 3.1235 1.4320 -1.0452 C.3 1 LIG1 0.0646 11 N -2.4330 4.1759 0.6517 N.pl3 1 LIG1 -0.3289 12 C 3.4106 2.7616 -0.2916 C.3 1 LIG1 0.0313 13 C 3.4229 1.4745 -2.5688 C.3 1 LIG1 0.1004 14 C 4.9253 1.6150 -2.9229 C.3 1 LIG1 0.0801 15 O 2.7185 2.5600 -3.1457 O.3 1 LIG1 -0.3874 16 C 5.1906 1.5909 -4.4373 C.3 1 LIG1 -0.0364 17 O 5.6506 0.5387 -2.3630 O.3 1 LIG1 -0.3894 18 H 3.7670 0.6692 -0.6066 H 1 LIG1 0.0539 19 H 1.5408 0.0137 -1.0905 H 1 LIG1 0.1467 20 H 2.3769 4.5414 0.1792 H 1 LIG1 0.1475 21 H 0.0157 4.8245 0.5229 H 1 LIG1 0.1698 22 H -2.2843 5.1417 0.9035 H 1 LIG1 0.1451 23 H -3.4035 3.9009 0.6975 H 1 LIG1 0.1451 24 H 4.1889 3.3479 -0.7781 H 1 LIG1 0.0481 25 H 3.7875 2.5248 0.7038 H 1 LIG1 0.0481 26 H 3.0515 0.5571 -3.0286 H 1 LIG1 0.0638 27 H 5.3282 2.5406 -2.5118 H 1 LIG1 0.0617 28 H 2.8965 3.3374 -2.6389 H 1 LIG1 0.2100 29 H 6.2573 1.6629 -4.6524 H 1 LIG1 0.0255 30 H 4.8209 0.6705 -4.8909 H 1 LIG1 0.0255 31 H 4.7034 2.4264 -4.9404 H 1 LIG1 0.0255 32 H 6.5643 0.6446 -2.5808 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4225 5.0073 -0.7618 O.2 1 LIG1 -0.2637 2 C -0.3789 3.8138 -0.4636 C.ar 1 LIG1 0.2973 3 C 0.8994 3.0835 -0.3959 C.ar 1 LIG1 0.1330 4 N -1.5487 3.0953 -0.1756 N.ar 1 LIG1 -0.1759 5 C 0.9157 1.7690 -0.0672 C.ar 1 LIG1 0.1255 6 N 2.0629 3.7743 -0.7024 N.pl3 1 LIG1 -0.3301 7 C -1.4706 1.8354 0.1306 C.ar 1 LIG1 0.1951 8 N 2.1383 1.1170 -0.0066 N.pl3 1 LIG1 -0.3270 9 N -0.2799 1.1235 0.1986 N.ar 1 LIG1 -0.3147 10 C 3.3398 3.1032 -0.9347 C.3 1 LIG1 0.0646 11 N -2.5962 1.0939 0.4186 N.pl3 1 LIG1 -0.3289 12 C 3.4072 1.8344 -0.0415 C.3 1 LIG1 0.0313 13 C 3.5249 2.8681 -2.4639 C.3 1 LIG1 0.1004 14 C 4.7856 2.0644 -2.8903 C.3 1 LIG1 0.0801 15 O 3.6304 4.1613 -3.0377 O.3 1 LIG1 -0.3874 16 C 5.1033 2.1524 -4.3951 C.3 1 LIG1 -0.0364 17 O 4.5962 0.6878 -2.6319 O.3 1 LIG1 -0.3894 18 H 4.1331 3.7716 -0.5966 H 1 LIG1 0.0539 19 H 1.9690 4.7197 -1.0471 H 1 LIG1 0.1467 20 H 2.1737 0.1354 0.2269 H 1 LIG1 0.1475 21 H -0.2427 0.1444 0.4385 H 1 LIG1 0.1698 22 H -2.5860 0.1144 0.6608 H 1 LIG1 0.1451 23 H -3.5259 1.4877 0.4056 H 1 LIG1 0.1451 24 H 3.6028 2.1502 0.9838 H 1 LIG1 0.0481 25 H 4.2289 1.1695 -0.2951 H 1 LIG1 0.0481 26 H 2.6371 2.3876 -2.8788 H 1 LIG1 0.0638 27 H 5.6522 2.4089 -2.3246 H 1 LIG1 0.0617 28 H 4.3989 4.5856 -2.6884 H 1 LIG1 0.2100 29 H 5.9529 1.5207 -4.6569 H 1 LIG1 0.0255 30 H 4.2531 1.8330 -4.9991 H 1 LIG1 0.0255 31 H 5.3611 3.1681 -4.6959 H 1 LIG1 0.0255 32 H 5.3747 0.2214 -2.8957 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7834 0.0602 -0.6025 O.2 1 LIG1 -0.2637 2 C -0.5885 1.2523 -0.3656 C.ar 1 LIG1 0.2973 3 C 0.7718 1.8185 -0.3316 C.ar 1 LIG1 0.1330 4 N -1.6577 2.1262 -0.1192 N.ar 1 LIG1 -0.1759 5 C 0.9546 3.1357 -0.0725 C.ar 1 LIG1 0.1255 6 N 1.8377 0.9711 -0.5934 N.pl3 1 LIG1 -0.3301 7 C -1.4207 3.3802 0.1219 C.ar 1 LIG1 0.1951 8 N 2.2489 3.6330 -0.0425 N.pl3 1 LIG1 -0.3270 9 N -0.1496 3.9391 0.1562 N.ar 1 LIG1 -0.3147 10 C 3.1958 1.4515 -0.8314 C.3 1 LIG1 0.0646 11 N -2.4430 4.2712 0.3681 N.pl3 1 LIG1 -0.3289 12 C 3.4249 2.7703 -0.0424 C.3 1 LIG1 0.0313 13 C 3.4411 1.5716 -2.3602 C.3 1 LIG1 0.1004 14 C 4.7889 2.2145 -2.7814 C.3 1 LIG1 0.0801 15 O 3.3639 0.2744 -2.9274 O.3 1 LIG1 -0.3874 16 C 5.0298 2.2176 -4.3001 C.3 1 LIG1 -0.0364 17 O 5.8763 1.5785 -2.1386 O.3 1 LIG1 -0.3894 18 H 3.8852 0.7055 -0.4335 H 1 LIG1 0.0539 19 H 1.6310 0.0222 -0.8733 H 1 LIG1 0.1467 20 H 2.4012 4.6083 0.1699 H 1 LIG1 0.1475 21 H 0.0107 4.9166 0.3470 H 1 LIG1 0.1698 22 H -2.3090 5.2527 0.5606 H 1 LIG1 0.1451 23 H -3.4148 3.9971 0.3736 H 1 LIG1 0.1451 24 H 4.3023 3.3199 -0.3770 H 1 LIG1 0.0481 25 H 3.6177 2.5176 1.0007 H 1 LIG1 0.0481 26 H 2.6378 2.1660 -2.7985 H 1 LIG1 0.0638 27 H 4.7933 3.2566 -2.4638 H 1 LIG1 0.0617 28 H 3.5058 0.3464 -3.8586 H 1 LIG1 0.2100 29 H 5.1361 1.2082 -4.6987 H 1 LIG1 0.0255 30 H 4.2050 2.6997 -4.8255 H 1 LIG1 0.0255 31 H 5.9399 2.7639 -4.5498 H 1 LIG1 0.0255 32 H 6.6752 2.0149 -2.3924 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6958 4.7540 -1.2244 O.2 1 LIG1 -0.2637 2 C -0.5670 3.6693 -0.6567 C.ar 1 LIG1 0.2973 3 C 0.7469 3.0108 -0.5455 C.ar 1 LIG1 0.1330 4 N -1.6693 3.0108 -0.0927 N.ar 1 LIG1 -0.1759 5 C 0.8592 1.8176 0.0836 C.ar 1 LIG1 0.1255 6 N 1.8392 3.6459 -1.1117 N.pl3 1 LIG1 -0.3301 7 C -1.5010 1.8655 0.4961 C.ar 1 LIG1 0.1951 8 N 2.1098 1.2279 0.1802 N.pl3 1 LIG1 -0.3270 9 N -0.2744 1.2244 0.6132 N.ar 1 LIG1 -0.3147 10 C 3.1553 3.0310 -1.2421 C.3 1 LIG1 0.0646 11 N -2.5573 1.1852 1.0626 N.pl3 1 LIG1 -0.3289 12 C 3.3561 1.8732 -0.2207 C.3 1 LIG1 0.0313 13 C 3.4243 2.6497 -2.7226 C.3 1 LIG1 0.1004 14 C 4.9155 2.7085 -3.1415 C.3 1 LIG1 0.0801 15 O 2.8736 1.3803 -3.0247 O.3 1 LIG1 -0.3874 16 C 5.1464 2.3957 -4.6283 C.3 1 LIG1 -0.0364 17 O 5.7195 1.8475 -2.3598 O.3 1 LIG1 -0.3894 18 H 3.8623 3.8200 -0.9834 H 1 LIG1 0.0539 19 H 1.6850 4.5317 -1.5730 H 1 LIG1 0.1467 20 H 2.1986 0.3327 0.6387 H 1 LIG1 0.1475 21 H -0.1668 0.3353 1.0775 H 1 LIG1 0.1698 22 H -2.4760 0.2945 1.5300 H 1 LIG1 0.1451 23 H -3.5031 1.5387 1.0489 H 1 LIG1 0.1451 24 H 3.8010 2.2798 0.6878 H 1 LIG1 0.0481 25 H 4.0517 1.1201 -0.5885 H 1 LIG1 0.0481 26 H 2.9029 3.3692 -3.3561 H 1 LIG1 0.0638 27 H 5.2761 3.7213 -2.9581 H 1 LIG1 0.0617 28 H 1.9772 1.3703 -2.7245 H 1 LIG1 0.2100 29 H 6.1945 2.5254 -4.8995 H 1 LIG1 0.0255 30 H 4.8670 1.3700 -4.8714 H 1 LIG1 0.0255 31 H 4.5589 3.0593 -5.2632 H 1 LIG1 0.0255 32 H 6.6175 1.9370 -2.6399 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0338 0.2484 -0.9746 O.2 1 LIG1 -0.2637 2 C -0.7419 1.3630 -0.5408 C.ar 1 LIG1 0.2973 3 C 0.6573 1.8217 -0.4772 C.ar 1 LIG1 0.1330 4 N -1.7327 2.2463 -0.0879 N.ar 1 LIG1 -0.1759 5 C 0.9489 3.0524 0.0055 C.ar 1 LIG1 0.1255 6 N 1.6413 0.9623 -0.9357 N.pl3 1 LIG1 -0.3301 7 C -1.3928 3.4164 0.3616 C.ar 1 LIG1 0.1951 8 N 2.2750 3.4527 0.0609 N.pl3 1 LIG1 -0.3270 9 N -0.0827 3.8720 0.4318 N.ar 1 LIG1 -0.3147 10 C 3.0328 1.3568 -1.1214 C.3 1 LIG1 0.0646 11 N -2.3348 4.3148 0.8146 N.pl3 1 LIG1 -0.3289 12 C 3.4076 2.5821 -0.2370 C.3 1 LIG1 0.0313 13 C 3.3538 1.5082 -2.6341 C.3 1 LIG1 0.1004 14 C 4.8255 1.2034 -3.0091 C.3 1 LIG1 0.0801 15 O 3.0004 2.7940 -3.1102 O.3 1 LIG1 -0.3874 16 C 5.0793 1.1998 -4.5248 C.3 1 LIG1 -0.0364 17 O 5.7144 2.1188 -2.4002 O.3 1 LIG1 -0.3894 18 H 3.6134 0.5079 -0.7590 H 1 LIG1 0.0539 19 H 1.3497 0.0730 -1.3165 H 1 LIG1 0.1467 20 H 2.4972 4.3713 0.4160 H 1 LIG1 0.1475 21 H 0.1580 4.7858 0.7846 H 1 LIG1 0.1698 22 H -2.1197 5.2338 1.1715 H 1 LIG1 0.1451 23 H -3.3238 4.1112 0.8188 H 1 LIG1 0.1451 24 H 4.2140 3.1714 -0.6699 H 1 LIG1 0.0481 25 H 3.7786 2.2203 0.7223 H 1 LIG1 0.0481 26 H 2.7398 0.7912 -3.1816 H 1 LIG1 0.0638 27 H 5.0776 0.2126 -2.6294 H 1 LIG1 0.0617 28 H 3.5840 3.4222 -2.7125 H 1 LIG1 0.2100 29 H 6.1080 0.9178 -4.7507 H 1 LIG1 0.0255 30 H 4.4262 0.4869 -5.0287 H 1 LIG1 0.0255 31 H 4.9014 2.1813 -4.9656 H 1 LIG1 0.0255 32 H 6.5994 1.8725 -2.6231 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.4464 1.3879 -1.9018 O.2 1 LIG1 -0.2637 2 C -0.9593 2.1002 -1.0239 C.ar 1 LIG1 0.2973 3 C 0.4915 2.3492 -0.9509 C.ar 1 LIG1 0.1330 4 N -1.7682 2.7085 -0.0526 N.ar 1 LIG1 -0.1759 5 C 0.9985 3.1363 0.0272 C.ar 1 LIG1 0.1255 6 N 1.3013 1.7734 -1.9167 N.pl3 1 LIG1 -0.3301 7 C -1.2251 3.4574 0.8591 C.ar 1 LIG1 0.1951 8 N 2.3696 3.3349 0.0736 N.pl3 1 LIG1 -0.3270 9 N 0.1381 3.7083 0.9490 N.ar 1 LIG1 -0.3147 10 C 2.7273 2.0542 -2.0539 C.3 1 LIG1 0.0646 11 N -1.9844 4.0738 1.8303 N.pl3 1 LIG1 -0.3289 12 C 3.3109 2.5292 -0.6956 C.3 1 LIG1 0.0313 13 C 3.4697 0.8287 -2.6512 C.3 1 LIG1 0.1004 14 C 4.9992 0.9777 -2.8698 C.3 1 LIG1 0.0801 15 O 2.9047 0.5494 -3.9201 O.3 1 LIG1 -0.3874 16 C 5.4237 2.2464 -3.6294 C.3 1 LIG1 -0.0364 17 O 5.6904 0.9292 -1.6386 O.3 1 LIG1 -0.3894 18 H 2.7936 2.8903 -2.7512 H 1 LIG1 0.0539 19 H 0.8729 1.1912 -2.6235 H 1 LIG1 0.1467 20 H 2.7613 3.9110 0.8044 H 1 LIG1 0.1475 21 H 0.5386 4.2921 1.6675 H 1 LIG1 0.1698 22 H -1.6085 4.6635 2.5579 H 1 LIG1 0.1451 23 H -2.9880 3.9753 1.8811 H 1 LIG1 0.1451 24 H 4.2337 3.0901 -0.8420 H 1 LIG1 0.0481 25 H 3.5594 1.6630 -0.0815 H 1 LIG1 0.0481 26 H 3.2896 -0.0432 -2.0203 H 1 LIG1 0.0638 27 H 5.3463 0.1115 -3.4356 H 1 LIG1 0.0617 28 H 3.0398 1.2976 -4.4813 H 1 LIG1 0.2100 29 H 5.1840 3.1532 -3.0741 H 1 LIG1 0.0255 30 H 6.4990 2.2502 -3.8103 H 1 LIG1 0.0255 31 H 4.9324 2.3108 -4.6004 H 1 LIG1 0.0255 32 H 6.6190 0.9120 -1.8147 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0532 0.3295 -0.8889 O.2 1 LIG1 -0.2637 2 C -0.7017 1.4429 -0.4992 C.ar 1 LIG1 0.2973 3 C 0.7222 1.8076 -0.3933 C.ar 1 LIG1 0.1330 4 N -1.6456 2.4163 -0.1399 N.ar 1 LIG1 -0.1759 5 C 1.0785 3.0430 0.0350 C.ar 1 LIG1 0.1255 6 N 1.6679 0.8641 -0.7677 N.pl3 1 LIG1 -0.3301 7 C -1.2439 3.5845 0.2614 C.ar 1 LIG1 0.1951 8 N 2.4284 3.3478 0.1279 N.pl3 1 LIG1 -0.3270 9 N 0.0907 3.9546 0.3666 N.ar 1 LIG1 -0.3147 10 C 3.0768 1.1955 -0.9668 C.3 1 LIG1 0.0646 11 N -2.1392 4.5685 0.6220 N.pl3 1 LIG1 -0.3289 12 C 3.4677 2.3308 0.0181 C.3 1 LIG1 0.0313 13 C 3.3248 1.4920 -2.4756 C.3 1 LIG1 0.1004 14 C 4.7519 1.9778 -2.8545 C.3 1 LIG1 0.0801 15 O 3.1032 0.2612 -3.1439 O.3 1 LIG1 -0.3874 16 C 5.0579 1.9097 -4.3629 C.3 1 LIG1 -0.0364 17 O 4.9085 3.3385 -2.5054 O.3 1 LIG1 -0.3894 18 H 3.6670 0.3194 -0.6938 H 1 LIG1 0.0539 19 H 1.3378 0.0002 -1.1750 H 1 LIG1 0.1467 20 H 2.7165 4.2647 0.4371 H 1 LIG1 0.1475 21 H 0.3802 4.8683 0.6810 H 1 LIG1 0.1698 22 H -1.8757 5.4894 0.9393 H 1 LIG1 0.1451 23 H -3.1393 4.4322 0.5927 H 1 LIG1 0.1451 24 H 4.4345 2.7777 -0.1995 H 1 LIG1 0.0481 25 H 3.5715 1.8971 1.0133 H 1 LIG1 0.0481 26 H 2.5907 2.2122 -2.8414 H 1 LIG1 0.0638 27 H 5.4964 1.3904 -2.3155 H 1 LIG1 0.0617 28 H 3.1532 0.4142 -4.0751 H 1 LIG1 0.2100 29 H 6.0400 2.3293 -4.5844 H 1 LIG1 0.0255 30 H 5.0663 0.8829 -4.7290 H 1 LIG1 0.0255 31 H 4.3213 2.4664 -4.9437 H 1 LIG1 0.0255 32 H 5.7879 3.6068 -2.7245 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE SAPROPTERIN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0300 5.2933 -0.4384 O.2 1 LIG1 -0.2637 2 C -0.2020 4.0893 -0.2485 C.ar 1 LIG1 0.2973 3 C 0.9099 3.1275 -0.3539 C.ar 1 LIG1 0.1330 4 N -1.4682 3.5800 0.0741 N.ar 1 LIG1 -0.1759 5 C 0.6916 1.8086 -0.1410 C.ar 1 LIG1 0.1255 6 N 2.1611 3.6187 -0.6858 N.pl3 1 LIG1 -0.3301 7 C -1.6179 2.3041 0.2645 C.ar 1 LIG1 0.1951 8 N 1.7584 0.9290 -0.2389 N.pl3 1 LIG1 -0.3270 9 N -0.5872 1.3779 0.1701 N.ar 1 LIG1 -0.3147 10 C 3.3103 2.7734 -0.9887 C.3 1 LIG1 0.0646 11 N -2.8448 1.7628 0.5826 N.pl3 1 LIG1 -0.3289 12 C 3.1490 1.3361 -0.4150 C.3 1 LIG1 0.0313 13 C 3.6316 2.8273 -2.5063 C.3 1 LIG1 0.1004 14 C 5.0426 2.3093 -2.8814 C.3 1 LIG1 0.0801 15 O 2.6668 2.0549 -3.1966 O.3 1 LIG1 -0.3874 16 C 5.3418 2.4123 -4.3862 C.3 1 LIG1 -0.0364 17 O 6.0246 3.0777 -2.2153 O.3 1 LIG1 -0.3894 18 H 4.1422 3.2387 -0.4601 H 1 LIG1 0.0539 19 H 2.2571 4.6138 -0.8342 H 1 LIG1 0.1467 20 H 1.5976 -0.0568 -0.0914 H 1 LIG1 0.1475 21 H -0.7265 0.3908 0.3243 H 1 LIG1 0.1698 22 H -3.0100 0.7797 0.7396 H 1 LIG1 0.1451 23 H -3.6783 2.3239 0.6827 H 1 LIG1 0.1451 24 H 3.6091 1.2993 0.5728 H 1 LIG1 0.0481 25 H 3.6722 0.5973 -1.0209 H 1 LIG1 0.0481 26 H 3.5434 3.8590 -2.8512 H 1 LIG1 0.0638 27 H 5.1594 1.2712 -2.5699 H 1 LIG1 0.0617 28 H 1.8098 2.3400 -2.9164 H 1 LIG1 0.2100 29 H 6.3514 2.0679 -4.6123 H 1 LIG1 0.0255 30 H 4.6544 1.8007 -4.9712 H 1 LIG1 0.0255 31 H 5.2534 3.4402 -4.7398 H 1 LIG1 0.0255 32 H 6.8772 2.7375 -2.4407 H 1 LIG1 0.2099 @BOND 1 1 2 2 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 1 6 4 7 ar 7 5 8 1 8 5 9 ar 9 6 10 1 10 6 19 1 11 7 9 ar 12 7 11 1 13 8 12 1 14 8 20 1 15 9 21 1 16 10 12 1 17 10 13 1 18 10 18 1 19 11 22 1 20 11 23 1 21 12 24 1 22 12 25 1 23 13 14 1 24 13 15 1 25 13 26 1 26 14 16 1 27 14 17 1 28 14 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @MOLECULE TUBOCURARINE 86 92 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3189 1.6988 0.1003 C.ar 1 LIG1 0.0499 2 C 0.5079 0.3013 0.0161 C.ar 1 LIG1 0.1820 3 C 1.5592 2.6124 0.0701 C.3 1 LIG1 0.0143 4 N 1.4010 3.6722 -1.0001 N.4 1 LIG1 0.2450 5 C 6.0627 -1.6603 4.3453 C.ar 1 LIG1 -0.0231 6 C -0.6688 -0.4890 0.0607 C.ar 1 LIG1 0.2021 7 C -0.9503 2.3047 0.1913 C.ar 1 LIG1 -0.0266 8 C 5.7686 -3.1440 4.0755 C.3 1 LIG1 0.0397 9 O 6.4996 1.3727 2.3482 O.3 1 LIG1 -0.4487 10 C 6.3725 0.5573 3.4512 C.ar 1 LIG1 0.1703 11 N 6.4002 -4.0161 5.0735 N.3 1 LIG1 -0.2978 12 O 1.7510 -0.2541 -0.1609 O.3 1 LIG1 -0.4517 13 C 6.1171 -0.8137 3.2177 C.ar 1 LIG1 -0.0107 14 C 6.2682 -1.2024 5.6683 C.ar 1 LIG1 -0.0378 15 C 5.6438 2.4385 2.2081 C.ar 1 LIG1 0.1700 16 C -1.9583 0.0784 0.1900 C.ar 1 LIG1 0.1653 17 C -2.0915 1.4873 0.2469 C.ar 1 LIG1 -0.0123 18 C 6.5647 1.0605 4.7654 C.ar 1 LIG1 0.1624 19 C 6.5073 0.1677 5.8631 C.ar 1 LIG1 -0.0128 20 C 1.9165 3.1031 1.5140 C.3 1 LIG1 0.0202 21 C 0.0375 4.3177 -0.9787 C.3 1 LIG1 -0.0259 22 C 6.1425 3.7550 2.3178 C.ar 1 LIG1 0.1591 23 C 4.2492 -3.4448 3.8696 C.3 1 LIG1 -0.0079 24 C 4.2763 2.2352 1.9228 C.ar 1 LIG1 -0.0123 25 C -0.9051 3.8177 0.1344 C.3 1 LIG1 0.0135 26 C 5.9231 -3.6823 6.4066 C.3 1 LIG1 0.0032 27 C 3.3972 3.3345 1.7971 C.ar 1 LIG1 -0.0380 28 C 6.3949 -2.2663 6.7569 C.3 1 LIG1 -0.0144 29 C 2.3047 -1.0146 0.8394 C.ar 1 LIG1 0.1286 30 C 5.2663 4.8517 2.2267 C.ar 1 LIG1 -0.0162 31 O -0.5664 -1.8476 -0.0362 O.3 1 LIG1 -0.5009 32 C 3.5654 -2.5941 2.8159 C.ar 1 LIG1 -0.0453 33 C 3.8955 4.6408 1.9930 C.ar 1 LIG1 -0.0547 34 O -3.0271 -0.7940 0.2319 O.3 1 LIG1 -0.4913 35 C 2.4385 4.7330 -0.9092 C.3 1 LIG1 -0.0409 36 C 1.5903 3.0156 -2.3283 C.3 1 LIG1 -0.0409 37 O 6.8432 2.4032 4.9103 O.3 1 LIG1 -0.4914 38 O 7.4727 3.9734 2.5311 O.3 1 LIG1 -0.5033 39 C 2.0602 -0.7690 2.2105 C.ar 1 LIG1 -0.0191 40 C 3.1767 -2.0564 0.4681 C.ar 1 LIG1 -0.0191 41 C 2.6900 -1.5547 3.1936 C.ar 1 LIG1 -0.0550 42 C 3.8000 -2.8482 1.4496 C.ar 1 LIG1 -0.0550 43 C 6.2443 -5.4409 4.8058 C.3 1 LIG1 -0.0122 44 C -4.3330 -0.2524 0.3673 C.3 1 LIG1 0.0790 45 C 7.0010 2.9334 6.2180 C.3 1 LIG1 0.0790 46 H 2.4128 2.0050 -0.2296 H 1 LIG1 0.0909 47 H 6.2674 -3.3785 3.1338 H 1 LIG1 0.0515 48 H 5.9852 -1.1888 2.2137 H 1 LIG1 0.0659 49 H -3.0581 1.9630 0.3127 H 1 LIG1 0.0658 50 H 6.6934 0.5028 6.8718 H 1 LIG1 0.0658 51 H 1.3609 3.9956 1.7928 H 1 LIG1 0.0372 52 H 1.6055 2.3423 2.2302 H 1 LIG1 0.0372 53 H 0.1106 5.4041 -0.9059 H 1 LIG1 0.0818 54 H -0.4716 4.1447 -1.9288 H 1 LIG1 0.0818 55 H 4.0938 -4.4830 3.5781 H 1 LIG1 0.0332 56 H 3.6941 -3.3071 4.7959 H 1 LIG1 0.0332 57 H 3.9051 1.2287 1.8086 H 1 LIG1 0.0658 58 H -1.9120 4.1877 -0.0622 H 1 LIG1 0.0365 59 H -0.6408 4.2203 1.1098 H 1 LIG1 0.0365 60 H 4.8403 -3.7638 6.4791 H 1 LIG1 0.0430 61 H 6.3290 -4.3823 7.1381 H 1 LIG1 0.0430 62 H 7.4500 -2.3093 7.0296 H 1 LIG1 0.0326 63 H 5.8689 -1.9205 7.6471 H 1 LIG1 0.0326 64 H 5.6442 5.8570 2.3434 H 1 LIG1 0.0655 65 H -1.4115 -2.2697 0.0055 H 1 LIG1 0.2924 66 H 3.2349 5.4937 1.9513 H 1 LIG1 0.0621 67 H 3.4424 4.3091 -0.8576 H 1 LIG1 0.0778 68 H 2.4086 5.3893 -1.7806 H 1 LIG1 0.0778 69 H 2.2782 5.3720 -0.0432 H 1 LIG1 0.0778 70 H 2.5824 2.5697 -2.4182 H 1 LIG1 0.0778 71 H 0.8590 2.2240 -2.4982 H 1 LIG1 0.0778 72 H 1.4855 3.7304 -3.1464 H 1 LIG1 0.0778 73 H 7.9517 3.1677 2.6551 H 1 LIG1 0.2923 74 H 1.3991 0.0259 2.5201 H 1 LIG1 0.0654 75 H 3.3702 -2.2480 -0.5771 H 1 LIG1 0.0654 76 H 2.5033 -1.3515 4.2380 H 1 LIG1 0.0621 77 H 4.4668 -3.6441 1.1517 H 1 LIG1 0.0621 78 H 6.5476 -5.6770 3.7853 H 1 LIG1 0.0391 79 H 6.8776 -6.0178 5.4804 H 1 LIG1 0.0391 80 H 5.2175 -5.7766 4.9519 H 1 LIG1 0.0391 81 H -5.0576 -1.0659 0.4007 H 1 LIG1 0.0660 82 H -4.4352 0.3176 1.2918 H 1 LIG1 0.0660 83 H -4.5910 0.3833 -0.4808 H 1 LIG1 0.0660 84 H 7.1722 4.0076 6.1492 H 1 LIG1 0.0660 85 H 6.1058 2.7810 6.8224 H 1 LIG1 0.0660 86 H 7.8615 2.4951 6.7250 H 1 LIG1 0.0660 @BOND 1 1 2 ar 2 1 3 1 3 1 7 ar 4 2 6 ar 5 2 12 1 6 3 4 1 7 3 20 1 8 3 46 1 9 4 35 1 10 4 36 1 11 4 21 1 12 5 13 ar 13 5 8 1 14 5 14 ar 15 6 31 1 16 6 16 ar 17 7 17 ar 18 7 25 1 19 8 23 1 20 8 11 1 21 8 47 1 22 9 15 1 23 9 10 1 24 10 13 ar 25 10 18 ar 26 11 26 1 27 11 43 1 28 12 29 1 29 13 48 1 30 14 19 ar 31 14 28 1 32 15 24 ar 33 15 22 ar 34 16 17 ar 35 16 34 1 36 17 49 1 37 18 19 ar 38 18 37 1 39 19 50 1 40 20 27 1 41 20 51 1 42 20 52 1 43 21 25 1 44 21 53 1 45 21 54 1 46 22 30 ar 47 22 38 1 48 23 32 1 49 23 55 1 50 23 56 1 51 24 27 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 33 ar 59 28 62 1 60 28 63 1 61 29 39 ar 62 29 40 ar 63 30 33 ar 64 30 64 1 65 31 65 1 66 32 41 ar 67 32 42 ar 68 33 66 1 69 34 44 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 76 37 45 1 77 38 73 1 78 39 41 ar 79 39 74 1 80 40 42 ar 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 45 86 1 @MOLECULE TUBOCURARINE 86 92 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0184 1.7601 0.0306 C.ar 1 LIG1 0.0499 2 C 0.1025 0.3373 0.0662 C.ar 1 LIG1 0.1820 3 C 1.2650 2.6879 0.0778 C.3 1 LIG1 0.0143 4 N 1.3683 3.4720 -1.2100 N.4 1 LIG1 0.2450 5 C 6.2217 -1.4279 4.4267 C.ar 1 LIG1 -0.0231 6 C -1.1356 -0.3512 0.1404 C.ar 1 LIG1 0.2021 7 C -1.2132 2.4439 -0.0732 C.ar 1 LIG1 -0.0266 8 C 5.7853 -2.8469 4.0285 C.3 1 LIG1 0.0397 9 O 6.9208 1.7809 2.7733 O.3 1 LIG1 -0.4487 10 C 6.7470 0.8266 3.7498 C.ar 1 LIG1 0.1703 11 N 6.4635 -3.8523 4.8571 N.3 1 LIG1 -0.2978 12 O 1.2656 -0.3763 -0.1220 O.3 1 LIG1 -0.4517 13 C 6.2870 -0.4676 3.3938 C.ar 1 LIG1 -0.0107 14 C 6.5743 -1.1450 5.7702 C.ar 1 LIG1 -0.0378 15 C 5.8363 2.5559 2.4458 C.ar 1 LIG1 0.1700 16 C -2.3831 0.3134 0.1456 C.ar 1 LIG1 0.1653 17 C -2.4135 1.7203 0.0044 C.ar 1 LIG1 -0.0123 18 C 7.0988 1.1486 5.0821 C.ar 1 LIG1 0.1624 19 C 6.9974 0.1566 6.0853 C.ar 1 LIG1 -0.0128 20 C 2.5513 2.0022 0.6173 C.3 1 LIG1 0.0202 21 C 0.0213 4.0603 -1.5628 C.3 1 LIG1 -0.0259 22 C 5.7318 3.8944 2.8842 C.ar 1 LIG1 0.1591 23 C 4.2315 -3.0353 4.0028 C.3 1 LIG1 -0.0079 24 C 4.8134 2.0152 1.6459 C.ar 1 LIG1 -0.0123 25 C -1.0551 3.9072 -0.4583 C.3 1 LIG1 0.0135 26 C 6.1059 -3.6734 6.2549 C.3 1 LIG1 0.0032 27 C 3.6547 2.7572 1.3411 C.ar 1 LIG1 -0.0380 28 C 6.6592 -2.3270 6.7356 C.3 1 LIG1 -0.0144 29 C 1.9017 -1.0430 0.9051 C.ar 1 LIG1 0.1286 30 C 4.5789 4.6460 2.5833 C.ar 1 LIG1 -0.0162 31 O -1.1353 -1.7168 0.1782 O.3 1 LIG1 -0.5009 32 C 3.4574 -2.2865 2.9281 C.ar 1 LIG1 -0.0453 33 C 3.5280 4.0716 1.8425 C.ar 1 LIG1 -0.0547 34 O -3.5147 -0.4721 0.2343 O.3 1 LIG1 -0.4913 35 C 2.3425 4.5911 -1.1078 C.3 1 LIG1 -0.0409 36 C 1.8173 2.5865 -2.3223 C.3 1 LIG1 -0.0409 37 O 7.5688 2.4224 5.3228 O.3 1 LIG1 -0.4914 38 O 6.7312 4.4686 3.6129 O.3 1 LIG1 -0.5033 39 C 1.4943 -0.9825 2.2593 C.ar 1 LIG1 -0.0191 40 C 3.0778 -1.7460 0.5767 C.ar 1 LIG1 -0.0191 41 C 2.2737 -1.5932 3.2621 C.ar 1 LIG1 -0.0550 42 C 3.8462 -2.3719 1.5755 C.ar 1 LIG1 -0.0550 43 C 6.2533 -5.2319 4.4333 C.3 1 LIG1 -0.0122 44 C -4.7806 0.1715 0.2535 C.3 1 LIG1 0.0790 45 C 7.8948 2.7851 6.6566 C.3 1 LIG1 0.0790 46 H 1.0264 3.3947 0.8717 H 1 LIG1 0.0909 47 H 6.1645 -3.0182 3.0208 H 1 LIG1 0.0515 48 H 6.0422 -0.7148 2.3720 H 1 LIG1 0.0659 49 H -3.3438 2.2607 -0.0827 H 1 LIG1 0.0658 50 H 7.2979 0.3531 7.1030 H 1 LIG1 0.0658 51 H 3.0002 1.3407 -0.1222 H 1 LIG1 0.0372 52 H 2.2156 1.3932 1.4487 H 1 LIG1 0.0372 53 H 0.1000 5.1140 -1.8358 H 1 LIG1 0.0818 54 H -0.3729 3.5740 -2.4572 H 1 LIG1 0.0818 55 H 3.9654 -4.0788 3.8478 H 1 LIG1 0.0332 56 H 3.8083 -2.7581 4.9679 H 1 LIG1 0.0332 57 H 4.8966 0.9950 1.3012 H 1 LIG1 0.0658 58 H -2.0106 4.2783 -0.8306 H 1 LIG1 0.0365 59 H -0.8226 4.5095 0.4209 H 1 LIG1 0.0365 60 H 5.0287 -3.7329 6.4015 H 1 LIG1 0.0430 61 H 6.5366 -4.4711 6.8616 H 1 LIG1 0.0430 62 H 7.7160 -2.4553 6.9727 H 1 LIG1 0.0326 63 H 6.1746 -2.0503 7.6722 H 1 LIG1 0.0326 64 H 4.4872 5.6593 2.9464 H 1 LIG1 0.0655 65 H -2.0118 -2.0695 0.2166 H 1 LIG1 0.2924 66 H 2.6335 4.6521 1.6872 H 1 LIG1 0.0621 67 H 3.3528 4.2388 -0.9035 H 1 LIG1 0.0778 68 H 2.3970 5.1469 -2.0454 H 1 LIG1 0.0778 69 H 2.0520 5.3018 -0.3342 H 1 LIG1 0.0778 70 H 2.8314 2.2181 -2.1673 H 1 LIG1 0.0778 71 H 1.1643 1.7211 -2.4423 H 1 LIG1 0.0778 72 H 1.8205 3.1246 -3.2717 H 1 LIG1 0.0778 73 H 7.3914 3.8416 3.8717 H 1 LIG1 0.2923 74 H 0.6016 -0.4466 2.5454 H 1 LIG1 0.0654 75 H 3.4001 -1.7971 -0.4529 H 1 LIG1 0.0654 76 H 1.9474 -1.5382 4.2903 H 1 LIG1 0.0621 77 H 4.7311 -2.9224 1.2931 H 1 LIG1 0.0621 78 H 6.4475 -5.3425 3.3660 H 1 LIG1 0.0391 79 H 6.9431 -5.8895 4.9632 H 1 LIG1 0.0391 80 H 5.2437 -5.5839 4.6438 H 1 LIG1 0.0391 81 H -5.5633 -0.5785 0.3672 H 1 LIG1 0.0660 82 H -4.8645 0.8646 1.0918 H 1 LIG1 0.0660 83 H -4.9699 0.7056 -0.6785 H 1 LIG1 0.0660 84 H 8.2081 3.8288 6.6775 H 1 LIG1 0.0660 85 H 7.0341 2.6868 7.3195 H 1 LIG1 0.0660 86 H 8.7207 2.1859 7.0422 H 1 LIG1 0.0660 @BOND 1 1 2 ar 2 1 3 1 3 1 7 ar 4 2 6 ar 5 2 12 1 6 3 4 1 7 3 20 1 8 3 46 1 9 4 35 1 10 4 36 1 11 4 21 1 12 5 13 ar 13 5 8 1 14 5 14 ar 15 6 31 1 16 6 16 ar 17 7 17 ar 18 7 25 1 19 8 23 1 20 8 11 1 21 8 47 1 22 9 15 1 23 9 10 1 24 10 13 ar 25 10 18 ar 26 11 26 1 27 11 43 1 28 12 29 1 29 13 48 1 30 14 19 ar 31 14 28 1 32 15 24 ar 33 15 22 ar 34 16 17 ar 35 16 34 1 36 17 49 1 37 18 19 ar 38 18 37 1 39 19 50 1 40 20 27 1 41 20 51 1 42 20 52 1 43 21 25 1 44 21 53 1 45 21 54 1 46 22 30 ar 47 22 38 1 48 23 32 1 49 23 55 1 50 23 56 1 51 24 27 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 33 ar 59 28 62 1 60 28 63 1 61 29 39 ar 62 29 40 ar 63 30 33 ar 64 30 64 1 65 31 65 1 66 32 41 ar 67 32 42 ar 68 33 66 1 69 34 44 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 76 37 45 1 77 38 73 1 78 39 41 ar 79 39 74 1 80 40 42 ar 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 45 86 1 @MOLECULE TUBOCURARINE 86 92 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3148 1.6628 0.1479 C.ar 1 LIG1 0.0499 2 C 0.4429 0.2691 -0.0414 C.ar 1 LIG1 0.1820 3 C 1.5816 2.5393 0.0765 C.3 1 LIG1 0.0143 4 N 1.3817 3.6379 -0.9470 N.4 1 LIG1 0.2450 5 C 5.6701 -1.5396 4.5693 C.ar 1 LIG1 -0.0231 6 C -0.7516 -0.4872 0.0635 C.ar 1 LIG1 0.2021 7 C -0.9224 2.3007 0.3714 C.ar 1 LIG1 -0.0266 8 C 5.1059 -2.9804 4.5192 C.3 1 LIG1 0.0397 9 O 6.6235 1.2500 2.4054 O.3 1 LIG1 -0.4487 10 C 6.4099 0.5125 3.5468 C.ar 1 LIG1 0.1703 11 N 5.9808 -3.8632 5.3110 N.3 1 LIG1 -0.2978 12 O 1.6366 -0.3090 -0.3922 O.3 1 LIG1 -0.4517 13 C 5.9535 -0.8158 3.3891 C.ar 1 LIG1 -0.0107 14 C 5.9051 -1.0127 5.8565 C.ar 1 LIG1 -0.0378 15 C 5.7763 2.3080 2.1753 C.ar 1 LIG1 0.1700 16 C -2.0037 0.1091 0.3419 C.ar 1 LIG1 0.1653 17 C -2.0826 1.5162 0.4819 C.ar 1 LIG1 -0.0123 18 C 6.6594 1.0711 4.8278 C.ar 1 LIG1 0.1624 19 C 6.4060 0.2921 5.9823 C.ar 1 LIG1 -0.0128 20 C 2.0339 2.9640 1.5178 C.3 1 LIG1 0.0202 21 C 0.0402 4.3169 -0.8134 C.3 1 LIG1 -0.0259 22 C 6.2814 3.6249 2.2296 C.ar 1 LIG1 0.1591 23 C 4.7801 -3.5680 3.1108 C.3 1 LIG1 -0.0079 24 C 4.4052 2.0983 1.8964 C.ar 1 LIG1 -0.0123 25 C -0.8370 3.8132 0.3516 C.3 1 LIG1 0.0135 26 C 6.1529 -3.4026 6.6985 C.3 1 LIG1 0.0032 27 C 3.5270 3.1960 1.7433 C.ar 1 LIG1 -0.0380 28 C 5.5936 -1.9903 6.9744 C.3 1 LIG1 -0.0144 29 C 2.3159 -1.1071 0.4957 C.ar 1 LIG1 0.1286 30 C 5.4088 4.7200 2.1034 C.ar 1 LIG1 -0.0162 31 O -0.7042 -1.8393 -0.1238 O.3 1 LIG1 -0.5009 32 C 3.8730 -2.7360 2.2115 C.ar 1 LIG1 -0.0453 33 C 4.0346 4.5050 1.8971 C.ar 1 LIG1 -0.0547 34 O -3.0943 -0.7320 0.4316 O.3 1 LIG1 -0.4913 35 C 2.4502 4.6690 -0.8984 C.3 1 LIG1 -0.0409 36 C 1.4640 3.0189 -2.3042 C.3 1 LIG1 -0.0409 37 O 7.1563 2.3560 4.8825 O.3 1 LIG1 -0.4914 38 O 7.6122 3.8469 2.4349 O.3 1 LIG1 -0.5033 39 C 2.0506 -1.1368 1.8854 C.ar 1 LIG1 -0.0191 40 C 3.3462 -1.9116 -0.0257 C.ar 1 LIG1 -0.0191 41 C 2.8181 -1.9561 2.7357 C.ar 1 LIG1 -0.0550 42 C 4.1182 -2.7228 0.8234 C.ar 1 LIG1 -0.0550 43 C 5.6044 -5.2742 5.3310 C.3 1 LIG1 -0.0122 44 C -4.3629 -0.1608 0.7175 C.3 1 LIG1 0.0790 45 C 7.3765 2.9482 6.1540 C.3 1 LIG1 0.0790 46 H 2.4016 1.9217 -0.2893 H 1 LIG1 0.0909 47 H 4.1490 -2.9513 5.0416 H 1 LIG1 0.0515 48 H 5.8322 -1.2119 2.3958 H 1 LIG1 0.0659 49 H -3.0242 2.0168 0.6486 H 1 LIG1 0.0658 50 H 6.5884 0.6720 6.9758 H 1 LIG1 0.0658 51 H 1.4958 3.8376 1.8765 H 1 LIG1 0.0372 52 H 1.7650 2.1639 2.2093 H 1 LIG1 0.0372 53 H 0.1459 5.3993 -0.7234 H 1 LIG1 0.0818 54 H -0.5384 4.1787 -1.7288 H 1 LIG1 0.0818 55 H 5.7168 -3.7552 2.5837 H 1 LIG1 0.0332 56 H 4.2804 -4.5317 3.2020 H 1 LIG1 0.0332 57 H 4.0233 1.0897 1.8341 H 1 LIG1 0.0658 58 H -1.8443 4.2132 0.2306 H 1 LIG1 0.0365 59 H -0.5020 4.1863 1.3165 H 1 LIG1 0.0365 60 H 5.7032 -4.0948 7.4124 H 1 LIG1 0.0430 61 H 7.2244 -3.4136 6.9005 H 1 LIG1 0.0430 62 H 6.0012 -1.6115 7.9121 H 1 LIG1 0.0326 63 H 4.5119 -2.0296 7.1097 H 1 LIG1 0.0326 64 H 5.7898 5.7274 2.1865 H 1 LIG1 0.0655 65 H -1.5564 -2.2390 -0.0335 H 1 LIG1 0.2924 66 H 3.3781 5.3603 1.8554 H 1 LIG1 0.0621 67 H 3.4442 4.2195 -0.9009 H 1 LIG1 0.0778 68 H 2.3942 5.3369 -1.7597 H 1 LIG1 0.0778 69 H 2.3444 5.3028 -0.0215 H 1 LIG1 0.0778 70 H 2.4353 2.5509 -2.4732 H 1 LIG1 0.0778 71 H 0.7017 2.2522 -2.4497 H 1 LIG1 0.0778 72 H 1.3248 3.7613 -3.0920 H 1 LIG1 0.0778 73 H 8.0869 3.0457 2.5982 H 1 LIG1 0.2923 74 H 1.2683 -0.5289 2.3149 H 1 LIG1 0.0654 75 H 3.5553 -1.8961 -1.0852 H 1 LIG1 0.0654 76 H 2.6053 -1.9556 3.7940 H 1 LIG1 0.0621 77 H 4.9166 -3.3185 0.4055 H 1 LIG1 0.0621 78 H 4.5830 -5.4037 5.6914 H 1 LIG1 0.0391 79 H 6.2712 -5.8377 5.9852 H 1 LIG1 0.0391 80 H 5.6883 -5.7260 4.3432 H 1 LIG1 0.0391 81 H -5.1087 -0.9533 0.7766 H 1 LIG1 0.0660 82 H -4.3597 0.3604 1.6758 H 1 LIG1 0.0660 83 H -4.6761 0.5277 -0.0684 H 1 LIG1 0.0660 84 H 7.7429 3.9653 6.0156 H 1 LIG1 0.0660 85 H 6.4537 3.0069 6.7326 H 1 LIG1 0.0660 86 H 8.1291 2.4018 6.7239 H 1 LIG1 0.0660 @BOND 1 1 2 ar 2 1 3 1 3 1 7 ar 4 2 6 ar 5 2 12 1 6 3 4 1 7 3 20 1 8 3 46 1 9 4 35 1 10 4 36 1 11 4 21 1 12 5 13 ar 13 5 8 1 14 5 14 ar 15 6 31 1 16 6 16 ar 17 7 17 ar 18 7 25 1 19 8 23 1 20 8 11 1 21 8 47 1 22 9 15 1 23 9 10 1 24 10 13 ar 25 10 18 ar 26 11 26 1 27 11 43 1 28 12 29 1 29 13 48 1 30 14 19 ar 31 14 28 1 32 15 24 ar 33 15 22 ar 34 16 17 ar 35 16 34 1 36 17 49 1 37 18 19 ar 38 18 37 1 39 19 50 1 40 20 27 1 41 20 51 1 42 20 52 1 43 21 25 1 44 21 53 1 45 21 54 1 46 22 30 ar 47 22 38 1 48 23 32 1 49 23 55 1 50 23 56 1 51 24 27 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 33 ar 59 28 62 1 60 28 63 1 61 29 39 ar 62 29 40 ar 63 30 33 ar 64 30 64 1 65 31 65 1 66 32 41 ar 67 32 42 ar 68 33 66 1 69 34 44 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 76 37 45 1 77 38 73 1 78 39 41 ar 79 39 74 1 80 40 42 ar 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 45 86 1 @MOLECULE TUBOCURARINE 86 92 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0103 1.5503 -0.0344 C.ar 1 LIG1 0.0499 2 C 0.2784 0.1727 -0.3023 C.ar 1 LIG1 0.1820 3 C 1.1188 2.5980 0.2791 C.3 1 LIG1 0.0143 4 N 1.1284 3.6828 -0.7734 N.4 1 LIG1 0.2450 5 C 6.0453 -1.1683 4.6691 C.ar 1 LIG1 -0.0231 6 C -0.8618 -0.6569 -0.4605 C.ar 1 LIG1 0.2021 7 C -1.3007 2.0798 -0.0446 C.ar 1 LIG1 -0.0266 8 C 4.9107 -2.2285 4.7304 C.3 1 LIG1 0.0397 9 O 6.8879 1.8444 2.7049 O.3 1 LIG1 -0.4487 10 C 6.9313 0.8361 3.6415 C.ar 1 LIG1 0.1703 11 N 5.0592 -3.2485 5.7833 N.3 1 LIG1 -0.2978 12 O 1.5259 -0.3589 -0.5526 O.3 1 LIG1 -0.4517 13 C 5.9254 -0.1662 3.6831 C.ar 1 LIG1 -0.0107 14 C 7.1108 -1.1796 5.6035 C.ar 1 LIG1 -0.0378 15 C 5.7130 2.5384 2.5834 C.ar 1 LIG1 0.1700 16 C -2.1853 -0.1689 -0.3821 C.ar 1 LIG1 0.1653 17 C -2.3964 1.2167 -0.2000 C.ar 1 LIG1 -0.0123 18 C 8.0147 0.8365 4.5463 C.ar 1 LIG1 0.1624 19 C 8.0951 -0.1790 5.5271 C.ar 1 LIG1 -0.0128 20 C 2.4840 1.9830 0.6831 C.3 1 LIG1 0.0202 21 C -0.2812 4.1498 -1.0489 C.3 1 LIG1 -0.0259 22 C 5.4068 3.6207 3.4338 C.ar 1 LIG1 0.1591 23 C 4.7525 -3.0038 3.3818 C.3 1 LIG1 -0.0079 24 C 4.7774 2.1238 1.6214 C.ar 1 LIG1 -0.0123 25 C -1.3385 3.5998 -0.0624 C.3 1 LIG1 0.0135 26 C 5.6327 -2.6917 6.9952 C.3 1 LIG1 0.0032 27 C 3.4949 2.7008 1.5622 C.ar 1 LIG1 -0.0380 28 C 7.0575 -2.2713 6.6532 C.3 1 LIG1 -0.0144 29 C 2.2197 -1.0899 0.3917 C.ar 1 LIG1 0.1286 30 C 4.1424 4.2386 3.3501 C.ar 1 LIG1 -0.0162 31 O -0.6837 -1.9852 -0.7252 O.3 1 LIG1 -0.5009 32 C 3.8717 -2.3343 2.3362 C.ar 1 LIG1 -0.0453 33 C 3.1755 3.7606 2.4413 C.ar 1 LIG1 -0.0547 34 O -3.2054 -1.0852 -0.5405 O.3 1 LIG1 -0.4913 35 C 1.9234 4.8648 -0.3433 C.3 1 LIG1 -0.0409 36 C 1.7253 3.1728 -2.0405 C.3 1 LIG1 -0.0409 37 O 8.9322 1.8597 4.4229 O.3 1 LIG1 -0.4914 38 O 6.3177 4.0497 4.3554 O.3 1 LIG1 -0.5033 39 C 1.6844 -1.4741 1.6445 C.ar 1 LIG1 -0.0191 40 C 3.5729 -1.3722 0.1127 C.ar 1 LIG1 -0.0191 41 C 2.5078 -2.0917 2.6077 C.ar 1 LIG1 -0.0550 42 C 4.3953 -1.9901 1.0738 C.ar 1 LIG1 -0.0550 43 C 3.7672 -3.8312 6.1475 C.3 1 LIG1 -0.0122 44 C -4.5454 -0.6221 -0.4555 C.3 1 LIG1 0.0790 45 C 10.0294 1.8918 5.3239 C.3 1 LIG1 0.0790 46 H 0.7805 3.0533 1.2094 H 1 LIG1 0.0909 47 H 3.9953 -1.6765 4.9493 H 1 LIG1 0.0515 48 H 5.0930 -0.1446 3.0006 H 1 LIG1 0.0659 49 H -3.3874 1.6444 -0.2113 H 1 LIG1 0.0658 50 H 8.8975 -0.2027 6.2484 H 1 LIG1 0.0658 51 H 2.9985 1.5518 -0.1744 H 1 LIG1 0.0372 52 H 2.2353 1.1790 1.3672 H 1 LIG1 0.0372 53 H -0.3501 5.2387 -1.0708 H 1 LIG1 0.0818 54 H -0.5884 3.8350 -2.0483 H 1 LIG1 0.0818 55 H 5.7400 -3.2088 2.9657 H 1 LIG1 0.0332 56 H 4.3122 -3.9898 3.5203 H 1 LIG1 0.0332 57 H 5.0186 1.2807 0.9899 H 1 LIG1 0.0658 58 H -2.3308 3.9238 -0.3783 H 1 LIG1 0.0365 59 H -1.2002 3.9970 0.9440 H 1 LIG1 0.0365 60 H 5.0446 -1.8486 7.3620 H 1 LIG1 0.0430 61 H 5.6585 -3.4466 7.7823 H 1 LIG1 0.0430 62 H 7.6366 -3.1266 6.3019 H 1 LIG1 0.0326 63 H 7.5527 -1.9115 7.5556 H 1 LIG1 0.0326 64 H 3.8955 5.0513 4.0175 H 1 LIG1 0.0655 65 H -1.5071 -2.4400 -0.8214 H 1 LIG1 0.2924 66 H 2.1899 4.1977 2.4597 H 1 LIG1 0.0621 67 H 2.9760 4.6238 -0.2020 H 1 LIG1 0.0778 68 H 1.8928 5.6523 -1.0982 H 1 LIG1 0.0778 69 H 1.5335 5.2906 0.5815 H 1 LIG1 0.0778 70 H 2.7811 2.9273 -1.9256 H 1 LIG1 0.0778 71 H 1.2129 2.2783 -2.3973 H 1 LIG1 0.0778 72 H 1.6616 3.9227 -2.8307 H 1 LIG1 0.0778 73 H 7.1188 3.5468 4.3325 H 1 LIG1 0.2923 74 H 0.6534 -1.2716 1.8928 H 1 LIG1 0.0654 75 H 3.9944 -1.0800 -0.8378 H 1 LIG1 0.0654 76 H 2.0897 -2.3693 3.5643 H 1 LIG1 0.0621 77 H 5.4332 -2.1817 0.8436 H 1 LIG1 0.0621 78 H 3.2619 -4.2998 5.3049 H 1 LIG1 0.0391 79 H 3.9003 -4.6047 6.9049 H 1 LIG1 0.0391 80 H 3.0959 -3.0748 6.5570 H 1 LIG1 0.0391 81 H -5.2252 -1.4670 -0.5645 H 1 LIG1 0.0660 82 H -4.7480 -0.1590 0.5112 H 1 LIG1 0.0660 83 H -4.7726 0.0877 -1.2520 H 1 LIG1 0.0660 84 H 10.6596 2.7502 5.0918 H 1 LIG1 0.0660 85 H 9.6943 1.9991 6.3564 H 1 LIG1 0.0660 86 H 10.6461 0.9966 5.2340 H 1 LIG1 0.0660 @BOND 1 1 2 ar 2 1 3 1 3 1 7 ar 4 2 6 ar 5 2 12 1 6 3 4 1 7 3 20 1 8 3 46 1 9 4 35 1 10 4 36 1 11 4 21 1 12 5 13 ar 13 5 8 1 14 5 14 ar 15 6 31 1 16 6 16 ar 17 7 17 ar 18 7 25 1 19 8 23 1 20 8 11 1 21 8 47 1 22 9 15 1 23 9 10 1 24 10 13 ar 25 10 18 ar 26 11 26 1 27 11 43 1 28 12 29 1 29 13 48 1 30 14 19 ar 31 14 28 1 32 15 24 ar 33 15 22 ar 34 16 17 ar 35 16 34 1 36 17 49 1 37 18 19 ar 38 18 37 1 39 19 50 1 40 20 27 1 41 20 51 1 42 20 52 1 43 21 25 1 44 21 53 1 45 21 54 1 46 22 30 ar 47 22 38 1 48 23 32 1 49 23 55 1 50 23 56 1 51 24 27 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 26 28 1 56 26 60 1 57 26 61 1 58 27 33 ar 59 28 62 1 60 28 63 1 61 29 39 ar 62 29 40 ar 63 30 33 ar 64 30 64 1 65 31 65 1 66 32 41 ar 67 32 42 ar 68 33 66 1 69 34 44 1 70 35 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 76 37 45 1 77 38 73 1 78 39 41 ar 79 39 74 1 80 40 42 ar 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 45 86 1 @MOLECULE SULFOXONE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0382 1.5915 0.1236 S.O2 1 LIG1 0.0251 2 S -5.6663 1.9961 -6.4134 S.O 1 LIG1 0.0117 3 S -3.6418 5.8217 6.7335 S.O 1 LIG1 0.0117 4 O 0.0635 0.1478 0.3904 O.2 1 LIG1 -0.1643 5 O 1.1769 2.3742 -0.1537 O.2 1 LIG1 -0.1643 6 O -4.2547 2.4394 -7.2727 O.3 1 LIG1 -0.2679 7 O -3.1432 4.4196 7.5780 O.3 1 LIG1 -0.2679 8 O -6.2675 0.7617 -7.0872 O.2 1 LIG1 -0.1653 9 O -3.0027 7.0371 7.4069 O.2 1 LIG1 -0.1653 10 N -3.9014 2.4892 -4.3948 N.pl3 1 LIG1 -0.3250 11 N -3.0082 4.1244 4.6962 N.pl3 1 LIG1 -0.3250 12 C -1.1784 1.8301 -1.2336 C.ar 1 LIG1 0.0937 13 C -0.8933 2.3547 1.4966 C.ar 1 LIG1 0.0937 14 C -1.1046 3.0021 -2.0105 C.ar 1 LIG1 -0.0347 15 C -1.7792 1.5905 2.2799 C.ar 1 LIG1 -0.0347 16 C -2.1733 0.8665 -1.4880 C.ar 1 LIG1 -0.0347 17 C -0.7116 3.7266 1.7574 C.ar 1 LIG1 -0.0347 18 C -3.0168 2.2369 -3.3366 C.ar 1 LIG1 0.0284 19 C -2.2910 3.5725 3.6254 C.ar 1 LIG1 0.0284 20 C -2.0219 3.1993 -3.0606 C.ar 1 LIG1 -0.0390 21 C -2.4720 2.2015 3.3429 C.ar 1 LIG1 -0.0390 22 C -3.0884 1.0684 -2.5396 C.ar 1 LIG1 -0.0390 23 C -1.4068 4.3331 2.8219 C.ar 1 LIG1 -0.0390 24 C -4.6521 1.3895 -4.9819 C.3 1 LIG1 0.1360 25 C -2.5675 5.3798 5.2857 C.3 1 LIG1 0.1360 26 H -0.3514 3.7487 -1.8058 H 1 LIG1 0.0637 27 H -1.9306 0.5417 2.0705 H 1 LIG1 0.0637 28 H -2.2395 -0.0246 -0.8813 H 1 LIG1 0.0637 29 H -0.0443 4.3159 1.1460 H 1 LIG1 0.0637 30 H -1.9580 4.0991 -3.6553 H 1 LIG1 0.0637 31 H -3.1478 1.6089 3.9425 H 1 LIG1 0.0637 32 H -3.8417 0.3155 -2.7149 H 1 LIG1 0.0637 33 H -1.2507 5.3858 3.0019 H 1 LIG1 0.0637 34 H -3.6553 3.2376 -5.0279 H 1 LIG1 0.1476 35 H -3.4534 3.4759 5.3310 H 1 LIG1 0.1476 36 H -3.9767 0.6015 -5.3172 H 1 LIG1 0.0712 37 H -5.3312 0.9624 -4.2439 H 1 LIG1 0.0712 38 H -1.5279 5.3070 5.6074 H 1 LIG1 0.0712 39 H -2.6401 6.1841 4.5535 H 1 LIG1 0.0712 40 H -4.2026 1.9150 -8.0571 H 1 LIG1 0.2429 41 H -2.6815 4.6864 8.3582 H 1 LIG1 0.2429 @BOND 1 1 4 2 2 1 5 2 3 1 12 1 4 1 13 1 5 2 6 1 6 2 8 2 7 2 24 1 8 3 7 1 9 3 9 2 10 3 25 1 11 6 40 1 12 7 41 1 13 10 18 1 14 10 24 1 15 10 34 1 16 11 19 1 17 11 25 1 18 11 35 1 19 12 14 ar 20 12 16 ar 21 13 15 ar 22 13 17 ar 23 14 20 ar 24 14 26 1 25 15 21 ar 26 15 27 1 27 16 22 ar 28 16 28 1 29 17 23 ar 30 17 29 1 31 18 20 ar 32 18 22 ar 33 19 21 ar 34 19 23 ar 35 20 30 1 36 21 31 1 37 22 32 1 38 23 33 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 @MOLECULE SULFOXONE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2473 1.5848 0.1880 S.O2 1 LIG1 0.0251 2 S -5.3575 1.8549 -6.3741 S.O 1 LIG1 0.0117 3 S -4.1449 5.7720 6.3317 S.O 1 LIG1 0.0117 4 O 0.4032 0.1564 0.5066 O.2 1 LIG1 -0.1643 5 O 1.4378 2.4276 -0.0073 O.2 1 LIG1 -0.1643 6 O -5.6084 3.4329 -5.7623 O.3 1 LIG1 -0.2679 7 O -3.6474 4.4220 7.2577 O.3 1 LIG1 -0.2679 8 O -6.6994 1.1210 -6.3660 O.2 1 LIG1 -0.1653 9 O -3.6334 7.0381 7.0207 O.2 1 LIG1 -0.1653 10 N -3.2491 2.1468 -4.6705 N.pl3 1 LIG1 -0.3250 11 N -3.2450 4.0620 4.4085 N.pl3 1 LIG1 -0.3250 12 C -0.7808 1.7234 -1.2689 C.ar 1 LIG1 0.0937 13 C -0.7650 2.3333 1.4584 C.ar 1 LIG1 0.0937 14 C -0.7020 2.8769 -2.0726 C.ar 1 LIG1 -0.0347 15 C -1.6736 1.5405 2.1854 C.ar 1 LIG1 -0.0347 16 C -1.6955 0.6986 -1.5788 C.ar 1 LIG1 -0.0347 17 C -0.6815 3.7195 1.6920 C.ar 1 LIG1 -0.0347 18 C -2.4487 1.9724 -3.5327 C.ar 1 LIG1 0.0284 19 C -2.4079 3.5243 3.4207 C.ar 1 LIG1 0.0284 20 C -1.5329 2.9947 -3.2035 C.ar 1 LIG1 -0.0390 21 C -2.4889 2.1385 3.1656 C.ar 1 LIG1 -0.0390 22 C -2.5244 0.8213 -2.7110 C.ar 1 LIG1 -0.0390 23 C -1.4991 4.3128 2.6736 C.ar 1 LIG1 -0.0390 24 C -4.4601 1.3554 -4.8279 C.3 1 LIG1 0.1360 25 C -2.9259 5.3548 4.9956 C.3 1 LIG1 0.1360 26 H -0.0104 3.6694 -1.8274 H 1 LIG1 0.0637 27 H -1.7490 0.4799 1.9958 H 1 LIG1 0.0637 28 H -1.7647 -0.1800 -0.9545 H 1 LIG1 0.0637 29 H 0.0041 4.3297 1.1226 H 1 LIG1 0.0637 30 H -1.4647 3.8803 -3.8186 H 1 LIG1 0.0637 31 H -3.1817 1.5242 3.7225 H 1 LIG1 0.0637 32 H -3.2122 0.0191 -2.9317 H 1 LIG1 0.0637 33 H -1.4166 5.3770 2.8342 H 1 LIG1 0.0637 34 H -3.2748 3.0725 -5.0757 H 1 LIG1 0.1476 35 H -3.7082 3.4058 5.0221 H 1 LIG1 0.1476 36 H -4.2091 0.2978 -4.9096 H 1 LIG1 0.0712 37 H -5.1148 1.4829 -3.9649 H 1 LIG1 0.0712 38 H -1.9160 5.3487 5.4076 H 1 LIG1 0.0712 39 H -2.9773 6.1349 4.2359 H 1 LIG1 0.0712 40 H -6.5381 3.5774 -5.6742 H 1 LIG1 0.2429 41 H -3.2712 4.7339 8.0666 H 1 LIG1 0.2429 @BOND 1 1 4 2 2 1 5 2 3 1 12 1 4 1 13 1 5 2 6 1 6 2 8 2 7 2 24 1 8 3 7 1 9 3 9 2 10 3 25 1 11 6 40 1 12 7 41 1 13 10 18 1 14 10 24 1 15 10 34 1 16 11 19 1 17 11 25 1 18 11 35 1 19 12 14 ar 20 12 16 ar 21 13 15 ar 22 13 17 ar 23 14 20 ar 24 14 26 1 25 15 21 ar 26 15 27 1 27 16 22 ar 28 16 28 1 29 17 23 ar 30 17 29 1 31 18 20 ar 32 18 22 ar 33 19 21 ar 34 19 23 ar 35 20 30 1 36 21 31 1 37 22 32 1 38 23 33 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 @MOLECULE SULFOXONE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1349 1.3634 0.0579 S.O2 1 LIG1 0.0251 2 S -5.9186 2.4288 -6.0077 S.O 1 LIG1 0.0117 3 S -3.3456 5.6626 6.6875 S.O 1 LIG1 0.0117 4 O 0.1705 -0.0960 0.2441 O.2 1 LIG1 -0.1643 5 O 1.3706 2.0920 -0.2711 O.2 1 LIG1 -0.1643 6 O -4.5494 2.8399 -6.9477 O.3 1 LIG1 -0.2679 7 O -4.7692 4.9266 6.0883 O.3 1 LIG1 -0.2679 8 O -6.6382 1.2674 -6.6950 O.2 1 LIG1 -0.1653 9 O -3.5566 7.1774 6.6910 O.2 1 LIG1 -0.1653 10 N -3.9862 2.7146 -4.1058 N.pl3 1 LIG1 -0.3250 11 N -2.3432 3.8061 4.9608 N.pl3 1 LIG1 -0.3250 12 C -1.0847 1.7372 -1.1958 C.ar 1 LIG1 0.0937 13 C -0.5721 2.0974 1.5277 C.ar 1 LIG1 0.0937 14 C -0.9987 2.9436 -1.9167 C.ar 1 LIG1 -0.0347 15 C -1.4415 1.3416 2.3373 C.ar 1 LIG1 -0.0347 16 C -2.1503 0.8449 -1.4221 C.ar 1 LIG1 -0.0347 17 C -0.2911 3.4409 1.8423 C.ar 1 LIG1 -0.0347 18 C -3.0437 2.3574 -3.1313 C.ar 1 LIG1 0.0284 19 C -1.7394 3.2743 3.8126 C.ar 1 LIG1 0.0284 20 C -1.9765 3.2474 -2.8836 C.ar 1 LIG1 -0.0390 21 C -2.0180 1.9316 3.4787 C.ar 1 LIG1 -0.0390 22 C -3.1258 1.1533 -2.3903 C.ar 1 LIG1 -0.0390 23 C -0.8704 4.0265 2.9850 C.ar 1 LIG1 -0.0390 24 C -4.8407 1.6911 -4.6888 C.3 1 LIG1 0.1360 25 C -2.4280 5.2492 5.1278 C.3 1 LIG1 0.1360 26 H -0.1901 3.6356 -1.7326 H 1 LIG1 0.0637 27 H -1.6682 0.3152 2.0887 H 1 LIG1 0.0637 28 H -2.2246 -0.0727 -0.8572 H 1 LIG1 0.0637 29 H 0.3655 4.0241 1.2135 H 1 LIG1 0.0637 30 H -1.9031 4.1731 -3.4359 H 1 LIG1 0.0637 31 H -2.6810 1.3451 4.0983 H 1 LIG1 0.0637 32 H -3.9328 0.4534 -2.5455 H 1 LIG1 0.0637 33 H -0.6338 5.0556 3.2089 H 1 LIG1 0.0637 34 H -3.7430 3.4814 -4.7178 H 1 LIG1 0.1476 35 H -3.0967 3.2723 5.3718 H 1 LIG1 0.1476 36 H -4.2387 0.8865 -5.1128 H 1 LIG1 0.0712 37 H -5.4885 1.2626 -3.9238 H 1 LIG1 0.0712 38 H -1.4283 5.6778 5.2003 H 1 LIG1 0.0712 39 H -2.9309 5.7039 4.2735 H 1 LIG1 0.0712 40 H -4.5850 2.3566 -7.7590 H 1 LIG1 0.2429 41 H -5.4405 5.5873 6.0121 H 1 LIG1 0.2429 @BOND 1 1 4 2 2 1 5 2 3 1 12 1 4 1 13 1 5 2 6 1 6 2 8 2 7 2 24 1 8 3 7 1 9 3 9 2 10 3 25 1 11 6 40 1 12 7 41 1 13 10 18 1 14 10 24 1 15 10 34 1 16 11 19 1 17 11 25 1 18 11 35 1 19 12 14 ar 20 12 16 ar 21 13 15 ar 22 13 17 ar 23 14 20 ar 24 14 26 1 25 15 21 ar 26 15 27 1 27 16 22 ar 28 16 28 1 29 17 23 ar 30 17 29 1 31 18 20 ar 32 18 22 ar 33 19 21 ar 34 19 23 ar 35 20 30 1 36 21 31 1 37 22 32 1 38 23 33 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 @MOLECULE SULFOXONE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4135 1.3631 0.1213 S.O2 1 LIG1 0.0251 2 S -5.6354 2.2841 -5.9706 S.O 1 LIG1 0.0117 3 S -3.8624 5.6311 6.2897 S.O 1 LIG1 0.0117 4 O 0.5111 -0.0867 0.3551 O.2 1 LIG1 -0.1643 5 O 1.6323 2.1512 -0.1221 O.2 1 LIG1 -0.1643 6 O -5.7540 3.8362 -5.2604 O.3 1 LIG1 -0.2679 7 O -5.1870 4.8044 5.5903 O.3 1 LIG1 -0.2679 8 O -7.0112 1.6198 -5.8986 O.2 1 LIG1 -0.1653 9 O -4.1511 7.1319 6.2301 O.2 1 LIG1 -0.1653 10 N -3.3944 2.3723 -4.4204 N.pl3 1 LIG1 -0.3250 11 N -2.6145 3.7895 4.7137 N.pl3 1 LIG1 -0.3250 12 C -0.7097 1.6347 -1.2438 C.ar 1 LIG1 0.0937 13 C -0.4584 2.0941 1.5013 C.ar 1 LIG1 0.0937 14 C -0.6257 2.8248 -1.9916 C.ar 1 LIG1 -0.0347 15 C -1.3544 1.3122 2.2551 C.ar 1 LIG1 -0.0347 16 C -1.7009 0.6776 -1.5343 C.ar 1 LIG1 -0.0347 17 C -0.2783 3.4589 1.7978 C.ar 1 LIG1 -0.0347 18 C -2.5233 2.0941 -3.3576 C.ar 1 LIG1 0.0284 19 C -1.8841 3.2628 3.6391 C.ar 1 LIG1 0.0284 20 C -1.5298 3.0477 -3.0481 C.ar 1 LIG1 -0.0390 21 C -2.0602 1.8984 3.3236 C.ar 1 LIG1 -0.0390 22 C -2.6029 0.9052 -2.5920 C.ar 1 LIG1 -0.0390 23 C -0.9867 4.0406 2.8674 C.ar 1 LIG1 -0.0390 24 C -4.6558 1.6542 -4.5251 C.3 1 LIG1 0.1360 25 C -2.7897 5.2295 4.8291 C.3 1 LIG1 0.1360 26 H 0.1256 3.5655 -1.7603 H 1 LIG1 0.0637 27 H -1.5033 0.2687 2.0193 H 1 LIG1 0.0637 28 H -1.7731 -0.2291 -0.9518 H 1 LIG1 0.0637 29 H 0.3992 4.0614 1.2108 H 1 LIG1 0.0637 30 H -1.4575 3.9609 -3.6209 H 1 LIG1 0.0637 31 H -2.7431 1.2920 3.9009 H 1 LIG1 0.0637 32 H -3.3490 0.1534 -2.7997 H 1 LIG1 0.0637 33 H -0.8261 5.0867 3.0794 H 1 LIG1 0.0637 34 H -3.3981 3.3188 -4.7750 H 1 LIG1 0.1476 35 H -3.3720 3.2255 5.0739 H 1 LIG1 0.1476 36 H -4.4706 0.5912 -4.6800 H 1 LIG1 0.0712 37 H -5.2372 1.7673 -3.6093 H 1 LIG1 0.0712 38 H -1.8243 5.7143 4.9754 H 1 LIG1 0.0712 39 H -3.2381 5.6340 3.9209 H 1 LIG1 0.0712 40 H -6.6658 4.0237 -5.0974 H 1 LIG1 0.2429 41 H -5.8834 5.4251 5.4391 H 1 LIG1 0.2429 @BOND 1 1 4 2 2 1 5 2 3 1 12 1 4 1 13 1 5 2 6 1 6 2 8 2 7 2 24 1 8 3 7 1 9 3 9 2 10 3 25 1 11 6 40 1 12 7 41 1 13 10 18 1 14 10 24 1 15 10 34 1 16 11 19 1 17 11 25 1 18 11 35 1 19 12 14 ar 20 12 16 ar 21 13 15 ar 22 13 17 ar 23 14 20 ar 24 14 26 1 25 15 21 ar 26 15 27 1 27 16 22 ar 28 16 28 1 29 17 23 ar 30 17 29 1 31 18 20 ar 32 18 22 ar 33 19 21 ar 34 19 23 ar 35 20 30 1 36 21 31 1 37 22 32 1 38 23 33 1 39 24 36 1 40 24 37 1 41 25 38 1 42 25 39 1 @MOLECULE ASCORBIC ACID 20 20 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0972 1.5922 0.0539 C.2 1 LIG1 0.2437 2 C 0.0922 0.2672 0.0323 C.2 1 LIG1 0.1863 3 C 1.4868 2.0206 0.1773 C.2 1 LIG1 0.3783 4 C 1.4763 -0.3127 0.1303 C.3 1 LIG1 0.1912 5 O 2.2463 0.8894 0.2521 O.3 1 LIG1 -0.4450 6 C 1.9352 -1.0879 -1.1281 C.3 1 LIG1 0.1222 7 O 1.8988 3.1778 0.2225 O.2 1 LIG1 -0.2414 8 O -0.9376 2.4417 0.0472 O.2 1 LIG1 -0.4988 9 O -0.9441 -0.5827 0.0536 O.2 1 LIG1 -0.5042 10 O 1.0785 -2.1950 -1.3396 O.3 1 LIG1 -0.3854 11 O 3.8927 -1.9881 -2.2441 O.3 1 LIG1 -0.3923 12 C 3.3709 -1.6274 -0.9814 C.3 1 LIG1 0.0741 13 H 1.5705 -0.9162 1.0339 H 1 LIG1 0.0845 14 H 1.8751 -0.4305 -1.9973 H 1 LIG1 0.0658 15 H -0.5828 3.3145 0.1267 H 1 LIG1 0.2925 16 H -0.5962 -1.4542 0.1710 H 1 LIG1 0.2920 17 H 0.2649 -1.8782 -1.7020 H 1 LIG1 0.2101 18 H 4.7664 -2.3275 -2.1239 H 1 LIG1 0.2095 19 H 4.0283 -0.8610 -0.5699 H 1 LIG1 0.0584 20 H 3.4092 -2.4785 -0.3001 H 1 LIG1 0.0584 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 2 4 1 5 2 9 1 6 3 5 1 7 3 7 2 8 4 6 1 9 4 5 1 10 4 13 1 11 6 10 1 12 6 12 1 13 6 14 1 14 8 15 1 15 9 16 1 16 10 17 1 17 11 12 1 18 11 18 1 19 12 19 1 20 12 20 1 @MOLECULE ASCORBIC ACID 20 20 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5356 1.3360 0.5472 C.2 1 LIG1 0.2437 2 C 0.2651 0.1951 -0.0708 C.2 1 LIG1 0.1863 3 C 1.4357 2.0984 -0.3159 C.2 1 LIG1 0.3783 4 C 0.9535 0.0963 -1.4021 C.3 1 LIG1 0.1912 5 O 1.6527 1.3442 -1.4349 O.3 1 LIG1 -0.4450 6 C 1.9268 -1.0956 -1.5650 C.3 1 LIG1 0.1222 7 O 1.9134 3.2067 -0.0831 O.2 1 LIG1 -0.2414 8 O 0.1127 1.7725 1.7401 O.2 1 LIG1 -0.4988 9 O -0.4998 -0.8355 0.3148 O.2 1 LIG1 -0.5042 10 O 1.1562 -2.2637 -1.7753 O.3 1 LIG1 -0.3854 11 O 3.9442 -2.1598 -0.7237 O.3 1 LIG1 -0.3923 12 C 2.8673 -1.3196 -0.3618 C.3 1 LIG1 0.0741 13 H 0.2095 0.0976 -2.1996 H 1 LIG1 0.0845 14 H 2.5210 -0.9260 -2.4641 H 1 LIG1 0.0658 15 H 0.5002 2.6236 1.8796 H 1 LIG1 0.2925 16 H -0.4027 -1.5190 -0.3322 H 1 LIG1 0.2920 17 H 0.7277 -2.1965 -2.6154 H 1 LIG1 0.2101 18 H 4.4164 -1.7579 -1.4367 H 1 LIG1 0.2095 19 H 3.2937 -0.3724 -0.0310 H 1 LIG1 0.0584 20 H 2.3359 -1.7462 0.4899 H 1 LIG1 0.0584 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 2 4 1 5 2 9 1 6 3 5 1 7 3 7 2 8 4 6 1 9 4 5 1 10 4 13 1 11 6 10 1 12 6 12 1 13 6 14 1 14 8 15 1 15 9 16 1 16 10 17 1 17 11 12 1 18 11 18 1 19 12 19 1 20 12 20 1 @MOLECULE ASCORBIC ACID 20 20 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0067 1.3938 0.1755 C.2 1 LIG1 0.2437 2 C 0.1336 0.0920 0.3821 C.2 1 LIG1 0.1863 3 C 1.3256 1.9456 -0.0699 C.2 1 LIG1 0.3783 4 C 1.5683 -0.3380 0.2915 C.3 1 LIG1 0.1912 5 O 2.2132 0.9106 0.0215 O.3 1 LIG1 -0.4450 6 C 1.8762 -1.3964 -0.7940 C.3 1 LIG1 0.1222 7 O 1.6019 3.1201 -0.3059 O.2 1 LIG1 -0.2414 8 O -1.1209 2.1361 0.1860 O.2 1 LIG1 -0.4988 9 O -0.7834 -0.8426 0.6686 O.2 1 LIG1 -0.5042 10 O 1.2637 -1.0513 -2.0223 O.3 1 LIG1 -0.3854 11 O 3.6105 -2.7826 -1.7515 O.3 1 LIG1 -0.3923 12 C 3.3846 -1.5971 -1.0168 C.3 1 LIG1 0.0741 13 H 1.8990 -0.6938 1.2678 H 1 LIG1 0.0845 14 H 1.4386 -2.3414 -0.4691 H 1 LIG1 0.0658 15 H -0.8636 3.0275 0.0039 H 1 LIG1 0.2925 16 H -0.3357 -1.6705 0.7487 H 1 LIG1 0.2920 17 H 1.4994 -1.7093 -2.6594 H 1 LIG1 0.2101 18 H 4.5421 -2.8907 -1.8708 H 1 LIG1 0.2095 19 H 3.8271 -0.7461 -1.5363 H 1 LIG1 0.0584 20 H 3.8971 -1.6927 -0.0590 H 1 LIG1 0.0584 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 2 4 1 5 2 9 1 6 3 5 1 7 3 7 2 8 4 6 1 9 4 5 1 10 4 13 1 11 6 10 1 12 6 12 1 13 6 14 1 14 8 15 1 15 9 16 1 16 10 17 1 17 11 12 1 18 11 18 1 19 12 19 1 20 12 20 1 @MOLECULE ASCORBIC ACID 20 20 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0887 1.4881 0.3665 C.2 1 LIG1 0.2437 2 C -0.0112 0.3325 -0.2742 C.2 1 LIG1 0.1863 3 C 1.4070 2.0390 0.0679 C.2 1 LIG1 0.3783 4 C 1.2277 0.0045 -1.0603 C.3 1 LIG1 0.1912 5 O 2.0270 1.1574 -0.7693 O.3 1 LIG1 -0.4450 6 C 1.9487 -1.2837 -0.6023 C.3 1 LIG1 0.1222 7 O 1.8736 3.0972 0.4843 O.2 1 LIG1 -0.2414 8 O -0.8081 2.1034 1.1473 O.2 1 LIG1 -0.4988 9 O -1.0335 -0.5318 -0.3309 O.2 1 LIG1 -0.5042 10 O 1.1294 -2.3991 -0.8964 O.3 1 LIG1 -0.3854 11 O 3.9984 -2.5617 -0.7322 O.3 1 LIG1 -0.3923 12 C 3.2854 -1.5004 -1.3343 C.3 1 LIG1 0.0741 13 H 0.9987 -0.0246 -2.1262 H 1 LIG1 0.0845 14 H 2.1191 -1.2421 0.4749 H 1 LIG1 0.0658 15 H -0.4166 2.9138 1.4369 H 1 LIG1 0.2925 16 H -0.7325 -1.2909 -0.8099 H 1 LIG1 0.2920 17 H 1.6122 -3.1793 -0.6647 H 1 LIG1 0.2101 18 H 4.8246 -2.6626 -1.1805 H 1 LIG1 0.2095 19 H 3.1299 -1.7078 -2.3939 H 1 LIG1 0.0584 20 H 3.9078 -0.6075 -1.2702 H 1 LIG1 0.0584 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 2 4 1 5 2 9 1 6 3 5 1 7 3 7 2 8 4 6 1 9 4 5 1 10 4 13 1 11 6 10 1 12 6 12 1 13 6 14 1 14 8 15 1 15 9 16 1 16 10 17 1 17 11 12 1 18 11 18 1 19 12 19 1 20 12 20 1 @MOLECULE METOCURINE 96 102 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0744 1.4335 0.4176 C.ar 1 LIG1 0.1704 2 C 0.0812 0.2137 -0.2975 C.ar 1 LIG1 0.1624 3 C 1.2837 2.0993 0.7492 C.ar 1 LIG1 -0.0069 4 C 1.3147 -0.3785 -0.6579 C.ar 1 LIG1 -0.0125 5 C 2.4853 1.5009 0.3152 C.ar 1 LIG1 0.0076 6 C 2.5316 0.2534 -0.3536 C.ar 1 LIG1 -0.0302 7 C 3.7719 2.3103 0.5719 C.3 1 LIG1 0.0107 8 C 3.9004 -0.3991 -0.5187 C.3 1 LIG1 0.0133 9 N 4.9596 1.4288 0.8471 N.4 1 LIG1 0.2449 10 C 5.1284 0.4934 -0.2962 C.3 1 LIG1 -0.0259 11 C 6.2143 2.2174 1.0064 C.3 1 LIG1 -0.0409 12 C 4.7631 0.6804 2.1245 C.3 1 LIG1 -0.0409 13 O -1.1463 -0.3475 -0.5854 O.3 1 LIG1 -0.4914 14 C -1.1783 -1.5793 -1.2911 C.3 1 LIG1 0.0790 15 O -1.1634 1.9469 0.7442 O.3 1 LIG1 -0.4487 16 O -1.7574 1.1709 3.5559 O.3 1 LIG1 -0.4914 17 C -2.2571 0.1955 2.6548 C.3 1 LIG1 0.0790 18 C 1.6868 6.4131 -0.2763 C.ar 1 LIG1 -0.0191 19 C -1.2935 2.8507 1.7687 C.ar 1 LIG1 0.1702 20 C -1.6499 3.4633 4.1006 C.ar 1 LIG1 -0.0160 21 C -1.5709 2.4628 3.1104 C.ar 1 LIG1 0.1621 22 C -1.5033 4.8240 3.7763 C.ar 1 LIG1 -0.0547 23 C -1.2712 5.2125 2.4429 C.ar 1 LIG1 -0.0380 24 C -1.1602 4.2182 1.4498 C.ar 1 LIG1 -0.0123 25 O -0.4039 6.9121 -1.4760 O.3 1 LIG1 -0.4517 26 C -1.0828 6.6844 2.0965 C.3 1 LIG1 0.0202 27 C -1.9542 7.2466 0.9255 C.3 1 LIG1 0.0143 28 C -3.5531 8.9872 1.7961 C.3 1 LIG1 -0.0259 29 N -3.3950 7.5925 1.2472 N.4 1 LIG1 0.2450 30 C -2.2349 9.7360 2.0532 C.3 1 LIG1 0.0135 31 C -1.3251 9.6935 0.8432 C.ar 1 LIG1 -0.0266 32 C -1.2250 8.4223 0.2487 C.ar 1 LIG1 0.0499 33 C -0.6225 10.7606 0.2665 C.ar 1 LIG1 -0.0122 34 C -0.4760 8.1684 -0.9248 C.ar 1 LIG1 0.1822 35 C 0.1584 10.5681 -0.8893 C.ar 1 LIG1 0.1655 36 C 0.1937 9.2828 -1.5092 C.ar 1 LIG1 0.2046 37 C 2.7526 5.5218 -0.0513 C.ar 1 LIG1 -0.0549 38 C 2.8559 4.3320 -0.7998 C.ar 1 LIG1 -0.0415 39 C 1.8894 4.0481 -1.7871 C.ar 1 LIG1 -0.0549 40 C 0.6956 6.1156 -1.2426 C.ar 1 LIG1 0.1286 41 C 0.8123 4.9303 -1.9964 C.ar 1 LIG1 -0.0191 42 O 0.8950 9.1221 -2.6822 O.3 1 LIG1 -0.4885 43 O 0.8010 11.6989 -1.3513 O.3 1 LIG1 -0.4913 44 C 2.0114 11.5610 -2.0805 C.3 1 LIG1 0.0790 45 C 0.1800 8.5600 -3.7748 C.3 1 LIG1 0.0791 46 C -4.1838 7.4992 -0.0169 C.3 1 LIG1 -0.0409 47 C -4.0116 6.6285 2.1999 C.3 1 LIG1 -0.0409 48 C 4.0139 3.3792 -0.5479 C.3 1 LIG1 0.0200 49 H 1.2918 3.0464 1.2675 H 1 LIG1 0.0660 50 H 1.3547 -1.3376 -1.1511 H 1 LIG1 0.0658 51 H 3.6049 2.8778 1.4898 H 1 LIG1 0.0908 52 H 3.9372 -1.2391 0.1759 H 1 LIG1 0.0365 53 H 3.9551 -0.8422 -1.5136 H 1 LIG1 0.0365 54 H 6.0064 -0.1369 -0.1443 H 1 LIG1 0.0818 55 H 5.3329 1.0502 -1.2099 H 1 LIG1 0.0818 56 H 6.0875 3.0199 1.7348 H 1 LIG1 0.0778 57 H 7.0330 1.5856 1.3551 H 1 LIG1 0.0778 58 H 6.5533 2.6587 0.0688 H 1 LIG1 0.0778 59 H 4.7233 1.3645 2.9737 H 1 LIG1 0.0778 60 H 3.8424 0.0980 2.1470 H 1 LIG1 0.0778 61 H 5.5853 -0.0141 2.3039 H 1 LIG1 0.0778 62 H -2.2152 -1.8758 -1.4483 H 1 LIG1 0.0660 63 H -0.7089 -1.4906 -2.2717 H 1 LIG1 0.0660 64 H -0.6910 -2.3749 -0.7259 H 1 LIG1 0.0660 65 H -2.7404 -0.5981 3.2243 H 1 LIG1 0.0660 66 H -3.0011 0.6024 1.9684 H 1 LIG1 0.0660 67 H -1.4472 -0.2635 2.0906 H 1 LIG1 0.0660 68 H 1.6388 7.3165 0.3128 H 1 LIG1 0.0654 69 H -1.8393 3.1819 5.1263 H 1 LIG1 0.0655 70 H -1.5719 5.5659 4.5585 H 1 LIG1 0.0621 71 H -0.9490 4.4919 0.4273 H 1 LIG1 0.0658 72 H -1.1915 7.2817 2.9989 H 1 LIG1 0.0372 73 H -0.0311 6.7730 1.8313 H 1 LIG1 0.0372 74 H -2.0042 6.4438 0.1932 H 1 LIG1 0.0909 75 H -4.1314 9.6001 1.1020 H 1 LIG1 0.0818 76 H -4.1411 8.9901 2.7155 H 1 LIG1 0.0818 77 H -2.4573 10.7787 2.2831 H 1 LIG1 0.0365 78 H -1.7129 9.3544 2.9283 H 1 LIG1 0.0365 79 H -0.6794 11.7422 0.7143 H 1 LIG1 0.0658 80 H 3.4923 5.7571 0.6999 H 1 LIG1 0.0621 81 H 1.9584 3.1418 -2.3711 H 1 LIG1 0.0621 82 H 0.0647 4.6921 -2.7387 H 1 LIG1 0.0654 83 H 2.5713 12.4941 -2.0192 H 1 LIG1 0.0660 84 H 2.6470 10.7715 -1.6766 H 1 LIG1 0.0660 85 H 1.8166 11.3708 -3.1361 H 1 LIG1 0.0660 86 H 0.5470 8.9968 -4.7033 H 1 LIG1 0.0660 87 H 0.3394 7.4839 -3.8369 H 1 LIG1 0.0660 88 H -0.8920 8.7574 -3.7189 H 1 LIG1 0.0660 89 H -5.2312 7.7595 0.1459 H 1 LIG1 0.0778 90 H -3.7956 8.1732 -0.7822 H 1 LIG1 0.0778 91 H -4.1662 6.4892 -0.4301 H 1 LIG1 0.0778 92 H -5.0771 6.8280 2.3263 H 1 LIG1 0.0778 93 H -3.9196 5.6010 1.8451 H 1 LIG1 0.0778 94 H -3.5634 6.6955 3.1912 H 1 LIG1 0.0778 95 H 4.8730 4.0076 -0.3176 H 1 LIG1 0.0372 96 H 4.2386 2.8989 -1.4994 H 1 LIG1 0.0372 @BOND 1 1 2 ar 2 1 3 ar 3 1 15 1 4 2 4 ar 5 2 13 1 6 3 5 ar 7 3 49 1 8 4 6 ar 9 4 50 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 9 1 14 7 48 1 15 7 51 1 16 8 10 1 17 8 52 1 18 8 53 1 19 9 10 1 20 9 11 1 21 9 12 1 22 10 54 1 23 10 55 1 24 11 56 1 25 11 57 1 26 11 58 1 27 12 59 1 28 12 60 1 29 12 61 1 30 13 14 1 31 14 62 1 32 14 63 1 33 14 64 1 34 15 19 1 35 16 21 1 36 16 17 1 37 17 65 1 38 17 66 1 39 17 67 1 40 18 37 ar 41 18 40 ar 42 18 68 1 43 19 21 ar 44 19 24 ar 45 20 21 ar 46 20 22 ar 47 20 69 1 48 22 23 ar 49 22 70 1 50 23 24 ar 51 23 26 1 52 24 71 1 53 25 34 1 54 25 40 1 55 26 27 1 56 26 72 1 57 26 73 1 58 27 29 1 59 27 32 1 60 27 74 1 61 28 29 1 62 28 30 1 63 28 75 1 64 28 76 1 65 29 46 1 66 29 47 1 67 30 31 1 68 30 77 1 69 30 78 1 70 31 32 ar 71 31 33 ar 72 32 34 ar 73 33 35 ar 74 33 79 1 75 34 36 ar 76 35 36 ar 77 35 43 1 78 36 42 1 79 37 38 ar 80 37 80 1 81 38 39 ar 82 38 48 1 83 39 41 ar 84 39 81 1 85 40 41 ar 86 41 82 1 87 42 45 1 88 43 44 1 89 44 83 1 90 44 84 1 91 44 85 1 92 45 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 46 91 1 98 47 92 1 99 47 93 1 100 47 94 1 101 48 95 1 102 48 96 1 @MOLECULE METOCURINE 96 102 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0170 1.2535 0.4885 C.ar 1 LIG1 0.1704 2 C -0.1035 -0.0598 -0.0175 C.ar 1 LIG1 0.1624 3 C 1.2749 1.9062 0.5585 C.ar 1 LIG1 -0.0069 4 C 1.0613 -0.7653 -0.3922 C.ar 1 LIG1 -0.0125 5 C 2.3991 1.2130 0.0484 C.ar 1 LIG1 0.0076 6 C 2.3198 -0.1441 -0.3557 C.ar 1 LIG1 -0.0302 7 C 3.7452 1.9715 -0.1426 C.3 1 LIG1 0.0107 8 C 3.6344 -0.9017 -0.5004 C.3 1 LIG1 0.0133 9 N 4.9248 1.1278 0.2637 N.4 1 LIG1 0.2449 10 C 4.9135 -0.0682 -0.6234 C.3 1 LIG1 -0.0259 11 C 6.2273 1.8159 0.0291 C.3 1 LIG1 -0.0409 12 C 4.8664 0.7413 1.7028 C.3 1 LIG1 -0.0409 13 O -1.3743 -0.5932 -0.0891 O.3 1 LIG1 -0.4914 14 C -1.5261 -1.9158 -0.5834 C.3 1 LIG1 0.0790 15 O -1.1526 1.8832 0.8569 O.3 1 LIG1 -0.4487 16 O -1.3477 1.2691 3.7344 O.3 1 LIG1 -0.4914 17 C -2.1543 0.3261 3.0462 C.3 1 LIG1 0.0790 18 C 1.8317 6.7051 -0.0894 C.ar 1 LIG1 -0.0191 19 C -1.1497 2.8523 1.8298 C.ar 1 LIG1 0.1702 20 C -1.2346 3.5898 4.1521 C.ar 1 LIG1 -0.0160 21 C -1.2516 2.5401 3.2138 C.ar 1 LIG1 0.1621 22 C -1.1758 4.9309 3.7364 C.ar 1 LIG1 -0.0547 23 C -1.1128 5.2511 2.3660 C.ar 1 LIG1 -0.0380 24 C -1.0792 4.2026 1.4198 C.ar 1 LIG1 -0.0123 25 O -0.0318 7.2418 -1.6049 O.3 1 LIG1 -0.4517 26 C -1.0300 6.7202 1.9581 C.3 1 LIG1 0.0202 27 C -1.8344 7.1978 0.7007 C.3 1 LIG1 0.0143 28 C -3.7571 8.6892 1.3632 C.3 1 LIG1 -0.0259 29 N -3.3388 7.3334 0.8557 N.4 1 LIG1 0.2450 30 C -2.6040 9.5823 1.8464 C.3 1 LIG1 0.0135 31 C -1.5292 9.7090 0.7872 C.ar 1 LIG1 -0.0266 32 C -1.2007 8.4935 0.1546 C.ar 1 LIG1 0.0499 33 C -0.9034 10.8872 0.3527 C.ar 1 LIG1 -0.0122 34 C -0.3017 8.4113 -0.9367 C.ar 1 LIG1 0.1822 35 C 0.0327 10.8603 -0.6985 C.ar 1 LIG1 0.1655 36 C 0.2970 9.6261 -1.3615 C.ar 1 LIG1 0.2046 37 C 2.7473 5.7440 0.3775 C.ar 1 LIG1 -0.0549 38 C 2.8486 4.4832 -0.2456 C.ar 1 LIG1 -0.0415 39 C 2.0549 4.2216 -1.3866 C.ar 1 LIG1 -0.0549 40 C 0.9668 6.4021 -1.1668 C.ar 1 LIG1 0.1286 41 C 1.1083 5.1659 -1.8253 C.ar 1 LIG1 -0.0191 42 O 1.1413 9.5734 -2.4405 O.3 1 LIG1 -0.4885 43 O 0.5904 12.0799 -1.0231 O.3 1 LIG1 -0.4913 44 C 1.8823 12.1133 -1.6110 C.3 1 LIG1 0.0790 45 C 0.4666 9.5540 -3.6889 C.3 1 LIG1 0.0791 46 C -3.9572 7.1318 -0.4875 C.3 1 LIG1 -0.0409 47 C -3.9232 6.2940 1.7480 C.3 1 LIG1 -0.0409 48 C 3.8234 3.4621 0.3452 C.3 1 LIG1 0.0200 49 H 1.3321 2.9103 0.9405 H 1 LIG1 0.0660 50 H 1.0178 -1.7999 -0.6964 H 1 LIG1 0.0658 51 H 3.8345 2.0653 -1.2259 H 1 LIG1 0.0908 52 H 3.7182 -1.5549 0.3690 H 1 LIG1 0.0365 53 H 3.5577 -1.5693 -1.3594 H 1 LIG1 0.0365 54 H 5.7733 -0.7099 -0.4229 H 1 LIG1 0.0818 55 H 5.0231 0.2507 -1.6619 H 1 LIG1 0.0818 56 H 6.4116 2.6137 0.7492 H 1 LIG1 0.0778 57 H 7.0631 1.1220 0.1337 H 1 LIG1 0.0778 58 H 6.2809 2.2405 -0.9747 H 1 LIG1 0.0778 59 H 4.9277 1.6193 2.3468 H 1 LIG1 0.0778 60 H 3.9510 0.2145 1.9705 H 1 LIG1 0.0778 61 H 5.7011 0.0885 1.9623 H 1 LIG1 0.0778 62 H -2.5847 -2.1746 -0.5960 H 1 LIG1 0.0660 63 H -1.1525 -2.0069 -1.6042 H 1 LIG1 0.0660 64 H -1.0183 -2.6398 0.0551 H 1 LIG1 0.0660 65 H -2.6530 -0.3125 3.7750 H 1 LIG1 0.0660 66 H -2.9300 0.7887 2.4340 H 1 LIG1 0.0660 67 H -1.5357 -0.3186 2.4261 H 1 LIG1 0.0660 68 H 1.7768 7.6557 0.4199 H 1 LIG1 0.0654 69 H -1.2906 3.3632 5.2068 H 1 LIG1 0.0655 70 H -1.1785 5.7135 4.4811 H 1 LIG1 0.0621 71 H -0.9966 4.4155 0.3651 H 1 LIG1 0.0658 72 H -1.2726 7.3284 2.8255 H 1 LIG1 0.0372 73 H 0.0287 6.9013 1.7946 H 1 LIG1 0.0372 74 H -1.6742 6.4317 -0.0540 H 1 LIG1 0.0909 75 H -4.2670 9.2436 0.5727 H 1 LIG1 0.0818 76 H -4.4984 8.6078 2.1599 H 1 LIG1 0.0818 77 H -2.9947 10.5780 2.0597 H 1 LIG1 0.0365 78 H -2.1804 9.2356 2.7863 H 1 LIG1 0.0365 79 H -1.1423 11.8267 0.8297 H 1 LIG1 0.0658 80 H 3.3671 5.9759 1.2314 H 1 LIG1 0.0621 81 H 2.1188 3.2812 -1.9116 H 1 LIG1 0.0621 82 H 0.4710 4.9308 -2.6651 H 1 LIG1 0.0654 83 H 2.3228 13.0962 -1.4444 H 1 LIG1 0.0660 84 H 2.5540 11.3754 -1.1698 H 1 LIG1 0.0660 85 H 1.8302 11.9624 -2.6891 H 1 LIG1 0.0660 86 H -0.1285 8.6490 -3.8141 H 1 LIG1 0.0660 87 H 1.1969 9.5875 -4.4971 H 1 LIG1 0.0660 88 H -0.1892 10.4195 -3.7943 H 1 LIG1 0.0660 89 H -5.0416 7.2498 -0.4494 H 1 LIG1 0.0778 90 H -3.5752 7.8499 -1.2150 H 1 LIG1 0.0778 91 H -3.7566 6.1324 -0.8775 H 1 LIG1 0.0778 92 H -5.0126 6.3582 1.7644 H 1 LIG1 0.0778 93 H -3.6746 5.2879 1.4096 H 1 LIG1 0.0778 94 H -3.5891 6.4091 2.7795 H 1 LIG1 0.0778 95 H 3.7185 3.4875 1.4305 H 1 LIG1 0.0372 96 H 4.7950 3.8993 0.1268 H 1 LIG1 0.0372 @BOND 1 1 2 ar 2 1 3 ar 3 1 15 1 4 2 4 ar 5 2 13 1 6 3 5 ar 7 3 49 1 8 4 6 ar 9 4 50 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 9 1 14 7 48 1 15 7 51 1 16 8 10 1 17 8 52 1 18 8 53 1 19 9 10 1 20 9 11 1 21 9 12 1 22 10 54 1 23 10 55 1 24 11 56 1 25 11 57 1 26 11 58 1 27 12 59 1 28 12 60 1 29 12 61 1 30 13 14 1 31 14 62 1 32 14 63 1 33 14 64 1 34 15 19 1 35 16 21 1 36 16 17 1 37 17 65 1 38 17 66 1 39 17 67 1 40 18 37 ar 41 18 40 ar 42 18 68 1 43 19 21 ar 44 19 24 ar 45 20 21 ar 46 20 22 ar 47 20 69 1 48 22 23 ar 49 22 70 1 50 23 24 ar 51 23 26 1 52 24 71 1 53 25 34 1 54 25 40 1 55 26 27 1 56 26 72 1 57 26 73 1 58 27 29 1 59 27 32 1 60 27 74 1 61 28 29 1 62 28 30 1 63 28 75 1 64 28 76 1 65 29 46 1 66 29 47 1 67 30 31 1 68 30 77 1 69 30 78 1 70 31 32 ar 71 31 33 ar 72 32 34 ar 73 33 35 ar 74 33 79 1 75 34 36 ar 76 35 36 ar 77 35 43 1 78 36 42 1 79 37 38 ar 80 37 80 1 81 38 39 ar 82 38 48 1 83 39 41 ar 84 39 81 1 85 40 41 ar 86 41 82 1 87 42 45 1 88 43 44 1 89 44 83 1 90 44 84 1 91 44 85 1 92 45 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 46 91 1 98 47 92 1 99 47 93 1 100 47 94 1 101 48 95 1 102 48 96 1 @MOLECULE METOCURINE 96 102 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1369 1.6546 0.1170 C.ar 1 LIG1 0.1704 2 C 0.1273 0.5223 -0.7299 C.ar 1 LIG1 0.1624 3 C 1.3563 2.1857 0.6206 C.ar 1 LIG1 -0.0069 4 C 1.3446 -0.1226 -1.0505 C.ar 1 LIG1 -0.0125 5 C 2.5531 1.5508 0.2122 C.ar 1 LIG1 0.0076 6 C 2.5701 0.3783 -0.5826 C.ar 1 LIG1 -0.0302 7 C 3.8766 2.2291 0.6363 C.3 1 LIG1 0.0107 8 C 3.8980 -0.3628 -0.7072 C.3 1 LIG1 0.0133 9 N 4.9652 1.2309 0.9200 N.4 1 LIG1 0.2449 10 C 5.1652 0.3973 -0.2942 C.3 1 LIG1 -0.0259 11 C 6.2554 1.8953 1.2601 C.3 1 LIG1 -0.0409 12 C 4.6003 0.3848 2.0954 C.3 1 LIG1 -0.0409 13 O -1.1034 0.0937 -1.1843 O.3 1 LIG1 -0.4914 14 C -1.1541 -1.0473 -2.0281 C.3 1 LIG1 0.0790 15 O -1.0928 2.2240 0.3855 O.3 1 LIG1 -0.4487 16 O -1.8259 1.1083 3.0314 O.3 1 LIG1 -0.4914 17 C -2.4168 0.3114 2.0164 C.3 1 LIG1 0.0790 18 C 2.0528 6.4095 0.2113 C.ar 1 LIG1 -0.0191 19 C -1.2763 2.9960 1.5056 C.ar 1 LIG1 0.1702 20 C -1.7019 3.3094 3.8800 C.ar 1 LIG1 -0.0160 21 C -1.6076 2.4443 2.7731 C.ar 1 LIG1 0.1621 22 C -1.4980 4.6937 3.7394 C.ar 1 LIG1 -0.0547 23 C -1.2134 5.2580 2.4775 C.ar 1 LIG1 -0.0380 24 C -1.1275 4.3919 1.3668 C.ar 1 LIG1 -0.0123 25 O -0.2313 6.7265 -0.5817 O.3 1 LIG1 -0.4517 26 C -0.8525 6.7454 2.3973 C.3 1 LIG1 0.0202 27 C -1.7712 7.8246 1.7113 C.3 1 LIG1 0.0143 28 C -3.8938 9.0383 1.3327 C.3 1 LIG1 -0.0259 29 N -3.2727 7.7606 1.8397 N.4 1 LIG1 0.2450 30 C -2.9310 10.2497 1.3089 C.3 1 LIG1 0.0135 31 C -1.7397 9.9641 0.4046 C.ar 1 LIG1 -0.0266 32 C -1.2672 8.6346 0.4868 C.ar 1 LIG1 0.0499 33 C -1.1999 10.8190 -0.5678 C.ar 1 LIG1 -0.0122 34 C -0.3972 8.0779 -0.4810 C.ar 1 LIG1 0.1822 35 C -0.2326 10.3487 -1.4740 C.ar 1 LIG1 0.1655 36 C 0.1104 8.9668 -1.4682 C.ar 1 LIG1 0.2046 37 C 3.1565 5.5392 0.2791 C.ar 1 LIG1 -0.0549 38 C 3.2289 4.4209 -0.5774 C.ar 1 LIG1 -0.0415 39 C 2.2582 4.2459 -1.5845 C.ar 1 LIG1 -0.0549 40 C 1.0020 6.1362 -0.6896 C.ar 1 LIG1 0.1286 41 C 1.1361 5.0905 -1.6232 C.ar 1 LIG1 -0.0191 42 O 0.8985 8.4466 -2.4619 O.3 1 LIG1 -0.4885 43 O 0.2556 11.2715 -2.3733 O.3 1 LIG1 -0.4913 44 C 1.6155 11.1562 -2.7692 C.3 1 LIG1 0.0790 45 C 0.1657 8.0749 -3.6186 C.3 1 LIG1 0.0791 46 C -3.8203 6.6307 1.0417 C.3 1 LIG1 -0.0409 47 C -3.6813 7.5883 3.2623 C.3 1 LIG1 -0.0409 48 C 4.3005 3.3703 -0.3575 C.3 1 LIG1 0.0200 49 H 1.3769 3.0726 1.2366 H 1 LIG1 0.0660 50 H 1.3632 -1.0251 -1.6421 H 1 LIG1 0.0658 51 H 3.6759 2.7266 1.5875 H 1 LIG1 0.0908 52 H 3.8122 -1.2681 -0.1051 H 1 LIG1 0.0365 53 H 4.0068 -0.7077 -1.7360 H 1 LIG1 0.0365 54 H 5.9754 -0.3165 -0.1353 H 1 LIG1 0.0818 55 H 5.4936 1.0187 -1.1265 H 1 LIG1 0.0818 56 H 6.1231 2.6349 2.0513 H 1 LIG1 0.0778 57 H 6.9900 1.1687 1.6113 H 1 LIG1 0.0778 58 H 6.7102 2.3916 0.4025 H 1 LIG1 0.0778 59 H 4.5315 0.9880 3.0020 H 1 LIG1 0.0778 60 H 3.6431 -0.1235 1.9826 H 1 LIG1 0.0778 61 H 5.3517 -0.3861 2.2731 H 1 LIG1 0.0778 62 H -2.1896 -1.2415 -2.3069 H 1 LIG1 0.0660 63 H -0.5894 -0.8898 -2.9480 H 1 LIG1 0.0660 64 H -0.7785 -1.9359 -1.5191 H 1 LIG1 0.0660 65 H -2.9812 -0.4957 2.4830 H 1 LIG1 0.0660 66 H -3.1102 0.8731 1.3886 H 1 LIG1 0.0660 67 H -1.6527 -0.1506 1.3942 H 1 LIG1 0.0660 68 H 1.9808 7.2258 0.9137 H 1 LIG1 0.0654 69 H -1.9267 2.9032 4.8554 H 1 LIG1 0.0655 70 H -1.5443 5.3170 4.6205 H 1 LIG1 0.0621 71 H -0.9094 4.7638 0.3863 H 1 LIG1 0.0658 72 H 0.1526 6.8190 2.0015 H 1 LIG1 0.0372 73 H -0.7082 7.0536 3.4351 H 1 LIG1 0.0372 74 H -1.5316 8.5888 2.4521 H 1 LIG1 0.0909 75 H -4.2374 8.8981 0.3056 H 1 LIG1 0.0818 76 H -4.7940 9.2926 1.8946 H 1 LIG1 0.0818 77 H -3.4590 11.1217 0.9213 H 1 LIG1 0.0365 78 H -2.5956 10.5212 2.3108 H 1 LIG1 0.0365 79 H -1.5428 11.8413 -0.6346 H 1 LIG1 0.0658 80 H 3.9123 5.6977 1.0344 H 1 LIG1 0.0621 81 H 2.3134 3.4018 -2.2565 H 1 LIG1 0.0621 82 H 0.3358 4.8832 -2.3183 H 1 LIG1 0.0654 83 H 1.9919 12.1424 -3.0405 H 1 LIG1 0.0660 84 H 2.2496 10.7722 -1.9684 H 1 LIG1 0.0660 85 H 1.7188 10.5187 -3.6469 H 1 LIG1 0.0660 86 H 0.8459 7.6646 -4.3647 H 1 LIG1 0.0660 87 H -0.5784 7.3115 -3.3868 H 1 LIG1 0.0660 88 H -0.3415 8.9332 -4.0613 H 1 LIG1 0.0660 89 H -4.9088 6.6855 0.9867 H 1 LIG1 0.0778 90 H -3.4348 6.6446 0.0210 H 1 LIG1 0.0778 91 H -3.5855 5.6614 1.4756 H 1 LIG1 0.0778 92 H -4.7677 7.5540 3.3582 H 1 LIG1 0.0778 93 H -3.3071 6.6632 3.6922 H 1 LIG1 0.0778 94 H -3.3242 8.4120 3.8823 H 1 LIG1 0.0778 95 H 5.1837 3.9025 -0.0071 H 1 LIG1 0.0372 96 H 4.5561 2.9645 -1.3356 H 1 LIG1 0.0372 @BOND 1 1 2 ar 2 1 3 ar 3 1 15 1 4 2 4 ar 5 2 13 1 6 3 5 ar 7 3 49 1 8 4 6 ar 9 4 50 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 9 1 14 7 48 1 15 7 51 1 16 8 10 1 17 8 52 1 18 8 53 1 19 9 10 1 20 9 11 1 21 9 12 1 22 10 54 1 23 10 55 1 24 11 56 1 25 11 57 1 26 11 58 1 27 12 59 1 28 12 60 1 29 12 61 1 30 13 14 1 31 14 62 1 32 14 63 1 33 14 64 1 34 15 19 1 35 16 21 1 36 16 17 1 37 17 65 1 38 17 66 1 39 17 67 1 40 18 37 ar 41 18 40 ar 42 18 68 1 43 19 21 ar 44 19 24 ar 45 20 21 ar 46 20 22 ar 47 20 69 1 48 22 23 ar 49 22 70 1 50 23 24 ar 51 23 26 1 52 24 71 1 53 25 34 1 54 25 40 1 55 26 27 1 56 26 72 1 57 26 73 1 58 27 29 1 59 27 32 1 60 27 74 1 61 28 29 1 62 28 30 1 63 28 75 1 64 28 76 1 65 29 46 1 66 29 47 1 67 30 31 1 68 30 77 1 69 30 78 1 70 31 32 ar 71 31 33 ar 72 32 34 ar 73 33 35 ar 74 33 79 1 75 34 36 ar 76 35 36 ar 77 35 43 1 78 36 42 1 79 37 38 ar 80 37 80 1 81 38 39 ar 82 38 48 1 83 39 41 ar 84 39 81 1 85 40 41 ar 86 41 82 1 87 42 45 1 88 43 44 1 89 44 83 1 90 44 84 1 91 44 85 1 92 45 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 46 91 1 98 47 92 1 99 47 93 1 100 47 94 1 101 48 95 1 102 48 96 1 @MOLECULE METOCURINE 96 102 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0651 0.7943 0.6589 C.ar 1 LIG1 0.1704 2 C -0.0067 -0.5945 0.4192 C.ar 1 LIG1 0.1624 3 C 1.0811 1.6235 0.4894 C.ar 1 LIG1 -0.0069 4 C 1.2164 -1.1787 0.0332 C.ar 1 LIG1 -0.0125 5 C 2.2848 1.0132 0.0449 C.ar 1 LIG1 0.0076 6 C 2.3629 -0.3929 -0.1567 C.ar 1 LIG1 -0.0302 7 C 3.5158 1.9294 -0.2827 C.3 1 LIG1 0.0107 8 C 3.7268 -0.9930 -0.4391 C.3 1 LIG1 0.0133 9 N 4.8438 1.2240 -0.1460 N.4 1 LIG1 0.2449 10 C 4.7788 -0.0231 -0.9514 C.3 1 LIG1 -0.0259 11 C 5.9659 2.0200 -0.7327 C.3 1 LIG1 -0.0409 12 C 5.1715 0.9350 1.2799 C.3 1 LIG1 -0.0409 13 O -1.1722 -1.3126 0.5964 O.3 1 LIG1 -0.4914 14 C -1.1434 -2.7160 0.3817 C.3 1 LIG1 0.0790 15 O -1.3092 1.2731 1.0241 O.3 1 LIG1 -0.4487 16 O -1.7235 1.4773 3.9911 O.3 1 LIG1 -0.4914 17 C -1.9512 0.1653 3.5049 C.3 1 LIG1 0.0790 18 C 2.0450 6.8346 -0.1117 C.ar 1 LIG1 -0.0191 19 C -1.4582 2.4578 1.6994 C.ar 1 LIG1 0.1702 20 C -1.7670 3.8123 3.7031 C.ar 1 LIG1 -0.0160 21 C -1.6502 2.5374 3.1098 C.ar 1 LIG1 0.1621 22 C -1.7097 4.9890 2.9342 C.ar 1 LIG1 -0.0547 23 C -1.5652 4.9053 1.5354 C.ar 1 LIG1 -0.0380 24 C -1.4605 3.6386 0.9315 C.ar 1 LIG1 -0.0123 25 O 0.0827 7.5186 -1.4313 O.3 1 LIG1 -0.4517 26 C -1.3100 6.1236 0.6658 C.3 1 LIG1 0.0202 27 C -1.9557 7.5037 0.9480 C.3 1 LIG1 0.0143 28 C -3.8934 9.0454 0.9842 C.3 1 LIG1 -0.0259 29 N -3.4406 7.6338 0.7025 N.4 1 LIG1 0.2450 30 C -2.8471 9.9073 1.7260 C.3 1 LIG1 0.0135 31 C -1.5550 9.9641 0.9270 C.ar 1 LIG1 -0.0266 32 C -1.1791 8.7227 0.3644 C.ar 1 LIG1 0.0499 33 C -0.8270 11.1174 0.6015 C.ar 1 LIG1 -0.0122 34 C -0.1688 8.6220 -0.6437 C.ar 1 LIG1 0.1822 35 C 0.2512 11.0505 -0.2964 C.ar 1 LIG1 0.1655 36 C 0.5299 9.8191 -0.9518 C.ar 1 LIG1 0.2046 37 C 2.8288 5.7604 0.3527 C.ar 1 LIG1 -0.0549 38 C 2.6861 4.4657 -0.1938 C.ar 1 LIG1 -0.0415 39 C 1.7995 4.2819 -1.2794 C.ar 1 LIG1 -0.0549 40 C 1.0768 6.6158 -1.1189 C.ar 1 LIG1 0.1286 41 C 1.0026 5.3493 -1.7319 C.ar 1 LIG1 -0.0191 42 O 1.4744 9.7557 -1.9433 O.3 1 LIG1 -0.4885 43 O 0.9226 12.2316 -0.5271 O.3 1 LIG1 -0.4913 44 C 2.3227 12.1661 -0.7605 C.3 1 LIG1 0.0790 45 C 0.9600 10.0761 -3.2262 C.3 1 LIG1 0.0791 46 C -3.7656 7.2955 -0.7113 C.3 1 LIG1 -0.0409 47 C -4.2199 6.7214 1.5848 C.3 1 LIG1 -0.0409 48 C 3.5176 3.3354 0.4185 C.3 1 LIG1 0.0200 49 H 1.0071 2.6803 0.6736 H 1 LIG1 0.0660 50 H 1.3065 -2.2439 -0.1152 H 1 LIG1 0.0658 51 H 3.4371 2.1216 -1.3529 H 1 LIG1 0.0908 52 H 4.0740 -1.4780 0.4739 H 1 LIG1 0.0365 53 H 3.6042 -1.7966 -1.1662 H 1 LIG1 0.0365 54 H 5.7431 -0.5343 -0.9619 H 1 LIG1 0.0818 55 H 4.5578 0.2248 -1.9917 H 1 LIG1 0.0818 56 H 6.2758 2.8625 -0.1168 H 1 LIG1 0.0778 57 H 6.8641 1.4101 -0.8428 H 1 LIG1 0.0778 58 H 5.7135 2.4011 -1.7234 H 1 LIG1 0.0778 59 H 5.3668 1.8516 1.8375 H 1 LIG1 0.0778 60 H 4.3648 0.4175 1.7989 H 1 LIG1 0.0778 61 H 6.0662 0.3153 1.3556 H 1 LIG1 0.0778 62 H -2.1378 -3.1261 0.5575 H 1 LIG1 0.0660 63 H -0.8644 -2.9576 -0.6448 H 1 LIG1 0.0660 64 H -0.4573 -3.2105 1.0706 H 1 LIG1 0.0660 65 H -2.2551 -0.4720 4.3351 H 1 LIG1 0.0660 66 H -2.7491 0.1319 2.7620 H 1 LIG1 0.0660 67 H -1.0380 -0.2609 3.0923 H 1 LIG1 0.0660 68 H 2.1352 7.7953 0.3731 H 1 LIG1 0.0654 69 H -1.8873 3.8886 4.7739 H 1 LIG1 0.0655 70 H -1.7508 5.9430 3.4368 H 1 LIG1 0.0621 71 H -1.3106 3.5637 -0.1360 H 1 LIG1 0.0658 72 H -1.4096 5.8491 -0.3827 H 1 LIG1 0.0372 73 H -0.2610 6.2552 0.8976 H 1 LIG1 0.0372 74 H -1.8068 7.6152 2.0214 H 1 LIG1 0.0909 75 H -4.1150 9.5584 0.0461 H 1 LIG1 0.0818 76 H -4.8330 9.0676 1.5386 H 1 LIG1 0.0818 77 H -3.2314 10.9211 1.8442 H 1 LIG1 0.0365 78 H -2.6577 9.5376 2.7346 H 1 LIG1 0.0365 79 H -1.1043 12.0677 1.0339 H 1 LIG1 0.0658 80 H 3.5207 5.9287 1.1652 H 1 LIG1 0.0621 81 H 1.6678 3.3175 -1.7445 H 1 LIG1 0.0621 82 H 0.2706 5.1727 -2.5063 H 1 LIG1 0.0654 83 H 2.7802 13.1036 -0.4450 H 1 LIG1 0.0660 84 H 2.7997 11.3626 -0.1968 H 1 LIG1 0.0660 85 H 2.5411 12.0413 -1.8208 H 1 LIG1 0.0660 86 H 1.7607 10.0238 -3.9637 H 1 LIG1 0.0660 87 H 0.1803 9.3749 -3.5265 H 1 LIG1 0.0660 88 H 0.5481 11.0860 -3.2485 H 1 LIG1 0.0660 89 H -4.8224 7.4695 -0.9204 H 1 LIG1 0.0778 90 H -3.1873 7.9007 -1.4110 H 1 LIG1 0.0778 91 H -3.5676 6.2473 -0.9366 H 1 LIG1 0.0778 92 H -5.2932 6.8737 1.4599 H 1 LIG1 0.0778 93 H -4.0416 5.6723 1.3551 H 1 LIG1 0.0778 94 H -3.9855 6.8891 2.6369 H 1 LIG1 0.0778 95 H 3.2322 3.2186 1.4648 H 1 LIG1 0.0372 96 H 4.5123 3.7657 0.4625 H 1 LIG1 0.0372 @BOND 1 1 2 ar 2 1 3 ar 3 1 15 1 4 2 4 ar 5 2 13 1 6 3 5 ar 7 3 49 1 8 4 6 ar 9 4 50 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 9 1 14 7 48 1 15 7 51 1 16 8 10 1 17 8 52 1 18 8 53 1 19 9 10 1 20 9 11 1 21 9 12 1 22 10 54 1 23 10 55 1 24 11 56 1 25 11 57 1 26 11 58 1 27 12 59 1 28 12 60 1 29 12 61 1 30 13 14 1 31 14 62 1 32 14 63 1 33 14 64 1 34 15 19 1 35 16 21 1 36 16 17 1 37 17 65 1 38 17 66 1 39 17 67 1 40 18 37 ar 41 18 40 ar 42 18 68 1 43 19 21 ar 44 19 24 ar 45 20 21 ar 46 20 22 ar 47 20 69 1 48 22 23 ar 49 22 70 1 50 23 24 ar 51 23 26 1 52 24 71 1 53 25 34 1 54 25 40 1 55 26 27 1 56 26 72 1 57 26 73 1 58 27 29 1 59 27 32 1 60 27 74 1 61 28 29 1 62 28 30 1 63 28 75 1 64 28 76 1 65 29 46 1 66 29 47 1 67 30 31 1 68 30 77 1 69 30 78 1 70 31 32 ar 71 31 33 ar 72 32 34 ar 73 33 35 ar 74 33 79 1 75 34 36 ar 76 35 36 ar 77 35 43 1 78 36 42 1 79 37 38 ar 80 37 80 1 81 38 39 ar 82 38 48 1 83 39 41 ar 84 39 81 1 85 40 41 ar 86 41 82 1 87 42 45 1 88 43 44 1 89 44 83 1 90 44 84 1 91 44 85 1 92 45 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 46 91 1 98 47 92 1 99 47 93 1 100 47 94 1 101 48 95 1 102 48 96 1 @MOLECULE METHOXAMINE 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1085 1.7990 0.0848 C.ar 1 LIG1 0.0274 2 C -0.0623 0.2780 0.0554 C.3 1 LIG1 0.0985 3 C 1.4100 2.3574 0.0466 C.ar 1 LIG1 0.1260 4 C -1.0203 2.6492 0.1631 C.ar 1 LIG1 -0.0108 5 C 1.5529 3.7666 0.0788 C.ar 1 LIG1 -0.0161 6 H 0.6751 -0.1176 -0.6443 H 1 LIG1 0.0660 7 C -0.8730 4.0567 0.1971 C.ar 1 LIG1 0.1207 8 O -1.3228 -0.1272 -0.4479 O.3 1 LIG1 -0.3855 9 C 0.1660 -0.3610 1.4479 C.3 1 LIG1 0.0326 10 C 0.4232 4.6005 0.1521 C.ar 1 LIG1 -0.0165 11 O 2.4809 1.4885 -0.0162 O.3 1 LIG1 -0.4947 12 O -1.9228 4.9469 0.2741 O.3 1 LIG1 -0.4951 13 C -0.8981 0.0229 2.4914 C.3 1 LIG1 -0.0472 14 C 3.7929 2.0311 -0.0468 C.3 1 LIG1 0.0788 15 C -3.2426 4.4248 0.3217 C.3 1 LIG1 0.0788 16 N 0.3237 -1.8219 1.3561 N.3 1 LIG1 -0.3251 17 H -2.0025 2.2057 0.2034 H 1 LIG1 0.0659 18 H 2.5232 4.2381 0.0503 H 1 LIG1 0.0655 19 H 1.1136 0.0333 1.8164 H 1 LIG1 0.0484 20 H 0.5538 5.6724 0.1769 H 1 LIG1 0.0655 21 H -1.9762 0.0561 0.2090 H 1 LIG1 0.2103 22 H -0.6562 -0.4013 3.4663 H 1 LIG1 0.0246 23 H -0.9625 1.1034 2.6190 H 1 LIG1 0.0246 24 H -1.8872 -0.3411 2.2127 H 1 LIG1 0.0246 25 H 4.5166 1.2175 -0.0930 H 1 LIG1 0.0660 26 H 3.9454 2.6574 -0.9268 H 1 LIG1 0.0660 27 H 4.0063 2.6104 0.8525 H 1 LIG1 0.0660 28 H -3.9534 5.2491 0.3790 H 1 LIG1 0.0660 29 H -3.4767 3.8498 -0.5753 H 1 LIG1 0.0660 30 H -3.3924 3.7990 1.2025 H 1 LIG1 0.0660 31 H 0.5834 -2.2126 2.2606 H 1 LIG1 0.1185 32 H 1.0652 -2.0612 0.6993 H 1 LIG1 0.1185 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 6 1 5 2 8 1 6 2 9 1 7 3 5 ar 8 3 11 1 9 4 7 ar 10 4 17 1 11 5 10 ar 12 5 18 1 13 7 10 ar 14 7 12 1 15 8 21 1 16 9 13 1 17 9 16 1 18 9 19 1 19 10 20 1 20 11 14 1 21 12 15 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE METHOXAMINE 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0021 1.7284 0.0392 C.ar 1 LIG1 0.0274 2 C -0.1349 0.2050 -0.0811 C.3 1 LIG1 0.0985 3 C 1.2580 2.3762 0.1905 C.ar 1 LIG1 0.1260 4 C -1.1819 2.4991 -0.0041 C.ar 1 LIG1 -0.0108 5 C 1.2874 3.7899 0.2908 C.ar 1 LIG1 -0.0161 6 H -1.0597 0.0124 -0.6270 H 1 LIG1 0.0660 7 C -1.1466 3.9098 0.0990 C.ar 1 LIG1 0.1207 8 O 0.8624 -0.3982 -0.8822 O.3 1 LIG1 -0.3855 9 C -0.2403 -0.5403 1.2749 C.3 1 LIG1 0.0326 10 C 0.1004 4.5417 0.2446 C.ar 1 LIG1 -0.0165 11 O 2.3997 1.6020 0.2397 O.3 1 LIG1 -0.4947 12 O -2.2610 4.7204 0.0669 O.3 1 LIG1 -0.4951 13 C 0.9983 -0.3816 2.1720 C.3 1 LIG1 -0.0472 14 C 3.6532 2.2414 0.4296 C.3 1 LIG1 0.0788 15 C -3.5335 4.1043 -0.0665 C.3 1 LIG1 0.0788 16 N -1.4597 -0.1657 2.0115 N.3 1 LIG1 -0.3251 17 H -2.1218 1.9802 -0.1138 H 1 LIG1 0.0659 18 H 2.2142 4.3302 0.4062 H 1 LIG1 0.0655 19 H -0.3176 -1.6027 1.0400 H 1 LIG1 0.0484 20 H 0.1482 5.6178 0.3244 H 1 LIG1 0.0655 21 H 0.8525 0.0150 -1.7318 H 1 LIG1 0.2103 22 H 0.9147 -1.0017 3.0647 H 1 LIG1 0.0246 23 H 1.9070 -0.6849 1.6516 H 1 LIG1 0.0246 24 H 1.1280 0.6494 2.5018 H 1 LIG1 0.0246 25 H 4.4386 1.4865 0.4606 H 1 LIG1 0.0660 26 H 3.8830 2.9216 -0.3915 H 1 LIG1 0.0660 27 H 3.6841 2.7867 1.3739 H 1 LIG1 0.0660 28 H -4.3065 4.8726 -0.0697 H 1 LIG1 0.0660 29 H -3.6132 3.5530 -1.0044 H 1 LIG1 0.0660 30 H -3.7406 3.4321 0.7673 H 1 LIG1 0.0660 31 H -1.5357 -0.7049 2.8728 H 1 LIG1 0.1185 32 H -2.2898 -0.3687 1.4566 H 1 LIG1 0.1185 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 6 1 5 2 8 1 6 2 9 1 7 3 5 ar 8 3 11 1 9 4 7 ar 10 4 17 1 11 5 10 ar 12 5 18 1 13 7 10 ar 14 7 12 1 15 8 21 1 16 9 13 1 17 9 16 1 18 9 19 1 19 10 20 1 20 11 14 1 21 12 15 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE METHOXAMINE 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0357 1.7743 0.0157 C.ar 1 LIG1 0.0274 2 C -0.1252 0.2470 -0.0082 C.3 1 LIG1 0.0985 3 C 1.2207 2.4274 0.0856 C.ar 1 LIG1 0.1260 4 C -1.2266 2.5360 -0.0118 C.ar 1 LIG1 -0.0108 5 C 1.2524 3.8439 0.1115 C.ar 1 LIG1 -0.0161 6 H 0.8465 -0.1643 -0.2817 H 1 LIG1 0.0660 7 C -1.1898 3.9505 0.0162 C.ar 1 LIG1 0.1207 8 O -1.0325 -0.1983 -1.0000 O.3 1 LIG1 -0.3855 9 C -0.5661 -0.3622 1.3472 C.3 1 LIG1 0.0326 10 C 0.0612 4.5903 0.0754 C.ar 1 LIG1 -0.0165 11 O 2.3576 1.6461 0.1345 O.3 1 LIG1 -0.4947 12 O -2.3066 4.7581 -0.0090 O.3 1 LIG1 -0.4951 13 C 0.1463 0.2636 2.5594 C.3 1 LIG1 -0.0472 14 C 3.6203 2.2891 0.2274 C.3 1 LIG1 0.0788 15 C -3.5818 4.1361 -0.0692 C.3 1 LIG1 0.0788 16 N -0.3788 -1.8225 1.3529 N.3 1 LIG1 -0.3251 17 H -2.1688 2.0117 -0.0503 H 1 LIG1 0.0659 18 H 2.1827 4.3883 0.1622 H 1 LIG1 0.0655 19 H -1.6283 -0.1495 1.4754 H 1 LIG1 0.0484 20 H 0.1086 5.6692 0.0974 H 1 LIG1 0.0655 21 H -1.8990 0.0967 -0.7679 H 1 LIG1 0.2103 22 H -0.1589 -0.2222 3.4866 H 1 LIG1 0.0246 23 H 1.2293 0.1655 2.4749 H 1 LIG1 0.0246 24 H -0.0864 1.3232 2.6660 H 1 LIG1 0.0246 25 H 4.4053 1.5340 0.2637 H 1 LIG1 0.0660 26 H 3.8114 2.9208 -0.6411 H 1 LIG1 0.0660 27 H 3.6975 2.8876 1.1361 H 1 LIG1 0.0660 28 H -4.3557 4.9034 -0.0844 H 1 LIG1 0.0660 29 H -3.6920 3.5391 -0.9755 H 1 LIG1 0.0660 30 H -3.7597 3.5061 0.8034 H 1 LIG1 0.0660 31 H -0.7825 -2.2340 2.1930 H 1 LIG1 0.1185 32 H -0.8513 -2.2405 0.5520 H 1 LIG1 0.1185 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 6 1 5 2 8 1 6 2 9 1 7 3 5 ar 8 3 11 1 9 4 7 ar 10 4 17 1 11 5 10 ar 12 5 18 1 13 7 10 ar 14 7 12 1 15 8 21 1 16 9 13 1 17 9 16 1 18 9 19 1 19 10 20 1 20 11 14 1 21 12 15 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE METHOXAMINE 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1679 1.7760 -0.0232 C.ar 1 LIG1 0.0274 2 C -0.5114 0.2913 -0.1896 C.3 1 LIG1 0.0985 3 C 1.1716 2.2487 0.0035 C.ar 1 LIG1 0.1260 4 C -1.2374 2.6900 0.1083 C.ar 1 LIG1 -0.0108 5 C 1.3997 3.6392 0.1577 C.ar 1 LIG1 -0.0161 6 H -1.5142 0.2457 -0.6167 H 1 LIG1 0.0660 7 C -1.0037 4.0767 0.2651 C.ar 1 LIG1 0.1207 8 O 0.2729 -0.3846 -1.1529 O.3 1 LIG1 -0.3855 9 C -0.5332 -0.5286 1.1262 C.3 1 LIG1 0.0326 10 C 0.3247 4.5363 0.2857 C.ar 1 LIG1 -0.0165 11 O 2.1966 1.3310 -0.1140 O.3 1 LIG1 -0.4947 12 O -1.9973 5.0224 0.4012 O.3 1 LIG1 -0.4951 13 C -1.8108 -0.2668 1.9383 C.3 1 LIG1 -0.0472 14 C 3.5377 1.7953 -0.0653 C.3 1 LIG1 0.0788 15 C -3.3471 4.5809 0.3962 C.3 1 LIG1 0.0788 16 N 0.6600 -0.3101 1.9605 N.3 1 LIG1 -0.3251 17 H -2.2440 2.3011 0.0896 H 1 LIG1 0.0659 18 H 2.3972 4.0498 0.1843 H 1 LIG1 0.0655 19 H -0.5683 -1.5827 0.8471 H 1 LIG1 0.0484 20 H 0.5232 5.5915 0.4039 H 1 LIG1 0.0655 21 H 0.1973 0.0755 -1.9746 H 1 LIG1 0.2103 22 H -1.8512 -0.9048 2.8216 H 1 LIG1 0.0246 23 H -1.8638 0.7685 2.2766 H 1 LIG1 0.0246 24 H -2.7043 -0.4711 1.3479 H 1 LIG1 0.0246 25 H 4.2142 0.9466 -0.1644 H 1 LIG1 0.0660 26 H 3.7518 2.4839 -0.8837 H 1 LIG1 0.0660 27 H 3.7574 2.2814 0.8862 H 1 LIG1 0.0660 28 H -4.0068 5.4398 0.5185 H 1 LIG1 0.0660 29 H -3.6054 4.0989 -0.5476 H 1 LIG1 0.0660 30 H -3.5449 3.8936 1.2199 H 1 LIG1 0.0660 31 H 0.6937 -0.9838 2.7239 H 1 LIG1 0.1185 32 H 1.5036 -0.4384 1.4022 H 1 LIG1 0.1185 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 6 1 5 2 8 1 6 2 9 1 7 3 5 ar 8 3 11 1 9 4 7 ar 10 4 17 1 11 5 10 ar 12 5 18 1 13 7 10 ar 14 7 12 1 15 8 21 1 16 9 13 1 17 9 16 1 18 9 19 1 19 10 20 1 20 11 14 1 21 12 15 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2911 1.6350 0.1596 N.am 1 LIG1 -0.1583 2 C 0.2011 0.4446 -0.3717 C.2 1 LIG1 0.2538 3 C 2.5230 1.3429 -0.1215 C.2 1 LIG1 0.2342 4 C 1.6855 0.0213 -0.0398 C.3 1 LIG1 0.1308 5 N 1.9328 2.5038 0.1947 N.am 1 LIG1 -0.2662 6 C 0.5667 2.5694 0.4188 C.2 1 LIG1 0.1496 7 S 0.0015 4.1497 1.0922 S.3 1 LIG1 -0.1101 8 O -0.5189 -0.3155 -1.0170 O.2 1 LIG1 -0.2725 9 O 3.7146 1.3197 -0.4288 O.2 1 LIG1 -0.2743 10 C 1.7897 -0.5400 1.4375 C.3 1 LIG1 -0.0211 11 C 1.6239 -2.3364 -1.2477 C.2 1 LIG1 -0.0897 12 C 2.2606 -0.9603 -1.1248 C.3 1 LIG1 -0.0122 13 C 0.9582 -2.7750 -2.3271 C.2 1 LIG1 -0.1026 14 C 0.7759 -1.6500 1.8404 C.3 1 LIG1 -0.0493 15 C 3.2176 -0.9746 1.8460 C.3 1 LIG1 -0.0610 16 C 0.3756 -1.6023 3.3254 C.3 1 LIG1 -0.0556 17 C -0.6171 -2.7081 3.7007 C.3 1 LIG1 -0.0653 18 H 2.4909 3.3438 0.2392 H 1 LIG1 0.1565 19 H -1.2979 3.8437 1.1460 H 1 LIG1 0.1096 20 H 1.5544 0.3058 2.0862 H 1 LIG1 0.0313 21 H 1.7384 -3.0027 -0.4088 H 1 LIG1 0.0567 22 H 2.2009 -0.4804 -2.1037 H 1 LIG1 0.0322 23 H 3.3241 -1.1363 -0.9610 H 1 LIG1 0.0322 24 H 0.8232 -2.1487 -3.1967 H 1 LIG1 0.0532 25 H 0.5375 -3.7694 -2.3530 H 1 LIG1 0.0532 26 H -0.1411 -1.5956 1.2578 H 1 LIG1 0.0268 27 H 1.1958 -2.6327 1.6313 H 1 LIG1 0.0268 28 H 3.2590 -1.2582 2.8971 H 1 LIG1 0.0233 29 H 3.5553 -1.8361 1.2702 H 1 LIG1 0.0233 30 H 3.9503 -0.1796 1.7160 H 1 LIG1 0.0233 31 H 1.2588 -1.6912 3.9577 H 1 LIG1 0.0263 32 H -0.0704 -0.6334 3.5532 H 1 LIG1 0.0263 33 H -0.8849 -2.6479 4.7558 H 1 LIG1 0.0230 34 H -1.5361 -2.6268 3.1196 H 1 LIG1 0.0230 35 H -0.1925 -3.6962 3.5213 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.7034 2.6598 0.4737 N.am 1 LIG1 -0.1583 2 C 2.4738 1.5455 0.1487 C.2 1 LIG1 0.2538 3 C 0.3669 0.3661 -0.5548 C.2 1 LIG1 0.2342 4 C 1.7841 0.1273 0.0689 C.3 1 LIG1 0.1308 5 N -0.2352 1.5469 -0.3646 N.am 1 LIG1 -0.2662 6 C 0.4346 2.6052 0.2256 C.2 1 LIG1 0.1496 7 S -0.6193 4.0227 0.6132 S.3 1 LIG1 -0.1101 8 O 3.6946 1.6280 0.0115 O.2 1 LIG1 -0.2725 9 O -0.2165 -0.5244 -1.1704 O.2 1 LIG1 -0.2743 10 C 1.6680 -0.4484 1.5420 C.3 1 LIG1 -0.0211 11 C 2.2227 -2.2141 -1.0930 C.2 1 LIG1 -0.0897 12 C 2.6549 -0.7707 -0.8861 C.3 1 LIG1 -0.0122 13 C 1.7969 -2.7237 -2.2590 C.2 1 LIG1 -0.1026 14 C 0.5623 -1.5190 1.7910 C.3 1 LIG1 -0.0493 15 C 3.0314 -0.9016 2.1183 C.3 1 LIG1 -0.0610 16 C 0.3853 -1.9307 3.2638 C.3 1 LIG1 -0.0556 17 C -0.8250 -2.8479 3.4739 C.3 1 LIG1 -0.0653 18 H -1.1849 1.6697 -0.6838 H 1 LIG1 0.1565 19 H 0.3410 4.8005 1.1209 H 1 LIG1 0.1096 20 H 1.3683 0.3913 2.1719 H 1 LIG1 0.0313 21 H 2.2854 -2.8661 -0.2361 H 1 LIG1 0.0567 22 H 2.7057 -0.2969 -1.8685 H 1 LIG1 0.0322 23 H 3.6884 -0.8203 -0.5422 H 1 LIG1 0.0322 24 H 1.7242 -2.1115 -3.1460 H 1 LIG1 0.0532 25 H 1.5129 -3.7625 -2.3398 H 1 LIG1 0.0532 26 H -0.4043 -1.1363 1.4662 H 1 LIG1 0.0268 27 H 0.7410 -2.4133 1.1993 H 1 LIG1 0.0268 28 H 2.9854 -1.0367 3.1982 H 1 LIG1 0.0233 29 H 3.3571 -1.8468 1.6848 H 1 LIG1 0.0233 30 H 3.8186 -0.1699 1.9429 H 1 LIG1 0.0233 31 H 1.2746 -2.4497 3.6207 H 1 LIG1 0.0263 32 H 0.2708 -1.0412 3.8843 H 1 LIG1 0.0263 33 H -0.9216 -3.1291 4.5227 H 1 LIG1 0.0230 34 H -1.7508 -2.3552 3.1758 H 1 LIG1 0.0230 35 H -0.7298 -3.7646 2.8913 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.7918 2.3385 -0.1743 N.am 1 LIG1 -0.1583 2 C 0.6513 1.0842 0.4116 C.2 1 LIG1 0.2538 3 C 3.0786 0.6292 -0.2490 C.2 1 LIG1 0.2342 4 C 1.7254 -0.0447 0.1546 C.3 1 LIG1 0.1308 5 N 3.0976 1.9120 -0.6243 N.am 1 LIG1 -0.2662 6 C 1.9469 2.6764 -0.6449 C.2 1 LIG1 0.1496 7 S 2.1638 4.3081 -1.3939 S.3 1 LIG1 -0.1101 8 O -0.3416 0.8115 1.0840 O.2 1 LIG1 -0.2725 9 O 4.1191 -0.0279 -0.2609 O.2 1 LIG1 -0.2743 10 C 1.9852 -0.9207 1.4550 C.3 1 LIG1 -0.0211 11 C -0.1212 -1.3528 -1.2217 C.2 1 LIG1 -0.0897 12 C 1.3322 -0.9112 -1.0934 C.3 1 LIG1 -0.0122 13 C -0.5193 -2.6196 -1.4155 C.2 1 LIG1 -0.1026 14 C 0.8785 -1.9470 1.8254 C.3 1 LIG1 -0.0493 15 C 2.3734 -0.0651 2.6905 C.3 1 LIG1 -0.0610 16 C 1.2256 -2.8782 3.0013 C.3 1 LIG1 -0.0556 17 C 0.1852 -3.9873 3.1948 C.3 1 LIG1 -0.0653 18 H 3.9712 2.3165 -0.9279 H 1 LIG1 0.1565 19 H 0.9066 4.7281 -1.2265 H 1 LIG1 0.1096 20 H 2.8575 -1.5422 1.2475 H 1 LIG1 0.0313 21 H -0.8751 -0.5813 -1.1701 H 1 LIG1 0.0567 22 H 1.5470 -0.3643 -2.0137 H 1 LIG1 0.0322 23 H 1.9662 -1.7987 -1.1307 H 1 LIG1 0.0322 24 H 0.1933 -3.4285 -1.4847 H 1 LIG1 0.0532 25 H -1.5674 -2.8636 -1.5071 H 1 LIG1 0.0532 26 H -0.0671 -1.4528 2.0408 H 1 LIG1 0.0268 27 H 0.7010 -2.5949 0.9721 H 1 LIG1 0.0268 28 H 2.8010 -0.6787 3.4825 H 1 LIG1 0.0233 29 H 3.1257 0.6882 2.4596 H 1 LIG1 0.0233 30 H 1.5104 0.4522 3.1099 H 1 LIG1 0.0233 31 H 2.2038 -3.3314 2.8369 H 1 LIG1 0.0263 32 H 1.2958 -2.3079 3.9273 H 1 LIG1 0.0263 33 H 0.4517 -4.6273 4.0361 H 1 LIG1 0.0230 34 H -0.8023 -3.5700 3.3939 H 1 LIG1 0.0230 35 H 0.1106 -4.6180 2.3084 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.5320 1.0078 -1.6774 N.am 1 LIG1 -0.1583 2 C 1.9569 -0.1093 -1.0807 C.2 1 LIG1 0.2538 3 C 1.4684 1.3995 0.9484 C.2 1 LIG1 0.2342 4 C 1.2556 -0.0188 0.3313 C.3 1 LIG1 0.1308 5 N 2.1203 2.3404 0.2607 N.am 1 LIG1 -0.2662 6 C 2.5876 2.1168 -1.0182 C.2 1 LIG1 0.1496 7 S 3.3473 3.5692 -1.7823 S.3 1 LIG1 -0.1101 8 O 1.9763 -1.2025 -1.6463 O.2 1 LIG1 -0.2725 9 O 1.0189 1.6632 2.0623 O.2 1 LIG1 -0.2743 10 C 1.8566 -1.1393 1.2774 C.3 1 LIG1 -0.0211 11 C -0.7506 -1.5381 -0.3829 C.2 1 LIG1 -0.0897 12 C -0.2859 -0.1768 0.1121 C.3 1 LIG1 -0.0122 13 C -1.3905 -1.7483 -1.5431 C.2 1 LIG1 -0.1026 14 C 1.1297 -1.3248 2.6425 C.3 1 LIG1 -0.0493 15 C 3.3808 -0.9791 1.5147 C.3 1 LIG1 -0.0610 16 C 1.3998 -2.6589 3.3672 C.3 1 LIG1 -0.0556 17 C 0.8018 -3.8858 2.6644 C.3 1 LIG1 -0.0653 18 H 2.2381 3.2508 0.6805 H 1 LIG1 0.1565 19 H 3.6613 2.9910 -2.9450 H 1 LIG1 0.1096 20 H 1.7436 -2.0821 0.7446 H 1 LIG1 0.0313 21 H -0.5475 -2.3811 0.2609 H 1 LIG1 0.0567 22 H -0.8442 0.0495 1.0205 H 1 LIG1 0.0322 23 H -0.6221 0.5723 -0.6078 H 1 LIG1 0.0322 24 H -1.6158 -0.9343 -2.2165 H 1 LIG1 0.0532 25 H -1.6968 -2.7420 -1.8350 H 1 LIG1 0.0532 26 H 1.4122 -0.5160 3.3160 H 1 LIG1 0.0268 27 H 0.0514 -1.2435 2.5263 H 1 LIG1 0.0268 28 H 3.6043 -0.0991 2.1181 H 1 LIG1 0.0233 29 H 3.7984 -1.8405 2.0336 H 1 LIG1 0.0233 30 H 3.9415 -0.8898 0.5849 H 1 LIG1 0.0233 31 H 2.4663 -2.8082 3.5296 H 1 LIG1 0.0263 32 H 0.9616 -2.5965 4.3638 H 1 LIG1 0.0263 33 H 0.9402 -4.7810 3.2709 H 1 LIG1 0.0230 34 H -0.2685 -3.7622 2.4977 H 1 LIG1 0.0230 35 H 1.2740 -4.0718 1.7002 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9342 2.1417 0.1056 N.am 1 LIG1 -0.1583 2 C 0.6224 0.8012 0.3108 C.2 1 LIG1 0.2538 3 C 3.1207 0.3045 0.0956 C.2 1 LIG1 0.2342 4 C 1.6902 -0.3239 0.0143 C.3 1 LIG1 0.1308 5 N 3.2668 1.6330 0.0701 N.am 1 LIG1 -0.2662 6 C 2.1769 2.4789 -0.0040 C.2 1 LIG1 0.1496 7 S 2.6127 4.2165 -0.2511 S.3 1 LIG1 -0.1101 8 O -0.5070 0.4646 0.6621 O.2 1 LIG1 -0.2725 9 O 4.1145 -0.4200 0.1423 O.2 1 LIG1 -0.2743 10 C 1.6150 -1.5048 1.0753 C.3 1 LIG1 -0.0211 11 C 0.1701 -1.0966 -2.0124 C.2 1 LIG1 -0.0897 12 C 1.5680 -0.8287 -1.4666 C.3 1 LIG1 -0.0122 13 C -0.2128 -2.2400 -2.6013 C.2 1 LIG1 -0.1026 14 C 0.4204 -2.4879 0.9268 C.3 1 LIG1 -0.0493 15 C 1.7347 -1.0071 2.5406 C.3 1 LIG1 -0.0610 16 C 0.4571 -3.7001 1.8752 C.3 1 LIG1 -0.0556 17 C -0.6348 -4.7268 1.5531 C.3 1 LIG1 -0.0653 18 H 4.1993 2.0194 0.0742 H 1 LIG1 0.1565 19 H 1.3648 4.6938 -0.2579 H 1 LIG1 0.1096 20 H 2.4913 -2.1333 0.9104 H 1 LIG1 0.0313 21 H -0.5503 -0.2962 -1.9310 H 1 LIG1 0.0567 22 H 2.0067 -0.0989 -2.1501 H 1 LIG1 0.0322 23 H 2.1648 -1.7341 -1.5897 H 1 LIG1 0.0322 24 H 0.4704 -3.0686 -2.7175 H 1 LIG1 0.0532 25 H -1.2187 -2.3613 -2.9752 H 1 LIG1 0.0532 26 H -0.5330 -1.9778 1.0512 H 1 LIG1 0.0268 27 H 0.4240 -2.8947 -0.0802 H 1 LIG1 0.0268 28 H 1.9483 -1.8276 3.2246 H 1 LIG1 0.0233 29 H 2.5437 -0.2900 2.6754 H 1 LIG1 0.0233 30 H 0.8152 -0.5308 2.8811 H 1 LIG1 0.0233 31 H 1.4318 -4.1856 1.8163 H 1 LIG1 0.0263 32 H 0.3298 -3.3762 2.9079 H 1 LIG1 0.0263 33 H -0.5901 -5.5704 2.2422 H 1 LIG1 0.0230 34 H -1.6277 -4.2836 1.6337 H 1 LIG1 0.0230 35 H -0.5230 -5.1182 0.5415 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.7858 1.0340 1.6812 N.am 1 LIG1 -0.1583 2 C 2.3104 -0.1301 1.1293 C.2 1 LIG1 0.2538 3 C 0.8083 0.3204 -0.9072 C.2 1 LIG1 0.2342 4 C 1.7833 -0.7080 -0.2417 C.3 1 LIG1 0.1308 5 N 0.4673 1.4397 -0.2638 N.am 1 LIG1 -0.2662 6 C 0.9348 1.7256 1.0011 C.2 1 LIG1 0.1496 7 S 0.2476 3.2404 1.7102 S.3 1 LIG1 -0.1101 8 O 3.1934 -0.7537 1.7177 O.2 1 LIG1 -0.2725 9 O 0.3208 0.0980 -2.0126 O.2 1 LIG1 -0.2743 10 C 1.0224 -2.0752 0.0024 C.3 1 LIG1 -0.0211 11 C 3.0483 -1.3913 -2.5746 C.2 1 LIG1 -0.0897 12 C 3.0719 -0.8578 -1.1384 C.3 1 LIG1 -0.0122 13 C 2.0628 -1.9618 -3.2881 C.2 1 LIG1 -0.1026 14 C -0.2318 -2.0210 0.9290 C.3 1 LIG1 -0.0493 15 C 1.9196 -3.2866 0.3435 C.3 1 LIG1 -0.0610 16 C -0.0058 -2.1588 2.4494 C.3 1 LIG1 -0.0556 17 C -1.3220 -2.1237 3.2336 C.3 1 LIG1 -0.0653 18 H -0.1769 2.0756 -0.7106 H 1 LIG1 0.1565 19 H 0.9049 3.1842 2.8720 H 1 LIG1 0.1096 20 H 0.5793 -2.3452 -0.9502 H 1 LIG1 0.0313 21 H 3.9991 -1.2910 -3.0777 H 1 LIG1 0.0567 22 H 3.5376 0.1264 -1.2180 H 1 LIG1 0.0322 23 H 3.8168 -1.4682 -0.6270 H 1 LIG1 0.0322 24 H 1.0666 -2.1259 -2.9202 H 1 LIG1 0.0532 25 H 2.2561 -2.2820 -4.3012 H 1 LIG1 0.0532 26 H -0.8117 -1.1191 0.7354 H 1 LIG1 0.0268 27 H -0.8901 -2.8388 0.6320 H 1 LIG1 0.0268 28 H 1.3213 -4.1935 0.4347 H 1 LIG1 0.0233 29 H 2.6550 -3.4785 -0.4370 H 1 LIG1 0.0233 30 H 2.4566 -3.1602 1.2822 H 1 LIG1 0.0233 31 H 0.5047 -3.0957 2.6714 H 1 LIG1 0.0263 32 H 0.6326 -1.3639 2.8272 H 1 LIG1 0.0263 33 H -1.1394 -2.2279 4.3033 H 1 LIG1 0.0230 34 H -1.8483 -1.1817 3.0767 H 1 LIG1 0.0230 35 H -1.9849 -2.9341 2.9292 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0318 1.6256 0.2591 N.am 1 LIG1 -0.1583 2 C 0.3229 0.5351 -0.5325 C.2 1 LIG1 0.2538 3 C 2.7080 0.8748 0.1434 C.2 1 LIG1 0.2342 4 C 1.6608 -0.2370 -0.2062 C.3 1 LIG1 0.1308 5 N 2.2808 2.0104 0.7126 N.am 1 LIG1 -0.2662 6 C 0.9267 2.2805 0.8322 C.2 1 LIG1 0.1496 7 S 0.5463 3.7191 1.8598 S.3 1 LIG1 -0.1101 8 O -0.4216 0.1160 -1.4171 O.2 1 LIG1 -0.2725 9 O 3.9093 0.6995 -0.0590 O.2 1 LIG1 -0.2743 10 C 1.4768 -1.1610 1.0668 C.3 1 LIG1 -0.0211 11 C 1.3705 -2.1570 -2.0091 C.2 1 LIG1 -0.0897 12 C 2.2035 -1.0062 -1.4653 C.3 1 LIG1 -0.0122 13 C 0.7888 -2.1726 -3.2183 C.2 1 LIG1 -0.1026 14 C 0.2500 -2.1189 1.0681 C.3 1 LIG1 -0.0493 15 C 2.7475 -1.9523 1.4588 C.3 1 LIG1 -0.0610 16 C -0.3279 -2.3697 2.4720 C.3 1 LIG1 -0.0556 17 C -1.5298 -3.3207 2.4497 C.3 1 LIG1 -0.0653 18 H 2.9590 2.6877 1.0293 H 1 LIG1 0.1565 19 H -0.7814 3.6668 1.7209 H 1 LIG1 0.1096 20 H 1.3011 -0.4766 1.8988 H 1 LIG1 0.0313 21 H 1.2627 -3.0220 -1.3760 H 1 LIG1 0.0567 22 H 2.3524 -0.2933 -2.2788 H 1 LIG1 0.0322 23 H 3.1927 -1.4201 -1.2679 H 1 LIG1 0.0322 24 H 0.8740 -1.3338 -3.8935 H 1 LIG1 0.0532 25 H 0.2172 -3.0276 -3.5478 H 1 LIG1 0.0532 26 H -0.5612 -1.7433 0.4484 H 1 LIG1 0.0268 27 H 0.5261 -3.0794 0.6358 H 1 LIG1 0.0268 28 H 2.6037 -2.4936 2.3933 H 1 LIG1 0.0233 29 H 3.0112 -2.6897 0.7010 H 1 LIG1 0.0233 30 H 3.6119 -1.3074 1.6105 H 1 LIG1 0.0233 31 H 0.4380 -2.7840 3.1272 H 1 LIG1 0.0263 32 H -0.6341 -1.4220 2.9164 H 1 LIG1 0.0263 33 H -1.9198 -3.4773 3.4556 H 1 LIG1 0.0230 34 H -2.3386 -2.9196 1.8384 H 1 LIG1 0.0230 35 H -1.2539 -4.2947 2.0447 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE THIAMYLAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.4182 2.0101 1.2635 N.am 1 LIG1 -0.1583 2 C 2.9492 0.8658 0.6717 C.2 1 LIG1 0.2538 3 C 0.8816 0.6900 -0.7318 C.2 1 LIG1 0.2342 4 C 1.9695 -0.1733 -0.0027 C.3 1 LIG1 0.1308 5 N 0.5470 1.8790 -0.2130 N.am 1 LIG1 -0.2662 6 C 1.2787 2.4379 0.8228 C.2 1 LIG1 0.1496 7 S 0.5369 3.9231 1.5437 S.3 1 LIG1 -0.1101 8 O 4.1497 0.6022 0.7445 O.2 1 LIG1 -0.2725 9 O 0.3083 0.2832 -1.7409 O.2 1 LIG1 -0.2743 10 C 1.3096 -1.0464 1.1426 C.3 1 LIG1 -0.0211 11 C 2.0482 -2.0327 -1.9135 C.2 1 LIG1 -0.0897 12 C 2.8023 -1.0271 -1.0346 C.3 1 LIG1 -0.0122 13 C 1.6332 -3.2920 -2.1738 C.2 1 LIG1 -0.1026 14 C 0.1102 -1.9494 0.7333 C.3 1 LIG1 -0.0493 15 C 2.3347 -1.8791 1.9511 C.3 1 LIG1 -0.0610 16 C -0.8835 -2.2152 1.8780 C.3 1 LIG1 -0.0556 17 C -2.0617 -3.0912 1.4375 C.3 1 LIG1 -0.0653 18 H -0.2194 2.3911 -0.6239 H 1 LIG1 0.1565 19 H -0.5593 3.9521 0.7814 H 1 LIG1 0.1096 20 H 0.8935 -0.3317 1.8549 H 1 LIG1 0.0313 21 H 2.2299 -2.5226 -0.9743 H 1 LIG1 0.0567 22 H 3.7049 -1.4608 -0.5845 H 1 LIG1 0.0322 23 H 3.2142 -0.3227 -1.7597 H 1 LIG1 0.0322 24 H 1.7425 -4.1678 -1.5351 H 1 LIG1 0.0532 25 H 1.1389 -3.4752 -3.1164 H 1 LIG1 0.0532 26 H 0.4737 -2.9067 0.3627 H 1 LIG1 0.0268 27 H -0.4586 -1.5156 -0.0858 H 1 LIG1 0.0268 28 H 1.8603 -2.3966 2.7837 H 1 LIG1 0.0233 29 H 2.8131 -2.6392 1.3340 H 1 LIG1 0.0233 30 H 3.1208 -1.2645 2.3877 H 1 LIG1 0.0233 31 H -0.3803 -2.6995 2.7142 H 1 LIG1 0.0263 32 H -1.2684 -1.2677 2.2566 H 1 LIG1 0.0263 33 H -2.7501 -3.2615 2.2656 H 1 LIG1 0.0230 34 H -2.6232 -2.6202 0.6302 H 1 LIG1 0.0230 35 H -1.7187 -4.0641 1.0847 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 18 1 12 6 7 1 13 7 19 1 14 10 14 1 15 10 15 1 16 10 20 1 17 11 12 1 18 11 13 2 19 11 21 1 20 12 22 1 21 12 23 1 22 13 24 1 23 13 25 1 24 14 16 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 @MOLECULE LEUCOVORIN 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0654 1.5682 -0.3985 C.ar 0 UNK0 0.1416 2 C -0.0654 0.2473 -0.0898 C.ar 0 UNK0 0.1261 3 N 2.5244 1.2839 -0.3066 N.ar 0 UNK0 -0.1758 4 C 1.4350 2.1558 -0.4259 C.ar 0 UNK0 0.2979 5 N 1.0630 -0.5337 0.0877 N.ar 0 UNK0 -0.3147 6 N -1.0973 2.3736 -0.5577 N.am 0 UNK0 -0.2607 7 C 2.3194 0.0279 -0.0635 C.ar 0 UNK0 0.1951 8 N -1.3249 -0.3131 0.0405 N.pl3 0 UNK0 -0.3270 9 C -4.1123 3.6586 7.8822 C.2 0 UNK0 0.2447 10 N -3.1117 3.3064 8.7098 N.am 1 GLU1 -0.2983 11 C -2.3192 1.9531 0.1613 C.3 0 UNK0 0.0619 12 C -3.7726 2.4790 10.9417 C.2 1 GLU1 0.3253 13 C -1.1667 3.3696 -1.4751 C.2 0 UNK0 0.2073 14 CA -3.0071 3.5500 10.1514 C.3 1 GLU1 0.1209 15 CD -3.0559 6.8648 12.2796 C.2 1 GLU1 0.3048 16 O 1.6381 3.3652 -0.5257 O.2 0 UNK0 -0.2636 17 C -3.9166 3.2813 6.4413 C.ar 0 UNK0 0.0368 18 C -2.5609 0.4429 -0.0377 C.3 0 UNK0 0.0309 19 O -3.3602 1.1859 10.8139 O.3 1 GLU1 -0.4793 20 O -5.1559 4.1942 8.2547 O.2 0 UNK0 -0.2702 21 C -2.1994 2.3484 1.6474 C.3 0 UNK0 0.0296 22 N -3.4755 2.2664 2.3439 N.pl3 0 UNK0 -0.3420 23 OE1 -2.2653 7.7214 11.5719 O.3 1 GLU1 -0.4806 24 OXT -4.7333 2.7671 11.6523 O.2 1 GLU1 -0.2489 25 N 3.3640 -0.8614 0.0686 N.pl3 0 UNK0 -0.3289 26 O -2.1373 4.1063 -1.6500 O.2 0 UNK0 -0.2790 27 OE2 -3.8949 7.2293 13.0996 O.2 1 GLU1 -0.2510 28 CB -3.2910 5.0238 10.5395 C.3 1 GLU1 -0.0140 29 C -2.6324 3.2966 5.8501 C.ar 0 UNK0 -0.0479 30 C -5.0318 2.9439 5.6440 C.ar 0 UNK0 -0.0479 31 C -3.5834 2.6102 3.6991 C.ar 0 UNK0 0.0272 32 CG -2.7757 5.4015 11.9421 C.3 1 GLU1 0.0470 33 C -4.8645 2.6073 4.2869 C.ar 0 UNK0 -0.0401 34 C -2.4660 2.9601 4.4925 C.ar 0 UNK0 -0.0401 35 H 0.9288 -1.5118 0.2954 H 0 UNK0 0.1698 36 H -1.4108 -1.2925 0.2718 H 0 UNK0 0.1475 37 H -2.3297 2.8247 8.2912 H 1 GLU1 0.1498 38 H -3.2029 2.4594 -0.2310 H 0 UNK0 0.0535 39 H -0.2524 3.4334 -2.0838 H 0 UNK0 0.1257 40 HA -1.9554 3.3711 10.3769 H 1 GLU1 0.0614 41 H -2.9886 0.2702 -1.0257 H 0 UNK0 0.0480 42 H -3.2778 0.0567 0.6872 H 0 UNK0 0.0480 43 H -3.8905 0.5934 11.3239 H 1 GLU1 0.2951 44 H -1.4646 1.7155 2.1466 H 0 UNK0 0.0480 45 H -1.8410 3.3763 1.7211 H 0 UNK0 0.0480 46 H -4.3131 2.0918 1.8074 H 0 UNK0 0.1461 47 HE1 -2.4416 8.6250 11.7838 H 1 GLU1 0.2951 48 H 3.2531 -1.8465 0.2575 H 0 UNK0 0.1451 49 H 4.3308 -0.5826 -0.0168 H 0 UNK0 0.1451 50 HB1 -2.8157 5.6771 9.8060 H 1 GLU1 0.0294 51 HB2 -4.3602 5.2328 10.4814 H 1 GLU1 0.0294 52 H -1.7618 3.5720 6.4274 H 0 UNK0 0.0626 53 H -6.0251 2.9369 6.0697 H 0 UNK0 0.0626 54 HG1 -3.2419 4.7780 12.7052 H 1 GLU1 0.0378 55 HG2 -1.7015 5.2258 12.0093 H 1 GLU1 0.0378 56 H -5.7313 2.3472 3.6968 H 0 UNK0 0.0636 57 H -1.4696 2.9804 4.0773 H 0 UNK0 0.0636 @BOND 1 1 2 ar 2 1 4 ar 3 1 6 1 4 2 5 ar 5 2 8 1 6 3 4 ar 7 3 7 ar 8 4 16 2 9 5 7 ar 10 5 35 1 11 6 11 1 12 6 13 am 13 7 25 1 14 8 18 1 15 8 36 1 16 9 17 1 17 9 10 am 18 9 20 2 19 10 14 1 20 10 37 1 21 11 18 1 22 11 21 1 23 11 38 1 24 12 14 1 25 12 19 1 26 12 24 2 27 13 26 2 28 13 39 1 29 14 28 1 30 14 40 1 31 15 32 1 32 15 23 1 33 15 27 2 34 17 29 ar 35 17 30 ar 36 18 41 1 37 18 42 1 38 19 43 1 39 21 22 1 40 21 44 1 41 21 45 1 42 22 31 1 43 22 46 1 44 23 47 1 45 25 48 1 46 25 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 34 ar 51 29 52 1 52 30 33 ar 53 30 53 1 54 31 33 ar 55 31 34 ar 56 32 54 1 57 32 55 1 58 33 56 1 59 34 57 1 @MOLECULE LEUCOVORIN 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6667 0.9621 0.1740 C.ar 0 UNK0 0.1416 2 C -0.2948 1.0617 -0.7933 C.ar 0 UNK0 0.1261 3 N 2.2629 0.3193 -1.6221 N.ar 0 UNK0 -0.1758 4 C 1.9922 0.4064 -0.2514 C.ar 0 UNK0 0.2979 5 N 0.0106 0.8104 -2.1190 N.ar 0 UNK0 -0.3147 6 N 0.3545 1.3112 1.5379 N.am 0 UNK0 -0.2607 7 C 1.3104 0.5093 -2.4765 C.ar 0 UNK0 0.1951 8 N -1.5916 1.3844 -0.4532 N.pl3 0 UNK0 -0.3270 9 C -4.2522 3.3654 7.8899 C.2 0 UNK0 0.2447 10 N -3.3745 3.7188 8.8464 N.am 1 GLU1 -0.2983 11 C -1.0332 1.7277 1.8892 C.3 0 UNK0 0.0619 12 C -3.4368 2.3912 10.9277 C.2 1 GLU1 0.3253 13 C 1.2881 1.4748 2.5137 C.2 0 UNK0 0.2073 14 CA -3.5910 3.7814 10.2947 C.3 1 GLU1 0.1209 15 CD -3.8564 5.9850 12.5749 C.2 1 GLU1 0.3048 16 O 2.8409 -0.0136 0.5332 O.2 0 UNK0 -0.2636 17 C -3.7447 3.4777 6.4805 C.ar 0 UNK0 0.0368 18 C -2.0606 1.1714 0.8940 C.3 0 UNK0 0.0309 19 O -2.2221 1.7815 10.8214 O.3 1 GLU1 -0.4793 20 O -5.4090 3.0097 8.1130 O.2 0 UNK0 -0.2702 21 C -1.1326 3.2768 1.9790 C.3 0 UNK0 0.0296 22 N -2.4288 3.7501 2.4529 N.pl3 0 UNK0 -0.3420 23 OE1 -4.0513 7.2268 12.0468 O.3 1 GLU1 -0.4806 24 OXT -4.3742 1.8347 11.4956 O.2 1 GLU1 -0.2489 25 N 1.5270 0.4177 -3.8346 N.pl3 0 UNK0 -0.3289 26 O 1.0393 1.6594 3.7054 O.2 0 UNK0 -0.2790 27 OE2 -2.9048 5.6889 13.2932 O.2 1 GLU1 -0.2510 28 CB -4.8682 4.5766 10.6850 C.3 1 GLU1 -0.0140 29 C -2.3918 3.2122 6.1677 C.ar 0 UNK0 -0.0479 30 C -4.6336 3.8140 5.4366 C.ar 0 UNK0 -0.0479 31 C -2.8243 3.6470 3.7953 C.ar 0 UNK0 0.0272 32 CG -4.9523 5.0001 12.1674 C.3 1 GLU1 0.0470 33 C -4.1746 3.9029 4.1083 C.ar 0 UNK0 -0.0401 34 C -1.9347 3.3017 4.8386 C.ar 0 UNK0 -0.0401 35 H -0.7258 0.9206 -2.7997 H 0 UNK0 0.1698 36 H -2.2968 1.4183 -1.1754 H 0 UNK0 0.1475 37 H -2.4567 3.9974 8.5322 H 1 GLU1 0.1498 38 H -1.2963 1.3046 2.8605 H 0 UNK0 0.0535 39 H 2.3146 1.4916 2.1308 H 0 UNK0 0.1257 40 HA -2.7363 4.3514 10.6584 H 1 GLU1 0.0614 41 H -3.0455 1.6192 1.0256 H 0 UNK0 0.0480 42 H -2.1801 0.0980 1.0463 H 0 UNK0 0.0480 43 H -2.2170 0.9296 11.2296 H 1 GLU1 0.2951 44 H -0.3529 3.6948 2.6152 H 0 UNK0 0.0480 45 H -0.9617 3.7092 0.9927 H 0 UNK0 0.0480 46 H -3.1206 3.9999 1.7608 H 0 UNK0 0.1461 47 HE1 -3.3729 7.8330 12.3014 H 1 GLU1 0.2951 48 H 0.8149 0.5580 -4.5357 H 0 UNK0 0.1451 49 H 2.4310 0.2005 -4.2285 H 0 UNK0 0.1451 50 HB1 -4.9376 5.4708 10.0636 H 1 GLU1 0.0294 51 HB2 -5.7579 3.9913 10.4521 H 1 GLU1 0.0294 52 H -1.6901 2.9324 6.9400 H 0 UNK0 0.0626 53 H -5.6748 4.0105 5.6487 H 0 UNK0 0.0626 54 HG1 -5.9183 5.4699 12.3554 H 1 GLU1 0.0378 55 HG2 -4.9094 4.1294 12.8219 H 1 GLU1 0.0378 56 H -4.8718 4.1665 3.3263 H 0 UNK0 0.0636 57 H -0.8939 3.1002 4.6426 H 0 UNK0 0.0636 @BOND 1 1 2 ar 2 1 4 ar 3 1 6 1 4 2 5 ar 5 2 8 1 6 3 4 ar 7 3 7 ar 8 4 16 2 9 5 7 ar 10 5 35 1 11 6 11 1 12 6 13 am 13 7 25 1 14 8 18 1 15 8 36 1 16 9 17 1 17 9 10 am 18 9 20 2 19 10 14 1 20 10 37 1 21 11 18 1 22 11 21 1 23 11 38 1 24 12 14 1 25 12 19 1 26 12 24 2 27 13 26 2 28 13 39 1 29 14 28 1 30 14 40 1 31 15 32 1 32 15 23 1 33 15 27 2 34 17 29 ar 35 17 30 ar 36 18 41 1 37 18 42 1 38 19 43 1 39 21 22 1 40 21 44 1 41 21 45 1 42 22 31 1 43 22 46 1 44 23 47 1 45 25 48 1 46 25 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 34 ar 51 29 52 1 52 30 33 ar 53 30 53 1 54 31 33 ar 55 31 34 ar 56 32 54 1 57 32 55 1 58 33 56 1 59 34 57 1 @MOLECULE LEUCOVORIN 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2349 1.0290 -0.2229 C.ar 0 UNK0 0.1416 2 C 0.0194 0.6850 1.0763 C.ar 0 UNK0 0.1261 3 N 2.0936 0.3351 -0.7554 N.ar 0 UNK0 -0.1758 4 C 0.8235 0.6867 -1.2276 C.ar 0 UNK0 0.2979 5 N 1.2590 0.1943 1.4455 N.ar 0 UNK0 -0.3147 6 N -1.5018 1.6212 -0.5751 N.am 0 UNK0 -0.2607 7 C 2.2672 0.1046 0.5055 C.ar 0 UNK0 0.1951 8 N -0.9691 0.7938 2.0318 N.pl3 0 UNK0 -0.3270 9 C -3.9751 4.4906 7.4147 C.2 0 UNK0 0.2447 10 N -3.3050 3.6239 8.1909 N.am 1 GLU1 -0.2983 11 C -2.5368 1.8140 0.4801 C.3 0 UNK0 0.0619 12 C -3.1894 2.2080 10.1723 C.2 1 GLU1 0.3253 13 C -1.7697 2.1971 -1.7786 C.2 0 UNK0 0.2073 14 CA -3.2757 3.6464 9.6498 C.3 1 GLU1 0.1209 15 CD -3.4163 5.7199 12.1409 C.2 1 GLU1 0.3048 16 O 0.6313 0.6584 -2.4417 O.2 0 UNK0 -0.2636 17 C -3.8920 4.2346 5.9367 C.ar 0 UNK0 0.0368 18 C -2.3568 0.8277 1.6399 C.3 0 UNK0 0.0309 19 O -4.2674 1.3983 9.9709 O.3 1 GLU1 -0.4793 20 O -4.6621 5.4102 7.8594 O.2 0 UNK0 -0.2702 21 C -2.5414 3.2837 0.9820 C.3 0 UNK0 0.0296 22 N -3.7444 3.6171 1.7366 N.pl3 0 UNK0 -0.3420 23 OE1 -3.4660 5.8070 13.5002 O.3 1 GLU1 -0.4806 24 OXT -2.1785 1.7848 10.7292 O.2 1 GLU1 -0.2489 25 N 3.4957 -0.2602 1.0126 N.pl3 0 UNK0 -0.3289 26 O -2.8738 2.6154 -2.1300 O.2 0 UNK0 -0.2790 27 OE2 -4.2474 6.2370 11.3973 O.2 1 GLU1 -0.2510 28 CB -2.1828 4.6256 10.1501 C.3 1 GLU1 -0.0140 29 C -2.7200 3.7034 5.3516 C.ar 0 UNK0 -0.0479 30 C -4.9822 4.5633 5.1028 C.ar 0 UNK0 -0.0479 31 C -3.7457 3.8083 3.1276 C.ar 0 UNK0 0.0272 32 CG -2.1989 4.9200 11.6671 C.3 1 GLU1 0.0470 33 C -4.9097 4.3462 3.7135 C.ar 0 UNK0 -0.0401 34 C -2.6485 3.4879 3.9615 C.ar 0 UNK0 -0.0401 35 H 1.4070 -0.0237 2.4193 H 0 UNK0 0.1698 36 H -0.7762 0.4925 2.9763 H 0 UNK0 0.1475 37 H -2.7948 2.8802 7.7376 H 1 GLU1 0.1498 38 H -3.5196 1.5989 0.0550 H 0 UNK0 0.0535 39 H -0.8816 2.3219 -2.4073 H 0 UNK0 0.1257 40 HA -4.2454 4.0152 9.9859 H 1 GLU1 0.0614 41 H -2.6433 -0.1751 1.3208 H 0 UNK0 0.0480 42 H -2.9881 1.0782 2.4917 H 0 UNK0 0.0480 43 H -4.1294 0.5296 10.3156 H 1 GLU1 0.2951 44 H -1.6272 3.5166 1.5255 H 0 UNK0 0.0480 45 H -2.5399 3.9671 0.1334 H 0 UNK0 0.0480 46 H -4.5563 3.9090 1.2111 H 0 UNK0 0.1461 47 HE1 -4.2121 6.3044 13.7976 H 1 GLU1 0.2951 48 H 3.6764 -0.4492 1.9873 H 0 UNK0 0.1451 49 H 4.3153 -0.3648 0.4321 H 0 UNK0 0.1451 50 HB1 -1.2011 4.2353 9.8782 H 1 GLU1 0.0294 51 HB2 -2.2698 5.5725 9.6148 H 1 GLU1 0.0294 52 H -1.8612 3.4590 5.9598 H 0 UNK0 0.0626 53 H -5.8853 4.9811 5.5244 H 0 UNK0 0.0626 54 HG1 -2.1345 3.9962 12.2419 H 1 GLU1 0.0378 55 HG2 -1.3105 5.4978 11.9233 H 1 GLU1 0.0378 56 H -5.7591 4.6003 3.0962 H 0 UNK0 0.0636 57 H -1.7387 3.0695 3.5615 H 0 UNK0 0.0636 @BOND 1 1 2 ar 2 1 4 ar 3 1 6 1 4 2 5 ar 5 2 8 1 6 3 4 ar 7 3 7 ar 8 4 16 2 9 5 7 ar 10 5 35 1 11 6 11 1 12 6 13 am 13 7 25 1 14 8 18 1 15 8 36 1 16 9 17 1 17 9 10 am 18 9 20 2 19 10 14 1 20 10 37 1 21 11 18 1 22 11 21 1 23 11 38 1 24 12 14 1 25 12 19 1 26 12 24 2 27 13 26 2 28 13 39 1 29 14 28 1 30 14 40 1 31 15 32 1 32 15 23 1 33 15 27 2 34 17 29 ar 35 17 30 ar 36 18 41 1 37 18 42 1 38 19 43 1 39 21 22 1 40 21 44 1 41 21 45 1 42 22 31 1 43 22 46 1 44 23 47 1 45 25 48 1 46 25 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 34 ar 51 29 52 1 52 30 33 ar 53 30 53 1 54 31 33 ar 55 31 34 ar 56 32 54 1 57 32 55 1 58 33 56 1 59 34 57 1 @MOLECULE LEUCOVORIN 57 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5152 0.8116 0.4005 C.ar 0 UNK0 0.1416 2 C -0.0902 1.1508 -0.7724 C.ar 0 UNK0 0.1261 3 N 2.6695 0.6919 -0.8174 N.ar 0 UNK0 -0.1758 4 C 1.9980 0.6571 0.4111 C.ar 0 UNK0 0.2979 5 N 0.6578 1.2409 -1.9333 N.ar 0 UNK0 -0.3147 6 N -0.2534 0.7408 1.5969 N.am 0 UNK0 -0.2607 7 C 2.0151 0.9708 -1.9001 C.ar 0 UNK0 0.1951 8 N -1.4518 1.3992 -0.8047 N.pl3 0 UNK0 -0.3270 9 C -4.3945 3.7423 7.7407 C.2 0 UNK0 0.2447 10 N -3.5258 3.5371 8.7436 N.am 1 GLU1 -0.2983 11 C -1.4819 1.5605 1.6670 C.3 0 UNK0 0.0619 12 C -2.9629 2.4721 10.8635 C.2 1 GLU1 0.3253 13 C -0.0005 -0.1705 2.5687 C.2 0 UNK0 0.2073 14 CA -3.8690 3.4899 10.1614 C.3 1 GLU1 0.1209 15 CD -4.5421 6.4212 12.7035 C.2 1 GLU1 0.3048 16 O 2.6463 0.5246 1.4486 O.2 0 UNK0 -0.2636 17 C -3.7989 3.7593 6.3617 C.ar 0 UNK0 0.0368 18 C -2.3023 1.4129 0.3704 C.3 0 UNK0 0.0309 19 O -3.1125 1.1590 10.5292 O.3 1 GLU1 -0.4793 20 O -5.5938 3.9591 7.9149 O.2 0 UNK0 -0.2702 21 C -1.1020 3.0277 1.9703 C.3 0 UNK0 0.0296 22 N -2.2360 3.8291 2.4137 N.pl3 0 UNK0 -0.3420 23 OE1 -5.4952 7.1804 12.0916 O.3 1 GLU1 -0.4806 24 OXT -2.1118 2.8218 11.6787 O.2 1 GLU1 -0.2489 25 N 2.6397 1.0230 -3.1276 N.pl3 0 UNK0 -0.3289 26 O -0.6132 -0.2615 3.6326 O.2 0 UNK0 -0.2790 27 OE2 -3.7975 6.8403 13.5863 O.2 1 GLU1 -0.2510 28 CB -3.8914 4.9162 10.7590 C.3 1 GLU1 -0.0140 29 C -2.6994 2.9346 6.0308 C.ar 0 UNK0 -0.0479 30 C -4.3643 4.5780 5.3603 C.ar 0 UNK0 -0.0479 31 C -2.7239 3.7756 3.7289 C.ar 0 UNK0 0.0272 32 CG -4.5075 4.9903 12.1700 C.3 1 GLU1 0.0470 33 C -3.8278 4.5880 4.0583 C.ar 0 UNK0 -0.0401 34 C -2.1634 2.9462 4.7286 C.ar 0 UNK0 -0.0401 35 H 0.1732 1.4743 -2.7868 H 0 UNK0 0.1698 36 H -1.8909 1.6454 -1.6804 H 0 UNK0 0.1475 37 H -2.5554 3.3933 8.5060 H 1 GLU1 0.1498 38 H -2.1356 1.2176 2.4701 H 0 UNK0 0.0535 39 H 0.8119 -0.8572 2.2880 H 0 UNK0 0.1257 40 HA -4.8790 3.0845 10.2417 H 1 GLU1 0.0614 41 H -3.0473 2.2038 0.2819 H 0 UNK0 0.0480 42 H -2.8473 0.4686 0.3908 H 0 UNK0 0.0480 43 H -2.5124 0.6014 10.9998 H 1 GLU1 0.2951 44 H -0.3168 3.0732 2.7256 H 0 UNK0 0.0480 45 H -0.6786 3.4941 1.0802 H 0 UNK0 0.0480 46 H -2.6627 4.4634 1.7535 H 0 UNK0 0.1461 47 HE1 -5.5143 8.0643 12.4246 H 1 GLU1 0.2951 48 H 2.1721 1.2355 -3.9962 H 0 UNK0 0.1451 49 H 3.6274 0.8482 -3.2439 H 0 UNK0 0.1451 50 HB1 -2.8798 5.3256 10.7727 H 1 GLU1 0.0294 51 HB2 -4.4657 5.5670 10.0976 H 1 GLU1 0.0294 52 H -2.2579 2.2796 6.7679 H 0 UNK0 0.0626 53 H -5.2127 5.2083 5.5852 H 0 UNK0 0.0626 54 HG1 -5.5243 4.5960 12.1571 H 1 GLU1 0.0378 55 HG2 -3.9443 4.3760 12.8726 H 1 GLU1 0.0378 56 H -4.2739 5.2259 3.3092 H 0 UNK0 0.0636 57 H -1.3230 2.3027 4.5179 H 0 UNK0 0.0636 @BOND 1 1 2 ar 2 1 4 ar 3 1 6 1 4 2 5 ar 5 2 8 1 6 3 4 ar 7 3 7 ar 8 4 16 2 9 5 7 ar 10 5 35 1 11 6 11 1 12 6 13 am 13 7 25 1 14 8 18 1 15 8 36 1 16 9 17 1 17 9 10 am 18 9 20 2 19 10 14 1 20 10 37 1 21 11 18 1 22 11 21 1 23 11 38 1 24 12 14 1 25 12 19 1 26 12 24 2 27 13 26 2 28 13 39 1 29 14 28 1 30 14 40 1 31 15 32 1 32 15 23 1 33 15 27 2 34 17 29 ar 35 17 30 ar 36 18 41 1 37 18 42 1 38 19 43 1 39 21 22 1 40 21 44 1 41 21 45 1 42 22 31 1 43 22 46 1 44 23 47 1 45 25 48 1 46 25 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 34 ar 51 29 52 1 52 30 33 ar 53 30 53 1 54 31 33 ar 55 31 34 ar 56 32 54 1 57 32 55 1 58 33 56 1 59 34 57 1 @MOLECULE LEVONORDEFRIN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0443 1.2855 1.1474 C.ar 1 LIG1 -0.0140 2 C 0.1626 0.2946 0.1465 C.ar 1 LIG1 -0.0109 3 C -0.9868 -0.2292 -0.4765 C.ar 1 LIG1 0.1586 4 C 1.2797 1.8632 1.8335 C.3 1 LIG1 0.0951 5 C -2.2657 0.2317 -0.1023 C.ar 1 LIG1 0.1582 6 C -1.2398 1.7405 1.5181 C.ar 1 LIG1 -0.0524 7 C -2.3899 1.2173 0.8961 C.ar 1 LIG1 -0.0162 8 C 1.9048 3.0886 1.1199 C.3 1 LIG1 0.0324 9 O -0.8613 -1.1835 -1.4436 O.3 1 LIG1 -0.5033 10 N 2.1479 2.8555 -0.3151 N.3 1 LIG1 -0.3251 11 O 2.2904 0.9034 2.0684 O.3 1 LIG1 -0.3856 12 O -3.3824 -0.2745 -0.7048 O.3 1 LIG1 -0.5033 13 C 1.0592 4.3554 1.3217 C.3 1 LIG1 -0.0472 14 H 1.1363 -0.0641 -0.1526 H 1 LIG1 0.0659 15 H 0.9724 2.1762 2.8325 H 1 LIG1 0.0659 16 H -1.3471 2.4968 2.2819 H 1 LIG1 0.0622 17 H -3.3656 1.5763 1.1891 H 1 LIG1 0.0655 18 H 2.8621 3.2919 1.6020 H 1 LIG1 0.0484 19 H -1.7059 -1.4465 -1.7782 H 1 LIG1 0.2923 20 H 2.5706 3.6777 -0.7437 H 1 LIG1 0.1185 21 H 2.7972 2.0825 -0.4500 H 1 LIG1 0.1185 22 H 2.6119 0.6006 1.2336 H 1 LIG1 0.2103 23 H -4.1840 0.1049 -0.3785 H 1 LIG1 0.2923 24 H 1.5524 5.2279 0.8923 H 1 LIG1 0.0246 25 H 0.0811 4.2644 0.8484 H 1 LIG1 0.0246 26 H 0.8997 4.5599 2.3807 H 1 LIG1 0.0246 @BOND 1 1 2 ar 2 1 4 1 3 1 6 ar 4 2 3 ar 5 2 14 1 6 3 9 1 7 3 5 ar 8 4 8 1 9 4 11 1 10 4 15 1 11 5 7 ar 12 5 12 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 10 1 17 8 13 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE LEVONORDEFRIN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0402 1.4303 0.9570 C.ar 1 LIG1 -0.0140 2 C -0.0370 0.0978 0.4912 C.ar 1 LIG1 -0.0109 3 C -1.1802 -0.4395 -0.1320 C.ar 1 LIG1 0.1586 4 C 1.2014 2.0098 1.6236 C.3 1 LIG1 0.0951 5 C -2.3356 0.3528 -0.2935 C.ar 1 LIG1 0.1582 6 C -1.1997 2.2199 0.7923 C.ar 1 LIG1 -0.0524 7 C -2.3433 1.6832 0.1696 C.ar 1 LIG1 -0.0162 8 C 1.9316 3.0638 0.7536 C.3 1 LIG1 0.0324 9 O -1.1681 -1.7280 -0.5804 O.3 1 LIG1 -0.5033 10 N 3.2498 3.3906 1.3221 N.3 1 LIG1 -0.3251 11 O 0.8728 2.6168 2.8586 O.3 1 LIG1 -0.3856 12 O -3.4456 -0.1659 -0.8978 O.3 1 LIG1 -0.5033 13 C 2.0839 2.6407 -0.7184 C.3 1 LIG1 -0.0472 14 H 0.8444 -0.5161 0.6072 H 1 LIG1 0.0659 15 H 1.8870 1.1879 1.8364 H 1 LIG1 0.0659 16 H -1.2132 3.2420 1.1418 H 1 LIG1 0.0622 17 H -3.2236 2.2974 0.0491 H 1 LIG1 0.0655 18 H 1.3224 3.9688 0.7509 H 1 LIG1 0.0484 19 H -1.9942 -1.9618 -0.9773 H 1 LIG1 0.2923 20 H 3.6773 4.1629 0.8134 H 1 LIG1 0.1185 21 H 3.1440 3.6898 2.2910 H 1 LIG1 0.1185 22 H 0.5157 1.9540 3.4297 H 1 LIG1 0.2103 23 H -4.1598 0.4503 -0.9535 H 1 LIG1 0.2923 24 H 2.6204 1.6952 -0.8043 H 1 LIG1 0.0246 25 H 1.1183 2.5238 -1.2106 H 1 LIG1 0.0246 26 H 2.6390 3.3891 -1.2849 H 1 LIG1 0.0246 @BOND 1 1 2 ar 2 1 4 1 3 1 6 ar 4 2 3 ar 5 2 14 1 6 3 9 1 7 3 5 ar 8 4 8 1 9 4 11 1 10 4 15 1 11 5 7 ar 12 5 12 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 10 1 17 8 13 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE LEVONORDEFRIN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1209 1.2287 1.0308 C.ar 1 LIG1 -0.0140 2 C 0.0730 0.2468 0.0149 C.ar 1 LIG1 -0.0109 3 C -1.1638 -0.1739 -0.5116 C.ar 1 LIG1 0.1586 4 C 1.4522 1.6985 1.6134 C.3 1 LIG1 0.0951 5 C -2.3649 0.3815 -0.0251 C.ar 1 LIG1 0.1582 6 C -1.0865 1.7789 1.5134 C.ar 1 LIG1 -0.0524 7 C -2.3239 1.3585 0.9885 C.ar 1 LIG1 -0.0162 8 C 2.0768 2.9076 0.8714 C.3 1 LIG1 0.0324 9 O -1.1981 -1.1196 -1.4945 O.3 1 LIG1 -0.5033 10 N 1.2550 4.1210 1.0148 N.3 1 LIG1 -0.3251 11 O 2.4099 0.6613 1.6946 O.3 1 LIG1 -0.3856 12 O -3.5659 -0.0247 -0.5340 O.3 1 LIG1 -0.5033 13 C 2.3704 2.6311 -0.6137 C.3 1 LIG1 -0.0472 14 H 0.9844 -0.1852 -0.3710 H 1 LIG1 0.0659 15 H 1.2656 1.9937 2.6471 H 1 LIG1 0.0659 16 H -1.0667 2.5310 2.2884 H 1 LIG1 0.0622 17 H -3.2389 1.7901 1.3669 H 1 LIG1 0.0655 18 H 3.0364 3.1081 1.3499 H 1 LIG1 0.0484 19 H -2.0865 -1.3104 -1.7568 H 1 LIG1 0.2923 20 H 1.7110 4.9163 0.5698 H 1 LIG1 0.1185 21 H 1.1337 4.3572 1.9986 H 1 LIG1 0.1185 22 H 2.6376 0.3967 0.8168 H 1 LIG1 0.2103 23 H -4.3035 0.4126 -0.1370 H 1 LIG1 0.2923 24 H 2.8943 3.4720 -1.0689 H 1 LIG1 0.0246 25 H 3.0010 1.7512 -0.7409 H 1 LIG1 0.0246 26 H 1.4545 2.4717 -1.1833 H 1 LIG1 0.0246 @BOND 1 1 2 ar 2 1 4 1 3 1 6 ar 4 2 3 ar 5 2 14 1 6 3 9 1 7 3 5 ar 8 4 8 1 9 4 11 1 10 4 15 1 11 5 7 ar 12 5 12 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 10 1 17 8 13 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE LEVONORDEFRIN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0054 1.4215 0.9587 C.ar 1 LIG1 -0.0140 2 C -0.0499 0.0423 0.6612 C.ar 1 LIG1 -0.0109 3 C -1.1419 -0.5001 -0.0439 C.ar 1 LIG1 0.1586 4 C 1.1847 1.9927 1.7252 C.3 1 LIG1 0.0951 5 C -2.2014 0.3340 -0.4559 C.ar 1 LIG1 0.1582 6 C -1.0718 2.2516 0.5451 C.ar 1 LIG1 -0.0524 7 C -2.1644 1.7106 -0.1600 C.ar 1 LIG1 -0.0162 8 C 2.3393 2.5114 0.8319 C.3 1 LIG1 0.0324 9 O -1.1731 -1.8342 -0.3280 O.3 1 LIG1 -0.5033 10 N 1.8778 3.4495 -0.2060 N.3 1 LIG1 -0.3251 11 O 0.8238 3.0119 2.6367 O.3 1 LIG1 -0.3856 12 O -3.2619 -0.1890 -1.1402 O.3 1 LIG1 -0.5033 13 C 3.1384 1.3602 0.2023 C.3 1 LIG1 -0.0472 14 H 0.7579 -0.6044 0.9716 H 1 LIG1 0.0659 15 H 1.5782 1.1919 2.3531 H 1 LIG1 0.0659 16 H -1.0527 3.3097 0.7616 H 1 LIG1 0.0622 17 H -2.9711 2.3573 -0.4725 H 1 LIG1 0.0655 18 H 3.0378 3.0384 1.4834 H 1 LIG1 0.0484 19 H -1.9565 -2.0657 -0.8048 H 1 LIG1 0.2923 20 H 2.6705 3.8451 -0.7090 H 1 LIG1 0.1185 21 H 1.3763 4.2254 0.2246 H 1 LIG1 0.1185 22 H 0.2142 2.6500 3.2615 H 1 LIG1 0.2103 23 H -3.9110 0.4585 -1.3690 H 1 LIG1 0.2923 24 H 4.0002 1.7377 -0.3488 H 1 LIG1 0.0246 25 H 3.5127 0.6759 0.9640 H 1 LIG1 0.0246 26 H 2.5295 0.7835 -0.4945 H 1 LIG1 0.0246 @BOND 1 1 2 ar 2 1 4 1 3 1 6 ar 4 2 3 ar 5 2 14 1 6 3 9 1 7 3 5 ar 8 4 8 1 9 4 11 1 10 4 15 1 11 5 7 ar 12 5 12 1 13 6 7 ar 14 6 16 1 15 7 17 1 16 8 10 1 17 8 13 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE METARAMINOL 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2505 1.8090 -0.7696 C.ar 1 LIG1 -0.0142 2 C 0.5499 0.3838 -1.2229 C.3 1 LIG1 0.0951 3 C 0.7362 2.3083 0.4609 C.ar 1 LIG1 -0.0145 4 C -0.5766 -0.6028 -0.8263 C.3 1 LIG1 0.0324 5 C 0.4427 3.6269 0.8604 C.ar 1 LIG1 0.1172 6 N -0.4837 -1.8639 -1.5816 N.3 1 LIG1 -0.3251 7 O 1.7957 -0.0840 -0.7387 O.3 1 LIG1 -0.3856 8 O 0.9153 4.0972 2.0508 O.3 1 LIG1 -0.5068 9 C -0.5338 2.6469 -1.5917 C.ar 1 LIG1 -0.0559 10 C -0.8267 3.9654 -1.1930 C.ar 1 LIG1 -0.0580 11 C -0.3384 4.4566 0.0326 C.ar 1 LIG1 -0.0202 12 C -0.6776 -0.8637 0.6869 C.3 1 LIG1 -0.0472 13 H 0.6289 0.4061 -2.3110 H 1 LIG1 0.0659 14 H 1.3306 1.6801 1.1084 H 1 LIG1 0.0658 15 H -1.5150 -0.1316 -1.1214 H 1 LIG1 0.0484 16 H -1.2798 -2.4653 -1.3750 H 1 LIG1 0.1185 17 H -0.4914 -1.6845 -2.5845 H 1 LIG1 0.1185 18 H 2.4778 0.4693 -1.0868 H 1 LIG1 0.2103 19 H 0.6620 4.9905 2.2252 H 1 LIG1 0.2921 20 H -0.9155 2.2793 -2.5331 H 1 LIG1 0.0621 21 H -1.4272 4.6003 -1.8278 H 1 LIG1 0.0619 22 H -0.5669 5.4686 0.3334 H 1 LIG1 0.0654 23 H -1.5162 -1.5225 0.9135 H 1 LIG1 0.0246 24 H 0.2254 -1.3363 1.0745 H 1 LIG1 0.0246 25 H -0.8355 0.0602 1.2427 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 9 ar 4 2 4 1 5 2 7 1 6 2 13 1 7 3 5 ar 8 3 14 1 9 4 6 1 10 4 12 1 11 4 15 1 12 5 8 1 13 5 11 ar 14 6 16 1 15 6 17 1 16 7 18 1 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 11 ar 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE METARAMINOL 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1466 1.7749 -0.6225 C.ar 1 LIG1 -0.0142 2 C -0.3404 0.5619 -1.5293 C.3 1 LIG1 0.0951 3 C 1.0975 2.4424 -0.6031 C.ar 1 LIG1 -0.0145 4 C 0.0145 -0.7904 -0.8598 C.3 1 LIG1 0.0324 5 C 1.2931 3.5645 0.2256 C.ar 1 LIG1 0.1172 6 N 1.4526 -0.8911 -0.5580 N.3 1 LIG1 -0.3251 7 O -1.6487 0.4837 -2.0609 O.3 1 LIG1 -0.3856 8 O 2.5007 4.1995 0.2358 O.3 1 LIG1 -0.5068 9 C -1.1958 2.2483 0.1981 C.ar 1 LIG1 -0.0559 10 C -1.0009 3.3700 1.0271 C.ar 1 LIG1 -0.0580 11 C 0.2431 4.0290 1.0414 C.ar 1 LIG1 -0.0202 12 C -0.8199 -1.0900 0.3978 C.3 1 LIG1 -0.0472 13 H 0.3127 0.6939 -2.3933 H 1 LIG1 0.0659 14 H 1.9085 2.0904 -1.2239 H 1 LIG1 0.0658 15 H -0.2198 -1.5704 -1.5855 H 1 LIG1 0.0484 16 H 1.6733 -1.8080 -0.1722 H 1 LIG1 0.1185 17 H 2.0056 -0.7816 -1.4068 H 1 LIG1 0.1185 18 H -1.8116 1.2656 -2.5659 H 1 LIG1 0.2103 19 H 2.5288 4.9357 0.8273 H 1 LIG1 0.2921 20 H -2.1539 1.7493 0.2007 H 1 LIG1 0.0621 21 H -1.8064 3.7242 1.6532 H 1 LIG1 0.0619 22 H 0.3865 4.8886 1.6796 H 1 LIG1 0.0654 23 H -0.6116 -2.0921 0.7735 H 1 LIG1 0.0246 24 H -0.6024 -0.3879 1.2031 H 1 LIG1 0.0246 25 H -1.8885 -1.0379 0.1885 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 9 ar 4 2 4 1 5 2 7 1 6 2 13 1 7 3 5 ar 8 3 14 1 9 4 6 1 10 4 12 1 11 4 15 1 12 5 8 1 13 5 11 ar 14 6 16 1 15 6 17 1 16 7 18 1 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 11 ar 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE METARAMINOL 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2187 1.7860 -0.7488 C.ar 1 LIG1 -0.0142 2 C 0.4974 0.4837 -1.4963 C.3 1 LIG1 0.0951 3 C 1.1431 2.3048 0.1868 C.ar 1 LIG1 -0.0145 4 C -0.0226 -0.7853 -0.7739 C.3 1 LIG1 0.0324 5 C 0.8699 3.5073 0.8676 C.ar 1 LIG1 0.1172 6 N -1.4930 -0.8068 -0.6965 N.3 1 LIG1 -0.3251 7 O 1.8670 0.3118 -1.8032 O.3 1 LIG1 -0.3856 8 O 1.7685 3.9955 1.7709 O.3 1 LIG1 -0.5068 9 C -0.9799 2.4907 -0.9949 C.ar 1 LIG1 -0.0559 10 C -1.2532 3.6934 -0.3152 C.ar 1 LIG1 -0.0580 11 C -0.3289 4.2026 0.6164 C.ar 1 LIG1 -0.0202 12 C 0.5909 -0.9915 0.6222 C.3 1 LIG1 -0.0472 13 H -0.0033 0.5534 -2.4632 H 1 LIG1 0.0659 14 H 2.0645 1.7803 0.3923 H 1 LIG1 0.0658 15 H 0.2820 -1.6391 -1.3808 H 1 LIG1 0.0484 16 H -1.8163 -1.6754 -0.2729 H 1 LIG1 0.1185 17 H -1.9015 -0.7577 -1.6288 H 1 LIG1 0.1185 18 H 2.3425 0.2065 -0.9938 H 1 LIG1 0.2103 19 H 1.4911 4.8053 2.1707 H 1 LIG1 0.2921 20 H -1.6973 2.1073 -1.7057 H 1 LIG1 0.0621 21 H -2.1733 4.2250 -0.5083 H 1 LIG1 0.0619 22 H -0.5443 5.1252 1.1353 H 1 LIG1 0.0654 23 H 0.2704 -1.9415 1.0507 H 1 LIG1 0.0246 24 H 1.6801 -1.0062 0.5835 H 1 LIG1 0.0246 25 H 0.2912 -0.2047 1.3149 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 9 ar 4 2 4 1 5 2 7 1 6 2 13 1 7 3 5 ar 8 3 14 1 9 4 6 1 10 4 12 1 11 4 15 1 12 5 8 1 13 5 11 ar 14 6 16 1 15 6 17 1 16 7 18 1 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 11 ar 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE METARAMINOL 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0134 1.8403 -0.4363 C.ar 1 LIG1 -0.0142 2 C -0.2916 0.5821 -1.2524 C.3 1 LIG1 0.0951 3 C 1.0171 2.7151 -0.8434 C.ar 1 LIG1 -0.0145 4 C 0.6233 -0.5965 -0.8363 C.3 1 LIG1 0.0324 5 C 1.2967 3.8818 -0.1052 C.ar 1 LIG1 0.1172 6 N 0.6322 -1.6616 -1.8536 N.3 1 LIG1 -0.3251 7 O -1.6500 0.1875 -1.1864 O.3 1 LIG1 -0.3856 8 O 2.2953 4.7187 -0.5099 O.3 1 LIG1 -0.5068 9 C -0.7608 2.1472 0.7241 C.ar 1 LIG1 -0.0559 10 C -0.4814 3.3135 1.4625 C.ar 1 LIG1 -0.0580 11 C 0.5464 4.1818 1.0484 C.ar 1 LIG1 -0.0202 12 C 0.3199 -1.1620 0.5624 C.3 1 LIG1 -0.0472 13 H -0.0910 0.8294 -2.2961 H 1 LIG1 0.0659 14 H 1.5985 2.4908 -1.7260 H 1 LIG1 0.0658 15 H 1.6377 -0.1976 -0.7943 H 1 LIG1 0.0484 16 H 1.3050 -2.3864 -1.6084 H 1 LIG1 0.1185 17 H 0.9053 -1.2894 -2.7619 H 1 LIG1 0.1185 18 H -2.1789 0.8767 -1.5573 H 1 LIG1 0.2103 19 H 2.4018 5.4704 0.0525 H 1 LIG1 0.2921 20 H -1.5480 1.4877 1.0594 H 1 LIG1 0.0621 21 H -1.0554 3.5409 2.3486 H 1 LIG1 0.0619 22 H 0.7560 5.0745 1.6194 H 1 LIG1 0.0654 23 H -0.6834 -1.5857 0.6157 H 1 LIG1 0.0246 24 H 1.0242 -1.9520 0.8244 H 1 LIG1 0.0246 25 H 0.3990 -0.3932 1.3305 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 9 ar 4 2 4 1 5 2 7 1 6 2 13 1 7 3 5 ar 8 3 14 1 9 4 6 1 10 4 12 1 11 4 15 1 12 5 8 1 13 5 11 ar 14 6 16 1 15 6 17 1 16 7 18 1 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 11 ar 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE PHYTONADIONE 79 80 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -9.1680 -8.0033 -3.0267 O.2 1 LIG1 -0.2869 2 O -10.5423 -6.2240 1.8927 O.2 1 LIG1 -0.2870 3 C -0.3806 2.6062 0.1052 C.3 1 LIG1 -0.0439 4 C -1.0370 1.5816 -0.8470 C.3 1 LIG1 -0.0505 5 C -3.4014 -1.5648 -0.4643 C.3 1 LIG1 -0.0439 6 C -1.9912 0.5902 -0.1573 C.3 1 LIG1 -0.0526 7 C -2.5273 -0.4773 -1.1280 C.3 1 LIG1 -0.0505 8 C 0.7642 3.3489 -0.6196 C.3 1 LIG1 -0.0505 9 C -3.6380 -2.7316 -1.4490 C.3 1 LIG1 -0.0502 10 C 1.6694 4.1824 0.3050 C.3 1 LIG1 -0.0526 11 C 2.8575 4.8068 -0.4471 C.3 1 LIG1 -0.0507 12 C -1.4171 3.5881 0.6865 C.3 1 LIG1 -0.0624 13 C -4.2569 -3.9878 -0.8111 C.3 1 LIG1 -0.0491 14 C -4.7303 -0.9856 0.0600 C.3 1 LIG1 -0.0624 15 C 3.8451 5.5745 0.4561 C.3 1 LIG1 -0.0467 16 C -4.3605 -5.1568 -1.8042 C.3 1 LIG1 -0.0320 17 C 5.1233 5.9313 -0.3182 C.3 1 LIG1 -0.0627 18 C 3.2219 6.8399 1.0696 C.3 1 LIG1 -0.0627 19 C -5.0332 -6.3825 -1.2047 C.2 1 LIG1 -0.0762 20 C -6.2438 -6.7872 -1.6423 C.2 1 LIG1 -0.0806 21 C -4.2381 -7.0692 -0.1038 C.3 1 LIG1 -0.0438 22 C -7.0756 -7.9592 -1.1442 C.3 1 LIG1 -0.0052 23 C -8.4929 -7.4954 -0.7954 C.2 1 LIG1 0.0102 24 C -8.8401 -7.0265 0.4357 C.2 1 LIG1 0.0039 25 C -9.4880 -7.6142 -1.9022 C.2 1 LIG1 0.1905 26 C -10.8919 -7.2259 -1.5958 C.ar 1 LIG1 0.0327 27 C -11.2520 -6.7521 -0.3100 C.ar 1 LIG1 0.0327 28 C -10.2364 -6.6301 0.7702 C.2 1 LIG1 0.1900 29 C -7.8572 -6.8692 1.5946 C.3 1 LIG1 -0.0357 30 C -11.8820 -7.3299 -2.6014 C.ar 1 LIG1 -0.0502 31 C -12.5954 -6.3909 -0.0515 C.ar 1 LIG1 -0.0502 32 C -13.2152 -6.9680 -2.3343 C.ar 1 LIG1 -0.0610 33 C -13.5721 -6.4982 -1.0585 C.ar 1 LIG1 -0.0610 34 H 0.0609 2.0498 0.9333 H 1 LIG1 0.0298 35 H -1.5651 2.1062 -1.6445 H 1 LIG1 0.0268 36 H -0.2525 1.0040 -1.3376 H 1 LIG1 0.0268 37 H -2.8449 -1.9603 0.3866 H 1 LIG1 0.0298 38 H -1.4704 0.1007 0.6665 H 1 LIG1 0.0265 39 H -2.8259 1.1345 0.2805 H 1 LIG1 0.0265 40 H -3.0859 0.0039 -1.9319 H 1 LIG1 0.0268 41 H -1.6708 -0.9563 -1.6043 H 1 LIG1 0.0268 42 H 1.3916 2.6170 -1.1298 H 1 LIG1 0.0268 43 H 0.3514 3.9864 -1.4026 H 1 LIG1 0.0268 44 H -4.2624 -2.3932 -2.2770 H 1 LIG1 0.0268 45 H -2.6836 -3.0190 -1.8921 H 1 LIG1 0.0268 46 H 1.0845 4.9719 0.7738 H 1 LIG1 0.0265 47 H 2.0438 3.5502 1.1110 H 1 LIG1 0.0265 48 H 3.3980 4.0072 -0.9556 H 1 LIG1 0.0268 49 H 2.4888 5.4668 -1.2335 H 1 LIG1 0.0268 50 H -0.9637 4.2848 1.3902 H 1 LIG1 0.0232 51 H -1.8927 4.1735 -0.1009 H 1 LIG1 0.0232 52 H -2.2024 3.0693 1.2347 H 1 LIG1 0.0232 53 H -3.6554 -4.2858 0.0480 H 1 LIG1 0.0268 54 H -5.2531 -3.7627 -0.4309 H 1 LIG1 0.0268 55 H -5.3297 -1.7424 0.5642 H 1 LIG1 0.0232 56 H -4.5663 -0.1919 0.7876 H 1 LIG1 0.0232 57 H -5.3300 -0.5734 -0.7520 H 1 LIG1 0.0232 58 H 4.1380 4.9152 1.2743 H 1 LIG1 0.0295 59 H -4.9146 -4.8307 -2.6855 H 1 LIG1 0.0310 60 H -3.3684 -5.4396 -2.1582 H 1 LIG1 0.0310 61 H 5.8446 6.4374 0.3240 H 1 LIG1 0.0232 62 H 5.6085 5.0379 -0.7124 H 1 LIG1 0.0232 63 H 4.9062 6.5908 -1.1591 H 1 LIG1 0.0232 64 H 3.9499 7.3794 1.6761 H 1 LIG1 0.0232 65 H 2.8657 7.5213 0.2964 H 1 LIG1 0.0232 66 H 2.3803 6.6019 1.7195 H 1 LIG1 0.0232 67 H -6.7068 -6.2282 -2.4430 H 1 LIG1 0.0575 68 H -4.5882 -8.0744 0.1194 H 1 LIG1 0.0274 69 H -3.1928 -7.1586 -0.4000 H 1 LIG1 0.0274 70 H -4.2794 -6.4845 0.8151 H 1 LIG1 0.0274 71 H -7.0854 -8.7292 -1.9162 H 1 LIG1 0.0357 72 H -6.6344 -8.4516 -0.2820 H 1 LIG1 0.0357 73 H -7.9593 -5.8870 2.0579 H 1 LIG1 0.0279 74 H -8.0489 -7.6253 2.3565 H 1 LIG1 0.0279 75 H -6.8160 -6.9531 1.2928 H 1 LIG1 0.0279 76 H -11.6302 -7.6886 -3.5892 H 1 LIG1 0.0625 77 H -12.8917 -6.0273 0.9220 H 1 LIG1 0.0625 78 H -13.9635 -7.0511 -3.1087 H 1 LIG1 0.0618 79 H -14.5950 -6.2200 -0.8514 H 1 LIG1 0.0618 @BOND 1 1 25 2 2 2 28 2 3 3 4 1 4 3 8 1 5 3 12 1 6 3 34 1 7 4 6 1 8 4 35 1 9 4 36 1 10 5 7 1 11 5 9 1 12 5 14 1 13 5 37 1 14 6 7 1 15 6 38 1 16 6 39 1 17 7 40 1 18 7 41 1 19 8 10 1 20 8 42 1 21 8 43 1 22 9 13 1 23 9 44 1 24 9 45 1 25 10 11 1 26 10 46 1 27 10 47 1 28 11 15 1 29 11 48 1 30 11 49 1 31 12 50 1 32 12 51 1 33 12 52 1 34 13 16 1 35 13 53 1 36 13 54 1 37 14 55 1 38 14 56 1 39 14 57 1 40 15 17 1 41 15 18 1 42 15 58 1 43 16 19 1 44 16 59 1 45 16 60 1 46 17 61 1 47 17 62 1 48 17 63 1 49 18 64 1 50 18 65 1 51 18 66 1 52 19 20 2 53 19 21 1 54 20 22 1 55 20 67 1 56 21 68 1 57 21 69 1 58 21 70 1 59 22 23 1 60 22 71 1 61 22 72 1 62 23 24 2 63 23 25 1 64 24 28 1 65 24 29 1 66 25 26 1 67 26 27 ar 68 26 30 ar 69 27 28 1 70 27 31 ar 71 29 73 1 72 29 74 1 73 29 75 1 74 30 32 ar 75 30 76 1 76 31 33 ar 77 31 77 1 78 32 33 ar 79 32 78 1 80 33 79 1 @MOLECULE PHYTONADIONE 79 80 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -10.1766 -3.8948 -0.5383 O.2 1 LIG1 -0.2869 2 O -10.4027 -9.0851 -2.0435 O.2 1 LIG1 -0.2870 3 C 0.0060 2.0828 0.6115 C.3 1 LIG1 -0.0439 4 C -0.7047 0.7901 0.1530 C.3 1 LIG1 -0.0505 5 C -1.7023 -2.2639 0.2134 C.3 1 LIG1 -0.0439 6 C -1.5978 0.1419 1.2285 C.3 1 LIG1 -0.0526 7 C -2.4713 -1.0152 0.7051 C.3 1 LIG1 -0.0505 8 C 0.6428 2.7988 -0.6003 C.3 1 LIG1 -0.0505 9 C -2.6223 -3.2603 -0.5275 C.3 1 LIG1 -0.0502 10 C 1.1346 4.2278 -0.3094 C.3 1 LIG1 -0.0526 11 C 1.6498 4.9371 -1.5737 C.3 1 LIG1 -0.0507 12 C 1.0446 1.7977 1.7142 C.3 1 LIG1 -0.0624 13 C -3.7378 -3.8932 0.3256 C.3 1 LIG1 -0.0491 14 C -0.8973 -2.9480 1.3333 C.3 1 LIG1 -0.0624 15 C 2.2467 6.3360 -1.3150 C.3 1 LIG1 -0.0467 16 C -4.5944 -4.8838 -0.4799 C.3 1 LIG1 -0.0320 17 C 2.9677 6.8584 -2.5671 C.3 1 LIG1 -0.0627 18 C 1.1898 7.3499 -0.8451 C.3 1 LIG1 -0.0627 19 C -5.7503 -5.4640 0.3222 C.2 1 LIG1 -0.0762 20 C -7.0230 -5.1117 0.0419 C.2 1 LIG1 -0.0806 21 C -5.3354 -6.4382 1.4164 C.3 1 LIG1 -0.0438 22 C -8.3047 -5.5833 0.7128 C.3 1 LIG1 -0.0052 23 C -9.2967 -6.1030 -0.3324 C.2 1 LIG1 0.0102 24 C -9.3434 -7.4044 -0.7322 C.2 1 LIG1 0.0039 25 C -10.2405 -5.0794 -0.8718 C.2 1 LIG1 0.1905 26 C -11.2612 -5.5468 -1.8492 C.ar 1 LIG1 0.0327 27 C -11.3165 -6.9044 -2.2507 C.ar 1 LIG1 0.0327 28 C -10.3555 -7.9009 -1.7060 C.2 1 LIG1 0.1900 29 C -8.3905 -8.4840 -0.2225 C.3 1 LIG1 -0.0357 30 C -12.1899 -4.6240 -2.3864 C.ar 1 LIG1 -0.0502 31 C -12.2991 -7.3162 -3.1818 C.ar 1 LIG1 -0.0502 32 C -13.1632 -5.0436 -3.3117 C.ar 1 LIG1 -0.0610 33 C -13.2179 -6.3905 -3.7097 C.ar 1 LIG1 -0.0610 34 H -0.7534 2.7479 1.0249 H 1 LIG1 0.0298 35 H -1.3310 1.0178 -0.7105 H 1 LIG1 0.0268 36 H 0.0416 0.0761 -0.1958 H 1 LIG1 0.0268 37 H -0.9804 -1.9334 -0.5331 H 1 LIG1 0.0298 38 H -0.9972 -0.2029 2.0688 H 1 LIG1 0.0265 39 H -2.2614 0.9058 1.6351 H 1 LIG1 0.0265 40 H -3.1574 -1.3069 1.5005 H 1 LIG1 0.0268 41 H -3.0991 -0.6371 -0.1027 H 1 LIG1 0.0268 42 H 1.4653 2.1983 -0.9914 H 1 LIG1 0.0268 43 H -0.0935 2.8565 -1.4030 H 1 LIG1 0.0268 44 H -3.0736 -2.7542 -1.3819 H 1 LIG1 0.0268 45 H -2.0082 -4.0563 -0.9508 H 1 LIG1 0.0268 46 H 0.3183 4.8006 0.1302 H 1 LIG1 0.0265 47 H 1.9337 4.2042 0.4310 H 1 LIG1 0.0265 48 H 2.4159 4.3076 -2.0286 H 1 LIG1 0.0268 49 H 0.8466 5.0106 -2.3082 H 1 LIG1 0.0268 50 H 1.5166 2.7122 2.0708 H 1 LIG1 0.0232 51 H 0.5894 1.3286 2.5856 H 1 LIG1 0.0232 52 H 1.8324 1.1354 1.3542 H 1 LIG1 0.0232 53 H -3.2966 -4.4042 1.1803 H 1 LIG1 0.0268 54 H -4.3852 -3.1140 0.7278 H 1 LIG1 0.0268 55 H -1.5302 -3.2138 2.1801 H 1 LIG1 0.0232 56 H -0.4210 -3.8603 0.9733 H 1 LIG1 0.0232 57 H -0.1040 -2.3003 1.7058 H 1 LIG1 0.0232 58 H 2.9957 6.2441 -0.5273 H 1 LIG1 0.0295 59 H -4.9846 -4.3807 -1.3659 H 1 LIG1 0.0310 60 H -3.9765 -5.7040 -0.8470 H 1 LIG1 0.0310 61 H 3.4288 7.8287 -2.3803 H 1 LIG1 0.0232 62 H 3.7588 6.1765 -2.8806 H 1 LIG1 0.0232 63 H 2.2770 6.9737 -3.4031 H 1 LIG1 0.0232 64 H 1.6319 8.3358 -0.6986 H 1 LIG1 0.0232 65 H 0.3866 7.4527 -1.5755 H 1 LIG1 0.0232 66 H 0.7432 7.0569 0.1046 H 1 LIG1 0.0232 67 H -7.1847 -4.3992 -0.7545 H 1 LIG1 0.0575 68 H -6.1689 -6.8913 1.9458 H 1 LIG1 0.0274 69 H -4.7452 -7.2477 0.9866 H 1 LIG1 0.0274 70 H -4.7212 -5.9337 2.1616 H 1 LIG1 0.0274 71 H -8.1351 -6.3454 1.4676 H 1 LIG1 0.0357 72 H -8.7243 -4.7477 1.2737 H 1 LIG1 0.0357 73 H -8.0102 -9.0889 -1.0468 H 1 LIG1 0.0279 74 H -7.5154 -8.0804 0.2809 H 1 LIG1 0.0279 75 H -8.9073 -9.1450 0.4737 H 1 LIG1 0.0279 76 H -12.1664 -3.5838 -2.0946 H 1 LIG1 0.0625 77 H -12.3591 -8.3467 -3.5016 H 1 LIG1 0.0625 78 H -13.8675 -4.3314 -3.7158 H 1 LIG1 0.0618 79 H -13.9643 -6.7146 -4.4199 H 1 LIG1 0.0618 @BOND 1 1 25 2 2 2 28 2 3 3 4 1 4 3 8 1 5 3 12 1 6 3 34 1 7 4 6 1 8 4 35 1 9 4 36 1 10 5 7 1 11 5 9 1 12 5 14 1 13 5 37 1 14 6 7 1 15 6 38 1 16 6 39 1 17 7 40 1 18 7 41 1 19 8 10 1 20 8 42 1 21 8 43 1 22 9 13 1 23 9 44 1 24 9 45 1 25 10 11 1 26 10 46 1 27 10 47 1 28 11 15 1 29 11 48 1 30 11 49 1 31 12 50 1 32 12 51 1 33 12 52 1 34 13 16 1 35 13 53 1 36 13 54 1 37 14 55 1 38 14 56 1 39 14 57 1 40 15 17 1 41 15 18 1 42 15 58 1 43 16 19 1 44 16 59 1 45 16 60 1 46 17 61 1 47 17 62 1 48 17 63 1 49 18 64 1 50 18 65 1 51 18 66 1 52 19 20 2 53 19 21 1 54 20 22 1 55 20 67 1 56 21 68 1 57 21 69 1 58 21 70 1 59 22 23 1 60 22 71 1 61 22 72 1 62 23 24 2 63 23 25 1 64 24 28 1 65 24 29 1 66 25 26 1 67 26 27 ar 68 26 30 ar 69 27 28 1 70 27 31 ar 71 29 73 1 72 29 74 1 73 29 75 1 74 30 32 ar 75 30 76 1 76 31 33 ar 77 31 77 1 78 32 33 ar 79 32 78 1 80 33 79 1 @MOLECULE PHYTONADIONE 79 80 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -9.8241 -3.2078 -1.0790 O.2 1 LIG1 -0.2869 2 O -10.9057 -8.4995 -1.3692 O.2 1 LIG1 -0.2870 3 C 0.8522 1.3627 -0.2796 C.3 1 LIG1 -0.0439 4 C -0.0873 0.1421 -0.3966 C.3 1 LIG1 -0.0505 5 C -1.3629 -2.7298 0.1854 C.3 1 LIG1 -0.0439 6 C 0.6409 -1.2076 -0.5454 C.3 1 LIG1 -0.0526 7 C -0.2925 -2.3886 -0.8782 C.3 1 LIG1 -0.0505 8 C 0.0439 2.6720 -0.4182 C.3 1 LIG1 -0.0505 9 C -2.3099 -3.8247 -0.3539 C.3 1 LIG1 -0.0502 10 C 0.9038 3.9352 -0.6007 C.3 1 LIG1 -0.0526 11 C 0.0518 5.1923 -0.8479 C.3 1 LIG1 -0.0507 12 C 1.6628 1.3297 1.0311 C.3 1 LIG1 -0.0624 13 C -3.5832 -4.0358 0.4844 C.3 1 LIG1 -0.0491 14 C -0.7255 -3.1382 1.5280 C.3 1 LIG1 -0.0624 15 C 0.8729 6.4675 -1.1306 C.3 1 LIG1 -0.0467 16 C -4.5439 -5.0500 -0.1581 C.3 1 LIG1 -0.0320 17 C -0.0386 7.6008 -1.6260 C.3 1 LIG1 -0.0627 18 C 1.6836 6.9302 0.0919 C.3 1 LIG1 -0.0627 19 C -5.8417 -5.2185 0.6186 C.2 1 LIG1 -0.0762 20 C -7.0034 -4.7432 0.1216 C.2 1 LIG1 -0.0806 21 C -5.6944 -5.9479 1.9471 C.3 1 LIG1 -0.0438 22 C -8.3951 -4.8195 0.7320 C.3 1 LIG1 -0.0052 23 C -9.3888 -5.4107 -0.2727 C.2 1 LIG1 0.0102 24 C -9.6486 -6.7447 -0.3659 C.2 1 LIG1 0.0039 25 C -10.0838 -4.4110 -1.1371 C.2 1 LIG1 0.1905 26 C -11.1008 -4.9308 -2.0915 C.ar 1 LIG1 0.0327 27 C -11.3794 -6.3175 -2.1745 C.ar 1 LIG1 0.0327 28 C -10.6629 -7.2928 -1.3092 C.2 1 LIG1 0.1900 29 C -8.9529 -7.8066 0.4837 C.3 1 LIG1 -0.0357 30 C -11.7998 -4.0294 -2.9289 C.ar 1 LIG1 -0.0502 31 C -12.3521 -6.7791 -3.0926 C.ar 1 LIG1 -0.0502 32 C -12.7652 -4.4985 -3.8386 C.ar 1 LIG1 -0.0610 33 C -13.0416 -5.8742 -3.9205 C.ar 1 LIG1 -0.0610 34 H 1.5541 1.3197 -1.1136 H 1 LIG1 0.0298 35 H -0.7507 0.1162 0.4683 H 1 LIG1 0.0268 36 H -0.7315 0.2730 -1.2670 H 1 LIG1 0.0268 37 H -1.9667 -1.8383 0.3551 H 1 LIG1 0.0298 38 H 1.3723 -1.1214 -1.3497 H 1 LIG1 0.0265 39 H 1.2178 -1.4333 0.3498 H 1 LIG1 0.0265 40 H -0.7853 -2.1718 -1.8269 H 1 LIG1 0.0268 41 H 0.3183 -3.2735 -1.0616 H 1 LIG1 0.0268 42 H -0.6159 2.5887 -1.2828 H 1 LIG1 0.0268 43 H -0.6103 2.7938 0.4463 H 1 LIG1 0.0268 44 H -2.6164 -3.5568 -1.3659 H 1 LIG1 0.0268 45 H -1.7690 -4.7676 -0.4451 H 1 LIG1 0.0268 46 H 1.5222 4.0866 0.2824 H 1 LIG1 0.0265 47 H 1.5862 3.7906 -1.4390 H 1 LIG1 0.0265 48 H -0.6005 5.0002 -1.7010 H 1 LIG1 0.0268 49 H -0.6093 5.3614 0.0031 H 1 LIG1 0.0268 50 H 1.0084 1.3736 1.9022 H 1 LIG1 0.0232 51 H 2.2623 0.4240 1.1120 H 1 LIG1 0.0232 52 H 2.3596 2.1643 1.0967 H 1 LIG1 0.0232 53 H -3.3133 -4.3761 1.4828 H 1 LIG1 0.0268 54 H -4.0978 -3.0821 0.6085 H 1 LIG1 0.0268 55 H -0.0989 -4.0234 1.4161 H 1 LIG1 0.0232 56 H -0.1064 -2.3411 1.9379 H 1 LIG1 0.0232 57 H -1.4786 -3.3576 2.2835 H 1 LIG1 0.0232 58 H 1.5763 6.2458 -1.9343 H 1 LIG1 0.0295 59 H -4.7708 -4.7328 -1.1769 H 1 LIG1 0.0310 60 H -4.0594 -6.0231 -0.2469 H 1 LIG1 0.0310 61 H 0.5388 8.4935 -1.8682 H 1 LIG1 0.0232 62 H -0.5790 7.3079 -2.5266 H 1 LIG1 0.0232 63 H -0.7753 7.8759 -0.8705 H 1 LIG1 0.0232 64 H 2.2283 7.8495 -0.1255 H 1 LIG1 0.0232 65 H 1.0356 7.1241 0.9472 H 1 LIG1 0.0232 66 H 2.4214 6.1869 0.3927 H 1 LIG1 0.0232 67 H -6.9723 -4.2320 -0.8301 H 1 LIG1 0.0575 68 H -6.6330 -6.1118 2.4691 H 1 LIG1 0.0274 69 H -5.2387 -6.9248 1.7842 H 1 LIG1 0.0274 70 H -5.0495 -5.3845 2.6206 H 1 LIG1 0.0274 71 H -8.4247 -5.3900 1.6556 H 1 LIG1 0.0357 72 H -8.6910 -3.8147 1.0349 H 1 LIG1 0.0357 73 H -8.6344 -8.6500 -0.1305 H 1 LIG1 0.0279 74 H -8.0560 -7.4406 0.9774 H 1 LIG1 0.0279 75 H -9.6324 -8.1815 1.2496 H 1 LIG1 0.0279 76 H -11.6036 -2.9677 -2.8829 H 1 LIG1 0.0625 77 H -12.5802 -7.8324 -3.1722 H 1 LIG1 0.0625 78 H -13.2933 -3.8023 -4.4734 H 1 LIG1 0.0618 79 H -13.7824 -6.2364 -4.6181 H 1 LIG1 0.0618 @BOND 1 1 25 2 2 2 28 2 3 3 4 1 4 3 8 1 5 3 12 1 6 3 34 1 7 4 6 1 8 4 35 1 9 4 36 1 10 5 7 1 11 5 9 1 12 5 14 1 13 5 37 1 14 6 7 1 15 6 38 1 16 6 39 1 17 7 40 1 18 7 41 1 19 8 10 1 20 8 42 1 21 8 43 1 22 9 13 1 23 9 44 1 24 9 45 1 25 10 11 1 26 10 46 1 27 10 47 1 28 11 15 1 29 11 48 1 30 11 49 1 31 12 50 1 32 12 51 1 33 12 52 1 34 13 16 1 35 13 53 1 36 13 54 1 37 14 55 1 38 14 56 1 39 14 57 1 40 15 17 1 41 15 18 1 42 15 58 1 43 16 19 1 44 16 59 1 45 16 60 1 46 17 61 1 47 17 62 1 48 17 63 1 49 18 64 1 50 18 65 1 51 18 66 1 52 19 20 2 53 19 21 1 54 20 22 1 55 20 67 1 56 21 68 1 57 21 69 1 58 21 70 1 59 22 23 1 60 22 71 1 61 22 72 1 62 23 24 2 63 23 25 1 64 24 28 1 65 24 29 1 66 25 26 1 67 26 27 ar 68 26 30 ar 69 27 28 1 70 27 31 ar 71 29 73 1 72 29 74 1 73 29 75 1 74 30 32 ar 75 30 76 1 76 31 33 ar 77 31 77 1 78 32 33 ar 79 32 78 1 80 33 79 1 @MOLECULE PHYTONADIONE 79 80 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -8.9689 -6.1696 0.9257 O.2 1 LIG1 -0.2869 2 O -10.1760 -5.6705 -4.3233 O.2 1 LIG1 -0.2870 3 C -0.5068 2.1740 0.3390 C.3 1 LIG1 -0.0439 4 C -0.4334 0.6316 0.2857 C.3 1 LIG1 -0.0505 5 C -2.8364 -2.3742 1.1954 C.3 1 LIG1 -0.0439 6 C -1.6540 -0.0861 0.8892 C.3 1 LIG1 -0.0526 7 C -1.5826 -1.6131 0.7095 C.3 1 LIG1 -0.0505 8 C 0.6026 2.7905 -0.5420 C.3 1 LIG1 -0.0505 9 C -2.7914 -3.8399 0.7085 C.3 1 LIG1 -0.0502 10 C 0.4552 4.3027 -0.7873 C.3 1 LIG1 -0.0526 11 C 1.5127 4.8417 -1.7661 C.3 1 LIG1 -0.0507 12 C -0.4386 2.6975 1.7873 C.3 1 LIG1 -0.0624 13 C -4.1111 -4.6112 0.8864 C.3 1 LIG1 -0.0491 14 C -2.9964 -2.2885 2.7263 C.3 1 LIG1 -0.0624 15 C 1.4689 6.3709 -1.9652 C.3 1 LIG1 -0.0467 16 C -4.0487 -6.0238 0.2825 C.3 1 LIG1 -0.0320 17 C 2.7054 6.8529 -2.7392 C.3 1 LIG1 -0.0627 18 C 0.1830 6.8368 -2.6688 C.3 1 LIG1 -0.0627 19 C -5.3681 -6.7739 0.3912 C.2 1 LIG1 -0.0762 20 C -6.0975 -7.0436 -0.7119 C.2 1 LIG1 -0.0806 21 C -5.7638 -7.1589 1.8099 C.3 1 LIG1 -0.0438 22 C -7.4357 -7.7611 -0.8017 C.3 1 LIG1 -0.0052 23 C -8.5132 -6.8092 -1.3267 C.2 1 LIG1 0.0102 24 C -8.8046 -6.6631 -2.6495 C.2 1 LIG1 0.0039 25 C -9.2505 -6.0572 -0.2687 C.2 1 LIG1 0.1905 26 C -10.3405 -5.1490 -0.7182 C.ar 1 LIG1 0.0327 27 C -10.6530 -5.0121 -2.0934 C.ar 1 LIG1 0.0327 28 C -9.8992 -5.7722 -3.1268 C.2 1 LIG1 0.1900 29 C -8.0665 -7.3964 -3.7688 C.3 1 LIG1 -0.0357 30 C -11.0759 -4.4111 0.2394 C.ar 1 LIG1 -0.0502 31 C -11.6957 -4.1405 -2.4874 C.ar 1 LIG1 -0.0502 32 C -12.1108 -3.5469 -0.1629 C.ar 1 LIG1 -0.0610 33 C -12.4210 -3.4116 -1.5271 C.ar 1 LIG1 -0.0610 34 H -1.4669 2.4724 -0.0844 H 1 LIG1 0.0298 35 H -0.3429 0.3193 -0.7554 H 1 LIG1 0.0268 36 H 0.4765 0.2893 0.7806 H 1 LIG1 0.0268 37 H -3.7063 -1.9019 0.7367 H 1 LIG1 0.0298 38 H -1.7276 0.1516 1.9487 H 1 LIG1 0.0265 39 H -2.5635 0.2910 0.4200 H 1 LIG1 0.0265 40 H -1.4356 -1.8183 -0.3517 H 1 LIG1 0.0268 41 H -0.6974 -2.0019 1.2146 H 1 LIG1 0.0268 42 H 1.5791 2.5817 -0.1029 H 1 LIG1 0.0268 43 H 0.5991 2.2939 -1.5132 H 1 LIG1 0.0268 44 H -2.5386 -3.8515 -0.3525 H 1 LIG1 0.0268 45 H -1.9838 -4.3711 1.2141 H 1 LIG1 0.0268 46 H -0.5438 4.5029 -1.1740 H 1 LIG1 0.0265 47 H 0.5397 4.8438 0.1547 H 1 LIG1 0.0265 48 H 2.4981 4.5654 -1.3882 H 1 LIG1 0.0268 49 H 1.4104 4.3426 -2.7307 H 1 LIG1 0.0268 50 H 0.5044 2.4256 2.2623 H 1 LIG1 0.0232 51 H -0.5310 3.7819 1.8295 H 1 LIG1 0.0232 52 H -1.2461 2.2986 2.3999 H 1 LIG1 0.0232 53 H -4.3555 -4.6834 1.9452 H 1 LIG1 0.0268 54 H -4.9230 -4.0547 0.4163 H 1 LIG1 0.0268 55 H -2.1503 -2.7470 3.2389 H 1 LIG1 0.0232 56 H -3.0720 -1.2570 3.0678 H 1 LIG1 0.0232 57 H -3.9017 -2.7893 3.0668 H 1 LIG1 0.0232 58 H 1.5014 6.8415 -0.9815 H 1 LIG1 0.0295 59 H -3.7558 -5.9541 -0.7660 H 1 LIG1 0.0310 60 H -3.2710 -6.6088 0.7749 H 1 LIG1 0.0310 61 H 2.7039 7.9379 -2.8480 H 1 LIG1 0.0232 62 H 3.6260 6.5784 -2.2233 H 1 LIG1 0.0232 63 H 2.7417 6.4183 -3.7387 H 1 LIG1 0.0232 64 H 0.1912 7.9161 -2.8236 H 1 LIG1 0.0232 65 H 0.0712 6.3635 -3.6447 H 1 LIG1 0.0232 66 H -0.7052 6.6062 -2.0812 H 1 LIG1 0.0232 67 H -5.7131 -6.7137 -1.6662 H 1 LIG1 0.0575 68 H -6.5942 -7.8581 1.8603 H 1 LIG1 0.0274 69 H -4.9207 -7.6284 2.3170 H 1 LIG1 0.0274 70 H -6.0473 -6.2721 2.3763 H 1 LIG1 0.0274 71 H -7.3237 -8.6185 -1.4633 H 1 LIG1 0.0357 72 H -7.7439 -8.2058 0.1414 H 1 LIG1 0.0357 73 H -7.8368 -6.7207 -4.5938 H 1 LIG1 0.0279 74 H -7.1131 -7.8155 -3.4540 H 1 LIG1 0.0279 75 H -8.6828 -8.2078 -4.1572 H 1 LIG1 0.0279 76 H -10.8547 -4.4998 1.2934 H 1 LIG1 0.0625 77 H -11.9507 -4.0211 -3.5307 H 1 LIG1 0.0625 78 H -12.6664 -2.9882 0.5759 H 1 LIG1 0.0618 79 H -13.2151 -2.7487 -1.8379 H 1 LIG1 0.0618 @BOND 1 1 25 2 2 2 28 2 3 3 4 1 4 3 8 1 5 3 12 1 6 3 34 1 7 4 6 1 8 4 35 1 9 4 36 1 10 5 7 1 11 5 9 1 12 5 14 1 13 5 37 1 14 6 7 1 15 6 38 1 16 6 39 1 17 7 40 1 18 7 41 1 19 8 10 1 20 8 42 1 21 8 43 1 22 9 13 1 23 9 44 1 24 9 45 1 25 10 11 1 26 10 46 1 27 10 47 1 28 11 15 1 29 11 48 1 30 11 49 1 31 12 50 1 32 12 51 1 33 12 52 1 34 13 16 1 35 13 53 1 36 13 54 1 37 14 55 1 38 14 56 1 39 14 57 1 40 15 17 1 41 15 18 1 42 15 58 1 43 16 19 1 44 16 59 1 45 16 60 1 46 17 61 1 47 17 62 1 48 17 63 1 49 18 64 1 50 18 65 1 51 18 66 1 52 19 20 2 53 19 21 1 54 20 22 1 55 20 67 1 56 21 68 1 57 21 69 1 58 21 70 1 59 22 23 1 60 22 71 1 61 22 72 1 62 23 24 2 63 23 25 1 64 24 28 1 65 24 29 1 66 25 26 1 67 26 27 ar 68 26 30 ar 69 27 28 1 70 27 31 ar 71 29 73 1 72 29 74 1 73 29 75 1 74 30 32 ar 75 30 76 1 76 31 33 ar 77 31 77 1 78 32 33 ar 79 32 78 1 80 33 79 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8576 0.1785 0.8887 O.3 1 LIG1 -0.4675 2 O 0.7684 -0.0539 -1.3831 O.2 1 LIG1 -0.2501 3 N -0.9274 -2.8983 -0.3479 N.3 1 LIG1 -0.3121 4 C -1.5405 -1.8516 0.4745 C.3 1 LIG1 0.0246 5 C -1.1162 -2.0455 1.9492 C.3 1 LIG1 -0.0364 6 C -1.2592 -0.4226 -0.0767 C.3 1 LIG1 0.0966 7 C -1.5287 -3.4319 2.4588 C.3 1 LIG1 -0.0505 8 C -0.9723 -4.5063 1.5172 C.3 1 LIG1 -0.0404 9 C -1.3859 -4.2221 0.0631 C.3 1 LIG1 -0.0038 10 C -2.1208 -0.0872 -1.2973 C.ar 1 LIG1 -0.0322 11 C 0.2341 -0.0822 -0.2726 C.2 1 LIG1 0.3158 12 C -3.1265 0.8972 -1.1766 C.ar 1 LIG1 -0.0577 13 C -1.9513 -0.7444 -2.5391 C.ar 1 LIG1 -0.0577 14 C -3.9462 1.2220 -2.2749 C.ar 1 LIG1 -0.0615 15 C -2.7703 -0.4193 -3.6376 C.ar 1 LIG1 -0.0615 16 C -3.7687 0.5637 -3.5061 C.ar 1 LIG1 -0.0617 17 C 2.2377 0.4990 0.8855 C.3 1 LIG1 0.0817 18 H -2.6220 -1.9921 0.4328 H 1 LIG1 0.0472 19 H -0.0365 -1.9391 2.0552 H 1 LIG1 0.0281 20 H -1.5684 -1.2758 2.5753 H 1 LIG1 0.0281 21 H -1.5953 0.2649 0.7001 H 1 LIG1 0.0478 22 H -1.1645 -3.5892 3.4743 H 1 LIG1 0.0266 23 H -2.6164 -3.5026 2.4987 H 1 LIG1 0.0266 24 H 0.1158 -4.5341 1.5906 H 1 LIG1 0.0277 25 H -1.3292 -5.4905 1.8216 H 1 LIG1 0.0277 26 H -1.1775 -2.7478 -1.3148 H 1 LIG1 0.1222 27 H -2.4688 -4.2891 -0.0501 H 1 LIG1 0.0424 28 H -0.9490 -4.9681 -0.6011 H 1 LIG1 0.0424 29 H -3.2766 1.4094 -0.2375 H 1 LIG1 0.0621 30 H -1.1847 -1.4943 -2.6628 H 1 LIG1 0.0621 31 H -4.7122 1.9765 -2.1720 H 1 LIG1 0.0618 32 H -2.6305 -0.9235 -4.5824 H 1 LIG1 0.0618 33 H -4.3968 0.8132 -4.3486 H 1 LIG1 0.0618 34 H 2.5787 0.6780 1.9051 H 1 LIG1 0.0661 35 H 2.8257 -0.3195 0.4685 H 1 LIG1 0.0661 36 H 2.4268 1.3996 0.2999 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6061 0.3885 0.1967 O.3 1 LIG1 -0.4675 2 O 1.1296 -0.4734 -1.8375 O.2 1 LIG1 -0.2501 3 N -0.4261 -2.9173 -0.2099 N.3 1 LIG1 -0.3121 4 C -0.8642 -1.7427 0.5507 C.3 1 LIG1 0.0246 5 C -2.3087 -1.9702 1.0531 C.3 1 LIG1 -0.0364 6 C -0.7059 -0.4161 -0.2529 C.3 1 LIG1 0.0966 7 C -2.3982 -3.2348 1.9163 C.3 1 LIG1 -0.0505 8 C -1.8268 -4.4257 1.1383 C.3 1 LIG1 -0.0404 9 C -0.4101 -4.1124 0.6281 C.3 1 LIG1 -0.0038 10 C -1.7200 -0.2401 -1.3904 C.ar 1 LIG1 -0.0322 11 C 0.7537 -0.1571 -0.7096 C.2 1 LIG1 0.3158 12 C -2.6320 0.8375 -1.3337 C.ar 1 LIG1 -0.0577 13 C -1.7795 -1.1278 -2.4909 C.ar 1 LIG1 -0.0577 14 C -3.5846 1.0255 -2.3538 C.ar 1 LIG1 -0.0615 15 C -2.7314 -0.9402 -3.5114 C.ar 1 LIG1 -0.0615 16 C -3.6352 0.1363 -3.4434 C.ar 1 LIG1 -0.0617 17 C 1.2000 0.8689 1.4693 C.3 1 LIG1 0.0817 18 H -0.2119 -1.6795 1.4215 H 1 LIG1 0.0472 19 H -2.6432 -1.1086 1.6315 H 1 LIG1 0.0281 20 H -2.9950 -2.0624 0.2102 H 1 LIG1 0.0281 21 H -0.9645 0.3792 0.4431 H 1 LIG1 0.0478 22 H -1.8349 -3.0923 2.8393 H 1 LIG1 0.0266 23 H -3.4320 -3.4278 2.2040 H 1 LIG1 0.0266 24 H -1.8081 -5.3120 1.7730 H 1 LIG1 0.0277 25 H -2.4770 -4.6615 0.2946 H 1 LIG1 0.0277 26 H 0.4990 -2.7547 -0.5830 H 1 LIG1 0.1222 27 H -0.0325 -4.9496 0.0405 H 1 LIG1 0.0424 28 H 0.2788 -3.9709 1.4619 H 1 LIG1 0.0424 29 H -2.6082 1.5279 -0.5033 H 1 LIG1 0.0621 30 H -1.0919 -1.9565 -2.5655 H 1 LIG1 0.0621 31 H -4.2772 1.8524 -2.2997 H 1 LIG1 0.0618 32 H -2.7669 -1.6230 -4.3475 H 1 LIG1 0.0618 33 H -4.3654 0.2802 -4.2261 H 1 LIG1 0.0618 34 H 0.7784 0.0773 2.0871 H 1 LIG1 0.0661 35 H 2.0654 1.2717 1.9952 H 1 LIG1 0.0661 36 H 0.4700 1.6730 1.3707 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2822 0.1570 0.6318 O.3 1 LIG1 -0.4675 2 O -0.4855 1.4503 -0.0257 O.2 1 LIG1 -0.2501 3 N -1.4034 -1.9769 1.0804 N.3 1 LIG1 -0.3121 4 C -0.4522 -2.1331 -0.0250 C.3 1 LIG1 0.0246 5 C -0.8556 -3.3606 -0.8749 C.3 1 LIG1 -0.0364 6 C -0.3084 -0.8314 -0.8692 C.3 1 LIG1 0.0966 7 C -0.8974 -4.6326 -0.0192 C.3 1 LIG1 -0.0505 8 C -1.8089 -4.4024 1.1915 C.3 1 LIG1 -0.0404 9 C -1.3815 -3.1411 1.9609 C.3 1 LIG1 -0.0038 10 C -1.5053 -0.5345 -1.7789 C.ar 1 LIG1 -0.0322 11 C 0.1407 0.3887 -0.0395 C.2 1 LIG1 0.3158 12 C -2.7817 -0.2270 -1.2523 C.ar 1 LIG1 -0.0577 13 C -1.3341 -0.5794 -3.1800 C.ar 1 LIG1 -0.0577 14 C -3.8658 0.0311 -2.1132 C.ar 1 LIG1 -0.0615 15 C -2.4183 -0.3217 -4.0412 C.ar 1 LIG1 -0.0615 16 C -3.6849 -0.0165 -3.5082 C.ar 1 LIG1 -0.0617 17 C 1.8373 1.1788 1.4415 C.3 1 LIG1 0.0817 18 H 0.5223 -2.3388 0.4212 H 1 LIG1 0.0472 19 H -1.8344 -3.2043 -1.3303 H 1 LIG1 0.0281 20 H -0.1503 -3.4949 -1.6956 H 1 LIG1 0.0281 21 H 0.5273 -1.0134 -1.5454 H 1 LIG1 0.0478 22 H -1.2529 -5.4778 -0.6091 H 1 LIG1 0.0266 23 H 0.1088 -4.8839 0.3184 H 1 LIG1 0.0266 24 H -2.8432 -4.2978 0.8605 H 1 LIG1 0.0277 25 H -1.7802 -5.2702 1.8509 H 1 LIG1 0.0277 26 H -1.1670 -1.1527 1.6147 H 1 LIG1 0.1222 27 H -0.3838 -3.2661 2.3837 H 1 LIG1 0.0424 28 H -2.0618 -2.9652 2.7944 H 1 LIG1 0.0424 29 H -2.9358 -0.1818 -0.1848 H 1 LIG1 0.0621 30 H -0.3684 -0.8148 -3.6026 H 1 LIG1 0.0621 31 H -4.8364 0.2664 -1.7022 H 1 LIG1 0.0618 32 H -2.2780 -0.3589 -5.1114 H 1 LIG1 0.0618 33 H -4.5163 0.1813 -4.1685 H 1 LIG1 0.0618 34 H 2.7543 0.8227 1.9107 H 1 LIG1 0.0661 35 H 2.0797 2.0593 0.8451 H 1 LIG1 0.0661 36 H 1.1426 1.4708 2.2299 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0742 0.0674 0.6473 O.3 1 LIG1 -0.4675 2 O -0.9425 1.1148 0.4050 O.2 1 LIG1 -0.2501 3 N -1.9371 -2.1923 0.7402 N.3 1 LIG1 -0.3121 4 C -0.8502 -2.2898 -0.2381 C.3 1 LIG1 0.0246 5 C 0.3610 -2.9990 0.4117 C.3 1 LIG1 -0.0364 6 C -0.5023 -0.9134 -0.8780 C.3 1 LIG1 0.0966 7 C -0.0282 -4.3944 0.9149 C.3 1 LIG1 -0.0505 8 C -1.2403 -4.2795 1.8466 C.3 1 LIG1 -0.0404 9 C -2.3853 -3.5175 1.1578 C.3 1 LIG1 -0.0038 10 C -1.5269 -0.4834 -1.9318 C.ar 1 LIG1 -0.0322 11 C -0.1579 0.2050 0.1293 C.2 1 LIG1 0.3158 12 C -2.8560 -0.1387 -1.5893 C.ar 1 LIG1 -0.0577 13 C -1.1388 -0.4447 -3.2893 C.ar 1 LIG1 -0.0577 14 C -3.7757 0.2402 -2.5862 C.ar 1 LIG1 -0.0615 15 C -2.0585 -0.0666 -4.2866 C.ar 1 LIG1 -0.0615 16 C -3.3777 0.2759 -3.9357 C.ar 1 LIG1 -0.0617 17 C 1.5425 1.0074 1.5984 C.3 1 LIG1 0.0817 18 H -1.1963 -2.9305 -1.0511 H 1 LIG1 0.0472 19 H 1.1775 -3.0831 -0.3061 H 1 LIG1 0.0281 20 H 0.7421 -2.4166 1.2507 H 1 LIG1 0.0281 21 H 0.4217 -1.0719 -1.4350 H 1 LIG1 0.0478 22 H -0.2719 -5.0379 0.0686 H 1 LIG1 0.0266 23 H 0.8096 -4.8601 1.4347 H 1 LIG1 0.0266 24 H -1.5781 -5.2726 2.1439 H 1 LIG1 0.0277 25 H -0.9538 -3.7617 2.7631 H 1 LIG1 0.0277 26 H -2.7129 -1.6972 0.3241 H 1 LIG1 0.1222 27 H -3.2243 -3.4053 1.8448 H 1 LIG1 0.0424 28 H -2.7527 -4.0722 0.2933 H 1 LIG1 0.0424 29 H -3.1778 -0.1505 -0.5590 H 1 LIG1 0.0621 30 H -0.1306 -0.7072 -3.5746 H 1 LIG1 0.0621 31 H -4.7868 0.5055 -2.3146 H 1 LIG1 0.0618 32 H -1.7514 -0.0401 -5.3217 H 1 LIG1 0.0618 33 H -4.0830 0.5666 -4.7003 H 1 LIG1 0.0618 34 H 2.5528 0.7450 1.9120 H 1 LIG1 0.0661 35 H 1.5676 2.0116 1.1734 H 1 LIG1 0.0661 36 H 0.9033 1.0171 2.4822 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE PHENMETRAZINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1570 1.4979 0.0492 O.3 1 LIG1 -0.3692 2 N 2.1859 0.1112 1.4396 N.3 1 LIG1 -0.3086 3 C 0.8194 -0.4129 1.3855 C.3 1 LIG1 0.0353 4 C 0.1179 0.0722 0.0882 C.3 1 LIG1 0.0987 5 C 2.2132 1.5662 1.3122 C.3 1 LIG1 0.0197 6 C 1.4887 1.9976 0.0278 C.3 1 LIG1 0.0610 7 C -1.3163 -0.4245 -0.0179 C.ar 1 LIG1 -0.0174 8 C 0.8480 -1.9433 1.5268 C.3 1 LIG1 -0.0470 9 C -1.6378 -1.4946 -0.8808 C.ar 1 LIG1 -0.0561 10 C -2.3317 0.1667 0.7643 C.ar 1 LIG1 -0.0561 11 C -2.9633 -1.9635 -0.9656 C.ar 1 LIG1 -0.0614 12 C -3.6571 -0.3022 0.6790 C.ar 1 LIG1 -0.0614 13 C -3.9733 -1.3670 -0.1865 C.ar 1 LIG1 -0.0617 14 H 0.2632 -0.0173 2.2367 H 1 LIG1 0.0486 15 H 0.6629 -0.3060 -0.7794 H 1 LIG1 0.0662 16 H 2.6245 -0.1665 2.3119 H 1 LIG1 0.1224 17 H 1.7325 2.0255 2.1768 H 1 LIG1 0.0447 18 H 3.2434 1.9224 1.2989 H 1 LIG1 0.0447 19 H 2.0148 1.6409 -0.8592 H 1 LIG1 0.0573 20 H 1.4564 3.0853 -0.0371 H 1 LIG1 0.0573 21 H -0.1578 -2.3592 1.5848 H 1 LIG1 0.0246 22 H 1.3535 -2.4095 0.6804 H 1 LIG1 0.0246 23 H 1.3720 -2.2441 2.4345 H 1 LIG1 0.0246 24 H -0.8686 -1.9613 -1.4787 H 1 LIG1 0.0621 25 H -2.0949 0.9820 1.4323 H 1 LIG1 0.0621 26 H -3.2049 -2.7820 -1.6277 H 1 LIG1 0.0618 27 H -4.4308 0.1546 1.2784 H 1 LIG1 0.0618 28 H -4.9896 -1.7269 -0.2516 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 16 1 6 3 4 1 7 3 8 1 8 3 14 1 9 4 7 1 10 4 15 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 9 ar 17 7 10 ar 18 8 21 1 19 8 22 1 20 8 23 1 21 9 11 ar 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 13 ar 26 11 26 1 27 12 13 ar 28 12 27 1 29 13 28 1 @MOLECULE PHENMETRAZINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0991 1.5004 0.4857 O.3 1 LIG1 -0.3692 2 N 2.3515 -0.1451 0.9333 N.3 1 LIG1 -0.3086 3 C 1.0000 -0.7169 0.9141 C.3 1 LIG1 0.0353 4 C 0.0730 0.1505 0.0210 C.3 1 LIG1 0.0987 5 C 2.3598 1.2680 1.3136 C.3 1 LIG1 0.0197 6 C 1.4030 2.0656 0.4131 C.3 1 LIG1 0.0610 7 C -1.3463 -0.3965 -0.0586 C.ar 1 LIG1 -0.0174 8 C 0.4600 -0.9259 2.3429 C.3 1 LIG1 -0.0470 9 C -1.6204 -1.5057 -0.8872 C.ar 1 LIG1 -0.0561 10 C -2.3905 0.1743 0.7032 C.ar 1 LIG1 -0.0561 11 C -2.9240 -2.0337 -0.9613 C.ar 1 LIG1 -0.0614 12 C -3.6940 -0.3543 0.6291 C.ar 1 LIG1 -0.0614 13 C -3.9615 -1.4575 -0.2037 C.ar 1 LIG1 -0.0617 14 H 1.0648 -1.7066 0.4607 H 1 LIG1 0.0486 15 H 0.4605 0.1441 -0.9999 H 1 LIG1 0.0662 16 H 2.9311 -0.6694 1.5810 H 1 LIG1 0.1224 17 H 2.0657 1.3822 2.3571 H 1 LIG1 0.0447 18 H 3.3697 1.6702 1.2322 H 1 LIG1 0.0447 19 H 1.7548 2.0768 -0.6197 H 1 LIG1 0.0573 20 H 1.3563 3.1033 0.7435 H 1 LIG1 0.0573 21 H -0.4685 -1.4969 2.3345 H 1 LIG1 0.0246 22 H 1.1712 -1.4819 2.9543 H 1 LIG1 0.0246 23 H 0.2559 0.0203 2.8442 H 1 LIG1 0.0246 24 H -0.8289 -1.9554 -1.4690 H 1 LIG1 0.0621 25 H -2.1979 1.0165 1.3514 H 1 LIG1 0.0621 26 H -3.1276 -2.8817 -1.5985 H 1 LIG1 0.0618 27 H -4.4885 0.0863 1.2133 H 1 LIG1 0.0618 28 H -4.9611 -1.8627 -0.2598 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 16 1 6 3 4 1 7 3 8 1 8 3 14 1 9 4 7 1 10 4 15 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 9 ar 17 7 10 ar 18 8 21 1 19 8 22 1 20 8 23 1 21 9 11 ar 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 13 ar 26 11 26 1 27 12 13 ar 28 12 27 1 29 13 28 1 @MOLECULE PHENMETRAZINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5717 0.8244 -0.5098 O.3 1 LIG1 -0.3692 2 N 1.8313 0.6034 2.0093 N.3 1 LIG1 -0.3086 3 C 0.6178 -0.1660 1.7102 C.3 1 LIG1 0.0353 4 C -0.2306 0.5799 0.6457 C.3 1 LIG1 0.0987 5 C 2.5970 0.9371 0.8077 C.3 1 LIG1 0.0197 6 C 1.6959 1.6460 -0.2160 C.3 1 LIG1 0.0610 7 C -1.5182 -0.1562 0.2990 C.ar 1 LIG1 -0.0174 8 C 0.9575 -1.6184 1.3205 C.3 1 LIG1 -0.0470 9 C -2.6153 -0.0968 1.1851 C.ar 1 LIG1 -0.0561 10 C -1.6247 -0.9187 -0.8857 C.ar 1 LIG1 -0.0561 11 C -3.8083 -0.7837 0.8875 C.ar 1 LIG1 -0.0614 12 C -2.8178 -1.6058 -1.1829 C.ar 1 LIG1 -0.0614 13 C -3.9102 -1.5377 -0.2972 C.ar 1 LIG1 -0.0617 14 H 0.0265 -0.2219 2.6248 H 1 LIG1 0.0486 15 H -0.5320 1.5483 1.0506 H 1 LIG1 0.0662 16 H 2.4195 0.0734 2.6445 H 1 LIG1 0.1224 17 H 3.4397 1.5777 1.0684 H 1 LIG1 0.0447 18 H 3.0205 0.0356 0.3647 H 1 LIG1 0.0447 19 H 2.2488 1.8294 -1.1373 H 1 LIG1 0.0573 20 H 1.3686 2.6179 0.1567 H 1 LIG1 0.0573 21 H 0.0580 -2.2310 1.2577 H 1 LIG1 0.0246 22 H 1.4580 -1.6748 0.3538 H 1 LIG1 0.0246 23 H 1.6084 -2.0822 2.0620 H 1 LIG1 0.0246 24 H -2.5436 0.4770 2.0976 H 1 LIG1 0.0621 25 H -0.7921 -0.9851 -1.5705 H 1 LIG1 0.0621 26 H -4.6448 -0.7330 1.5688 H 1 LIG1 0.0618 27 H -2.8939 -2.1867 -2.0902 H 1 LIG1 0.0618 28 H -4.8247 -2.0652 -0.5253 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 16 1 6 3 4 1 7 3 8 1 8 3 14 1 9 4 7 1 10 4 15 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 9 ar 17 7 10 ar 18 8 21 1 19 8 22 1 20 8 23 1 21 9 11 ar 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 13 ar 26 11 26 1 27 12 13 ar 28 12 27 1 29 13 28 1 @MOLECULE PHENMETRAZINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0698 1.5455 0.9899 O.3 1 LIG1 -0.3692 2 N 2.3371 0.0795 0.8150 N.3 1 LIG1 -0.3086 3 C 1.0842 -0.4679 0.2900 C.3 1 LIG1 0.0353 4 C -0.1198 0.1220 1.0728 C.3 1 LIG1 0.0987 5 C 2.3370 1.5403 0.8021 C.3 1 LIG1 0.0197 6 C 1.1171 2.0752 1.5681 C.3 1 LIG1 0.0610 7 C -1.4559 -0.3948 0.5606 C.ar 1 LIG1 -0.0174 8 C 1.1386 -2.0038 0.3232 C.3 1 LIG1 -0.0470 9 C -2.1599 -1.3852 1.2794 C.ar 1 LIG1 -0.0561 10 C -1.9896 0.0962 -0.6505 C.ar 1 LIG1 -0.0561 11 C -3.3890 -1.8739 0.7951 C.ar 1 LIG1 -0.0614 12 C -3.2188 -0.3924 -1.1342 C.ar 1 LIG1 -0.0614 13 C -3.9191 -1.3772 -0.4112 C.ar 1 LIG1 -0.0617 14 H 0.9862 -0.1677 -0.7543 H 1 LIG1 0.0486 15 H -0.0388 -0.1595 2.1249 H 1 LIG1 0.0662 16 H 3.1183 -0.2697 0.2689 H 1 LIG1 0.1224 17 H 3.2560 1.9195 1.2494 H 1 LIG1 0.0447 18 H 2.3137 1.9044 -0.2257 H 1 LIG1 0.0447 19 H 1.0840 3.1630 1.5076 H 1 LIG1 0.0573 20 H 1.1731 1.8164 2.6267 H 1 LIG1 0.0573 21 H 0.2603 -2.4461 -0.1469 H 1 LIG1 0.0246 22 H 2.0114 -2.3775 -0.2130 H 1 LIG1 0.0246 23 H 1.1922 -2.3759 1.3469 H 1 LIG1 0.0246 24 H -1.7585 -1.7753 2.2032 H 1 LIG1 0.0621 25 H -1.4558 0.8496 -1.2112 H 1 LIG1 0.0621 26 H -3.9245 -2.6310 1.3488 H 1 LIG1 0.0618 27 H -3.6237 -0.0123 -2.0606 H 1 LIG1 0.0618 28 H -4.8615 -1.7523 -0.7824 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 16 1 6 3 4 1 7 3 8 1 8 3 14 1 9 4 7 1 10 4 15 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 9 ar 17 7 10 ar 18 8 21 1 19 8 22 1 20 8 23 1 21 9 11 ar 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 13 ar 26 11 26 1 27 12 13 ar 28 12 27 1 29 13 28 1 @MOLECULE PROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6148 1.7355 0.5589 O.3 1 LIG1 -0.4526 2 O -0.7275 3.5426 1.9218 O.2 1 LIG1 -0.2508 3 N 0.7090 -0.7224 3.6127 N.3 1 LIG1 -0.3080 4 C -0.0058 0.5380 0.0173 C.3 1 LIG1 0.1460 5 C 0.8432 -0.1296 1.1707 C.3 1 LIG1 0.0135 6 C 0.8148 0.9113 -1.2691 C.3 1 LIG1 0.0170 7 C -0.0460 -0.5613 2.3693 C.3 1 LIG1 0.0049 8 C -1.1604 -0.4192 -0.3782 C.ar 1 LIG1 -0.0036 9 C 1.7317 -1.3173 0.7387 C.3 1 LIG1 -0.0573 10 C -0.0100 1.4296 -2.4468 C.ar 1 LIG1 -0.0432 11 C -2.4896 -0.1927 0.0656 C.ar 1 LIG1 -0.0548 12 C -0.9174 -1.5644 -1.1771 C.ar 1 LIG1 -0.0548 13 C -0.0565 2.8308 1.1767 C.2 1 LIG1 0.3077 14 C 0.9979 0.5706 4.2260 C.3 1 LIG1 -0.0130 15 C -0.0834 -1.5029 4.5537 C.3 1 LIG1 -0.0130 16 C -0.5458 2.7363 -2.4347 C.ar 1 LIG1 -0.0584 17 C -0.2250 0.6106 -3.5781 C.ar 1 LIG1 -0.0584 18 C -3.5332 -1.0695 -0.2878 C.ar 1 LIG1 -0.0614 19 C -1.9598 -2.4414 -1.5323 C.ar 1 LIG1 -0.0614 20 C 1.3920 3.2307 0.8372 C.3 1 LIG1 0.0421 21 C -3.2704 -2.1942 -1.0889 C.ar 1 LIG1 -0.0617 22 C -1.3015 3.2087 -3.5251 C.ar 1 LIG1 -0.0615 23 C -0.9811 1.0819 -4.6686 C.ar 1 LIG1 -0.0615 24 C -1.5220 2.3809 -4.6418 C.ar 1 LIG1 -0.0617 25 C 1.9553 4.3133 1.7709 C.3 1 LIG1 -0.0552 26 H 1.5567 0.5978 1.5332 H 1 LIG1 0.0353 27 H 1.6193 1.6127 -1.0779 H 1 LIG1 0.0355 28 H 1.3414 0.0327 -1.6356 H 1 LIG1 0.0355 29 H -0.8535 0.1517 2.5413 H 1 LIG1 0.0430 30 H -0.5298 -1.5053 2.1135 H 1 LIG1 0.0430 31 H 1.1486 -2.1821 0.4275 H 1 LIG1 0.0234 32 H 2.4169 -1.0539 -0.0652 H 1 LIG1 0.0234 33 H 2.3543 -1.6486 1.5702 H 1 LIG1 0.0234 34 H -2.7372 0.6529 0.6892 H 1 LIG1 0.0622 35 H 0.0754 -1.7850 -1.5368 H 1 LIG1 0.0622 36 H 1.5302 0.4329 5.1678 H 1 LIG1 0.0391 37 H 1.6302 1.1888 3.5903 H 1 LIG1 0.0391 38 H 0.0823 1.1263 4.4344 H 1 LIG1 0.0391 39 H 0.4582 -1.6413 5.4902 H 1 LIG1 0.0391 40 H -1.0333 -1.0146 4.7767 H 1 LIG1 0.0391 41 H -0.2953 -2.4932 4.1489 H 1 LIG1 0.0391 42 H -0.3842 3.3884 -1.5913 H 1 LIG1 0.0620 43 H 0.1856 -0.3875 -3.6154 H 1 LIG1 0.0620 44 H -4.5379 -0.8781 0.0591 H 1 LIG1 0.0618 45 H -1.7520 -3.3053 -2.1463 H 1 LIG1 0.0618 46 H 2.0703 2.3850 0.8622 H 1 LIG1 0.0375 47 H 1.4070 3.6153 -0.1820 H 1 LIG1 0.0375 48 H -4.0711 -2.8665 -1.3602 H 1 LIG1 0.0618 49 H -1.7113 4.2077 -3.5046 H 1 LIG1 0.0618 50 H -1.1451 0.4464 -5.5263 H 1 LIG1 0.0618 51 H -2.1017 2.7431 -5.4780 H 1 LIG1 0.0618 52 H 2.9798 4.5623 1.4942 H 1 LIG1 0.0235 53 H 1.3701 5.2322 1.7196 H 1 LIG1 0.0235 54 H 1.9667 3.9755 2.8078 H 1 LIG1 0.0235 @BOND 1 1 13 1 2 1 4 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 26 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 11 ar 19 8 12 ar 20 9 31 1 21 9 32 1 22 9 33 1 23 10 16 ar 24 10 17 ar 25 11 18 ar 26 11 34 1 27 12 19 ar 28 12 35 1 29 13 20 1 30 14 36 1 31 14 37 1 32 14 38 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 22 ar 37 16 42 1 38 17 23 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 25 1 45 20 46 1 46 20 47 1 47 21 48 1 48 22 24 ar 49 22 49 1 50 23 24 ar 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @MOLECULE PROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3856 0.9614 -0.3078 O.3 1 LIG1 -0.4526 2 O 3.4363 1.8929 -0.0988 O.2 1 LIG1 -0.2508 3 N 1.0547 -1.9716 2.8920 N.3 1 LIG1 -0.3080 4 C 0.0677 0.5681 0.1488 C.3 1 LIG1 0.1460 5 C 0.1957 -0.0124 1.6112 C.3 1 LIG1 0.0135 6 C -1.0218 1.6909 0.0337 C.3 1 LIG1 0.0170 7 C 1.2603 -1.1393 1.7045 C.3 1 LIG1 0.0049 8 C -0.4052 -0.5890 -0.7716 C.ar 1 LIG1 -0.0036 9 C 0.3825 1.0224 2.7397 C.3 1 LIG1 -0.0573 10 C -1.4993 2.0168 -1.3812 C.ar 1 LIG1 -0.0432 11 C 0.3592 -1.0130 -1.8900 C.ar 1 LIG1 -0.0548 12 C -1.6371 -1.2461 -0.5229 C.ar 1 LIG1 -0.0548 13 C 2.2208 1.9839 0.0652 C.2 1 LIG1 0.3077 14 C 1.0689 -3.3853 2.5391 C.3 1 LIG1 -0.0130 15 C 2.0996 -1.7272 3.8791 C.3 1 LIG1 -0.0130 16 C -2.8509 1.8055 -1.7340 C.ar 1 LIG1 -0.0584 17 C -0.6081 2.5310 -2.3488 C.ar 1 LIG1 -0.0584 18 C -0.0892 -2.0587 -2.7197 C.ar 1 LIG1 -0.0614 19 C -2.0856 -2.2913 -1.3522 C.ar 1 LIG1 -0.0614 20 C 1.6160 3.3005 0.5799 C.3 1 LIG1 0.0421 21 C -1.3110 -2.7002 -2.4516 C.ar 1 LIG1 -0.0617 22 C -3.3023 2.0955 -3.0361 C.ar 1 LIG1 -0.0615 23 C -1.0593 2.8211 -3.6509 C.ar 1 LIG1 -0.0615 24 C -2.4064 2.6030 -3.9956 C.ar 1 LIG1 -0.0617 25 C 2.6687 4.3742 0.8967 C.3 1 LIG1 -0.0552 26 H -0.7635 -0.4714 1.8482 H 1 LIG1 0.0353 27 H -1.8993 1.3473 0.5821 H 1 LIG1 0.0355 28 H -0.7777 2.6159 0.5408 H 1 LIG1 0.0355 29 H 1.1960 -1.7704 0.8183 H 1 LIG1 0.0430 30 H 2.2680 -0.7212 1.6809 H 1 LIG1 0.0430 31 H 1.3931 1.4278 2.7586 H 1 LIG1 0.0234 32 H -0.3284 1.8443 2.6712 H 1 LIG1 0.0234 33 H 0.2125 0.5626 3.7130 H 1 LIG1 0.0234 34 H 1.3005 -0.5476 -2.1397 H 1 LIG1 0.0622 35 H -2.2615 -0.9487 0.3058 H 1 LIG1 0.0622 36 H 0.9039 -4.0036 3.4223 H 1 LIG1 0.0391 37 H 0.2733 -3.6088 1.8272 H 1 LIG1 0.0391 38 H 2.0210 -3.6744 2.0912 H 1 LIG1 0.0391 39 H 1.9200 -2.3167 4.7788 H 1 LIG1 0.0391 40 H 3.0834 -1.9931 3.4894 H 1 LIG1 0.0391 41 H 2.1258 -0.6781 4.1728 H 1 LIG1 0.0391 42 H -3.5494 1.4133 -1.0094 H 1 LIG1 0.0620 43 H 0.4292 2.7002 -2.1074 H 1 LIG1 0.0620 44 H 0.5066 -2.3673 -3.5660 H 1 LIG1 0.0618 45 H -3.0276 -2.7775 -1.1454 H 1 LIG1 0.0618 46 H 0.9428 3.6971 -0.1783 H 1 LIG1 0.0375 47 H 1.0341 3.1316 1.4793 H 1 LIG1 0.0375 48 H -1.6546 -3.5012 -3.0894 H 1 LIG1 0.0618 49 H -4.3364 1.9273 -3.2987 H 1 LIG1 0.0618 50 H -0.3703 3.2099 -4.3861 H 1 LIG1 0.0618 51 H -2.7519 2.8247 -4.9946 H 1 LIG1 0.0618 52 H 2.1896 5.2882 1.2476 H 1 LIG1 0.0235 53 H 3.3540 4.0416 1.6771 H 1 LIG1 0.0235 54 H 3.2569 4.6301 0.0146 H 1 LIG1 0.0235 @BOND 1 1 13 1 2 1 4 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 26 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 11 ar 19 8 12 ar 20 9 31 1 21 9 32 1 22 9 33 1 23 10 16 ar 24 10 17 ar 25 11 18 ar 26 11 34 1 27 12 19 ar 28 12 35 1 29 13 20 1 30 14 36 1 31 14 37 1 32 14 38 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 22 ar 37 16 42 1 38 17 23 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 25 1 45 20 46 1 46 20 47 1 47 21 48 1 48 22 24 ar 49 22 49 1 50 23 24 ar 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @MOLECULE PROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1957 1.9149 0.6674 O.3 1 LIG1 -0.4526 2 O 0.2534 3.8747 1.7032 O.2 1 LIG1 -0.2508 3 N -0.1261 -1.2177 3.6942 N.3 1 LIG1 -0.3080 4 C 0.0524 0.5530 0.2381 C.3 1 LIG1 0.1460 5 C 0.5868 -0.2723 1.4709 C.3 1 LIG1 0.0135 6 C 0.9763 0.4184 -1.0225 C.3 1 LIG1 0.0170 7 C -0.3586 -0.1689 2.7002 C.3 1 LIG1 0.0049 8 C -1.3196 -0.0524 -0.1627 C.ar 1 LIG1 -0.0036 9 C 2.0426 0.0000 1.8996 C.3 1 LIG1 -0.0573 10 C 0.3508 0.8232 -2.3572 C.ar 1 LIG1 -0.0432 11 C -2.5046 0.7290 -0.1773 C.ar 1 LIG1 -0.0548 12 C -1.4191 -1.4145 -0.5452 C.ar 1 LIG1 -0.0548 13 C 0.6449 2.9502 0.9928 C.2 1 LIG1 0.3077 14 C -0.7469 -0.8277 4.9531 C.3 1 LIG1 -0.0130 15 C -0.7122 -2.4857 3.2714 C.3 1 LIG1 -0.0130 16 C -0.0822 2.1480 -2.5861 C.ar 1 LIG1 -0.0584 17 C 0.2014 -0.1363 -3.3835 C.ar 1 LIG1 -0.0584 18 C -3.7397 0.1654 -0.5508 C.ar 1 LIG1 -0.0614 19 C -2.6537 -1.9781 -0.9185 C.ar 1 LIG1 -0.0614 20 C 2.0501 3.0084 0.3713 C.3 1 LIG1 0.0421 21 C -3.8166 -1.1887 -0.9204 C.ar 1 LIG1 -0.0617 22 C -0.6629 2.5055 -3.8182 C.ar 1 LIG1 -0.0615 23 C -0.3794 0.2210 -4.6156 C.ar 1 LIG1 -0.0615 24 C -0.8125 1.5423 -4.8336 C.ar 1 LIG1 -0.0617 25 C 2.8605 4.2395 0.8063 C.3 1 LIG1 -0.0552 26 H 0.6123 -1.3106 1.1499 H 1 LIG1 0.0353 27 H 1.9457 0.8914 -0.9297 H 1 LIG1 0.0355 28 H 1.2409 -0.6350 -1.1170 H 1 LIG1 0.0355 29 H -0.2015 0.8067 3.1629 H 1 LIG1 0.0430 30 H -1.4089 -0.1925 2.4085 H 1 LIG1 0.0430 31 H 2.7363 -0.0526 1.0616 H 1 LIG1 0.0234 32 H 2.3752 -0.7485 2.6191 H 1 LIG1 0.0234 33 H 2.1508 0.9661 2.3904 H 1 LIG1 0.0234 34 H -2.4952 1.7740 0.0927 H 1 LIG1 0.0622 35 H -0.5438 -2.0456 -0.5666 H 1 LIG1 0.0622 36 H -0.5841 -1.5910 5.7149 H 1 LIG1 0.0391 37 H -0.3133 0.1020 5.3236 H 1 LIG1 0.0391 38 H -1.8222 -0.6816 4.8394 H 1 LIG1 0.0391 39 H -0.5642 -3.2464 4.0388 H 1 LIG1 0.0391 40 H -1.7845 -2.3896 3.0938 H 1 LIG1 0.0391 41 H -0.2500 -2.8599 2.3591 H 1 LIG1 0.0391 42 H 0.0174 2.9004 -1.8203 H 1 LIG1 0.0620 43 H 0.5257 -1.1551 -3.2299 H 1 LIG1 0.0620 44 H -4.6305 0.7762 -0.5553 H 1 LIG1 0.0618 45 H -2.7069 -3.0175 -1.2073 H 1 LIG1 0.0618 46 H 2.6236 2.1255 0.6313 H 1 LIG1 0.0375 47 H 1.9533 3.0314 -0.7129 H 1 LIG1 0.0375 48 H -4.7644 -1.6195 -1.2080 H 1 LIG1 0.0618 49 H -0.9953 3.5198 -3.9835 H 1 LIG1 0.0618 50 H -0.4934 -0.5196 -5.3934 H 1 LIG1 0.0618 51 H -1.2587 1.8166 -5.7781 H 1 LIG1 0.0618 52 H 3.8430 4.2373 0.3344 H 1 LIG1 0.0235 53 H 2.3623 5.1672 0.5222 H 1 LIG1 0.0235 54 H 3.0142 4.2535 1.8860 H 1 LIG1 0.0235 @BOND 1 1 13 1 2 1 4 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 26 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 11 ar 19 8 12 ar 20 9 31 1 21 9 32 1 22 9 33 1 23 10 16 ar 24 10 17 ar 25 11 18 ar 26 11 34 1 27 12 19 ar 28 12 35 1 29 13 20 1 30 14 36 1 31 14 37 1 32 14 38 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 22 ar 37 16 42 1 38 17 23 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 25 1 45 20 46 1 46 20 47 1 47 21 48 1 48 22 24 ar 49 22 49 1 50 23 24 ar 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @MOLECULE PROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1301 0.8557 0.2347 O.3 1 LIG1 -0.4526 2 O 1.7163 2.8639 1.2380 O.2 1 LIG1 -0.2508 3 N 0.8610 -1.2609 3.0584 N.3 1 LIG1 -0.3080 4 C -0.2920 0.8086 0.4819 C.3 1 LIG1 0.1460 5 C -0.5028 0.7266 2.0580 C.3 1 LIG1 0.0135 6 C -0.9353 2.0783 -0.1846 C.3 1 LIG1 0.0170 7 C -0.4464 -0.6975 2.7055 C.3 1 LIG1 0.0049 8 C -0.8532 -0.4467 -0.2271 C.ar 1 LIG1 -0.0036 9 C -1.7896 1.4253 2.5570 C.3 1 LIG1 -0.0573 10 C -0.7081 2.2258 -1.6880 C.ar 1 LIG1 -0.0432 11 C -0.0180 -1.3146 -0.9773 C.ar 1 LIG1 -0.0548 12 C -2.2370 -0.7442 -0.1683 C.ar 1 LIG1 -0.0548 13 C 1.9929 1.8359 0.6211 C.2 1 LIG1 0.3077 14 C 1.5822 -1.8836 1.9597 C.3 1 LIG1 -0.0130 15 C 1.7196 -0.3857 3.8444 C.3 1 LIG1 -0.0130 16 C -1.5832 1.6141 -2.6129 C.ar 1 LIG1 -0.0584 17 C 0.3628 3.0090 -2.1706 C.ar 1 LIG1 -0.0584 18 C -0.5462 -2.4472 -1.6257 C.ar 1 LIG1 -0.0614 19 C -2.7663 -1.8761 -0.8168 C.ar 1 LIG1 -0.0614 20 C 3.4304 1.5300 0.2086 C.3 1 LIG1 0.0421 21 C -1.9205 -2.7313 -1.5443 C.ar 1 LIG1 -0.0617 22 C -1.3700 1.7548 -3.9978 C.ar 1 LIG1 -0.0615 23 C 0.5774 3.1505 -3.5551 C.ar 1 LIG1 -0.0615 24 C -0.2868 2.5198 -4.4698 C.ar 1 LIG1 -0.0617 25 C 3.6036 1.4901 -1.3160 C.3 1 LIG1 -0.0552 26 H 0.2482 1.3369 2.5489 H 1 LIG1 0.0353 27 H -2.0156 2.0668 -0.0402 H 1 LIG1 0.0355 28 H -0.6056 2.9949 0.3026 H 1 LIG1 0.0355 29 H -1.0163 -1.4308 2.1371 H 1 LIG1 0.0430 30 H -0.9684 -0.6454 3.6614 H 1 LIG1 0.0430 31 H -1.8338 1.4179 3.6466 H 1 LIG1 0.0234 32 H -1.8289 2.4755 2.2700 H 1 LIG1 0.0234 33 H -2.6972 0.9412 2.2045 H 1 LIG1 0.0234 34 H 1.0417 -1.1336 -1.0726 H 1 LIG1 0.0622 35 H -2.9165 -0.0996 0.3632 H 1 LIG1 0.0622 36 H 2.4179 -2.4675 2.3465 H 1 LIG1 0.0391 37 H 0.9330 -2.5648 1.4094 H 1 LIG1 0.0391 38 H 1.9890 -1.1516 1.2676 H 1 LIG1 0.0391 39 H 2.5565 -0.9507 4.2558 H 1 LIG1 0.0391 40 H 2.1310 0.4236 3.2415 H 1 LIG1 0.0391 41 H 1.1681 0.0474 4.6794 H 1 LIG1 0.0391 42 H -2.4225 1.0302 -2.2664 H 1 LIG1 0.0620 43 H 1.0270 3.5074 -1.4808 H 1 LIG1 0.0620 44 H 0.1061 -3.0981 -2.1891 H 1 LIG1 0.0618 45 H -3.8244 -2.0850 -0.7595 H 1 LIG1 0.0618 46 H 4.0906 2.2840 0.6379 H 1 LIG1 0.0375 47 H 3.7203 0.5725 0.6418 H 1 LIG1 0.0375 48 H -2.3256 -3.5994 -2.0433 H 1 LIG1 0.0618 49 H -2.0394 1.2770 -4.6978 H 1 LIG1 0.0618 50 H 1.4038 3.7456 -3.9148 H 1 LIG1 0.0618 51 H -0.1232 2.6284 -5.5319 H 1 LIG1 0.0618 52 H 4.6360 1.2594 -1.5787 H 1 LIG1 0.0235 53 H 2.9698 0.7295 -1.7737 H 1 LIG1 0.0235 54 H 3.3559 2.4511 -1.7678 H 1 LIG1 0.0235 @BOND 1 1 13 1 2 1 4 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 26 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 11 ar 19 8 12 ar 20 9 31 1 21 9 32 1 22 9 33 1 23 10 16 ar 24 10 17 ar 25 11 18 ar 26 11 34 1 27 12 19 ar 28 12 35 1 29 13 20 1 30 14 36 1 31 14 37 1 32 14 38 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 22 ar 37 16 42 1 38 17 23 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 25 1 45 20 46 1 46 20 47 1 47 21 48 1 48 22 24 ar 49 22 49 1 50 23 24 ar 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7097 1.5395 -1.0352 O.2 1 LIG1 -0.2740 2 O 3.0300 -0.9325 0.3651 O.2 1 LIG1 -0.2742 3 O 2.6110 3.3352 1.4700 O.2 1 LIG1 -0.2518 4 N 0.8654 2.4370 0.3088 N.am 1 LIG1 -0.2279 5 N 2.7297 1.1939 0.8966 N.am 1 LIG1 -0.2388 6 C 0.7911 -0.0869 -0.0851 C.3 1 LIG1 0.1401 7 C -0.0934 -0.7710 1.0399 C.3 1 LIG1 0.0405 8 C 0.7068 -0.8217 -1.4761 C.3 1 LIG1 -0.0114 9 C 0.2715 1.3759 -0.3041 C.2 1 LIG1 0.2393 10 C 2.2741 0.0366 0.3979 C.2 1 LIG1 0.2369 11 C -1.6075 -0.8557 0.7320 C.3 1 LIG1 -0.0500 12 C 2.0765 2.3681 0.9278 C.2 1 LIG1 0.3146 13 C 1.1755 -2.2678 -1.5640 C.2 1 LIG1 -0.0896 14 C 0.3606 -2.0973 1.5162 C.1 1 LIG1 -0.0976 15 C 0.1965 3.7498 0.2247 C.3 1 LIG1 0.0124 16 C 0.3783 -3.3044 -1.8649 C.2 1 LIG1 -0.1026 17 C 0.7572 -3.1899 1.8908 C.1 1 LIG1 -0.1022 18 C 1.2653 -4.5070 2.3035 C.3 1 LIG1 0.0063 19 C 2.3101 -5.0747 1.3351 C.3 1 LIG1 -0.0543 20 H -0.0054 -0.1500 1.9333 H 1 LIG1 0.0445 21 H -0.3164 -0.7983 -1.8529 H 1 LIG1 0.0322 22 H 1.2919 -0.2666 -2.2112 H 1 LIG1 0.0322 23 H -2.1524 -1.3274 1.5514 H 1 LIG1 0.0242 24 H -2.0620 0.1250 0.5997 H 1 LIG1 0.0242 25 H -1.8069 -1.4418 -0.1653 H 1 LIG1 0.0242 26 H 3.6636 1.1857 1.2796 H 1 LIG1 0.1591 27 H 2.2207 -2.4628 -1.3796 H 1 LIG1 0.0567 28 H 0.4664 4.4284 1.0353 H 1 LIG1 0.0434 29 H 0.4509 4.2392 -0.7163 H 1 LIG1 0.0434 30 H -0.8904 3.6620 0.2737 H 1 LIG1 0.0434 31 H 0.7716 -4.3089 -1.9162 H 1 LIG1 0.0532 32 H -0.6746 -3.1658 -2.0620 H 1 LIG1 0.0532 33 H 1.6915 -4.4035 3.3017 H 1 LIG1 0.0395 34 H 0.4150 -5.1846 2.3832 H 1 LIG1 0.0395 35 H 2.6666 -6.0463 1.6775 H 1 LIG1 0.0239 36 H 1.8942 -5.2086 0.3357 H 1 LIG1 0.0239 37 H 3.1750 -4.4151 1.2523 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5981 1.5941 -1.0564 O.2 1 LIG1 -0.2740 2 O 3.0271 -1.0066 0.4103 O.2 1 LIG1 -0.2742 3 O 2.7279 3.2689 1.5244 O.2 1 LIG1 -0.2518 4 N 0.9778 2.4337 0.3237 N.am 1 LIG1 -0.2279 5 N 2.7870 1.1268 0.9446 N.am 1 LIG1 -0.2388 6 C 0.8274 -0.0849 -0.0822 C.3 1 LIG1 0.1401 7 C -0.1025 -0.7428 1.0216 C.3 1 LIG1 0.0405 8 C 0.7473 -0.8118 -1.4776 C.3 1 LIG1 -0.0114 9 C 0.3617 1.3951 -0.3059 C.2 1 LIG1 0.2393 10 C 2.3034 -0.0128 0.4317 C.2 1 LIG1 0.2369 11 C -1.6119 -0.7757 0.6823 C.3 1 LIG1 -0.0500 12 C 2.1728 2.3221 0.9672 C.2 1 LIG1 0.3146 13 C 1.1690 -2.2725 -1.5617 C.2 1 LIG1 -0.0896 14 C 0.2969 -2.0852 1.5018 C.1 1 LIG1 -0.0976 15 C 0.3549 3.7684 0.2315 C.3 1 LIG1 0.0124 16 C 0.3440 -3.2807 -1.8833 C.2 1 LIG1 -0.1026 17 C 0.6490 -3.1917 1.8801 C.1 1 LIG1 -0.1022 18 C 1.1040 -4.5264 2.2979 C.3 1 LIG1 0.0063 19 C 2.1468 -5.1269 1.3474 C.3 1 LIG1 -0.0543 20 H -0.0123 -0.1281 1.9191 H 1 LIG1 0.0445 21 H -0.2665 -0.7528 -1.8752 H 1 LIG1 0.0322 22 H 1.3658 -0.2742 -2.1983 H 1 LIG1 0.0322 23 H -2.1891 -1.2315 1.4885 H 1 LIG1 0.0242 24 H -2.0305 0.2200 0.5445 H 1 LIG1 0.0242 25 H -1.8122 -1.3519 -0.2212 H 1 LIG1 0.0242 26 H 3.7119 1.0860 1.3467 H 1 LIG1 0.1591 27 H 2.2031 -2.5032 -1.3565 H 1 LIG1 0.0567 28 H 0.6302 4.4345 1.0505 H 1 LIG1 0.0434 29 H 0.6451 4.2524 -0.7019 H 1 LIG1 0.0434 30 H -0.7351 3.7168 0.2575 H 1 LIG1 0.0434 31 H 0.7044 -4.2977 -1.9305 H 1 LIG1 0.0532 32 H -0.6994 -3.1062 -2.1014 H 1 LIG1 0.0532 33 H 1.5145 -4.4402 3.3042 H 1 LIG1 0.0395 34 H 0.2297 -5.1748 2.3595 H 1 LIG1 0.0395 35 H 2.4635 -6.1111 1.6932 H 1 LIG1 0.0239 36 H 1.7455 -5.2440 0.3400 H 1 LIG1 0.0239 37 H 3.0351 -4.4970 1.2829 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0159 1.0470 -1.4735 O.2 1 LIG1 -0.2740 2 O 2.3203 -0.8082 1.3564 O.2 1 LIG1 -0.2742 3 O 1.8788 3.5781 0.9433 O.2 1 LIG1 -0.2518 4 N 0.4091 2.3286 -0.2753 N.am 1 LIG1 -0.2279 5 N 2.0425 1.3709 1.0656 N.am 1 LIG1 -0.2388 6 C 0.5891 -0.2244 -0.2369 C.3 1 LIG1 0.1401 7 C -0.5457 -1.1097 0.4258 C.3 1 LIG1 0.0405 8 C 1.1737 -0.8609 -1.5505 C.3 1 LIG1 -0.0114 9 C -0.0593 1.1215 -0.6964 C.2 1 LIG1 0.2393 10 C 1.7201 0.1015 0.7859 C.2 1 LIG1 0.2369 11 C -1.2117 -0.4753 1.6721 C.3 1 LIG1 -0.0500 12 C 1.4555 2.4799 0.5838 C.2 1 LIG1 0.3146 13 C 2.1393 -2.0323 -1.4258 C.2 1 LIG1 -0.0896 14 C -0.1975 -2.5148 0.7272 C.1 1 LIG1 -0.0976 15 C -0.2728 3.5306 -0.7944 C.3 1 LIG1 0.0124 16 C 1.9517 -3.2341 -1.9924 C.2 1 LIG1 -0.1026 17 C 0.0973 -3.6675 1.0026 C.1 1 LIG1 -0.1022 18 C 0.4910 -5.0474 1.3257 C.3 1 LIG1 0.0063 19 C 2.0026 -5.2084 1.5275 C.3 1 LIG1 -0.0543 20 H -1.3395 -1.2251 -0.3135 H 1 LIG1 0.0445 21 H 0.3499 -1.1760 -2.1934 H 1 LIG1 0.0322 22 H 1.7102 -0.1003 -2.1210 H 1 LIG1 0.0322 23 H -2.0422 -1.0866 2.0288 H 1 LIG1 0.0242 24 H -0.5101 -0.3711 2.5007 H 1 LIG1 0.0242 25 H -1.6243 0.5116 1.4641 H 1 LIG1 0.0242 26 H 2.7984 1.5102 1.7198 H 1 LIG1 0.1591 27 H 3.0394 -1.8683 -0.8525 H 1 LIG1 0.0567 28 H 0.1200 4.4787 -0.4259 H 1 LIG1 0.0434 29 H -0.2014 3.5676 -1.8828 H 1 LIG1 0.0434 30 H -1.3313 3.5124 -0.5292 H 1 LIG1 0.0434 31 H 2.6792 -4.0232 -1.8719 H 1 LIG1 0.0532 32 H 1.0715 -3.4473 -2.5811 H 1 LIG1 0.0532 33 H -0.0452 -5.3465 2.2266 H 1 LIG1 0.0395 34 H 0.1472 -5.6913 0.5159 H 1 LIG1 0.0395 35 H 2.2524 -6.2425 1.7656 H 1 LIG1 0.0239 36 H 2.5555 -4.9335 0.6285 H 1 LIG1 0.0239 37 H 2.3629 -4.5842 2.3463 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8897 -0.1375 -1.5955 O.2 1 LIG1 -0.2740 2 O -1.8119 -0.2889 1.3915 O.2 1 LIG1 -0.2742 3 O 2.0124 1.5959 2.5951 O.2 1 LIG1 -0.2518 4 N 1.9511 0.7799 0.4653 N.am 1 LIG1 -0.2279 5 N 0.1447 0.6162 1.9136 N.am 1 LIG1 -0.2388 6 C -0.1345 -0.4686 -0.3426 C.3 1 LIG1 0.1401 7 C -0.1133 -2.0461 -0.4885 C.3 1 LIG1 0.0405 8 C -1.0905 0.1867 -1.3981 C.3 1 LIG1 -0.0114 9 C 1.3166 0.0980 -0.5288 C.2 1 LIG1 0.2393 10 C -0.6549 -0.0357 1.0599 C.2 1 LIG1 0.2369 11 C -1.4892 -2.7500 -0.4413 C.3 1 LIG1 -0.0500 12 C 1.4064 1.0219 1.6907 C.2 1 LIG1 0.3146 13 C -0.8418 -0.1634 -2.8590 C.2 1 LIG1 -0.0896 14 C 0.8122 -2.7283 0.4465 C.1 1 LIG1 -0.0976 15 C 3.3284 1.2396 0.1976 C.3 1 LIG1 0.0124 16 C -1.7178 -0.8067 -3.6455 C.2 1 LIG1 -0.1026 17 C 1.6014 -3.2164 1.2399 C.1 1 LIG1 -0.1022 18 C 2.5750 -3.7307 2.2144 C.3 1 LIG1 0.0063 19 C 3.3607 -2.6133 2.9123 C.3 1 LIG1 -0.0543 20 H 0.3020 -2.2774 -1.4703 H 1 LIG1 0.0445 21 H -2.1323 -0.0438 -1.1711 H 1 LIG1 0.0322 22 H -1.0220 1.2734 -1.3237 H 1 LIG1 0.0322 23 H -1.3911 -3.8090 -0.6843 H 1 LIG1 0.0242 24 H -1.9520 -2.6944 0.5439 H 1 LIG1 0.0242 25 H -2.1910 -2.3337 -1.1615 H 1 LIG1 0.0242 26 H -0.2456 0.8366 2.8180 H 1 LIG1 0.1591 27 H 0.1027 0.1388 -3.2852 H 1 LIG1 0.0567 28 H 4.0071 0.3860 0.1650 H 1 LIG1 0.0434 29 H 3.3921 1.7556 -0.7621 H 1 LIG1 0.0434 30 H 3.7260 1.9388 0.9342 H 1 LIG1 0.0434 31 H -1.4815 -1.0220 -4.6772 H 1 LIG1 0.0532 32 H -2.6799 -1.1267 -3.2733 H 1 LIG1 0.0532 33 H 2.0331 -4.3285 2.9475 H 1 LIG1 0.0395 34 H 3.2551 -4.4011 1.6883 H 1 LIG1 0.0395 35 H 4.0726 -3.0289 3.6258 H 1 LIG1 0.0239 36 H 3.9232 -2.0143 2.1947 H 1 LIG1 0.0239 37 H 2.6972 -1.9424 3.4598 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE THIOPENTAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1381 1.7274 -0.3954 N.am 1 LIG1 -0.1584 2 C 0.0474 0.3618 -0.1929 C.2 1 LIG1 0.2535 3 C 2.5408 0.7849 -0.2502 C.2 1 LIG1 0.2338 4 C 1.4439 -0.1732 0.3313 C.3 1 LIG1 0.1272 5 N 2.2175 2.0378 -0.5877 N.am 1 LIG1 -0.2662 6 C 0.9060 2.4704 -0.5628 C.2 1 LIG1 0.1496 7 S 0.7095 4.2467 -0.8395 S.3 1 LIG1 -0.1101 8 O -0.8988 -0.4130 -0.3129 O.2 1 LIG1 -0.2725 9 O 3.7067 0.4043 -0.3628 O.2 1 LIG1 -0.2743 10 C 1.4719 -0.0741 1.9148 C.3 1 LIG1 -0.0214 11 C 1.8023 -1.6179 -0.1974 C.3 1 LIG1 -0.0331 12 C 0.4648 -0.9746 2.6875 C.3 1 LIG1 -0.0493 13 C 2.8687 -0.1158 2.5853 C.3 1 LIG1 -0.0610 14 C 0.7269 -2.7188 -0.3104 C.3 1 LIG1 -0.0639 15 C 0.9938 -2.3450 3.1622 C.3 1 LIG1 -0.0556 16 C -0.1184 -3.2361 3.7260 C.3 1 LIG1 -0.0653 17 H 2.9477 2.6684 -0.8846 H 1 LIG1 0.1565 18 H -0.6242 4.2724 -0.7651 H 1 LIG1 0.1096 19 H 1.1186 0.9362 2.1315 H 1 LIG1 0.0313 20 H 2.2491 -1.5519 -1.1913 H 1 LIG1 0.0277 21 H 2.5997 -2.0179 0.4280 H 1 LIG1 0.0277 22 H 0.1448 -0.4325 3.5785 H 1 LIG1 0.0268 23 H -0.4492 -1.1138 2.1139 H 1 LIG1 0.0268 24 H 2.7795 -0.0493 3.6699 H 1 LIG1 0.0233 25 H 3.4994 0.7215 2.2882 H 1 LIG1 0.0233 26 H 3.4064 -1.0354 2.3559 H 1 LIG1 0.0233 27 H 0.0842 -2.7834 0.5644 H 1 LIG1 0.0230 28 H 1.1979 -3.6934 -0.4398 H 1 LIG1 0.0230 29 H 0.0908 -2.5658 -1.1821 H 1 LIG1 0.0230 30 H 1.4957 -2.8724 2.3537 H 1 LIG1 0.0263 31 H 1.7475 -2.2037 3.9369 H 1 LIG1 0.0263 32 H 0.2843 -4.1894 4.0689 H 1 LIG1 0.0230 33 H -0.6136 -2.7599 4.5726 H 1 LIG1 0.0230 34 H -0.8749 -3.4481 2.9699 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 17 1 12 6 7 1 13 7 18 1 14 10 12 1 15 10 13 1 16 10 19 1 17 11 14 1 18 11 20 1 19 11 21 1 20 12 15 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 16 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE THIOPENTAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9562 2.4883 -0.1618 N.am 1 LIG1 -0.1584 2 C 2.5401 1.3051 0.2796 C.2 1 LIG1 0.2535 3 C 0.5387 0.0622 -0.6583 C.2 1 LIG1 0.2338 4 C 1.6680 -0.0057 0.4332 C.3 1 LIG1 0.1272 5 N 0.1950 1.2454 -1.1799 N.am 1 LIG1 -0.2662 6 C 0.8561 2.4081 -0.8343 C.2 1 LIG1 0.1496 7 S 0.0671 3.9153 -1.4477 S.3 1 LIG1 -0.1101 8 O 3.7156 1.2771 0.6473 O.2 1 LIG1 -0.2725 9 O -0.0835 -0.9390 -1.0061 O.2 1 LIG1 -0.2743 10 C 0.9962 -0.0034 1.8713 C.3 1 LIG1 -0.0214 11 C 2.6453 -1.2264 0.2156 C.3 1 LIG1 -0.0331 12 C 0.1285 -1.2391 2.2514 C.3 1 LIG1 -0.0493 13 C 1.9159 0.3955 3.0533 C.3 1 LIG1 -0.0610 14 C 2.1117 -2.5929 -0.2627 C.3 1 LIG1 -0.0639 15 C 0.8458 -2.3794 3.0054 C.3 1 LIG1 -0.0556 16 C -0.0403 -3.6195 3.1657 C.3 1 LIG1 -0.0653 17 H -0.5801 1.2847 -1.8255 H 1 LIG1 0.1565 18 H 0.9603 4.7757 -0.9508 H 1 LIG1 0.1096 19 H 0.2680 0.8094 1.8301 H 1 LIG1 0.0313 20 H 3.1874 -1.3996 1.1448 H 1 LIG1 0.0277 21 H 3.4211 -0.9597 -0.5044 H 1 LIG1 0.0277 22 H -0.3799 -1.6426 1.3790 H 1 LIG1 0.0268 23 H -0.6798 -0.8932 2.8972 H 1 LIG1 0.0268 24 H 2.7767 -0.2668 3.1426 H 1 LIG1 0.0233 25 H 2.2880 1.4160 2.9670 H 1 LIG1 0.0233 26 H 1.3720 0.3573 3.9976 H 1 LIG1 0.0233 27 H 1.8501 -2.5695 -1.3206 H 1 LIG1 0.0230 28 H 2.8797 -3.3582 -0.1499 H 1 LIG1 0.0230 29 H 1.2370 -2.9286 0.2893 H 1 LIG1 0.0230 30 H 1.7659 -2.6657 2.5006 H 1 LIG1 0.0263 31 H 1.1444 -2.0395 3.9971 H 1 LIG1 0.0263 32 H 0.4831 -4.4025 3.7147 H 1 LIG1 0.0230 33 H -0.9536 -3.3831 3.7123 H 1 LIG1 0.0230 34 H -0.3252 -4.0280 2.1957 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 17 1 12 6 7 1 13 7 18 1 14 10 12 1 15 10 13 1 16 10 19 1 17 11 14 1 18 11 20 1 19 11 21 1 20 12 15 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 16 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE THIOPENTAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5261 1.9281 0.1336 N.am 1 LIG1 -0.1584 2 C 0.2446 0.5653 0.1222 C.2 1 LIG1 0.2535 3 C 2.6138 0.1910 -0.7414 C.2 1 LIG1 0.2338 4 C 1.4095 -0.4930 -0.0070 C.3 1 LIG1 0.1272 5 N 2.6610 1.5229 -0.8514 N.am 1 LIG1 -0.2662 6 C 1.6650 2.3252 -0.3296 C.2 1 LIG1 0.1496 7 S 2.0559 4.0905 -0.3522 S.3 1 LIG1 -0.1101 8 O -0.9072 0.1623 0.2716 O.2 1 LIG1 -0.2725 9 O 3.5432 -0.4883 -1.1774 O.2 1 LIG1 -0.2743 10 C 1.8883 -1.0145 1.4131 C.3 1 LIG1 -0.0214 11 C 0.9808 -1.6752 -0.9577 C.3 1 LIG1 -0.0331 12 C 0.7460 -1.3915 2.4016 C.3 1 LIG1 -0.0493 13 C 2.8499 -0.0568 2.1682 C.3 1 LIG1 -0.0610 14 C -0.0577 -2.7133 -0.4931 C.3 1 LIG1 -0.0639 15 C 1.1298 -2.4862 3.4133 C.3 1 LIG1 -0.0556 16 C -0.0282 -2.8481 4.3500 C.3 1 LIG1 -0.0653 17 H 3.4688 1.9466 -1.2837 H 1 LIG1 0.1565 18 H 0.9116 4.5136 0.1923 H 1 LIG1 0.1096 19 H 2.4506 -1.9295 1.2198 H 1 LIG1 0.0313 20 H 0.6137 -1.2492 -1.8934 H 1 LIG1 0.0277 21 H 1.8546 -2.2623 -1.2433 H 1 LIG1 0.0277 22 H 0.4174 -0.4999 2.9379 H 1 LIG1 0.0268 23 H -0.1406 -1.7358 1.8791 H 1 LIG1 0.0268 24 H 3.1135 -0.4417 3.1521 H 1 LIG1 0.0233 25 H 3.7966 0.0843 1.6472 H 1 LIG1 0.0233 26 H 2.3992 0.9243 2.3195 H 1 LIG1 0.0233 27 H -0.2596 -3.4202 -1.2980 H 1 LIG1 0.0230 28 H 0.3114 -3.3005 0.3472 H 1 LIG1 0.0230 29 H -1.0145 -2.2728 -0.2198 H 1 LIG1 0.0230 30 H 1.4460 -3.3822 2.8782 H 1 LIG1 0.0263 31 H 1.9818 -2.1713 4.0146 H 1 LIG1 0.0263 32 H 0.2693 -3.6268 5.0524 H 1 LIG1 0.0230 33 H -0.3508 -1.9827 4.9296 H 1 LIG1 0.0230 34 H -0.8880 -3.2166 3.7898 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 17 1 12 6 7 1 13 7 18 1 14 10 12 1 15 10 13 1 16 10 19 1 17 11 14 1 18 11 20 1 19 11 21 1 20 12 15 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 16 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE THIOPENTAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.7858 2.1199 0.4702 N.am 1 LIG1 -0.1584 2 C 2.3274 0.8632 0.7225 C.2 1 LIG1 0.2535 3 C 0.1549 -0.1170 -0.2334 C.2 1 LIG1 0.2338 4 C 1.6170 -0.4491 0.2117 C.3 1 LIG1 0.1272 5 N -0.2337 1.1545 -0.3596 N.am 1 LIG1 -0.2662 6 C 0.6015 2.2050 -0.0381 C.2 1 LIG1 0.1496 7 S -0.1119 3.8337 -0.3683 S.3 1 LIG1 -0.1101 8 O 3.4087 0.7524 1.2975 O.2 1 LIG1 -0.2725 9 O -0.6431 -1.0234 -0.4693 O.2 1 LIG1 -0.2743 10 C 1.5729 -1.5566 1.3448 C.3 1 LIG1 -0.0214 11 C 2.4094 -0.9189 -1.0521 C.3 1 LIG1 -0.0331 12 C 0.8741 -1.0772 2.6504 C.3 1 LIG1 -0.0493 13 C 2.9340 -2.2167 1.6842 C.3 1 LIG1 -0.0610 14 C 1.9640 -2.2329 -1.7244 C.3 1 LIG1 -0.0639 15 C 0.4295 -2.2137 3.5879 C.3 1 LIG1 -0.0556 16 C -0.3492 -1.6977 4.8031 C.3 1 LIG1 -0.0653 17 H -1.1716 1.3446 -0.6808 H 1 LIG1 0.1565 18 H 0.9307 4.5528 0.0569 H 1 LIG1 0.1096 19 H 0.9590 -2.3718 0.9600 H 1 LIG1 0.0313 20 H 2.3654 -0.1342 -1.8099 H 1 LIG1 0.0277 21 H 3.4707 -1.0029 -0.8160 H 1 LIG1 0.0277 22 H 1.5320 -0.3998 3.1961 H 1 LIG1 0.0268 23 H -0.0137 -0.4925 2.4118 H 1 LIG1 0.0268 24 H 2.7940 -3.1047 2.2992 H 1 LIG1 0.0233 25 H 3.4700 -2.5558 0.8000 H 1 LIG1 0.0233 26 H 3.5940 -1.5529 2.2404 H 1 LIG1 0.0233 27 H 2.6310 -2.4774 -2.5512 H 1 LIG1 0.0230 28 H 1.9858 -3.0756 -1.0347 H 1 LIG1 0.0230 29 H 0.9595 -2.1631 -2.1399 H 1 LIG1 0.0230 30 H -0.1945 -2.9197 3.0388 H 1 LIG1 0.0263 31 H 1.2940 -2.7736 3.9430 H 1 LIG1 0.0263 32 H -0.6494 -2.5218 5.4505 H 1 LIG1 0.0230 33 H 0.2564 -1.0121 5.3965 H 1 LIG1 0.0230 34 H -1.2528 -1.1694 4.4976 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 6 2 3 2 4 1 4 2 8 2 5 3 5 am 6 3 9 2 7 3 4 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 17 1 12 6 7 1 13 7 18 1 14 10 12 1 15 10 13 1 16 10 19 1 17 11 14 1 18 11 20 1 19 11 21 1 20 12 15 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 16 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE PHENYLPROPANOLAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3000 1.6542 0.1630 O.3 1 LIG1 -0.3856 2 N 0.8003 -1.8355 1.3654 N.3 1 LIG1 -0.3251 3 C 0.2167 0.2437 0.1033 C.3 1 LIG1 0.0950 4 C 0.8139 -0.3625 1.3979 C.3 1 LIG1 0.0324 5 C 0.8914 -0.2912 -1.1541 C.ar 1 LIG1 -0.0177 6 C 0.0943 0.1381 2.6619 C.3 1 LIG1 -0.0472 7 C 2.2109 0.0948 -1.4785 C.ar 1 LIG1 -0.0561 8 C 0.2021 -1.1843 -2.0031 C.ar 1 LIG1 -0.0561 9 C 2.8328 -0.4055 -2.6389 C.ar 1 LIG1 -0.0614 10 C 0.8245 -1.6846 -3.1634 C.ar 1 LIG1 -0.0614 11 C 2.1397 -1.2952 -3.4818 C.ar 1 LIG1 -0.0617 12 H -0.8444 -0.0061 0.0570 H 1 LIG1 0.0659 13 H 1.8530 -0.0379 1.4657 H 1 LIG1 0.0484 14 H 0.5301 -0.2995 3.5605 H 1 LIG1 0.0246 15 H 0.1676 1.2209 2.7646 H 1 LIG1 0.0246 16 H -0.9642 -0.1238 2.6449 H 1 LIG1 0.0246 17 H 2.7498 0.7760 -0.8360 H 1 LIG1 0.0621 18 H -0.8061 -1.4918 -1.7664 H 1 LIG1 0.0621 19 H 1.2694 -2.2155 2.1862 H 1 LIG1 0.1185 20 H 1.3043 -2.1753 0.5470 H 1 LIG1 0.1185 21 H -0.1433 2.0103 -0.5917 H 1 LIG1 0.2103 22 H 3.8419 -0.1068 -2.8820 H 1 LIG1 0.0618 23 H 0.2928 -2.3679 -3.8091 H 1 LIG1 0.0618 24 H 2.6166 -1.6792 -4.3716 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 3 1 3 2 19 1 4 2 20 1 5 2 4 1 6 3 4 1 7 3 5 1 8 3 12 1 9 4 6 1 10 4 13 1 11 5 7 ar 12 5 8 ar 13 6 14 1 14 6 15 1 15 6 16 1 16 7 9 ar 17 7 17 1 18 8 10 ar 19 8 18 1 20 9 11 ar 21 9 22 1 22 10 11 ar 23 10 23 1 24 11 24 1 @MOLECULE PHENYLPROPANOLAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2861 -0.1869 -0.3206 O.3 1 LIG1 -0.3856 2 N -0.2627 -0.1535 2.4287 N.3 1 LIG1 -0.3251 3 C 0.0778 0.0496 -0.0282 C.3 1 LIG1 0.0950 4 C 0.4302 -0.7292 1.2643 C.3 1 LIG1 0.0324 5 C 0.9588 -0.3182 -1.2159 C.ar 1 LIG1 -0.0177 6 C 1.9429 -0.8062 1.5376 C.3 1 LIG1 -0.0472 7 C 0.8318 -1.5799 -1.8386 C.ar 1 LIG1 -0.0561 8 C 1.9159 0.6002 -1.6996 C.ar 1 LIG1 -0.0561 9 C 1.6520 -1.9182 -2.9324 C.ar 1 LIG1 -0.0614 10 C 2.7361 0.2612 -2.7934 C.ar 1 LIG1 -0.0614 11 C 2.6043 -0.9977 -3.4102 C.ar 1 LIG1 -0.0617 12 H 0.1906 1.1187 0.1591 H 1 LIG1 0.0659 13 H 0.0898 -1.7573 1.1330 H 1 LIG1 0.0484 14 H 2.1449 -1.3248 2.4753 H 1 LIG1 0.0246 15 H 2.4709 -1.3512 0.7549 H 1 LIG1 0.0246 16 H 2.3829 0.1891 1.6080 H 1 LIG1 0.0246 17 H 0.1053 -2.2926 -1.4762 H 1 LIG1 0.0621 18 H 2.0278 1.5675 -1.2318 H 1 LIG1 0.0621 19 H -0.1198 -0.7347 3.2532 H 1 LIG1 0.1185 20 H -1.2665 -0.1219 2.2528 H 1 LIG1 0.1185 21 H -1.5298 0.3536 -1.0564 H 1 LIG1 0.2103 22 H 1.5509 -2.8845 -3.4042 H 1 LIG1 0.0618 23 H 3.4673 0.9672 -3.1588 H 1 LIG1 0.0618 24 H 3.2336 -1.2573 -4.2487 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 3 1 3 2 19 1 4 2 20 1 5 2 4 1 6 3 4 1 7 3 5 1 8 3 12 1 9 4 6 1 10 4 13 1 11 5 7 ar 12 5 8 ar 13 6 14 1 14 6 15 1 15 6 16 1 16 7 9 ar 17 7 17 1 18 8 10 ar 19 8 18 1 20 9 11 ar 21 9 22 1 22 10 11 ar 23 10 23 1 24 11 24 1 @MOLECULE PHENYLPROPANOLAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3637 1.2593 0.3752 O.3 1 LIG1 -0.3856 2 N 1.8695 -1.1989 1.4265 N.3 1 LIG1 -0.3251 3 C 0.1526 -0.0788 -0.0361 C.3 1 LIG1 0.0950 4 C 0.4329 -1.0608 1.1278 C.3 1 LIG1 0.0324 5 C 0.8992 -0.4436 -1.3150 C.ar 1 LIG1 -0.0177 6 C -0.3836 -0.7445 2.3907 C.3 1 LIG1 -0.0472 7 C 2.1483 0.1416 -1.6244 C.ar 1 LIG1 -0.0561 8 C 0.3405 -1.3885 -2.2026 C.ar 1 LIG1 -0.0561 9 C 2.8255 -0.2119 -2.8077 C.ar 1 LIG1 -0.0614 10 C 1.0178 -1.7415 -3.3860 C.ar 1 LIG1 -0.0614 11 C 2.2602 -1.1528 -3.6893 C.ar 1 LIG1 -0.0617 12 H -0.9118 -0.1393 -0.2680 H 1 LIG1 0.0659 13 H 0.0857 -2.0357 0.7833 H 1 LIG1 0.0484 14 H -0.2521 -1.5194 3.1463 H 1 LIG1 0.0246 15 H -0.0826 0.2043 2.8360 H 1 LIG1 0.0246 16 H -1.4485 -0.6838 2.1648 H 1 LIG1 0.0246 17 H 2.5961 0.8597 -0.9530 H 1 LIG1 0.0621 18 H -0.6111 -1.8477 -1.9776 H 1 LIG1 0.0621 19 H 2.0260 -1.9424 2.1051 H 1 LIG1 0.1185 20 H 2.3851 -1.4437 0.5821 H 1 LIG1 0.1185 21 H 0.0735 1.8330 -0.3169 H 1 LIG1 0.2103 22 H 3.7799 0.2382 -3.0380 H 1 LIG1 0.0618 23 H 0.5842 -2.4648 -4.0609 H 1 LIG1 0.0618 24 H 2.7799 -1.4239 -4.5965 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 3 1 3 2 19 1 4 2 20 1 5 2 4 1 6 3 4 1 7 3 5 1 8 3 12 1 9 4 6 1 10 4 13 1 11 5 7 ar 12 5 8 ar 13 6 14 1 14 6 15 1 15 6 16 1 16 7 9 ar 17 7 17 1 18 8 10 ar 19 8 18 1 20 9 11 ar 21 9 22 1 22 10 11 ar 23 10 23 1 24 11 24 1 @MOLECULE PHENYLPROPANOLAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9248 0.9223 -0.0392 O.3 1 LIG1 -0.3856 2 N 1.6358 -1.2457 1.5785 N.3 1 LIG1 -0.3251 3 C 0.3677 0.3891 0.1728 C.3 1 LIG1 0.0950 4 C 0.3223 -0.6190 1.3484 C.3 1 LIG1 0.0324 5 C 0.9192 -0.2322 -1.1049 C.ar 1 LIG1 -0.0177 6 C -0.1834 0.0259 2.6500 C.3 1 LIG1 -0.0472 7 C 0.1574 -1.1757 -1.8293 C.ar 1 LIG1 -0.0561 8 C 2.2023 0.1276 -1.5714 C.ar 1 LIG1 -0.0561 9 C 0.6726 -1.7513 -3.0070 C.ar 1 LIG1 -0.0614 10 C 2.7172 -0.4485 -2.7491 C.ar 1 LIG1 -0.0614 11 C 1.9526 -1.3877 -3.4673 C.ar 1 LIG1 -0.0617 12 H 1.0099 1.2254 0.4535 H 1 LIG1 0.0659 13 H -0.3832 -1.4067 1.0807 H 1 LIG1 0.0484 14 H -0.2083 -0.7001 3.4633 H 1 LIG1 0.0246 15 H 0.4604 0.8497 2.9600 H 1 LIG1 0.0246 16 H -1.1946 0.4176 2.5389 H 1 LIG1 0.0246 17 H -0.8249 -1.4608 -1.4818 H 1 LIG1 0.0621 18 H 2.7985 0.8447 -1.0262 H 1 LIG1 0.0621 19 H 1.5682 -1.9630 2.2991 H 1 LIG1 0.1185 20 H 1.9623 -1.7038 0.7283 H 1 LIG1 0.1185 21 H -0.8640 1.5953 -0.6998 H 1 LIG1 0.2103 22 H 0.0855 -2.4721 -3.5569 H 1 LIG1 0.0618 23 H 3.6996 -0.1701 -3.1012 H 1 LIG1 0.0618 24 H 2.3478 -1.8293 -4.3704 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 3 1 3 2 19 1 4 2 20 1 5 2 4 1 6 3 4 1 7 3 5 1 8 3 12 1 9 4 6 1 10 4 13 1 11 5 7 ar 12 5 8 ar 13 6 14 1 14 6 15 1 15 6 16 1 16 7 9 ar 17 7 17 1 18 8 10 ar 19 8 18 1 20 9 11 ar 21 9 22 1 22 10 11 ar 23 10 23 1 24 11 24 1 @MOLECULE PHENDIMETRAZINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1758 1.4524 0.2173 O.3 1 LIG1 -0.3692 2 N 2.1683 0.1020 -1.3135 N.3 1 LIG1 -0.2977 3 C 0.8044 -0.4419 -1.1977 C.3 1 LIG1 0.0377 4 C 0.1251 0.0310 0.1238 C.3 1 LIG1 0.0989 5 C 2.1485 1.5504 -1.1428 C.3 1 LIG1 0.0225 6 C 1.4977 1.9683 0.1798 C.3 1 LIG1 0.0612 7 C 0.7569 -1.9835 -1.3079 C.3 1 LIG1 -0.0468 8 C -1.3137 -0.4460 0.2628 C.ar 1 LIG1 -0.0174 9 C 2.8157 -0.2337 -2.5787 C.3 1 LIG1 -0.0123 10 C -1.6429 -1.4665 1.1815 C.ar 1 LIG1 -0.0561 11 C -2.3274 0.1202 -0.5398 C.ar 1 LIG1 -0.0561 12 C -2.9737 -1.9132 1.2979 C.ar 1 LIG1 -0.0614 13 C -3.6580 -0.3266 -0.4228 C.ar 1 LIG1 -0.0614 14 C -3.9815 -1.3433 0.4963 C.ar 1 LIG1 -0.0617 15 H 0.2127 -0.0439 -2.0237 H 1 LIG1 0.0488 16 H 0.6881 -0.3713 0.9685 H 1 LIG1 0.0662 17 H 3.1662 1.9412 -1.1777 H 1 LIG1 0.0449 18 H 1.6084 2.0136 -1.9701 H 1 LIG1 0.0449 19 H 1.4595 3.0548 0.2583 H 1 LIG1 0.0573 20 H 2.0716 1.6023 1.0325 H 1 LIG1 0.0573 21 H -0.2588 -2.3678 -1.2205 H 1 LIG1 0.0246 22 H 1.1227 -2.3386 -2.2703 H 1 LIG1 0.0246 23 H 1.3564 -2.4527 -0.5273 H 1 LIG1 0.0246 24 H 3.7914 0.2480 -2.6523 H 1 LIG1 0.0391 25 H 2.9898 -1.3053 -2.6669 H 1 LIG1 0.0391 26 H 2.2148 0.0910 -3.4292 H 1 LIG1 0.0391 27 H -0.8761 -1.9122 1.7980 H 1 LIG1 0.0621 28 H -2.0848 0.8996 -1.2473 H 1 LIG1 0.0621 29 H -3.2211 -2.6940 2.0019 H 1 LIG1 0.0618 30 H -4.4302 0.1105 -1.0385 H 1 LIG1 0.0618 31 H -5.0018 -1.6861 0.5858 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 9 1 6 3 4 1 7 3 7 1 8 3 15 1 9 4 8 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 7 23 1 19 8 10 ar 20 8 11 ar 21 9 24 1 22 9 25 1 23 9 26 1 24 10 12 ar 25 10 27 1 26 11 13 ar 27 11 28 1 28 12 14 ar 29 12 29 1 30 13 14 ar 31 13 30 1 32 14 31 1 @MOLECULE PHENDIMETRAZINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0439 1.5403 -0.2288 O.3 1 LIG1 -0.3692 2 N 2.2456 -0.0493 -1.0348 N.3 1 LIG1 -0.2977 3 C 0.8919 -0.6124 -0.9704 C.3 1 LIG1 0.0377 4 C 0.0612 0.1492 0.0986 C.3 1 LIG1 0.0989 5 C 2.2147 1.3820 -1.3045 C.3 1 LIG1 0.0225 6 C 1.3411 2.1268 -0.2818 C.3 1 LIG1 0.0612 7 C 0.1554 -0.6908 -2.3297 C.3 1 LIG1 -0.0468 8 C -1.3426 -0.4124 0.2864 C.ar 1 LIG1 -0.0174 9 C 3.1565 -0.7732 -1.9118 C.3 1 LIG1 -0.0123 10 C -1.5200 -1.6210 0.9934 C.ar 1 LIG1 -0.0561 11 C -2.4699 0.2464 -0.2537 C.ar 1 LIG1 -0.0561 12 C -2.8089 -2.1623 1.1655 C.ar 1 LIG1 -0.0614 13 C -3.7586 -0.2954 -0.0817 C.ar 1 LIG1 -0.0614 14 C -3.9288 -1.4992 0.6285 C.ar 1 LIG1 -0.0617 15 H 0.9877 -1.6408 -0.6196 H 1 LIG1 0.0488 16 H 0.5604 0.0500 1.0647 H 1 LIG1 0.0662 17 H 3.2269 1.7866 -1.2744 H 1 LIG1 0.0449 18 H 1.8398 1.5656 -2.3119 H 1 LIG1 0.0449 19 H 1.2478 3.1775 -0.5563 H 1 LIG1 0.0573 20 H 1.7984 2.0948 0.7082 H 1 LIG1 0.0573 21 H -0.8008 -1.2047 -2.2343 H 1 LIG1 0.0246 22 H -0.0479 0.2989 -2.7386 H 1 LIG1 0.0246 23 H 0.7255 -1.2486 -3.0714 H 1 LIG1 0.0246 24 H 4.1761 -0.4067 -1.7892 H 1 LIG1 0.0391 25 H 3.1574 -1.8381 -1.6774 H 1 LIG1 0.0391 26 H 2.8855 -0.6509 -2.9606 H 1 LIG1 0.0391 27 H -0.6653 -2.1371 1.4059 H 1 LIG1 0.0621 28 H -2.3538 1.1670 -0.8063 H 1 LIG1 0.0621 29 H -2.9380 -3.0869 1.7086 H 1 LIG1 0.0618 30 H -4.6169 0.2125 -0.4965 H 1 LIG1 0.0618 31 H -4.9172 -1.9143 0.7597 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 9 1 6 3 4 1 7 3 7 1 8 3 15 1 9 4 8 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 7 23 1 19 8 10 ar 20 8 11 ar 21 9 24 1 22 9 25 1 23 9 26 1 24 10 12 ar 25 10 27 1 26 11 13 ar 27 11 28 1 28 12 14 ar 29 12 29 1 30 13 14 ar 31 13 30 1 32 14 31 1 @MOLECULE PHENDIMETRAZINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5497 0.8589 0.7208 O.3 1 LIG1 -0.3692 2 N 1.8324 0.5236 -1.7825 N.3 1 LIG1 -0.2977 3 C 0.6433 -0.2622 -1.4327 C.3 1 LIG1 0.0377 4 C -0.2335 0.5378 -0.4307 C.3 1 LIG1 0.0989 5 C 2.5889 0.9013 -0.5962 C.3 1 LIG1 0.0225 6 C 1.7041 1.6386 0.4222 C.3 1 LIG1 0.0612 7 C 0.9371 -1.6964 -0.9297 C.3 1 LIG1 -0.0468 8 C -1.5302 -0.1719 -0.0615 C.ar 1 LIG1 -0.0174 9 C 2.6633 -0.0731 -2.8201 C.3 1 LIG1 -0.0123 10 C -2.5953 -0.2018 -0.9871 C.ar 1 LIG1 -0.0561 11 C -1.6775 -0.8195 1.1857 C.ar 1 LIG1 -0.0561 12 C -3.7966 -0.8646 -0.6686 C.ar 1 LIG1 -0.0614 13 C -2.8789 -1.4824 1.5037 C.ar 1 LIG1 -0.0614 14 C -3.9390 -1.5045 0.5774 C.ar 1 LIG1 -0.0617 15 H 0.0542 -0.3769 -2.3435 H 1 LIG1 0.0488 16 H -0.5251 1.4809 -0.8974 H 1 LIG1 0.0662 17 H 3.0251 0.0162 -0.1321 H 1 LIG1 0.0449 18 H 3.4237 1.5439 -0.8782 H 1 LIG1 0.0449 19 H 1.3988 2.6106 0.0318 H 1 LIG1 0.0573 20 H 2.2583 1.8242 1.3422 H 1 LIG1 0.0573 21 H 0.0172 -2.2611 -0.7800 H 1 LIG1 0.0246 22 H 1.5287 -2.2666 -1.6447 H 1 LIG1 0.0246 23 H 1.4726 -1.6916 0.0196 H 1 LIG1 0.0246 24 H 3.4307 0.6298 -3.1456 H 1 LIG1 0.0391 25 H 3.1678 -0.9710 -2.4629 H 1 LIG1 0.0391 26 H 2.0652 -0.3372 -3.6927 H 1 LIG1 0.0391 27 H -2.4926 0.2845 -1.9462 H 1 LIG1 0.0621 28 H -0.8704 -0.8163 1.9033 H 1 LIG1 0.0621 29 H -4.6084 -0.8828 -1.3808 H 1 LIG1 0.0618 30 H -2.9862 -1.9757 2.4586 H 1 LIG1 0.0618 31 H -4.8598 -2.0134 0.8217 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 9 1 6 3 4 1 7 3 7 1 8 3 15 1 9 4 8 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 7 23 1 19 8 10 ar 20 8 11 ar 21 9 24 1 22 9 25 1 23 9 26 1 24 10 12 ar 25 10 27 1 26 11 13 ar 27 11 28 1 28 12 14 ar 29 12 29 1 30 13 14 ar 31 13 30 1 32 14 31 1 @MOLECULE PHENDIMETRAZINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2739 1.3090 0.4467 O.3 1 LIG1 -0.3692 2 N 2.0222 0.3180 -1.5777 N.3 1 LIG1 -0.2977 3 C 0.8167 -0.4315 -1.1849 C.3 1 LIG1 0.0377 4 C -0.2730 0.5249 -0.6107 C.3 1 LIG1 0.0989 5 C 2.4844 1.1447 -0.4685 C.3 1 LIG1 0.0225 6 C 1.3912 2.0871 0.0455 C.3 1 LIG1 0.0612 7 C 0.2342 -1.2854 -2.3349 C.3 1 LIG1 -0.0468 8 C -1.5164 -0.2058 -0.1239 C.ar 1 LIG1 -0.0174 9 C 3.1104 -0.5419 -2.0348 C.3 1 LIG1 -0.0123 10 C -2.7198 -0.1368 -0.8590 C.ar 1 LIG1 -0.0561 11 C -1.4685 -0.9716 1.0608 C.ar 1 LIG1 -0.0561 12 C -3.8646 -0.8246 -0.4112 C.ar 1 LIG1 -0.0614 13 C -2.6135 -1.6590 1.5085 C.ar 1 LIG1 -0.0614 14 C -3.8118 -1.5854 0.7726 C.ar 1 LIG1 -0.0617 15 H 1.0946 -1.1195 -0.3848 H 1 LIG1 0.0488 16 H -0.5834 1.2131 -1.3995 H 1 LIG1 0.0662 17 H 2.8239 0.5091 0.3510 H 1 LIG1 0.0449 18 H 3.3458 1.7360 -0.7813 H 1 LIG1 0.0449 19 H 1.0975 2.8037 -0.7230 H 1 LIG1 0.0573 20 H 1.7531 2.6594 0.8997 H 1 LIG1 0.0573 21 H -0.6560 -1.8325 -2.0265 H 1 LIG1 0.0246 22 H -0.0388 -0.6634 -3.1878 H 1 LIG1 0.0246 23 H 0.9369 -2.0413 -2.6826 H 1 LIG1 0.0246 24 H 4.0043 0.0464 -2.2454 H 1 LIG1 0.0391 25 H 3.3680 -1.2882 -1.2821 H 1 LIG1 0.0391 26 H 2.8517 -1.0572 -2.9588 H 1 LIG1 0.0391 27 H -2.7688 0.4413 -1.7702 H 1 LIG1 0.0621 28 H -0.5516 -1.0326 1.6287 H 1 LIG1 0.0621 29 H -4.7831 -0.7691 -0.9766 H 1 LIG1 0.0618 30 H -2.5720 -2.2429 2.4161 H 1 LIG1 0.0618 31 H -4.6898 -2.1127 1.1157 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 9 1 6 3 4 1 7 3 7 1 8 3 15 1 9 4 8 1 10 4 16 1 11 5 6 1 12 5 17 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 7 23 1 19 8 10 ar 20 8 11 ar 21 9 24 1 22 9 25 1 23 9 26 1 24 10 12 ar 25 10 27 1 26 11 13 ar 27 11 28 1 28 12 14 ar 29 12 29 1 30 13 14 ar 31 13 30 1 32 14 31 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0801 1.3303 0.0338 O.3 1 LIG1 -0.3856 2 O -0.6421 -3.5204 -3.5305 O.3 1 LIG1 -0.5033 3 O 1.2126 -2.2633 -5.1764 O.3 1 LIG1 -0.5033 4 N 2.1958 -0.6304 0.8512 N.3 1 LIG1 -0.3083 5 C 0.7484 -0.7611 1.1013 C.3 1 LIG1 0.0377 6 C -0.0470 -0.0784 -0.0413 C.3 1 LIG1 0.0955 7 C 0.2987 -0.2671 2.4983 C.3 1 LIG1 -0.0377 8 C 3.1044 -1.4606 1.6469 C.3 1 LIG1 0.0023 9 C 0.2926 -0.6434 -1.4174 C.ar 1 LIG1 -0.0140 10 C 0.1540 -1.3894 3.5373 C.3 1 LIG1 -0.0638 11 C 4.2723 -1.9129 0.7603 C.3 1 LIG1 -0.0499 12 C 3.6392 -0.7061 2.8769 C.3 1 LIG1 -0.0499 13 C -0.3358 -1.8289 -1.8554 C.ar 1 LIG1 -0.0109 14 C 1.2367 -0.0103 -2.2578 C.ar 1 LIG1 -0.0524 15 C -0.0287 -2.3738 -3.1174 C.ar 1 LIG1 0.1586 16 C 1.5445 -0.5547 -3.5197 C.ar 1 LIG1 -0.0162 17 C 0.9121 -1.7367 -3.9522 C.ar 1 LIG1 0.1582 18 H 0.4917 -1.8194 1.0343 H 1 LIG1 0.0489 19 H -1.1064 -0.2822 0.1222 H 1 LIG1 0.0659 20 H 0.9559 0.5240 2.8590 H 1 LIG1 0.0279 21 H -0.6819 0.2031 2.4168 H 1 LIG1 0.0279 22 H 2.3683 -0.7949 -0.1356 H 1 LIG1 0.1225 23 H 2.5858 -2.3613 1.9767 H 1 LIG1 0.0455 24 H -0.5912 -2.1196 3.2209 H 1 LIG1 0.0230 25 H 1.0883 -1.9233 3.7017 H 1 LIG1 0.0230 26 H -0.1678 -0.9860 4.4975 H 1 LIG1 0.0230 27 H 4.9548 -2.5608 1.3109 H 1 LIG1 0.0245 28 H 3.9157 -2.4743 -0.1041 H 1 LIG1 0.0245 29 H 4.8468 -1.0622 0.3915 H 1 LIG1 0.0245 30 H 4.3550 -1.3193 3.4248 H 1 LIG1 0.0245 31 H 4.1506 0.2113 2.5835 H 1 LIG1 0.0245 32 H 2.8566 -0.4335 3.5806 H 1 LIG1 0.0245 33 H -1.0551 -2.3258 -1.2207 H 1 LIG1 0.0659 34 H 1.7357 0.8926 -1.9370 H 1 LIG1 0.0622 35 H -0.5133 1.7175 -0.5911 H 1 LIG1 0.2103 36 H 2.2686 -0.0616 -4.1516 H 1 LIG1 0.0655 37 H -0.3474 -3.7771 -4.3918 H 1 LIG1 0.2923 38 H 1.8537 -1.7567 -5.6511 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3104 1.8665 -0.2582 O.3 1 LIG1 -0.3856 2 O 3.2856 -1.2075 -3.8474 O.3 1 LIG1 -0.5033 3 O 1.1180 -2.7729 -4.6079 O.3 1 LIG1 -0.5033 4 N 0.8058 -1.3519 1.5531 N.3 1 LIG1 -0.3083 5 C 1.3476 -0.0010 1.2986 C.3 1 LIG1 0.0377 6 C 0.7350 0.5986 -0.0047 C.3 1 LIG1 0.0955 7 C 1.0019 0.9289 2.4939 C.3 1 LIG1 -0.0377 8 C 1.7470 -2.4888 1.6367 C.3 1 LIG1 0.0023 9 C 0.8462 -0.3005 -1.2305 C.ar 1 LIG1 -0.0140 10 C 1.6733 0.5884 3.8289 C.3 1 LIG1 -0.0638 11 C 2.4584 -2.7710 0.3055 C.3 1 LIG1 -0.0499 12 C 2.7632 -2.3613 2.7821 C.3 1 LIG1 -0.0499 13 C 2.0361 -0.3388 -1.9915 C.ar 1 LIG1 -0.0109 14 C -0.2534 -1.0936 -1.6258 C.ar 1 LIG1 -0.0524 15 C 2.1292 -1.1700 -3.1246 C.ar 1 LIG1 0.1586 16 C -0.1615 -1.9236 -2.7598 C.ar 1 LIG1 -0.0162 17 C 1.0301 -1.9646 -3.5101 C.ar 1 LIG1 0.1582 18 H 2.4306 -0.0423 1.1809 H 1 LIG1 0.0489 19 H -0.3274 0.7792 0.1672 H 1 LIG1 0.0659 20 H 1.2931 1.9519 2.2567 H 1 LIG1 0.0279 21 H -0.0790 0.9580 2.6375 H 1 LIG1 0.0279 22 H 0.1225 -1.5599 0.8319 H 1 LIG1 0.1225 23 H 1.1528 -3.3764 1.8563 H 1 LIG1 0.0455 24 H 1.4701 1.3647 4.5667 H 1 LIG1 0.0230 25 H 1.2907 -0.3453 4.2372 H 1 LIG1 0.0230 26 H 2.7552 0.5111 3.7242 H 1 LIG1 0.0230 27 H 3.0696 -3.6709 0.3777 H 1 LIG1 0.0245 28 H 1.7432 -2.9375 -0.4993 H 1 LIG1 0.0245 29 H 3.1207 -1.9552 0.0174 H 1 LIG1 0.0245 30 H 3.4024 -3.2434 2.8269 H 1 LIG1 0.0245 31 H 3.4172 -1.4987 2.6593 H 1 LIG1 0.0245 32 H 2.2656 -2.2880 3.7478 H 1 LIG1 0.0245 33 H 2.8854 0.2625 -1.7010 H 1 LIG1 0.0659 34 H -1.1725 -1.0709 -1.0586 H 1 LIG1 0.0622 35 H 0.8524 2.2626 -0.9837 H 1 LIG1 0.2103 36 H -1.0086 -2.5279 -3.0496 H 1 LIG1 0.0655 37 H 3.2154 -1.8033 -4.5786 H 1 LIG1 0.2923 38 H 0.3254 -3.2593 -4.7756 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2181 0.1409 0.3712 O.3 1 LIG1 -0.3856 2 O -0.1362 -3.1774 -3.4888 O.3 1 LIG1 -0.5033 3 O 1.5561 -1.6453 -5.0757 O.3 1 LIG1 -0.5033 4 N 2.3003 -0.8162 1.0699 N.3 1 LIG1 -0.3083 5 C 0.8427 -0.7570 1.2814 C.3 1 LIG1 0.0377 6 C 0.1836 0.1226 0.1857 C.3 1 LIG1 0.0955 7 C 0.4865 -0.3190 2.7265 C.3 1 LIG1 -0.0377 8 C 3.0839 -1.7313 1.9092 C.3 1 LIG1 0.0023 9 C 0.5399 -0.3468 -1.2201 C.ar 1 LIG1 -0.0140 10 C 0.9937 1.0759 3.1262 C.3 1 LIG1 -0.0638 11 C 2.6290 -3.1930 1.7530 C.3 1 LIG1 -0.0499 12 C 4.5699 -1.5888 1.5559 C.3 1 LIG1 -0.0499 13 C 0.0244 -1.5628 -1.7200 C.ar 1 LIG1 -0.0109 14 C 1.3997 0.4266 -2.0297 C.ar 1 LIG1 -0.0524 15 C 0.3648 -2.0003 -3.0147 C.ar 1 LIG1 0.1586 16 C 1.7401 -0.0098 -3.3248 C.ar 1 LIG1 -0.0162 17 C 1.2236 -1.2235 -3.8196 C.ar 1 LIG1 0.1582 18 H 0.4324 -1.7575 1.1459 H 1 LIG1 0.0489 19 H 0.5293 1.1510 0.2949 H 1 LIG1 0.0659 20 H -0.5955 -0.3452 2.8574 H 1 LIG1 0.0279 21 H 0.8638 -1.0514 3.4395 H 1 LIG1 0.0279 22 H 2.4860 -1.0114 0.0909 H 1 LIG1 0.1225 23 H 2.9777 -1.4498 2.9566 H 1 LIG1 0.0455 24 H 0.7344 1.2952 4.1620 H 1 LIG1 0.0230 25 H 2.0779 1.1478 3.0375 H 1 LIG1 0.0230 26 H 0.5519 1.8572 2.5085 H 1 LIG1 0.0230 27 H 3.2827 -3.8646 2.3102 H 1 LIG1 0.0245 28 H 1.6204 -3.3480 2.1354 H 1 LIG1 0.0245 29 H 2.6463 -3.5069 0.7086 H 1 LIG1 0.0245 30 H 5.1873 -2.2244 2.1913 H 1 LIG1 0.0245 31 H 4.7625 -1.8678 0.5192 H 1 LIG1 0.0245 32 H 4.9091 -0.5615 1.6935 H 1 LIG1 0.0245 33 H -0.6322 -2.1640 -1.1077 H 1 LIG1 0.0659 34 H 1.8055 1.3568 -1.6593 H 1 LIG1 0.0622 35 H -1.5934 0.7448 -0.2512 H 1 LIG1 0.2103 36 H 2.3996 0.5903 -3.9344 H 1 LIG1 0.0655 37 H 0.1685 -3.3523 -4.3670 H 1 LIG1 0.2923 38 H 2.1349 -1.0496 -5.5263 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0161 -0.1075 0.4397 O.3 1 LIG1 -0.3856 2 O -0.2149 -3.3304 -3.4635 O.3 1 LIG1 -0.5033 3 O 1.4815 -1.9612 -5.1883 O.3 1 LIG1 -0.5033 4 N 1.5002 -1.5595 1.1397 N.3 1 LIG1 -0.3083 5 C 1.3595 -0.0991 1.0043 C.3 1 LIG1 0.0377 6 C 0.2698 0.2339 -0.0465 C.3 1 LIG1 0.0955 7 C 1.1064 0.6062 2.3610 C.3 1 LIG1 -0.0377 8 C 2.6271 -2.0755 1.9229 C.3 1 LIG1 0.0023 9 C 0.5744 -0.3607 -1.4181 C.ar 1 LIG1 -0.0140 10 C 2.3624 1.2328 2.9838 C.3 1 LIG1 -0.0638 11 C 2.4974 -3.5992 2.0462 C.3 1 LIG1 -0.0499 12 C 3.9817 -1.7020 1.2947 C.3 1 LIG1 -0.0499 13 C 0.0195 -1.5971 -1.8200 C.ar 1 LIG1 -0.0109 14 C 1.4383 0.3267 -2.2975 C.ar 1 LIG1 -0.0524 15 C 0.3235 -2.1352 -3.0856 C.ar 1 LIG1 0.1586 16 C 1.7419 -0.2100 -3.5637 C.ar 1 LIG1 -0.0162 17 C 1.1848 -1.4415 -3.9603 C.ar 1 LIG1 0.1582 18 H 2.2811 0.3067 0.5879 H 1 LIG1 0.0489 19 H 0.2520 1.3171 -0.1759 H 1 LIG1 0.0659 20 H 0.3883 1.4152 2.2223 H 1 LIG1 0.0279 21 H 0.6342 -0.0783 3.0670 H 1 LIG1 0.0279 22 H 1.4993 -1.9832 0.2171 H 1 LIG1 0.1225 23 H 2.5856 -1.6686 2.9325 H 1 LIG1 0.0455 24 H 2.8154 1.9584 2.3077 H 1 LIG1 0.0230 25 H 2.1132 1.7547 3.9078 H 1 LIG1 0.0230 26 H 3.1168 0.4860 3.2255 H 1 LIG1 0.0230 27 H 3.2995 -4.0133 2.6578 H 1 LIG1 0.0245 28 H 1.5526 -3.8757 2.5154 H 1 LIG1 0.0245 29 H 2.5392 -4.0841 1.0701 H 1 LIG1 0.0245 30 H 4.8038 -2.1541 1.8499 H 1 LIG1 0.0245 31 H 4.0505 -2.0493 0.2631 H 1 LIG1 0.0245 32 H 4.1543 -0.6264 1.2974 H 1 LIG1 0.0245 33 H -0.6360 -2.1423 -1.1563 H 1 LIG1 0.0659 34 H 1.8744 1.2697 -2.0016 H 1 LIG1 0.0622 35 H -1.6615 0.2117 -0.1720 H 1 LIG1 0.2103 36 H 2.4044 0.3270 -4.2266 H 1 LIG1 0.0655 37 H 0.0684 -3.5765 -4.3317 H 1 LIG1 0.2923 38 H 2.0666 -1.4154 -5.6911 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE TRANYLCYPROMINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1388 1.3977 0.0039 C.3 1 LIG1 0.0008 2 C 0.3833 -0.0211 -0.0449 C.3 1 LIG1 -0.0289 3 C 1.2950 1.0992 0.3986 C.3 1 LIG1 0.0123 4 C -0.4923 2.1483 -1.2471 C.ar 1 LIG1 -0.0428 5 N 2.3615 1.4764 -0.5056 N.3 1 LIG1 -0.3267 6 C -0.1214 3.5024 -1.3919 C.ar 1 LIG1 -0.0583 7 C -1.2149 1.5206 -2.2848 C.ar 1 LIG1 -0.0583 8 C -1.5513 2.2314 -3.4535 C.ar 1 LIG1 -0.0615 9 C -0.4559 4.2155 -2.5595 C.ar 1 LIG1 -0.0615 10 C -1.1706 3.5795 -3.5921 C.ar 1 LIG1 -0.0617 11 H -0.8351 1.6458 0.8026 H 1 LIG1 0.0364 12 H 0.0462 -0.7116 0.7256 H 1 LIG1 0.0287 13 H 0.5694 -0.4676 -1.0201 H 1 LIG1 0.0287 14 H 1.5000 1.1198 1.4672 H 1 LIG1 0.0464 15 H 3.1371 0.8352 -0.4191 H 1 LIG1 0.1185 16 H 2.0417 1.4197 -1.4623 H 1 LIG1 0.1185 17 H 0.4275 3.9968 -0.6036 H 1 LIG1 0.0620 18 H -1.5155 0.4877 -2.1870 H 1 LIG1 0.0620 19 H -2.1026 1.7422 -4.2430 H 1 LIG1 0.0618 20 H -0.1643 5.2504 -2.6622 H 1 LIG1 0.0618 21 H -1.4282 4.1254 -4.4878 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 5 1 9 3 14 1 10 4 6 ar 11 4 7 ar 12 5 15 1 13 5 16 1 14 6 9 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 10 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 @MOLECULE TRANYLCYPROMINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1332 1.2912 -0.3258 C.3 1 LIG1 0.0008 2 C 1.1058 1.8010 0.7102 C.3 1 LIG1 -0.0289 3 C 1.5598 0.7850 -0.3130 C.3 1 LIG1 0.0123 4 C -0.3642 2.2018 -1.4053 C.ar 1 LIG1 -0.0428 5 N 1.7949 -0.5540 0.1811 N.3 1 LIG1 -0.3267 6 C -0.2206 1.8450 -2.7631 C.ar 1 LIG1 -0.0583 7 C -0.9931 3.4220 -1.0778 C.ar 1 LIG1 -0.0583 8 C -1.4653 4.2773 -2.0925 C.ar 1 LIG1 -0.0615 9 C -0.6920 2.6984 -3.7798 C.ar 1 LIG1 -0.0615 10 C -1.3142 3.9160 -3.4447 C.ar 1 LIG1 -0.0617 11 H -0.6542 0.6182 0.0090 H 1 LIG1 0.0364 12 H 1.4848 2.8154 0.6019 H 1 LIG1 0.0287 13 H 0.9771 1.4587 1.7354 H 1 LIG1 0.0287 14 H 2.2077 1.1704 -1.0982 H 1 LIG1 0.0464 15 H 1.7178 -1.2202 -0.5743 H 1 LIG1 0.1185 16 H 2.7392 -0.6326 0.5313 H 1 LIG1 0.1185 17 H 0.2539 0.9116 -3.0287 H 1 LIG1 0.0620 18 H -1.1143 3.7058 -0.0425 H 1 LIG1 0.0620 19 H -1.9440 5.2101 -1.8329 H 1 LIG1 0.0618 20 H -0.5767 2.4182 -4.8165 H 1 LIG1 0.0618 21 H -1.6762 4.5710 -4.2235 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 5 1 9 3 14 1 10 4 6 ar 11 4 7 ar 12 5 15 1 13 5 16 1 14 6 9 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 10 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 @MOLECULE TRANYLCYPROMINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9051 1.8568 -0.4741 C.3 1 LIG1 0.0008 2 C 0.3106 1.0318 0.6417 C.3 1 LIG1 -0.0289 3 C 1.1253 0.3595 -0.4398 C.3 1 LIG1 0.0123 4 C 0.0160 2.4936 -1.4968 C.ar 1 LIG1 -0.0428 5 N 2.4319 -0.1202 -0.0463 N.3 1 LIG1 -0.3267 6 C -1.0260 3.3584 -1.0992 C.ar 1 LIG1 -0.0583 7 C 0.2170 2.2458 -2.8715 C.ar 1 LIG1 -0.0583 8 C -0.6157 2.8475 -3.8352 C.ar 1 LIG1 -0.0615 9 C -1.8602 3.9614 -2.0607 C.ar 1 LIG1 -0.0615 10 C -1.6557 3.7054 -3.4299 C.ar 1 LIG1 -0.0617 11 H 1.7445 2.5057 -0.2301 H 1 LIG1 0.0364 12 H 0.7605 1.1188 1.6291 H 1 LIG1 0.0287 13 H -0.7635 0.8565 0.6331 H 1 LIG1 0.0287 14 H 0.5542 -0.2214 -1.1617 H 1 LIG1 0.0464 15 H 2.3573 -1.0516 0.3376 H 1 LIG1 0.1185 16 H 3.0311 -0.1960 -0.8560 H 1 LIG1 0.1185 17 H -1.1884 3.5611 -0.0506 H 1 LIG1 0.0620 18 H 1.0140 1.5903 -3.1909 H 1 LIG1 0.0620 19 H -0.4558 2.6512 -4.8851 H 1 LIG1 0.0618 20 H -2.6563 4.6207 -1.7475 H 1 LIG1 0.0618 21 H -2.2946 4.1675 -4.1680 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 5 1 9 3 14 1 10 4 6 ar 11 4 7 ar 12 5 15 1 13 5 16 1 14 6 9 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 10 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 @MOLECULE TRANYLCYPROMINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1430 1.1453 -0.2161 C.3 1 LIG1 0.0008 2 C 0.8648 1.4983 0.8525 C.3 1 LIG1 -0.0289 3 C 1.1757 0.3978 -0.1367 C.3 1 LIG1 0.0123 4 C -0.4708 2.0867 -1.3387 C.ar 1 LIG1 -0.0428 5 N 2.2017 0.6798 -1.1193 N.3 1 LIG1 -0.3267 6 C -0.6502 1.5926 -2.6486 C.ar 1 LIG1 -0.0583 7 C -0.6253 3.4697 -1.1006 C.ar 1 LIG1 -0.0583 8 C -0.9421 4.3464 -2.1567 C.ar 1 LIG1 -0.0615 9 C -0.9667 2.4668 -3.7067 C.ar 1 LIG1 -0.0615 10 C -1.1118 3.8453 -3.4612 C.ar 1 LIG1 -0.0617 11 H -1.0378 0.6131 0.1010 H 1 LIG1 0.0364 12 H 1.4137 2.4332 0.7537 H 1 LIG1 0.0287 13 H 0.6493 1.1915 1.8739 H 1 LIG1 0.0287 14 H 1.1157 -0.6108 0.2676 H 1 LIG1 0.0464 15 H 3.1115 0.4470 -0.7476 H 1 LIG1 0.1185 16 H 2.0709 0.0980 -1.9344 H 1 LIG1 0.1185 17 H -0.5416 0.5359 -2.8445 H 1 LIG1 0.0620 18 H -0.5011 3.8644 -0.1028 H 1 LIG1 0.0620 19 H -1.0558 5.4032 -1.9651 H 1 LIG1 0.0618 20 H -1.0987 2.0793 -4.7061 H 1 LIG1 0.0618 21 H -1.3547 4.5167 -4.2715 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 5 1 9 3 14 1 10 4 6 ar 11 4 7 ar 12 5 15 1 13 5 16 1 14 6 9 ar 15 6 17 1 16 7 8 ar 17 7 18 1 18 8 10 ar 19 8 19 1 20 9 10 ar 21 9 20 1 22 10 21 1 @MOLECULE PSEUDOEPHEDRINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2224 1.4955 0.1592 O.3 1 LIG1 -0.3856 2 N 2.3256 -0.3184 1.3377 N.3 1 LIG1 -0.3138 3 C 0.8846 -0.5886 1.2449 C.3 1 LIG1 0.0347 4 C 0.2673 0.0896 -0.0037 C.3 1 LIG1 0.0952 5 C 0.9332 -0.3468 -1.3049 C.ar 1 LIG1 -0.0177 6 C 0.1330 -0.2290 2.5418 C.3 1 LIG1 -0.0470 7 C 1.9652 0.4202 -1.8926 C.ar 1 LIG1 -0.0561 8 C 0.5212 -1.5437 -1.9299 C.ar 1 LIG1 -0.0561 9 C 3.0431 -1.0998 2.3416 C.3 1 LIG1 -0.0155 10 C 2.5723 -0.0039 -3.0906 C.ar 1 LIG1 -0.0614 11 C 1.1283 -1.9673 -3.1281 C.ar 1 LIG1 -0.0614 12 C 2.1537 -1.1972 -3.7092 C.ar 1 LIG1 -0.0617 13 H 0.7563 -1.6619 1.0976 H 1 LIG1 0.0486 14 H -0.7756 -0.2241 -0.0680 H 1 LIG1 0.0659 15 H 0.2946 0.8124 2.8218 H 1 LIG1 0.0246 16 H -0.9405 -0.3763 2.4222 H 1 LIG1 0.0246 17 H 0.4466 -0.8521 3.3789 H 1 LIG1 0.0246 18 H 2.7459 -0.4671 0.4253 H 1 LIG1 0.1220 19 H 2.3009 1.3345 -1.4253 H 1 LIG1 0.0621 20 H -0.2627 -2.1431 -1.4904 H 1 LIG1 0.0621 21 H -0.2650 1.8638 -0.5614 H 1 LIG1 0.2103 22 H 4.1102 -0.8808 2.3032 H 1 LIG1 0.0388 23 H 2.7012 -0.8701 3.3504 H 1 LIG1 0.0388 24 H 2.9172 -2.1695 2.1716 H 1 LIG1 0.0388 25 H 3.3607 0.5862 -3.5342 H 1 LIG1 0.0618 26 H 0.8078 -2.8840 -3.6010 H 1 LIG1 0.0618 27 H 2.6197 -1.5224 -4.6278 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 4 1 3 2 9 1 4 2 18 1 5 2 3 1 6 3 4 1 7 3 6 1 8 3 13 1 9 4 5 1 10 4 14 1 11 5 7 ar 12 5 8 ar 13 6 15 1 14 6 16 1 15 6 17 1 16 7 10 ar 17 7 19 1 18 8 11 ar 19 8 20 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 12 ar 26 11 26 1 27 12 27 1 @MOLECULE PSEUDOEPHEDRINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2177 1.6264 -0.0907 O.3 1 LIG1 -0.3856 2 N 1.7195 -1.1040 1.4990 N.3 1 LIG1 -0.3138 3 C 1.1813 0.2533 1.3321 C.3 1 LIG1 0.0347 4 C 0.2408 0.3022 0.1000 C.3 1 LIG1 0.0952 5 C 0.9054 -0.2297 -1.1646 C.ar 1 LIG1 -0.0177 6 C 0.4683 0.7217 2.6187 C.3 1 LIG1 -0.0470 7 C 1.9413 0.4995 -1.7894 C.ar 1 LIG1 -0.0561 8 C 0.4942 -1.4621 -1.7173 C.ar 1 LIG1 -0.0561 9 C 2.7868 -1.2367 2.4878 C.3 1 LIG1 -0.0155 10 C 2.5581 0.0020 -2.9537 C.ar 1 LIG1 -0.0614 11 C 1.1115 -1.9593 -2.8817 C.ar 1 LIG1 -0.0614 12 C 2.1433 -1.2276 -3.5002 C.ar 1 LIG1 -0.0617 13 H 2.0113 0.9346 1.1394 H 1 LIG1 0.0486 14 H -0.6400 -0.3075 0.3080 H 1 LIG1 0.0659 15 H 1.1508 0.7807 3.4658 H 1 LIG1 0.0246 16 H 0.0419 1.7177 2.5001 H 1 LIG1 0.0246 17 H -0.3440 0.0463 2.8889 H 1 LIG1 0.0246 18 H 2.0554 -1.4322 0.5982 H 1 LIG1 0.1220 19 H 2.2662 1.4429 -1.3751 H 1 LIG1 0.0621 20 H -0.2943 -2.0330 -1.2490 H 1 LIG1 0.0621 21 H -0.8537 1.6232 -0.7896 H 1 LIG1 0.2103 22 H 3.6156 -0.5640 2.2651 H 1 LIG1 0.0388 23 H 2.4334 -1.0239 3.4962 H 1 LIG1 0.0388 24 H 3.1776 -2.2543 2.4911 H 1 LIG1 0.0388 25 H 3.3498 0.5637 -3.4272 H 1 LIG1 0.0618 26 H 0.7936 -2.9030 -3.3000 H 1 LIG1 0.0618 27 H 2.6164 -1.6093 -4.3930 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 4 1 3 2 9 1 4 2 18 1 5 2 3 1 6 3 4 1 7 3 6 1 8 3 13 1 9 4 5 1 10 4 14 1 11 5 7 ar 12 5 8 ar 13 6 15 1 14 6 16 1 15 6 17 1 16 7 10 ar 17 7 19 1 18 8 11 ar 19 8 20 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 12 ar 26 11 26 1 27 12 27 1 @MOLECULE PSEUDOEPHEDRINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9368 0.7889 0.0588 O.3 1 LIG1 -0.3856 2 N 2.3020 -0.3658 1.4415 N.3 1 LIG1 -0.3138 3 C 0.8534 -0.1193 1.4142 C.3 1 LIG1 0.0347 4 C 0.4661 0.6171 0.1056 C.3 1 LIG1 0.0952 5 C 0.9667 -0.1034 -1.1411 C.ar 1 LIG1 -0.0177 6 C 0.4073 0.6631 2.6680 C.3 1 LIG1 -0.0470 7 C 0.3945 -1.3333 -1.5350 C.ar 1 LIG1 -0.0561 8 C 2.0139 0.4514 -1.9086 C.ar 1 LIG1 -0.0561 9 C 2.7673 -1.2433 2.5130 C.3 1 LIG1 -0.0155 10 C 0.8639 -1.9999 -2.6834 C.ar 1 LIG1 -0.0614 11 C 2.4831 -0.2157 -3.0569 C.ar 1 LIG1 -0.0614 12 C 1.9083 -1.4413 -3.4447 C.ar 1 LIG1 -0.0617 13 H 0.3376 -1.0807 1.4154 H 1 LIG1 0.0486 14 H 0.9039 1.6165 0.1241 H 1 LIG1 0.0659 15 H 0.9303 1.6167 2.7458 H 1 LIG1 0.0246 16 H -0.6616 0.8750 2.6482 H 1 LIG1 0.0246 17 H 0.5909 0.1046 3.5851 H 1 LIG1 0.0246 18 H 2.5812 -0.7547 0.5456 H 1 LIG1 0.1220 19 H -0.4061 -1.7690 -0.9550 H 1 LIG1 0.0621 20 H 2.4640 1.3896 -1.6183 H 1 LIG1 0.0621 21 H -1.1473 1.3122 -0.6993 H 1 LIG1 0.2103 22 H 3.8360 -1.4325 2.4122 H 1 LIG1 0.0388 23 H 2.6095 -0.8010 3.4960 H 1 LIG1 0.0388 24 H 2.2560 -2.2060 2.4832 H 1 LIG1 0.0388 25 H 0.4228 -2.9402 -2.9798 H 1 LIG1 0.0618 26 H 3.2849 0.2127 -3.6402 H 1 LIG1 0.0618 27 H 2.2685 -1.9526 -4.3253 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 4 1 3 2 9 1 4 2 18 1 5 2 3 1 6 3 4 1 7 3 6 1 8 3 13 1 9 4 5 1 10 4 14 1 11 5 7 ar 12 5 8 ar 13 6 15 1 14 6 16 1 15 6 17 1 16 7 10 ar 17 7 19 1 18 8 11 ar 19 8 20 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 12 ar 26 11 26 1 27 12 27 1 @MOLECULE PSEUDOEPHEDRINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4516 1.7727 -0.0356 O.3 1 LIG1 -0.3856 2 N 0.7667 -0.8590 1.4058 N.3 1 LIG1 -0.3138 3 C 1.8048 0.1603 1.2012 C.3 1 LIG1 0.0347 4 C 1.5830 0.9261 -0.1271 C.3 1 LIG1 0.0952 5 C 1.5523 0.0059 -1.3434 C.ar 1 LIG1 -0.0177 6 C 1.9473 1.1068 2.4093 C.3 1 LIG1 -0.0470 7 C 2.7656 -0.3936 -1.9443 C.ar 1 LIG1 -0.0561 8 C 0.3297 -0.4645 -1.8751 C.ar 1 LIG1 -0.0561 9 C 1.0143 -1.7893 2.5040 C.3 1 LIG1 -0.0155 10 C 2.7587 -1.2482 -3.0639 C.ar 1 LIG1 -0.0614 11 C 0.3232 -1.3193 -2.9944 C.ar 1 LIG1 -0.0614 12 C 1.5374 -1.7109 -3.5897 C.ar 1 LIG1 -0.0617 13 H 2.7604 -0.3551 1.0944 H 1 LIG1 0.0486 14 H 2.4317 1.5974 -0.2668 H 1 LIG1 0.0659 15 H 2.2915 0.5805 3.2991 H 1 LIG1 0.0246 16 H 2.6756 1.8917 2.2042 H 1 LIG1 0.0246 17 H 1.0004 1.5899 2.6526 H 1 LIG1 0.0246 18 H 0.6420 -1.3771 0.5413 H 1 LIG1 0.1220 19 H 3.7081 -0.0463 -1.5465 H 1 LIG1 0.0621 20 H -0.6091 -0.1775 -1.4243 H 1 LIG1 0.0621 21 H 0.4170 2.3091 -0.8126 H 1 LIG1 0.2103 22 H 0.2290 -2.5439 2.5481 H 1 LIG1 0.0388 23 H 1.9653 -2.3067 2.3748 H 1 LIG1 0.0388 24 H 1.0289 -1.2801 3.4673 H 1 LIG1 0.0388 25 H 3.6908 -1.5495 -3.5188 H 1 LIG1 0.0618 26 H -0.6142 -1.6759 -3.3954 H 1 LIG1 0.0618 27 H 1.5321 -2.3667 -4.4479 H 1 LIG1 0.0618 @BOND 1 1 21 1 2 1 4 1 3 2 9 1 4 2 18 1 5 2 3 1 6 3 4 1 7 3 6 1 8 3 13 1 9 4 5 1 10 4 14 1 11 5 7 ar 12 5 8 ar 13 6 15 1 14 6 16 1 15 6 17 1 16 7 10 ar 17 7 19 1 18 8 11 ar 19 8 20 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 12 ar 24 10 25 1 25 11 12 ar 26 11 26 1 27 12 27 1 @MOLECULE GLYCOPYRROLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3257 2.5503 0.2847 C.ar 1 LIG1 -0.0553 2 C -0.7784 1.2548 -0.0319 C.ar 1 LIG1 -0.0614 3 C 1.0268 2.9158 0.0725 C.ar 1 LIG1 -0.0051 4 C 0.1121 0.3055 -0.5653 C.ar 1 LIG1 -0.0617 5 C 1.9102 1.9488 -0.4663 C.ar 1 LIG1 -0.0553 6 C 1.4574 0.6538 -0.7827 C.ar 1 LIG1 -0.0614 7 C 1.5457 4.3251 0.4118 C.3 1 LIG1 0.1902 8 O 0.5303 5.1348 0.9878 O.3 1 LIG1 -0.3730 9 C 2.7007 4.2483 1.4635 C.3 1 LIG1 0.0026 10 C 3.2525 5.5811 1.9985 C.3 1 LIG1 -0.0467 11 C 4.0672 5.1734 3.2255 C.3 1 LIG1 -0.0527 12 C 2.3717 3.4549 2.7407 C.3 1 LIG1 -0.0467 13 C 3.3354 3.9647 3.8234 C.3 1 LIG1 -0.0527 14 C 1.9887 5.0073 -0.9025 C.2 1 LIG1 0.3445 15 O 3.1740 5.2066 -1.1750 O.2 1 LIG1 -0.2472 16 O 0.9491 5.3269 -1.7021 O.3 1 LIG1 -0.4535 17 C 1.1759 5.9371 -2.9633 C.3 1 LIG1 0.1473 18 C 1.3009 7.4505 -2.8681 C.3 1 LIG1 0.0298 19 C 0.9725 7.8951 -4.2923 C.3 1 LIG1 -0.0269 20 C -0.0307 5.7667 -3.8866 C.3 1 LIG1 0.0076 21 N -0.0147 6.9165 -4.8392 N.4 1 LIG1 0.2417 22 C -1.3622 7.5366 -4.9296 C.3 1 LIG1 -0.0414 23 C 0.3988 6.4606 -6.1917 C.3 1 LIG1 -0.0414 24 H 2.0578 5.5198 -3.4528 H 1 LIG1 0.0790 25 H -1.0361 3.2538 0.6924 H 1 LIG1 0.0621 26 H -1.8119 0.9895 0.1358 H 1 LIG1 0.0618 27 H -0.2362 -0.6878 -0.8073 H 1 LIG1 0.0618 28 H 2.9465 2.1964 -0.6433 H 1 LIG1 0.0621 29 H 2.1435 -0.0727 -1.1927 H 1 LIG1 0.0618 30 H 0.9131 5.9636 1.2308 H 1 LIG1 0.2113 31 H 3.5467 3.7338 1.0040 H 1 LIG1 0.0337 32 H 3.8590 6.1166 1.2678 H 1 LIG1 0.0269 33 H 2.4471 6.2458 2.3117 H 1 LIG1 0.0269 34 H 5.0681 4.8733 2.9124 H 1 LIG1 0.0265 35 H 4.1787 5.9894 3.9402 H 1 LIG1 0.0265 36 H 1.3453 3.6454 3.0567 H 1 LIG1 0.0269 37 H 2.4658 2.3794 2.5868 H 1 LIG1 0.0269 38 H 4.0456 3.1924 4.1210 H 1 LIG1 0.0265 39 H 2.7775 4.2532 4.7151 H 1 LIG1 0.0265 40 H 0.5592 7.8483 -2.1736 H 1 LIG1 0.0355 41 H 2.2869 7.7767 -2.5358 H 1 LIG1 0.0355 42 H 0.6145 8.9256 -4.3198 H 1 LIG1 0.0816 43 H 1.8944 7.8753 -4.8767 H 1 LIG1 0.0816 44 H -0.0227 4.7950 -4.3829 H 1 LIG1 0.0852 45 H -0.9390 5.7930 -3.2809 H 1 LIG1 0.0852 46 H -2.1045 6.8134 -5.2712 H 1 LIG1 0.0778 47 H -1.6881 7.9174 -3.9602 H 1 LIG1 0.0778 48 H -1.3648 8.3727 -5.6307 H 1 LIG1 0.0778 49 H -0.3199 5.7510 -6.6046 H 1 LIG1 0.0778 50 H 0.4717 7.3011 -6.8837 H 1 LIG1 0.0778 51 H 1.3712 5.9663 -6.1625 H 1 LIG1 0.0778 @BOND 1 1 2 ar 2 1 3 ar 3 1 25 1 4 2 4 ar 5 2 26 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 14 1 16 8 30 1 17 9 10 1 18 9 12 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 20 1 36 17 24 1 37 18 19 1 38 18 40 1 39 18 41 1 40 19 21 1 41 19 42 1 42 19 43 1 43 20 21 1 44 20 44 1 45 20 45 1 46 21 22 1 47 21 23 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE GLYCOPYRROLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2858 3.2680 -0.3104 C.ar 1 LIG1 -0.0553 2 C -0.2672 2.1811 -1.0140 C.ar 1 LIG1 -0.0614 3 C 1.6153 3.6935 -0.5557 C.ar 1 LIG1 -0.0051 4 C 0.5006 1.5001 -1.9754 C.ar 1 LIG1 -0.0617 5 C 2.3782 2.9882 -1.5192 C.ar 1 LIG1 -0.0553 6 C 1.8246 1.9032 -2.2253 C.ar 1 LIG1 -0.0614 7 C 2.2172 4.8985 0.2007 C.3 1 LIG1 0.1902 8 O 3.3728 5.4203 -0.4412 O.3 1 LIG1 -0.3730 9 C 2.7640 4.4706 1.6103 C.3 1 LIG1 0.0026 10 C 1.7860 3.8086 2.5997 C.3 1 LIG1 -0.0467 11 C 2.6811 3.2375 3.7017 C.3 1 LIG1 -0.0527 12 C 3.9241 3.4578 1.5963 C.3 1 LIG1 -0.0467 13 C 4.0220 2.9165 3.0284 C.3 1 LIG1 -0.0527 14 C 1.1999 6.0793 0.3067 C.2 1 LIG1 0.3445 15 O 0.8312 6.4902 1.4054 O.2 1 LIG1 -0.2472 16 O 0.7501 6.6850 -0.8378 O.3 1 LIG1 -0.4535 17 C 1.0061 6.2713 -2.1768 C.3 1 LIG1 0.1473 18 C 1.3537 7.4577 -3.0592 C.3 1 LIG1 0.0298 19 C 1.0434 6.9330 -4.4630 C.3 1 LIG1 -0.0269 20 C -0.2505 5.7336 -2.8606 C.3 1 LIG1 0.0076 21 N -0.0440 5.9163 -4.3252 N.4 1 LIG1 0.2417 22 C -1.2930 6.3915 -4.9740 C.3 1 LIG1 -0.0414 23 C 0.3652 4.6286 -4.9450 C.3 1 LIG1 -0.0414 24 H 1.8054 5.5432 -2.2752 H 1 LIG1 0.0790 25 H -0.3254 3.7738 0.4228 H 1 LIG1 0.0621 26 H -1.2825 1.8704 -0.8156 H 1 LIG1 0.0618 27 H 0.0769 0.6662 -2.5156 H 1 LIG1 0.0618 28 H 3.4000 3.2683 -1.7281 H 1 LIG1 0.0621 29 H 2.4190 1.3770 -2.9578 H 1 LIG1 0.0618 30 H 3.1418 5.6962 -1.3132 H 1 LIG1 0.2113 31 H 3.1472 5.3665 2.1045 H 1 LIG1 0.0337 32 H 1.0409 4.4939 3.0024 H 1 LIG1 0.0269 33 H 1.2552 2.9814 2.1315 H 1 LIG1 0.0269 34 H 2.8326 3.9874 4.4792 H 1 LIG1 0.0265 35 H 2.2353 2.3619 4.1747 H 1 LIG1 0.0265 36 H 3.7016 2.6302 0.9231 H 1 LIG1 0.0269 37 H 4.8634 3.9023 1.2656 H 1 LIG1 0.0269 38 H 4.8363 3.4010 3.5685 H 1 LIG1 0.0265 39 H 4.2248 1.8450 3.0259 H 1 LIG1 0.0265 40 H 0.7038 8.3035 -2.8284 H 1 LIG1 0.0355 41 H 2.3875 7.7847 -2.9444 H 1 LIG1 0.0355 42 H 0.7806 7.7485 -5.1389 H 1 LIG1 0.0816 43 H 1.9473 6.4777 -4.8721 H 1 LIG1 0.0816 44 H -0.4651 4.7005 -2.5881 H 1 LIG1 0.0852 45 H -1.1057 6.3242 -2.5259 H 1 LIG1 0.0852 46 H -2.1071 5.6808 -4.8237 H 1 LIG1 0.0778 47 H -1.6099 7.3531 -4.5670 H 1 LIG1 0.0778 48 H -1.1538 6.5176 -6.0489 H 1 LIG1 0.0778 49 H -0.4201 3.8772 -4.8479 H 1 LIG1 0.0778 50 H 0.5757 4.7535 -6.0083 H 1 LIG1 0.0778 51 H 1.2631 4.2286 -4.4707 H 1 LIG1 0.0778 @BOND 1 1 2 ar 2 1 3 ar 3 1 25 1 4 2 4 ar 5 2 26 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 14 1 16 8 30 1 17 9 10 1 18 9 12 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 20 1 36 17 24 1 37 18 19 1 38 18 40 1 39 18 41 1 40 19 21 1 41 19 42 1 42 19 43 1 43 20 21 1 44 20 44 1 45 20 45 1 46 21 22 1 47 21 23 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE GLYCOPYRROLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0145 2.9037 -0.5312 C.ar 1 LIG1 -0.0553 2 C -0.1482 1.8188 -1.4139 C.ar 1 LIG1 -0.0614 3 C 1.2460 3.6003 -0.4554 C.ar 1 LIG1 -0.0051 4 C 0.9213 1.4040 -2.2273 C.ar 1 LIG1 -0.0617 5 C 2.3184 3.1580 -1.2701 C.ar 1 LIG1 -0.0553 6 C 2.1566 2.0716 -2.1509 C.ar 1 LIG1 -0.0614 7 C 1.4157 4.7964 0.5055 C.3 1 LIG1 0.1902 8 O 0.1639 5.3274 0.9197 O.3 1 LIG1 -0.3730 9 C 2.0322 4.2726 1.8496 C.3 1 LIG1 0.0026 10 C 3.4094 3.5737 1.7843 C.3 1 LIG1 -0.0467 11 C 4.1104 3.8549 3.1224 C.3 1 LIG1 -0.0527 12 C 2.1572 5.2765 3.0122 C.3 1 LIG1 -0.0467 13 C 3.0871 4.5775 4.0006 C.3 1 LIG1 -0.0527 14 C 2.2178 5.9604 -0.1628 C.2 1 LIG1 0.3445 15 O 3.3184 6.2968 0.2695 O.2 1 LIG1 -0.2472 16 O 1.6693 6.6225 -1.2294 O.3 1 LIG1 -0.4535 17 C 0.5142 6.2311 -1.9661 C.3 1 LIG1 0.1473 18 C -0.3563 7.4301 -2.2998 C.3 1 LIG1 0.0298 19 C -1.1705 6.9300 -3.4954 C.3 1 LIG1 -0.0269 20 C 0.8727 5.7108 -3.3576 C.3 1 LIG1 0.0076 21 N -0.3345 5.9152 -4.2072 N.4 1 LIG1 0.2417 22 C -1.0775 4.6355 -4.3497 C.3 1 LIG1 -0.0414 23 C 0.0517 6.4046 -5.5555 C.3 1 LIG1 -0.0414 24 H -0.1108 5.4991 -1.4636 H 1 LIG1 0.0790 25 H -0.8233 3.1903 0.0871 H 1 LIG1 0.0621 26 H -1.0949 1.3010 -1.4630 H 1 LIG1 0.0618 27 H 0.7969 0.5702 -2.9026 H 1 LIG1 0.0618 28 H 3.2783 3.6513 -1.2335 H 1 LIG1 0.0621 29 H 2.9824 1.7505 -2.7686 H 1 LIG1 0.0618 30 H -0.3116 5.6219 0.1602 H 1 LIG1 0.2113 31 H 1.3459 3.5071 2.2191 H 1 LIG1 0.0337 32 H 3.2866 2.5023 1.6216 H 1 LIG1 0.0269 33 H 4.0307 3.9450 0.9709 H 1 LIG1 0.0269 34 H 4.4803 2.9444 3.5948 H 1 LIG1 0.0265 35 H 4.9694 4.5052 2.9518 H 1 LIG1 0.0265 36 H 2.6104 6.2141 2.6935 H 1 LIG1 0.0269 37 H 1.1934 5.5165 3.4622 H 1 LIG1 0.0269 38 H 2.5210 3.8474 4.5807 H 1 LIG1 0.0265 39 H 3.5516 5.2705 4.7026 H 1 LIG1 0.0265 40 H -0.9783 7.7501 -1.4634 H 1 LIG1 0.0355 41 H 0.2646 8.2751 -2.6024 H 1 LIG1 0.0355 42 H -2.0924 6.4783 -3.1244 H 1 LIG1 0.0816 43 H -1.4743 7.7577 -4.1385 H 1 LIG1 0.0816 44 H 1.7068 6.3008 -3.7430 H 1 LIG1 0.0852 45 H 1.2106 4.6747 -3.3419 H 1 LIG1 0.0852 46 H -0.4758 3.8857 -4.8660 H 1 LIG1 0.0778 47 H -1.3494 4.2248 -3.3758 H 1 LIG1 0.0778 48 H -1.9958 4.7759 -4.9220 H 1 LIG1 0.0778 49 H 0.7124 5.6945 -6.0553 H 1 LIG1 0.0778 50 H -0.8259 6.5465 -6.1881 H 1 LIG1 0.0778 51 H 0.5737 7.3610 -5.4954 H 1 LIG1 0.0778 @BOND 1 1 2 ar 2 1 3 ar 3 1 25 1 4 2 4 ar 5 2 26 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 14 1 16 8 30 1 17 9 10 1 18 9 12 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 20 1 36 17 24 1 37 18 19 1 38 18 40 1 39 18 41 1 40 19 21 1 41 19 42 1 42 19 43 1 43 20 21 1 44 20 44 1 45 20 45 1 46 21 22 1 47 21 23 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE GLYCOPYRROLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5721 2.5288 -0.0712 C.ar 1 LIG1 -0.0553 2 C 0.0463 1.2536 -0.3531 C.ar 1 LIG1 -0.0614 3 C 1.9085 2.8587 -0.4126 C.ar 1 LIG1 -0.0051 4 C 0.8482 0.2833 -0.9800 C.ar 1 LIG1 -0.0617 5 C 2.7028 1.8663 -1.0391 C.ar 1 LIG1 -0.0553 6 C 2.1775 0.5906 -1.3209 C.ar 1 LIG1 -0.0614 7 C 2.4903 4.2566 -0.1080 C.3 1 LIG1 0.1902 8 O 3.6130 4.5362 -0.9299 O.3 1 LIG1 -0.3730 9 C 3.0287 4.3734 1.3587 C.3 1 LIG1 0.0026 10 C 2.0472 4.0817 2.5082 C.3 1 LIG1 -0.0467 11 C 2.9336 3.9390 3.7481 C.3 1 LIG1 -0.0527 12 C 4.2061 3.4465 1.7075 C.3 1 LIG1 -0.0467 13 C 4.2979 3.4548 3.2384 C.3 1 LIG1 -0.0527 14 C 1.4552 5.3574 -0.4434 C.2 1 LIG1 0.3445 15 O 1.0044 6.1299 0.4041 O.2 1 LIG1 -0.2472 16 O 1.1276 5.3759 -1.7537 O.3 1 LIG1 -0.4535 17 C 0.1818 6.3159 -2.2413 C.3 1 LIG1 0.1473 18 C 0.8138 7.6535 -2.5965 C.3 1 LIG1 0.0298 19 C -0.2038 8.2474 -3.5691 C.3 1 LIG1 -0.0269 20 C -0.4072 5.8684 -3.5792 C.3 1 LIG1 0.0076 21 N -0.8245 7.1050 -4.3048 N.4 1 LIG1 0.2417 22 C -2.3053 7.2286 -4.3043 C.3 1 LIG1 -0.0414 23 C -0.3432 7.0716 -5.7103 C.3 1 LIG1 -0.0414 24 H -0.6318 6.4652 -1.5291 H 1 LIG1 0.0790 25 H -0.0643 3.2509 0.4189 H 1 LIG1 0.0621 26 H -0.9734 1.0192 -0.0851 H 1 LIG1 0.0618 27 H 0.4460 -0.6958 -1.1951 H 1 LIG1 0.0618 28 H 3.7303 2.0666 -1.3042 H 1 LIG1 0.0621 29 H 2.7976 -0.1544 -1.7974 H 1 LIG1 0.0618 30 H 3.3374 4.4798 -1.8321 H 1 LIG1 0.2113 31 H 3.3868 5.3955 1.5022 H 1 LIG1 0.0337 32 H 1.2910 4.8551 2.6403 H 1 LIG1 0.0269 33 H 1.5291 3.1375 2.3472 H 1 LIG1 0.0269 34 H 3.0480 4.9085 4.2348 H 1 LIG1 0.0265 35 H 2.4998 3.2559 4.4791 H 1 LIG1 0.0265 36 H 4.0032 2.4292 1.3733 H 1 LIG1 0.0269 37 H 5.1395 3.7628 1.2409 H 1 LIG1 0.0269 38 H 5.0824 4.1355 3.5712 H 1 LIG1 0.0265 39 H 4.5433 2.4632 3.6204 H 1 LIG1 0.0265 40 H 0.9913 8.2857 -1.7260 H 1 LIG1 0.0355 41 H 1.7672 7.4986 -3.1041 H 1 LIG1 0.0355 42 H -0.9575 8.7835 -2.9890 H 1 LIG1 0.0816 43 H 0.2546 8.9844 -4.2306 H 1 LIG1 0.0816 44 H 0.3677 5.3452 -4.1433 H 1 LIG1 0.0852 45 H -1.2202 5.1537 -3.4417 H 1 LIG1 0.0852 46 H -2.7694 6.4030 -4.8461 H 1 LIG1 0.0778 47 H -2.7027 7.2213 -3.2880 H 1 LIG1 0.0778 48 H -2.6216 8.1582 -4.7801 H 1 LIG1 0.0778 49 H -0.7428 6.2062 -6.2412 H 1 LIG1 0.0778 50 H -0.6510 7.9666 -6.2533 H 1 LIG1 0.0778 51 H 0.7458 7.0170 -5.7542 H 1 LIG1 0.0778 @BOND 1 1 2 ar 2 1 3 ar 3 1 25 1 4 2 4 ar 5 2 26 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 14 1 16 8 30 1 17 9 10 1 18 9 12 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 20 1 36 17 24 1 37 18 19 1 38 18 40 1 39 18 41 1 40 19 21 1 41 19 42 1 42 19 43 1 43 20 21 1 44 20 44 1 45 20 45 1 46 21 22 1 47 21 23 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE ANISOTROPINE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3908 0.8267 0.5246 O.3 1 LIG1 -0.4607 2 O 1.9253 1.0400 -1.1678 O.2 1 LIG1 -0.2505 3 N -2.3852 -2.2612 0.3647 N.4 1 LIG1 0.2435 4 C -1.1781 -2.5471 1.1978 C.3 1 LIG1 -0.0157 5 C -1.7361 -1.9550 -0.9459 C.3 1 LIG1 -0.0157 6 C -0.3064 -3.4686 0.3140 C.3 1 LIG1 -0.0044 7 C -0.6804 -3.0699 -1.1262 C.3 1 LIG1 -0.0044 8 C -0.3860 -1.2448 1.5074 C.3 1 LIG1 0.0278 9 C -1.0157 -0.5776 -0.9086 C.3 1 LIG1 0.0278 10 C 0.0560 -0.5188 0.2126 C.3 1 LIG1 0.1133 11 C -3.2680 -3.4635 0.2621 C.3 1 LIG1 -0.0410 12 C -3.2574 -1.1673 0.8936 C.3 1 LIG1 -0.0410 13 C 1.3108 1.4927 -0.2005 C.2 1 LIG1 0.3105 14 C 1.5116 2.9358 0.2893 C.3 1 LIG1 0.0564 15 C 2.9752 3.3922 0.0807 C.3 1 LIG1 -0.0404 16 C 0.4979 3.9053 -0.3674 C.3 1 LIG1 -0.0404 17 C 3.3868 4.5736 0.9755 C.3 1 LIG1 -0.0552 18 C -0.9788 3.6372 -0.0212 C.3 1 LIG1 -0.0552 19 C 4.8588 4.9601 0.7944 C.3 1 LIG1 -0.0653 20 C -1.9166 4.7107 -0.5841 C.3 1 LIG1 -0.0653 21 H -1.4505 -3.0373 2.1337 H 1 LIG1 0.0853 22 H -2.4635 -1.9622 -1.7592 H 1 LIG1 0.0853 23 H 0.7602 -3.3555 0.5128 H 1 LIG1 0.0322 24 H -0.5481 -4.5174 0.4898 H 1 LIG1 0.0322 25 H -1.1038 -3.9239 -1.6561 H 1 LIG1 0.0322 26 H 0.1843 -2.7400 -1.7037 H 1 LIG1 0.0322 27 H -0.9672 -0.5817 2.1474 H 1 LIG1 0.0356 28 H 0.4996 -1.4844 2.0969 H 1 LIG1 0.0356 29 H -0.5349 -0.3904 -1.8695 H 1 LIG1 0.0356 30 H -1.7360 0.2325 -0.8028 H 1 LIG1 0.0356 31 H -4.1086 -3.2703 -0.4060 H 1 LIG1 0.0778 32 H -2.7700 -4.3554 -0.1147 H 1 LIG1 0.0778 33 H -3.6799 -3.7254 1.2379 H 1 LIG1 0.0778 34 H -4.0972 -0.9914 0.2199 H 1 LIG1 0.0778 35 H -3.6699 -1.4459 1.8644 H 1 LIG1 0.0778 36 H -2.7724 -0.2044 1.0337 H 1 LIG1 0.0778 37 H 1.3237 2.9231 1.3635 H 1 LIG1 0.0413 38 H 3.6530 2.5631 0.2921 H 1 LIG1 0.0273 39 H 3.1363 3.6516 -0.9668 H 1 LIG1 0.0273 40 H 0.7305 4.9243 -0.0603 H 1 LIG1 0.0273 41 H 0.6245 3.8890 -1.4510 H 1 LIG1 0.0273 42 H 2.7676 5.4445 0.7625 H 1 LIG1 0.0263 43 H 3.2108 4.3185 2.0211 H 1 LIG1 0.0263 44 H -1.2901 2.6687 -0.4112 H 1 LIG1 0.0263 45 H -1.0978 3.5897 1.0618 H 1 LIG1 0.0263 46 H 5.1227 5.7979 1.4401 H 1 LIG1 0.0230 47 H 5.5188 4.1285 1.0429 H 1 LIG1 0.0230 48 H 5.0644 5.2560 -0.2347 H 1 LIG1 0.0230 49 H -2.9536 4.4942 -0.3268 H 1 LIG1 0.0230 50 H -1.6741 5.6958 -0.1845 H 1 LIG1 0.0230 51 H -1.8475 4.7629 -1.6710 H 1 LIG1 0.0230 52 H 0.9483 -1.0342 -0.1466 H 1 LIG1 0.0738 @BOND 1 1 10 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 12 1 8 4 6 1 9 4 8 1 10 4 21 1 11 5 7 1 12 5 9 1 13 5 22 1 14 6 7 1 15 6 23 1 16 6 24 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 10 1 23 9 29 1 24 9 30 1 25 10 52 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 12 36 1 32 13 14 1 33 14 15 1 34 14 16 1 35 14 37 1 36 15 17 1 37 15 38 1 38 15 39 1 39 16 18 1 40 16 40 1 41 16 41 1 42 17 19 1 43 17 42 1 44 17 43 1 45 18 20 1 46 18 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 20 51 1 @MOLECULE ANISOTROPINE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6204 0.9953 0.1326 O.3 1 LIG1 -0.4607 2 O -1.5057 2.3433 1.7617 O.2 1 LIG1 -0.2505 3 N -1.1910 -2.9455 -0.1981 N.4 1 LIG1 0.2435 4 C -0.9699 -1.9728 -1.3091 C.3 1 LIG1 -0.0157 5 C -0.4761 -2.2430 0.9087 C.3 1 LIG1 -0.0157 6 C 0.5258 -1.6041 -1.2119 C.3 1 LIG1 -0.0044 7 C 0.8569 -1.7793 0.2816 C.3 1 LIG1 -0.0044 8 C -1.8330 -0.6918 -1.1203 C.3 1 LIG1 0.0278 9 C -1.2757 -1.0028 1.3995 C.3 1 LIG1 0.0278 10 C -1.6305 -0.0046 0.2585 C.3 1 LIG1 0.1133 11 C -2.6287 -3.2452 0.0844 C.3 1 LIG1 -0.0410 12 C -0.5570 -4.2656 -0.4990 C.3 1 LIG1 -0.0410 13 C -0.6616 2.1098 0.8946 C.2 1 LIG1 0.3105 14 C 0.4885 3.0888 0.5917 C.3 1 LIG1 0.0564 15 C 0.2191 4.4925 1.1861 C.3 1 LIG1 -0.0404 16 C 1.8509 2.5096 1.0483 C.3 1 LIG1 -0.0404 17 C 1.0498 5.6039 0.5217 C.3 1 LIG1 -0.0552 18 C 2.6039 1.7757 -0.0722 C.3 1 LIG1 -0.0552 19 C 0.7508 6.9884 1.1071 C.3 1 LIG1 -0.0653 20 C 3.8992 1.1205 0.4182 C.3 1 LIG1 -0.0653 21 H -1.2000 -2.4215 -2.2768 H 1 LIG1 0.0853 22 H -0.3001 -2.9132 1.7516 H 1 LIG1 0.0853 23 H 1.1321 -2.2824 -1.8131 H 1 LIG1 0.0322 24 H 0.7305 -0.5988 -1.5787 H 1 LIG1 0.0322 25 H 1.2386 -0.8673 0.7406 H 1 LIG1 0.0322 26 H 1.6301 -2.5377 0.4084 H 1 LIG1 0.0322 27 H -1.6208 0.0193 -1.9200 H 1 LIG1 0.0356 28 H -2.8869 -0.9321 -1.2565 H 1 LIG1 0.0356 29 H -2.1888 -1.3232 1.8997 H 1 LIG1 0.0356 30 H -0.7150 -0.4922 2.1835 H 1 LIG1 0.0356 31 H -2.7156 -3.9305 0.9289 H 1 LIG1 0.0778 32 H -3.2491 -2.3848 0.3239 H 1 LIG1 0.0778 33 H -3.0931 -3.7273 -0.7770 H 1 LIG1 0.0778 34 H -0.6624 -4.9469 0.3467 H 1 LIG1 0.0778 35 H -1.0344 -4.7368 -1.3595 H 1 LIG1 0.0778 36 H 0.5070 -4.2120 -0.7237 H 1 LIG1 0.0778 37 H 0.5068 3.2038 -0.4927 H 1 LIG1 0.0413 38 H -0.8339 4.7532 1.0662 H 1 LIG1 0.0273 39 H 0.4075 4.4813 2.2608 H 1 LIG1 0.0273 40 H 2.4942 3.3017 1.4309 H 1 LIG1 0.0273 41 H 1.7079 1.8330 1.8929 H 1 LIG1 0.0273 42 H 2.1147 5.3987 0.6286 H 1 LIG1 0.0263 43 H 0.8474 5.6183 -0.5498 H 1 LIG1 0.0263 44 H 1.9674 1.0142 -0.5165 H 1 LIG1 0.0263 45 H 2.8370 2.4794 -0.8720 H 1 LIG1 0.0263 46 H 1.3498 7.7554 0.6158 H 1 LIG1 0.0230 47 H -0.2990 7.2532 0.9778 H 1 LIG1 0.0230 48 H 0.9769 7.0222 2.1732 H 1 LIG1 0.0230 49 H 4.4128 0.6158 -0.4002 H 1 LIG1 0.0230 50 H 4.5828 1.8613 0.8340 H 1 LIG1 0.0230 51 H 3.6967 0.3784 1.1910 H 1 LIG1 0.0230 52 H -2.5672 0.4956 0.5098 H 1 LIG1 0.0738 @BOND 1 1 10 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 12 1 8 4 6 1 9 4 8 1 10 4 21 1 11 5 7 1 12 5 9 1 13 5 22 1 14 6 7 1 15 6 23 1 16 6 24 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 10 1 23 9 29 1 24 9 30 1 25 10 52 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 12 36 1 32 13 14 1 33 14 15 1 34 14 16 1 35 14 37 1 36 15 17 1 37 15 38 1 38 15 39 1 39 16 18 1 40 16 40 1 41 16 41 1 42 17 19 1 43 17 42 1 44 17 43 1 45 18 20 1 46 18 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 20 51 1 @MOLECULE ETHAMBUTOL 38 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9639 0.9851 0.2291 N.3 1 LIG1 -0.3099 2 N 1.9390 4.6035 0.0781 N.3 1 LIG1 -0.3099 3 HA 3.7325 5.0826 1.0256 H 1 LIG1 0.0483 4 HA -0.7318 0.5688 1.3655 H 1 LIG1 0.0483 5 O 3.8110 7.6433 0.9301 O.3 1 LIG1 -0.3935 6 O -0.8098 -2.0006 1.4241 O.3 1 LIG1 -0.3935 7 CA -0.2440 0.1848 0.4683 C.3 1 LIG1 0.0305 8 CA 3.1628 5.4121 0.1553 C.3 1 LIG1 0.0305 9 C 2.1266 3.1532 0.1016 C.3 1 LIG1 0.0088 10 C 0.7755 2.4350 0.1881 C.3 1 LIG1 0.0088 11 C 0.1947 -1.2686 0.7539 C.3 1 LIG1 0.0595 12 C 2.7507 6.8817 0.3920 C.3 1 LIG1 0.0595 13 C 4.0374 5.2201 -1.1121 C.3 1 LIG1 -0.0383 14 C -1.2327 0.3011 -0.7220 C.3 1 LIG1 -0.0383 15 C 5.4031 5.9202 -1.0756 C.3 1 LIG1 -0.0638 16 C -2.5895 -0.3864 -0.5142 C.3 1 LIG1 -0.0638 17 H 1.6631 0.7571 0.9288 H 1 LIG1 0.1223 18 H 1.3127 4.8722 0.8303 H 1 LIG1 0.1223 19 H 3.5100 8.5298 1.0596 H 1 LIG1 0.2095 20 H -0.9993 -1.5718 2.2446 H 1 LIG1 0.2095 21 H 2.7429 2.8718 0.9564 H 1 LIG1 0.0437 22 H 2.6479 2.8151 -0.7933 H 1 LIG1 0.0437 23 H 0.1683 2.7232 -0.6693 H 1 LIG1 0.0437 24 H 0.2448 2.7664 1.0816 H 1 LIG1 0.0437 25 H1 0.4673 -1.7822 -0.1688 H 1 LIG1 0.0573 26 H2 1.0770 -1.2828 1.3953 H 1 LIG1 0.0573 27 H1 2.3990 7.3420 -0.5321 H 1 LIG1 0.0573 28 H2 1.9281 6.9372 1.1063 H 1 LIG1 0.0573 29 H 4.2422 4.1617 -1.2642 H 1 LIG1 0.0278 30 H 3.4871 5.5482 -1.9948 H 1 LIG1 0.0278 31 H -1.4502 1.3489 -0.9226 H 1 LIG1 0.0278 32 H -0.7670 -0.0864 -1.6290 H 1 LIG1 0.0278 33 H 6.0094 5.6233 -1.9316 H 1 LIG1 0.0230 34 H 5.3026 7.0043 -1.1154 H 1 LIG1 0.0230 35 H 5.9558 5.6614 -0.1722 H 1 LIG1 0.0230 36 H -3.2719 -0.1412 -1.3282 H 1 LIG1 0.0230 37 H -2.4940 -1.4715 -0.4936 H 1 LIG1 0.0230 38 H -3.0567 -0.0662 0.4173 H 1 LIG1 0.0230 @BOND 1 1 7 1 2 1 10 1 3 1 17 1 4 2 9 1 5 2 8 1 6 2 18 1 7 3 8 1 8 4 7 1 9 5 12 1 10 5 19 1 11 6 11 1 12 6 20 1 13 7 11 1 14 7 14 1 15 8 12 1 16 8 13 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 11 25 1 23 11 26 1 24 12 27 1 25 12 28 1 26 13 15 1 27 13 29 1 28 13 30 1 29 14 16 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 @MOLECULE ETHAMBUTOL 38 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9399 4.6360 0.0495 N.3 1 LIG1 -0.3099 2 N 0.8925 1.0564 -0.3397 N.3 1 LIG1 -0.3099 3 HA -0.2149 0.2716 1.2419 H 1 LIG1 0.0483 4 HA 3.0517 5.4160 -1.5303 H 1 LIG1 0.0483 5 O -0.4241 -2.2186 0.6668 O.3 1 LIG1 -0.3935 6 O 3.2586 7.9134 -0.9546 O.3 1 LIG1 -0.3935 7 CA 2.9943 5.5297 -0.4467 C.3 1 LIG1 0.0305 8 CA -0.1619 0.1628 0.1575 C.3 1 LIG1 0.0305 9 C 0.7951 2.4553 0.0754 C.3 1 LIG1 0.0088 10 C 2.0377 3.2368 -0.3649 C.3 1 LIG1 0.0088 11 C 2.5687 6.9840 -0.1459 C.3 1 LIG1 0.0595 12 C 0.2599 -1.2910 -0.1491 C.3 1 LIG1 0.0595 13 C -1.5406 0.5387 -0.4472 C.3 1 LIG1 -0.0383 14 C 4.3713 5.1581 0.1645 C.3 1 LIG1 -0.0383 15 C -2.7346 -0.2504 0.1080 C.3 1 LIG1 -0.0638 16 C 5.5672 5.9422 -0.3938 C.3 1 LIG1 -0.0638 17 H 1.0330 5.0027 -0.2219 H 1 LIG1 0.1223 18 H 1.7982 0.6894 -0.0647 H 1 LIG1 0.1223 19 H -0.1291 -3.0890 0.4463 H 1 LIG1 0.2095 20 H 3.0723 7.7216 -1.8610 H 1 LIG1 0.2095 21 H 0.6953 2.5161 1.1600 H 1 LIG1 0.0437 22 H -0.0889 2.9257 -0.3536 H 1 LIG1 0.0437 23 H 2.1375 3.1754 -1.4494 H 1 LIG1 0.0437 24 H 2.9216 2.7667 0.0644 H 1 LIG1 0.0437 25 H1 1.5049 7.1201 -0.3456 H 1 LIG1 0.0573 26 H2 2.7258 7.2268 0.9057 H 1 LIG1 0.0573 27 H1 0.0936 -1.5324 -1.1996 H 1 LIG1 0.0573 28 H2 1.3251 -1.4279 0.0424 H 1 LIG1 0.0573 29 H -1.7551 1.5889 -0.2563 H 1 LIG1 0.0278 30 H -1.5106 0.4318 -1.5322 H 1 LIG1 0.0278 31 H 4.3383 5.2740 1.2485 H 1 LIG1 0.0278 32 H 4.5860 4.1063 -0.0168 H 1 LIG1 0.0278 33 H -3.6733 0.1660 -0.2578 H 1 LIG1 0.0230 34 H -2.7068 -1.2952 -0.1996 H 1 LIG1 0.0230 35 H -2.7589 -0.2158 1.1975 H 1 LIG1 0.0230 36 H 6.5044 5.5286 -0.0209 H 1 LIG1 0.0230 37 H 5.5958 5.8978 -1.4828 H 1 LIG1 0.0230 38 H 5.5392 6.9895 -0.0950 H 1 LIG1 0.0230 @BOND 1 1 7 1 2 1 10 1 3 1 17 1 4 2 9 1 5 2 8 1 6 2 18 1 7 3 8 1 8 4 7 1 9 5 12 1 10 5 19 1 11 6 11 1 12 6 20 1 13 7 11 1 14 7 14 1 15 8 12 1 16 8 13 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 11 25 1 23 11 26 1 24 12 27 1 25 12 28 1 26 13 15 1 27 13 29 1 28 13 30 1 29 14 16 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 @MOLECULE ETHAMBUTOL 38 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.8687 1.0297 -0.2832 N.3 1 LIG1 -0.3099 2 N 1.9688 4.6080 -0.0642 N.3 1 LIG1 -0.3099 3 HA 3.1682 5.2721 -1.6340 H 1 LIG1 0.0483 4 HA -0.3307 0.3655 1.2866 H 1 LIG1 0.0483 5 O 3.3996 7.7897 -1.2051 O.3 1 LIG1 -0.3935 6 O -0.5621 -2.1521 0.8576 O.3 1 LIG1 -0.3935 7 CA -0.2268 0.1876 0.2151 C.3 1 LIG1 0.0305 8 CA 3.0642 5.4501 -0.5625 C.3 1 LIG1 0.0305 9 C 2.0581 3.1841 -0.3857 C.3 1 LIG1 0.0088 10 C 0.7794 2.4536 0.0383 C.3 1 LIG1 0.0088 11 C 0.1798 -1.2897 0.0210 C.3 1 LIG1 0.0595 12 C 2.6577 6.9274 -0.3685 C.3 1 LIG1 0.0595 13 C 4.4038 5.0893 0.1329 C.3 1 LIG1 -0.0383 14 C -1.5663 0.5484 -0.4803 C.3 1 LIG1 -0.0383 15 C 5.6394 5.8211 -0.4096 C.3 1 LIG1 -0.0638 16 C -2.8019 -0.1834 0.0622 C.3 1 LIG1 -0.0638 17 H 1.7522 0.6655 0.0592 H 1 LIG1 0.1223 18 H 1.0853 4.9722 -0.4067 H 1 LIG1 0.1223 19 H 3.1121 8.6773 -1.0541 H 1 LIG1 0.2095 20 H -0.2746 -3.0396 0.7064 H 1 LIG1 0.2095 21 H 2.9097 2.7266 0.1165 H 1 LIG1 0.0437 22 H 2.2107 3.0530 -1.4578 H 1 LIG1 0.0437 23 H -0.0722 2.9111 -0.4639 H 1 LIG1 0.0437 24 H 0.6268 2.5847 1.1105 H 1 LIG1 0.0437 25 H1 0.0603 -1.5940 -1.0196 H 1 LIG1 0.0573 26 H2 1.2314 -1.4326 0.2737 H 1 LIG1 0.0573 27 H1 1.6061 7.0703 -0.6213 H 1 LIG1 0.0573 28 H2 2.7771 7.2317 0.6720 H 1 LIG1 0.0573 29 H 4.3227 5.2650 1.2063 H 1 LIG1 0.0278 30 H 4.6059 4.0256 0.0187 H 1 LIG1 0.0278 31 H -1.7685 1.6121 -0.3660 H 1 LIG1 0.0278 32 H -1.4853 0.3728 -1.5537 H 1 LIG1 0.0278 33 H 6.5503 5.4125 0.0281 H 1 LIG1 0.0230 34 H 5.7163 5.7174 -1.4922 H 1 LIG1 0.0230 35 H 5.6177 6.8835 -0.1693 H 1 LIG1 0.0230 36 H -3.7129 0.2252 -0.3755 H 1 LIG1 0.0230 37 H -2.7803 -1.2458 -0.1782 H 1 LIG1 0.0230 38 H -2.8788 -0.0798 1.1448 H 1 LIG1 0.0230 @BOND 1 1 7 1 2 1 10 1 3 1 17 1 4 2 9 1 5 2 8 1 6 2 18 1 7 3 8 1 8 4 7 1 9 5 12 1 10 5 19 1 11 6 11 1 12 6 20 1 13 7 11 1 14 7 14 1 15 8 12 1 16 8 13 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 11 25 1 23 11 26 1 24 12 27 1 25 12 28 1 26 13 15 1 27 13 29 1 28 13 30 1 29 14 16 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 @MOLECULE ETHAMBUTOL 38 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.9676 3.9012 0.0688 N.3 1 LIG1 -0.3099 2 N -0.1078 1.7590 0.2096 N.3 1 LIG1 -0.3099 3 HA 0.0737 0.0169 1.3375 H 1 LIG1 0.0483 4 HA 2.8063 5.7506 1.0144 H 1 LIG1 0.0483 5 O -2.3180 -0.9258 1.3909 O.3 1 LIG1 -0.3935 6 O 5.1976 6.6913 0.9239 O.3 1 LIG1 -0.3935 7 CA 3.3152 5.3259 0.1479 C.3 1 LIG1 0.0305 8 CA -0.4525 0.3505 0.4418 C.3 1 LIG1 0.0305 9 C 1.3203 2.0723 0.1707 C.3 1 LIG1 0.0088 10 C 1.5392 3.5870 0.0902 C.3 1 LIG1 0.0088 11 C 4.8366 5.4334 0.3934 C.3 1 LIG1 0.0595 12 C -1.9687 0.2703 0.7267 C.3 1 LIG1 0.0595 13 C -0.0084 -0.5348 -0.7527 C.3 1 LIG1 -0.0383 14 C 2.8472 6.0837 -1.1227 C.3 1 LIG1 -0.0383 15 C -0.1966 -2.0451 -0.5524 C.3 1 LIG1 -0.0638 16 C 3.0377 7.6064 -1.0829 C.3 1 LIG1 -0.0638 17 H 3.4332 3.3988 0.8180 H 1 LIG1 0.1223 18 H -0.5593 2.3365 0.9118 H 1 LIG1 0.1223 19 H -1.8504 -0.9633 2.2112 H 1 LIG1 0.2095 20 H 4.7460 6.8137 1.7449 H 1 LIG1 0.2095 21 H 1.7974 1.6019 -0.6884 H 1 LIG1 0.0437 22 H 1.8112 1.6814 1.0628 H 1 LIG1 0.0437 23 H 1.0654 4.0684 0.9467 H 1 LIG1 0.0437 24 H 1.0451 3.9668 -0.8033 H 1 LIG1 0.0437 25 H1 5.1618 4.6817 1.1140 H 1 LIG1 0.0573 26 H2 5.3940 5.2509 -0.5261 H 1 LIG1 0.0573 27 H1 -2.2806 1.0927 1.3721 H 1 LIG1 0.0573 28 H2 -2.5440 0.3577 -0.1958 H 1 LIG1 0.0573 29 H -0.5303 -0.2232 -1.6583 H 1 LIG1 0.0278 30 H 1.0512 -0.3842 -0.9523 H 1 LIG1 0.0278 31 H 3.3517 5.6798 -2.0013 H 1 LIG1 0.0278 32 H 1.7840 5.9144 -1.2851 H 1 LIG1 0.0278 33 H 0.2652 -2.6005 -1.3690 H 1 LIG1 0.0230 34 H 0.2625 -2.3812 0.3777 H 1 LIG1 0.0230 35 H -1.2501 -2.3224 -0.5334 H 1 LIG1 0.0230 36 H 2.5596 8.0751 -1.9433 H 1 LIG1 0.0230 37 H 2.5965 8.0371 -0.1837 H 1 LIG1 0.0230 38 H 4.0911 7.8831 -1.1131 H 1 LIG1 0.0230 @BOND 1 1 7 1 2 1 10 1 3 1 17 1 4 2 9 1 5 2 8 1 6 2 18 1 7 3 8 1 8 4 7 1 9 5 12 1 10 5 19 1 11 6 11 1 12 6 20 1 13 7 11 1 14 7 14 1 15 8 12 1 16 8 13 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 23 1 21 10 24 1 22 11 25 1 23 11 26 1 24 12 27 1 25 12 28 1 26 13 15 1 27 13 29 1 28 13 30 1 29 14 16 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 @MOLECULE TAPENTADOL 39 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4752 1.3283 0.7269 C.3 1 LIG1 -0.0123 2 C 0.5700 0.1982 0.4714 C.3 1 LIG1 -0.0243 3 C -0.0796 2.3508 1.8217 C.3 1 LIG1 -0.0488 4 C -0.9586 2.0244 -0.5470 C.ar 1 LIG1 -0.0405 5 C 0.1870 -0.7596 -0.6893 C.3 1 LIG1 0.0014 6 C 0.9543 -0.5659 1.7522 C.3 1 LIG1 -0.0607 7 C 1.1871 3.1777 1.5501 C.3 1 LIG1 -0.0647 8 C -2.3442 2.1598 -0.7861 C.ar 1 LIG1 -0.0167 9 C -0.0444 2.5346 -1.4968 C.ar 1 LIG1 -0.0581 10 N -1.1315 -1.3781 -0.5226 N.3 1 LIG1 -0.3081 11 C -2.8096 2.7893 -1.9570 C.ar 1 LIG1 0.1171 12 C -0.5088 3.1653 -2.6669 C.ar 1 LIG1 -0.0580 13 C -1.7825 -1.5175 -1.8190 C.3 1 LIG1 -0.0130 14 C -1.0234 -2.7049 0.0735 C.3 1 LIG1 -0.0130 15 O -4.1508 2.9093 -2.1769 O.3 1 LIG1 -0.5068 16 C -1.8913 3.2927 -2.8985 C.ar 1 LIG1 -0.0202 17 H -1.3530 0.8188 1.1272 H 1 LIG1 0.0352 18 H 1.4893 0.6772 0.1351 H 1 LIG1 0.0316 19 H -0.9141 3.0347 1.9816 H 1 LIG1 0.0269 20 H 0.0454 1.8330 2.7724 H 1 LIG1 0.0269 21 H 0.1960 -0.1788 -1.6120 H 1 LIG1 0.0429 22 H 0.9543 -1.5218 -0.8341 H 1 LIG1 0.0429 23 H 1.5944 -1.4191 1.5266 H 1 LIG1 0.0233 24 H 1.5076 0.0700 2.4430 H 1 LIG1 0.0233 25 H 0.0740 -0.9322 2.2799 H 1 LIG1 0.0233 26 H 1.4017 3.8316 2.3955 H 1 LIG1 0.0230 27 H 2.0605 2.5434 1.4016 H 1 LIG1 0.0230 28 H 1.0745 3.8146 0.6738 H 1 LIG1 0.0230 29 H -3.0578 1.7756 -0.0717 H 1 LIG1 0.0657 30 H 1.0191 2.4423 -1.3353 H 1 LIG1 0.0620 31 H 0.1968 3.5509 -3.3880 H 1 LIG1 0.0619 32 H -2.7670 -1.9733 -1.7082 H 1 LIG1 0.0391 33 H -1.9253 -0.5409 -2.2834 H 1 LIG1 0.0391 34 H -1.1922 -2.1359 -2.4969 H 1 LIG1 0.0391 35 H -2.0130 -3.1453 0.2002 H 1 LIG1 0.0391 36 H -0.4336 -3.3750 -0.5536 H 1 LIG1 0.0391 37 H -0.5587 -2.6693 1.0566 H 1 LIG1 0.0391 38 H -4.3570 3.3466 -2.9885 H 1 LIG1 0.2921 39 H -2.2415 3.7766 -3.7985 H 1 LIG1 0.0654 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 5 1 6 2 6 1 7 2 18 1 8 3 7 1 9 3 19 1 10 3 20 1 11 4 8 ar 12 4 9 ar 13 5 10 1 14 5 21 1 15 5 22 1 16 6 23 1 17 6 24 1 18 6 25 1 19 7 26 1 20 7 27 1 21 7 28 1 22 8 11 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C.ar 1 LIG1 -0.0202 17 H 1.5286 1.9140 -0.0631 H 1 LIG1 0.0352 18 H 0.6569 -0.0279 -1.3293 H 1 LIG1 0.0316 19 H -0.9575 1.7022 1.6694 H 1 LIG1 0.0269 20 H 0.6736 1.4027 2.1853 H 1 LIG1 0.0269 21 H -0.9572 -0.6454 1.1813 H 1 LIG1 0.0429 22 H -1.7134 -0.0175 -0.2605 H 1 LIG1 0.0429 23 H 1.7239 -1.6848 0.1136 H 1 LIG1 0.0233 24 H 2.6092 -0.1722 0.1705 H 1 LIG1 0.0233 25 H 1.5632 -0.6335 1.5114 H 1 LIG1 0.0233 26 H 1.2988 3.7775 1.6456 H 1 LIG1 0.0230 27 H -0.3702 4.0990 1.1781 H 1 LIG1 0.0230 28 H 0.0101 3.6710 2.8398 H 1 LIG1 0.0230 29 H -2.2203 2.2293 -0.1433 H 1 LIG1 0.0657 30 H 1.5276 2.7186 -2.2400 H 1 LIG1 0.0620 31 H 0.3574 3.9826 -4.0181 H 1 LIG1 0.0619 32 H -2.1951 -3.6655 -0.1479 H 1 LIG1 0.0391 33 H -1.9117 -2.7089 1.3001 H 1 LIG1 0.0391 34 H -3.0347 -2.1242 0.0663 H 1 LIG1 0.0391 35 H -1.3874 -2.9702 -2.2442 H 1 LIG1 0.0391 36 H -2.1653 -1.3919 -2.1018 H 1 LIG1 0.0391 37 H -0.4351 -1.5127 -2.4344 H 1 LIG1 0.0391 38 H -4.0041 4.0239 -2.6347 H 1 LIG1 0.2921 39 H -2.0901 4.3737 -3.8723 H 1 LIG1 0.0654 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 5 1 6 2 6 1 7 2 18 1 8 3 7 1 9 3 19 1 10 3 20 1 11 4 8 ar 12 4 9 ar 13 5 10 1 14 5 21 1 15 5 22 1 16 6 23 1 17 6 24 1 18 6 25 1 19 7 26 1 20 7 27 1 21 7 28 1 22 8 11 ar 23 8 29 1 24 9 12 ar 25 9 30 1 26 10 13 1 27 10 14 1 28 11 15 1 29 11 16 ar 30 12 16 ar 31 12 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 @MOLECULE TAPENTADOL 39 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.9582 1.5515 0.7000 C.3 1 LIG1 -0.0123 2 C -1.0553 -0.0037 0.5929 C.3 1 LIG1 -0.0243 3 C 0.2589 2.1053 1.4928 C.3 1 LIG1 -0.0488 4 C -1.2668 2.2900 -0.6062 C.ar 1 LIG1 -0.0405 5 C 0.2809 -0.7100 0.2172 C.3 1 LIG1 0.0014 6 C -1.6212 -0.5729 1.9137 C.3 1 LIG1 -0.0607 7 C 1.4460 2.6532 0.6815 C.3 1 LIG1 -0.0647 8 C -2.3080 3.2460 -0.6394 C.ar 1 LIG1 -0.0167 9 C -0.5354 2.0392 -1.7890 C.ar 1 LIG1 -0.0581 10 N 0.1872 -1.8677 -0.6798 N.3 1 LIG1 -0.3081 11 C -2.6150 3.9327 -1.8304 C.ar 1 LIG1 0.1171 12 C -0.8405 2.7247 -2.9805 C.ar 1 LIG1 -0.0580 13 C -0.2113 -1.5207 -2.0378 C.3 1 LIG1 -0.0130 14 C -0.6298 -2.9575 -0.1668 C.3 1 LIG1 -0.0130 15 O -3.6239 4.8512 -1.8445 O.3 1 LIG1 -0.5068 16 C -1.8816 3.6710 -3.0032 C.ar 1 LIG1 -0.0202 17 H -1.8079 1.8174 1.3302 H 1 LIG1 0.0352 18 H -1.8085 -0.2154 -0.1656 H 1 LIG1 0.0316 19 H -0.0980 2.9387 2.0996 H 1 LIG1 0.0269 20 H 0.6106 1.3655 2.2118 H 1 LIG1 0.0269 21 H 0.9560 -0.0100 -0.2662 H 1 LIG1 0.0429 22 H 0.7991 -1.0174 1.1263 H 1 LIG1 0.0429 23 H -1.7600 -1.6512 1.8764 H 1 LIG1 0.0233 24 H -0.9606 -0.3624 2.7548 H 1 LIG1 0.0233 25 H -2.5963 -0.1437 2.1459 H 1 LIG1 0.0233 26 H 2.2264 3.0152 1.3510 H 1 LIG1 0.0230 27 H 1.8976 1.8974 0.0420 H 1 LIG1 0.0230 28 H 1.1491 3.4937 0.0540 H 1 LIG1 0.0230 29 H -2.8804 3.4595 0.2516 H 1 LIG1 0.0657 30 H 0.2756 1.3308 -1.7930 H 1 LIG1 0.0620 31 H -0.2724 2.5258 -3.8772 H 1 LIG1 0.0619 32 H -0.1799 -2.4031 -2.6778 H 1 LIG1 0.0391 33 H -1.2214 -1.1138 -2.0795 H 1 LIG1 0.0391 34 H 0.4754 -0.7895 -2.4634 H 1 LIG1 0.0391 35 H -1.6862 -2.6888 -0.1430 H 1 LIG1 0.0391 36 H -0.5243 -3.8390 -0.8000 H 1 LIG1 0.0391 37 H -0.3137 -3.2346 0.8393 H 1 LIG1 0.0391 38 H -3.7481 5.2543 -2.6899 H 1 LIG1 0.2921 39 H -2.1109 4.1942 -3.9200 H 1 LIG1 0.0654 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 5 1 6 2 6 1 7 2 18 1 8 3 7 1 9 3 19 1 10 3 20 1 11 4 8 ar 12 4 9 ar 13 5 10 1 14 5 21 1 15 5 22 1 16 6 23 1 17 6 24 1 18 6 25 1 19 7 26 1 20 7 27 1 21 7 28 1 22 8 11 ar 23 8 29 1 24 9 12 ar 25 9 30 1 26 10 13 1 27 10 14 1 28 11 15 1 29 11 16 ar 30 12 16 ar 31 12 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 @MOLECULE TAPENTADOL 39 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3832 1.5126 0.3726 C.3 1 LIG1 -0.0123 2 C -0.1042 0.0518 0.6154 C.3 1 LIG1 -0.0243 3 C 0.4343 2.3622 1.6673 C.3 1 LIG1 -0.0488 4 C -0.4198 2.2220 -0.7171 C.ar 1 LIG1 -0.0405 5 C -0.3045 -0.7274 -0.7147 C.3 1 LIG1 0.0014 6 C 0.8597 -0.7264 1.5367 C.3 1 LIG1 -0.0607 7 C 0.9172 3.8059 1.4568 C.3 1 LIG1 -0.0647 8 C -1.8041 2.4497 -0.5506 C.ar 1 LIG1 -0.0167 9 C 0.2153 2.6544 -1.9019 C.ar 1 LIG1 -0.0581 10 N -0.9438 -2.0323 -0.5361 N.3 1 LIG1 -0.3081 11 C -2.5448 3.0993 -1.5571 C.ar 1 LIG1 0.1171 12 C -0.5252 3.3049 -2.9078 C.ar 1 LIG1 -0.0580 13 C -2.3700 -1.8943 -0.2607 C.3 1 LIG1 -0.0130 14 C -0.7874 -2.8102 -1.7580 C.3 1 LIG1 -0.0130 15 O -3.8817 3.3117 -1.3867 O.3 1 LIG1 -0.5068 16 C -1.9049 3.5274 -2.7366 C.ar 1 LIG1 -0.0202 17 H 1.4080 1.4423 0.0045 H 1 LIG1 0.0352 18 H -1.0655 0.1227 1.1222 H 1 LIG1 0.0316 19 H -0.5522 2.3866 2.1315 H 1 LIG1 0.0269 20 H 1.0985 1.8977 2.3943 H 1 LIG1 0.0269 21 H -0.8948 -0.1593 -1.4337 H 1 LIG1 0.0429 22 H 0.6762 -0.8677 -1.1719 H 1 LIG1 0.0429 23 H 1.8669 -0.7586 1.1205 H 1 LIG1 0.0233 24 H 0.9207 -0.2874 2.5312 H 1 LIG1 0.0233 25 H 0.5318 -1.7560 1.6802 H 1 LIG1 0.0233 26 H 1.8991 3.8267 0.9834 H 1 LIG1 0.0230 27 H 0.2301 4.3772 0.8323 H 1 LIG1 0.0230 28 H 0.9984 4.3273 2.4106 H 1 LIG1 0.0230 29 H -2.3018 2.1235 0.3509 H 1 LIG1 0.0657 30 H 1.2730 2.4893 -2.0457 H 1 LIG1 0.0620 31 H -0.0341 3.6332 -3.8119 H 1 LIG1 0.0619 32 H -2.8382 -2.8761 -0.1813 H 1 LIG1 0.0391 33 H -2.5479 -1.3808 0.6831 H 1 LIG1 0.0391 34 H -2.8776 -1.3407 -1.0521 H 1 LIG1 0.0391 35 H -1.2459 -3.7937 -1.6488 H 1 LIG1 0.0391 36 H -1.2492 -2.3104 -2.6110 H 1 LIG1 0.0391 37 H 0.2685 -2.9644 -1.9831 H 1 LIG1 0.0391 38 H -4.2839 3.7555 -2.1174 H 1 LIG1 0.2921 39 H -2.4671 4.0264 -3.5124 H 1 LIG1 0.0654 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 17 1 5 2 5 1 6 2 6 1 7 2 18 1 8 3 7 1 9 3 19 1 10 3 20 1 11 4 8 ar 12 4 9 ar 13 5 10 1 14 5 21 1 15 5 22 1 16 6 23 1 17 6 24 1 18 6 25 1 19 7 26 1 20 7 27 1 21 7 28 1 22 8 11 ar 23 8 29 1 24 9 12 ar 25 9 30 1 26 10 13 1 27 10 14 1 28 11 15 1 29 11 16 ar 30 12 16 ar 31 12 31 1 32 13 32 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 @MOLECULE PILOCARPINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9146 1.2473 -0.8391 O.3 1 LIG1 -0.4641 2 O 2.7396 2.6232 -0.7146 O.2 1 LIG1 -0.2505 3 N -0.6351 -2.6665 3.1693 N.ar 1 LIG1 -0.3370 4 N -0.6306 -4.0743 1.4252 N.ar 1 LIG1 -0.2438 5 C 1.2860 -0.0838 1.0123 C.3 1 LIG1 0.0116 6 C 2.1211 1.1983 1.1664 C.3 1 LIG1 0.0624 7 C 0.7047 -0.6882 2.3078 C.3 1 LIG1 -0.0041 8 C 0.2336 0.3036 -0.0331 C.3 1 LIG1 0.0964 9 C 1.6244 2.1771 2.2604 C.3 1 LIG1 -0.0426 10 C 1.9747 1.7890 -0.2350 C.2 1 LIG1 0.3106 11 C 0.0837 -2.0450 2.1514 C.ar 1 LIG1 0.0381 12 C 2.4728 3.4494 2.4074 C.3 1 LIG1 -0.0645 13 C 0.0814 -2.9263 1.0901 C.ar 1 LIG1 0.0486 14 C -1.0243 -3.8476 2.6706 C.ar 1 LIG1 0.0959 15 C -0.9115 -2.1501 4.4949 C.3 1 LIG1 0.0130 16 H 1.9502 -0.8271 0.5669 H 1 LIG1 0.0345 17 H 3.1647 0.9424 1.3520 H 1 LIG1 0.0417 18 H 1.5021 -0.7632 3.0479 H 1 LIG1 0.0332 19 H -0.0360 -0.0069 2.7274 H 1 LIG1 0.0332 20 H -0.6312 0.7810 0.4293 H 1 LIG1 0.0700 21 H -0.1088 -0.5498 -0.6183 H 1 LIG1 0.0700 22 H 0.5866 2.4572 2.0736 H 1 LIG1 0.0271 23 H 1.6312 1.6717 3.2260 H 1 LIG1 0.0271 24 H 2.1294 4.0447 3.2537 H 1 LIG1 0.0230 25 H 3.5215 3.2051 2.5785 H 1 LIG1 0.0230 26 H 2.4140 4.0822 1.5221 H 1 LIG1 0.0230 27 H 0.5339 -2.8250 0.1147 H 1 LIG1 0.0848 28 H -1.6091 -4.5603 3.2338 H 1 LIG1 0.1029 29 H -1.4214 -2.9037 5.0960 H 1 LIG1 0.0456 30 H 0.0227 -1.8790 4.9873 H 1 LIG1 0.0456 31 H -1.5469 -1.2674 4.4200 H 1 LIG1 0.0456 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 11 ar 5 3 14 ar 6 3 15 1 7 4 13 ar 8 4 14 ar 9 5 6 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 12 1 22 9 22 1 23 9 23 1 24 11 13 ar 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE PILOCARPINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6342 1.3250 -0.8439 O.3 1 LIG1 -0.4641 2 O 2.0186 3.1126 -0.5211 O.2 1 LIG1 -0.2505 3 N 0.1475 -3.2358 2.6519 N.ar 1 LIG1 -0.3370 4 N -2.0609 -2.9534 2.3923 N.ar 1 LIG1 -0.2438 5 C 0.7094 0.3287 1.2526 C.3 1 LIG1 0.0116 6 C 1.8681 1.3236 1.1396 C.3 1 LIG1 0.0624 7 C 1.0908 -0.9735 1.9828 C.3 1 LIG1 -0.0041 8 C 0.2894 0.1096 -0.2065 C.3 1 LIG1 0.0964 9 C 2.0125 2.2527 2.3654 C.3 1 LIG1 -0.0426 10 C 1.5313 2.0412 -0.1669 C.2 1 LIG1 0.3106 11 C -0.0424 -1.9312 2.2038 C.ar 1 LIG1 0.0381 12 C 3.3377 3.0273 2.4128 C.3 1 LIG1 -0.0645 13 C -1.4048 -1.7727 2.0567 C.ar 1 LIG1 0.0486 14 C -1.0771 -3.7734 2.7343 C.ar 1 LIG1 0.0959 15 C 1.4041 -3.8863 2.9647 C.3 1 LIG1 0.0130 16 H -0.1099 0.8168 1.7841 H 1 LIG1 0.0345 17 H 2.7982 0.7766 0.9814 H 1 LIG1 0.0417 18 H 1.8847 -1.4747 1.4278 H 1 LIG1 0.0332 19 H 1.5205 -0.7235 2.9531 H 1 LIG1 0.0332 20 H -0.7746 -0.1057 -0.3054 H 1 LIG1 0.0700 21 H 0.8527 -0.7041 -0.6648 H 1 LIG1 0.0700 22 H 1.1798 2.9567 2.4017 H 1 LIG1 0.0271 23 H 1.9360 1.6566 3.2750 H 1 LIG1 0.0271 24 H 3.4076 3.6135 3.3292 H 1 LIG1 0.0230 25 H 4.1901 2.3479 2.3896 H 1 LIG1 0.0230 26 H 3.4374 3.7187 1.5768 H 1 LIG1 0.0230 27 H -1.9623 -0.9050 1.7363 H 1 LIG1 0.0848 28 H -1.2531 -4.7900 3.0547 H 1 LIG1 0.1029 29 H 1.2235 -4.8755 3.3867 H 1 LIG1 0.0456 30 H 1.9989 -3.9917 2.0571 H 1 LIG1 0.0456 31 H 1.9581 -3.2895 3.6896 H 1 LIG1 0.0456 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 11 ar 5 3 14 ar 6 3 15 1 7 4 13 ar 8 4 14 ar 9 5 6 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 12 1 22 9 22 1 23 9 23 1 24 11 13 ar 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE PILOCARPINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1001 1.0329 -0.9962 O.3 1 LIG1 -0.4641 2 O 2.2628 2.9590 -0.6027 O.2 1 LIG1 -0.2505 3 N -1.0030 -2.5176 3.0324 N.ar 1 LIG1 -0.3370 4 N -0.1352 -4.1516 1.7670 N.ar 1 LIG1 -0.2438 5 C 1.1633 0.0462 1.1052 C.3 1 LIG1 0.0116 6 C 1.5508 1.5213 1.2432 C.3 1 LIG1 0.0624 7 C 0.2695 -0.4610 2.2534 C.3 1 LIG1 -0.0041 8 C 0.4835 -0.0125 -0.2688 C.3 1 LIG1 0.0964 9 C 2.8130 1.7554 2.1028 C.3 1 LIG1 -0.0426 10 C 1.6901 1.9411 -0.2195 C.2 1 LIG1 0.3106 11 C -0.0484 -1.9263 2.2089 C.ar 1 LIG1 0.0381 12 C 3.0311 3.2196 2.5113 C.3 1 LIG1 -0.0645 13 C 0.4796 -2.9455 1.4438 C.ar 1 LIG1 0.0486 14 C -1.0008 -3.8193 2.7143 C.ar 1 LIG1 0.0959 15 C -1.8324 -1.8684 4.0277 C.3 1 LIG1 0.0130 16 H 2.0796 -0.5463 1.0690 H 1 LIG1 0.0345 17 H 0.7116 2.0762 1.6638 H 1 LIG1 0.0417 18 H 0.7577 -0.2464 3.2044 H 1 LIG1 0.0332 19 H -0.6594 0.1104 2.2619 H 1 LIG1 0.0332 20 H -0.5855 0.1901 -0.1929 H 1 LIG1 0.0700 21 H 0.6204 -0.9760 -0.7599 H 1 LIG1 0.0700 22 H 2.7408 1.1575 3.0117 H 1 LIG1 0.0271 23 H 3.6968 1.3902 1.5775 H 1 LIG1 0.0271 24 H 3.8972 3.3108 3.1669 H 1 LIG1 0.0230 25 H 3.2071 3.8626 1.6496 H 1 LIG1 0.0230 26 H 2.1669 3.6095 3.0497 H 1 LIG1 0.0230 27 H 1.2504 -2.9055 0.6883 H 1 LIG1 0.0848 28 H -1.6477 -4.5422 3.1897 H 1 LIG1 0.1029 29 H -2.4105 -2.6096 4.5805 H 1 LIG1 0.0456 30 H -1.2049 -1.3167 4.7280 H 1 LIG1 0.0456 31 H -2.5188 -1.1766 3.5389 H 1 LIG1 0.0456 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 11 ar 5 3 14 ar 6 3 15 1 7 4 13 ar 8 4 14 ar 9 5 6 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 12 1 22 9 22 1 23 9 23 1 24 11 13 ar 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE PILOCARPINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.0190 0.7037 -0.7877 O.3 1 LIG1 -0.4641 2 O 1.9946 2.9921 -0.7468 O.2 1 LIG1 -0.2505 3 N -0.4357 -2.7643 3.1790 N.ar 1 LIG1 -0.3370 4 N -1.4265 -3.6807 1.3896 N.ar 1 LIG1 -0.2438 5 C 0.6043 0.2535 0.9825 C.3 1 LIG1 0.0116 6 C 1.1030 1.7016 1.1216 C.3 1 LIG1 0.0624 7 C 0.3830 -0.5287 2.2942 C.3 1 LIG1 -0.0041 8 C 1.6251 -0.3818 0.0312 C.3 1 LIG1 0.0964 9 C 2.0996 1.9434 2.2834 C.3 1 LIG1 -0.0426 10 C 1.7620 1.8951 -0.2433 C.2 1 LIG1 0.3106 11 C -0.3044 -1.8527 2.1346 C.ar 1 LIG1 0.0381 12 C 2.5830 3.3957 2.4141 C.3 1 LIG1 -0.0645 13 C -0.9238 -2.4294 1.0451 C.ar 1 LIG1 0.0486 14 C -1.0994 -3.8099 2.6676 C.ar 1 LIG1 0.0959 15 C 0.0442 -2.6212 4.5390 C.3 1 LIG1 0.0130 16 H -0.3545 0.3111 0.4633 H 1 LIG1 0.0345 17 H 0.2546 2.3793 1.2213 H 1 LIG1 0.0417 18 H 1.3409 -0.6856 2.7910 H 1 LIG1 0.0332 19 H -0.2134 0.0839 2.9711 H 1 LIG1 0.0332 20 H 1.1990 -1.1939 -0.5580 H 1 LIG1 0.0700 21 H 2.4933 -0.7597 0.5722 H 1 LIG1 0.0700 22 H 1.6247 1.6755 3.2271 H 1 LIG1 0.0271 23 H 2.9637 1.2850 2.1829 H 1 LIG1 0.0271 24 H 3.2010 3.5166 3.3040 H 1 LIG1 0.0230 25 H 3.1846 3.7028 1.5588 H 1 LIG1 0.0230 26 H 1.7417 4.0840 2.4994 H 1 LIG1 0.0230 27 H -1.0465 -2.0441 0.0436 H 1 LIG1 0.0848 28 H -1.3508 -4.6871 3.2458 H 1 LIG1 0.1029 29 H -0.2879 -3.4627 5.1480 H 1 LIG1 0.0456 30 H 1.1339 -2.5898 4.5425 H 1 LIG1 0.0456 31 H -0.3428 -1.6983 4.9715 H 1 LIG1 0.0456 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 11 ar 5 3 14 ar 6 3 15 1 7 4 13 ar 8 4 14 ar 9 5 6 1 10 5 7 1 11 5 8 1 12 5 16 1 13 6 9 1 14 6 10 1 15 6 17 1 16 7 11 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 12 1 22 9 22 1 23 9 23 1 24 11 13 ar 25 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE CAPTOPRIL 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1697 1.4525 -0.8309 S.3 1 LIG1 -0.1775 2 O -0.3284 -2.7782 1.3836 O.2 1 LIG1 -0.2753 3 O -1.1271 -4.7402 -1.4101 O.3 1 LIG1 -0.4793 4 O -1.2139 -5.9237 0.5121 O.2 1 LIG1 -0.2489 5 N -2.3453 -2.5932 0.3739 N.am 1 LIG1 -0.2878 6 C -2.6980 -4.0301 0.3925 C.3 1 LIG1 0.1228 7 C -3.9861 -4.1510 -0.4351 C.3 1 LIG1 -0.0225 8 C -4.6399 -2.7915 -0.3115 C.3 1 LIG1 -0.0349 9 C -3.4742 -1.8177 -0.1516 C.3 1 LIG1 0.0156 10 C -1.1793 -2.0706 0.8428 C.2 1 LIG1 0.2198 11 C -0.8693 -0.5575 0.7518 C.3 1 LIG1 0.0417 12 C -1.6190 -4.9786 -0.1602 C.2 1 LIG1 0.3255 13 C -0.9593 0.0408 -0.6700 C.3 1 LIG1 0.0015 14 C -1.5900 0.2671 1.8361 C.3 1 LIG1 -0.0533 15 H -2.9068 -4.2997 1.4289 H 1 LIG1 0.0616 16 H -3.7691 -4.3403 -1.4880 H 1 LIG1 0.0289 17 H -4.6329 -4.9553 -0.0832 H 1 LIG1 0.0289 18 H -5.2838 -2.5487 -1.1573 H 1 LIG1 0.0281 19 H -5.2545 -2.7704 0.5895 H 1 LIG1 0.0281 20 H -3.7580 -0.9855 0.4898 H 1 LIG1 0.0465 21 H -3.2127 -1.4295 -1.1353 H 1 LIG1 0.0465 22 H 0.1881 -0.5110 1.0200 H 1 LIG1 0.0399 23 H -0.6983 -0.6978 -1.4291 H 1 LIG1 0.0381 24 H -1.9645 0.3994 -0.8878 H 1 LIG1 0.0381 25 H -1.0367 1.1812 2.0528 H 1 LIG1 0.0237 26 H -2.5904 0.5685 1.5298 H 1 LIG1 0.0237 27 H -1.6777 -0.2845 2.7731 H 1 LIG1 0.0237 28 H -0.4674 -5.3701 -1.6560 H 1 LIG1 0.2951 29 H -0.1321 1.7312 -2.1023 H 1 LIG1 0.1017 @BOND 1 1 13 1 2 1 29 1 3 2 10 2 4 3 12 1 5 3 28 1 6 4 12 2 7 5 6 1 8 5 9 1 9 5 10 am 10 6 7 1 11 6 12 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 11 1 22 11 13 1 23 11 14 1 24 11 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 @MOLECULE CAPTOPRIL 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1433 1.9885 -0.1390 S.3 1 LIG1 -0.1775 2 O -0.1417 -2.6226 -0.9150 O.2 1 LIG1 -0.2753 3 O -1.4724 -5.2926 0.9355 O.3 1 LIG1 -0.4793 4 O -1.3040 -5.7765 -1.2645 O.2 1 LIG1 -0.2489 5 N -2.2825 -2.5748 -0.1812 N.am 1 LIG1 -0.2878 6 C -2.6975 -3.8880 -0.7222 C.3 1 LIG1 0.1228 7 C -4.1050 -4.1403 -0.1619 C.3 1 LIG1 -0.0225 8 C -4.6642 -2.7555 0.0844 C.3 1 LIG1 -0.0349 9 C -3.4420 -1.9007 0.4138 C.3 1 LIG1 0.0156 10 C -1.0324 -2.0470 -0.2886 C.2 1 LIG1 0.2198 11 C -0.6677 -0.6807 0.3384 C.3 1 LIG1 0.0417 12 C -1.7674 -5.0648 -0.3767 C.2 1 LIG1 0.3255 13 C -1.1233 0.5121 -0.5302 C.3 1 LIG1 0.0015 14 C -0.9953 -0.5463 1.8395 C.3 1 LIG1 -0.0533 15 H -2.7522 -3.7892 -1.8074 H 1 LIG1 0.0616 16 H -4.7261 -4.7226 -0.8434 H 1 LIG1 0.0289 17 H -4.0675 -4.6764 0.7881 H 1 LIG1 0.0289 18 H -5.1260 -2.3874 -0.8328 H 1 LIG1 0.0281 19 H -5.4218 -2.7340 0.8684 H 1 LIG1 0.0281 20 H -3.3218 -1.8727 1.4964 H 1 LIG1 0.0465 21 H -3.5791 -0.8837 0.0518 H 1 LIG1 0.0465 22 H 0.4234 -0.6766 0.2978 H 1 LIG1 0.0399 23 H -1.0030 0.2936 -1.5922 H 1 LIG1 0.0381 24 H -2.1727 0.7519 -0.3676 H 1 LIG1 0.0381 25 H -0.2781 0.1114 2.3314 H 1 LIG1 0.0237 26 H -1.9813 -0.1124 2.0036 H 1 LIG1 0.0237 27 H -0.9533 -1.5073 2.3540 H 1 LIG1 0.0237 28 H -0.8913 -6.0293 1.0443 H 1 LIG1 0.2951 29 H 1.0417 1.4610 -0.4593 H 1 LIG1 0.1017 @BOND 1 1 13 1 2 1 29 1 3 2 10 2 4 3 12 1 5 3 28 1 6 4 12 2 7 5 6 1 8 5 9 1 9 5 10 am 10 6 7 1 11 6 12 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 11 1 22 11 13 1 23 11 14 1 24 11 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 @MOLECULE CAPTOPRIL 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0472 1.8403 0.5956 S.3 1 LIG1 -0.1775 2 O -0.0267 -2.7012 -0.5152 O.2 1 LIG1 -0.2753 3 O -2.3862 -4.6311 -2.2566 O.3 1 LIG1 -0.4793 4 O -1.1611 -5.8699 -0.8189 O.2 1 LIG1 -0.2489 5 N -2.2219 -2.6246 0.0317 N.am 1 LIG1 -0.2878 6 C -2.4321 -4.0820 0.1762 C.3 1 LIG1 0.1228 7 C -3.9446 -4.2648 0.3702 C.3 1 LIG1 -0.0225 8 C -4.4048 -2.9581 0.9799 C.3 1 LIG1 -0.0349 9 C -3.4457 -1.9119 0.4154 C.3 1 LIG1 0.0156 10 C -1.0480 -2.0381 -0.3302 C.2 1 LIG1 0.2198 11 C -0.9194 -0.5054 -0.4956 C.3 1 LIG1 0.0417 12 C -1.9390 -4.9374 -1.0048 C.2 1 LIG1 0.3255 13 C -0.7378 0.2246 0.8531 C.3 1 LIG1 0.0015 14 C -1.9565 0.1356 -1.4402 C.3 1 LIG1 -0.0533 15 H -1.9103 -4.3970 1.0811 H 1 LIG1 0.0616 16 H -4.4564 -4.4052 -0.5836 H 1 LIG1 0.0289 17 H -4.1827 -5.1225 1.0002 H 1 LIG1 0.0289 18 H -5.4509 -2.7334 0.7691 H 1 LIG1 0.0281 19 H -4.2885 -3.0078 2.0634 H 1 LIG1 0.0281 20 H -3.2717 -1.1220 1.1434 H 1 LIG1 0.0465 21 H -3.8973 -1.4737 -0.4740 H 1 LIG1 0.0465 22 H 0.0309 -0.3953 -1.0219 H 1 LIG1 0.0399 23 H -1.6902 0.3892 1.3540 H 1 LIG1 0.0381 24 H -0.1116 -0.3552 1.5326 H 1 LIG1 0.0381 25 H -1.5312 1.0035 -1.9447 H 1 LIG1 0.0237 26 H -2.2842 -0.5570 -2.2166 H 1 LIG1 0.0237 27 H -2.8357 0.4869 -0.9009 H 1 LIG1 0.0237 28 H -2.0232 -5.2063 -2.9121 H 1 LIG1 0.2951 29 H 1.1666 1.3671 0.0404 H 1 LIG1 0.1017 @BOND 1 1 13 1 2 1 29 1 3 2 10 2 4 3 12 1 5 3 28 1 6 4 12 2 7 5 6 1 8 5 9 1 9 5 10 am 10 6 7 1 11 6 12 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 11 1 22 11 13 1 23 11 14 1 24 11 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 @MOLECULE CAPTOPRIL 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4637 1.1799 1.0807 S.3 1 LIG1 -0.1775 2 O -1.1138 -2.0674 -2.0831 O.2 1 LIG1 -0.2753 3 O -0.8160 -4.9330 -0.0862 O.3 1 LIG1 -0.4793 4 O -1.7368 -5.3912 -2.0973 O.2 1 LIG1 -0.2489 5 N -2.5370 -2.4349 -0.3622 N.am 1 LIG1 -0.2878 6 C -2.9426 -3.8063 -0.7420 C.3 1 LIG1 0.1228 7 C -3.7890 -4.3270 0.4289 C.3 1 LIG1 -0.0225 8 C -4.3639 -3.0774 1.0605 C.3 1 LIG1 -0.0349 9 C -3.3133 -1.9988 0.8036 C.3 1 LIG1 0.0156 10 C -1.6348 -1.6730 -1.0390 C.2 1 LIG1 0.2198 11 C -1.2350 -0.2593 -0.5539 C.3 1 LIG1 0.0417 12 C -1.7841 -4.7768 -1.0345 C.2 1 LIG1 0.3255 13 C -0.7063 -0.1950 0.8966 C.3 1 LIG1 0.0015 14 C -2.2896 0.8114 -0.8951 C.3 1 LIG1 -0.0533 15 H -3.5675 -3.7250 -1.6327 H 1 LIG1 0.0616 16 H -4.5646 -5.0219 0.1051 H 1 LIG1 0.0289 17 H -3.1742 -4.8420 1.1693 H 1 LIG1 0.0289 18 H -5.2889 -2.8101 0.5478 H 1 LIG1 0.0281 19 H -4.5958 -3.2016 2.1187 H 1 LIG1 0.0281 20 H -2.6555 -1.9457 1.6703 H 1 LIG1 0.0465 21 H -3.7885 -1.0298 0.6640 H 1 LIG1 0.0465 22 H -0.3779 -0.0205 -1.1868 H 1 LIG1 0.0399 23 H -1.5151 -0.0330 1.6079 H 1 LIG1 0.0381 24 H -0.1989 -1.1194 1.1761 H 1 LIG1 0.0381 25 H -3.0592 0.8925 -0.1292 H 1 LIG1 0.0237 26 H -1.8242 1.7937 -0.9808 H 1 LIG1 0.0237 27 H -2.7827 0.6060 -1.8462 H 1 LIG1 0.0237 28 H -0.1480 -5.5420 -0.3603 H 1 LIG1 0.2951 29 H 1.3401 0.7436 0.1714 H 1 LIG1 0.1017 @BOND 1 1 13 1 2 1 29 1 3 2 10 2 4 3 12 1 5 3 28 1 6 4 12 2 7 5 6 1 8 5 9 1 9 5 10 am 10 6 7 1 11 6 12 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 11 1 22 11 13 1 23 11 14 1 24 11 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 @MOLECULE KETOCONAZOLE 64 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.1639 -2.0447 -1.2983 Cl 1 LIG1 -0.0830 2 CL -3.1659 -1.2046 -4.3709 Cl 1 LIG1 -0.0835 3 O 0.0713 1.9327 0.5117 O.3 1 LIG1 -0.3343 4 O 1.5554 0.2485 0.2969 O.3 1 LIG1 -0.3406 5 O 1.7295 4.0011 1.6101 O.3 1 LIG1 -0.4893 6 O 4.0213 13.6750 4.8800 O.2 1 LIG1 -0.2759 7 N 2.8578 8.9550 4.0737 N.pl3 1 LIG1 -0.3269 8 N 3.4437 11.5066 5.2455 N.am 1 LIG1 -0.2987 9 N -0.1718 -1.4866 1.8439 N.ar 1 LIG1 -0.3313 10 N -0.6472 -3.6749 1.7355 N.ar 1 LIG1 -0.2441 11 C 0.2006 0.5490 0.4201 C.3 1 LIG1 0.2169 12 C 1.1779 2.4649 -0.1784 C.3 1 LIG1 0.1195 13 C 2.2651 1.4659 0.1965 C.3 1 LIG1 0.0808 14 C -0.3388 -0.0491 1.7361 C.3 1 LIG1 0.0828 15 C -0.5815 0.0687 -0.8205 C.ar 1 LIG1 0.0313 16 C 1.4421 3.9235 0.2195 C.3 1 LIG1 0.1179 17 C 3.5609 9.9762 3.2984 C.3 1 LIG1 0.0280 18 C 2.8697 9.0588 5.5314 C.3 1 LIG1 0.0280 19 C 4.3234 10.9643 4.1984 C.3 1 LIG1 0.0304 20 C 2.6640 10.5125 6.0061 C.3 1 LIG1 0.0304 21 C 2.5745 7.7204 3.4486 C.ar 1 LIG1 0.0300 22 C -0.2249 -1.0618 -1.6138 C.ar 1 LIG1 0.0507 23 C -1.7767 0.7570 -1.1454 C.ar 1 LIG1 -0.0507 24 C 1.9969 5.2384 2.1547 C.ar 1 LIG1 0.1207 25 C 3.3667 12.8352 5.4982 C.2 1 LIG1 0.2126 26 C 2.5632 6.5049 4.1743 C.ar 1 LIG1 -0.0372 27 C 2.2915 7.6701 2.0630 C.ar 1 LIG1 -0.0372 28 C 0.9485 -2.1705 2.2978 C.ar 1 LIG1 0.0242 29 C -1.0697 -2.4331 1.5373 C.ar 1 LIG1 0.0961 30 C 2.2788 5.2841 3.5331 C.ar 1 LIG1 -0.0182 31 C 2.0058 6.4493 1.4218 C.ar 1 LIG1 -0.0182 32 C -1.0273 -1.4399 -2.7096 C.ar 1 LIG1 -0.0246 33 C -2.5725 0.3730 -2.2397 C.ar 1 LIG1 -0.0429 34 C -2.1949 -0.7259 -3.0276 C.ar 1 LIG1 0.0424 35 C 0.6474 -3.5116 2.2230 C.ar 1 LIG1 0.0454 36 C 2.4263 13.3261 6.6029 C.3 1 LIG1 0.0124 37 H 0.9795 2.4070 -1.2503 H 1 LIG1 0.0654 38 H 2.7006 1.6891 1.1709 H 1 LIG1 0.0588 39 H 3.0677 1.4127 -0.5392 H 1 LIG1 0.0588 40 H 0.1854 0.4191 2.5704 H 1 LIG1 0.0549 41 H -1.3960 0.1999 1.8377 H 1 LIG1 0.0549 42 H 2.2855 4.3057 -0.3575 H 1 LIG1 0.0723 43 H 0.5662 4.5280 -0.0209 H 1 LIG1 0.0723 44 H 4.2606 9.5078 2.6048 H 1 LIG1 0.0479 45 H 2.8296 10.5203 2.6996 H 1 LIG1 0.0479 46 H 2.0867 8.4381 5.9678 H 1 LIG1 0.0479 47 H 3.8240 8.6784 5.8980 H 1 LIG1 0.0479 48 H 4.7622 11.7391 3.5685 H 1 LIG1 0.0480 49 H 5.1625 10.4607 4.6806 H 1 LIG1 0.0480 50 H 2.9006 10.5784 7.0687 H 1 LIG1 0.0480 51 H 1.6051 10.7531 5.9000 H 1 LIG1 0.0480 52 H -2.0996 1.5980 -0.5495 H 1 LIG1 0.0623 53 H 2.7848 6.4805 5.2303 H 1 LIG1 0.0637 54 H 2.2782 8.5731 1.4711 H 1 LIG1 0.0637 55 H 1.8442 -1.6602 2.6202 H 1 LIG1 0.0825 56 H -2.0537 -2.2066 1.1532 H 1 LIG1 0.1029 57 H 2.2794 4.3695 4.1077 H 1 LIG1 0.0655 58 H 1.7943 6.4710 0.3637 H 1 LIG1 0.0655 59 H -0.7466 -2.2941 -3.3082 H 1 LIG1 0.0647 60 H -3.4747 0.9207 -2.4697 H 1 LIG1 0.0632 61 H 1.2577 -4.3646 2.4807 H 1 LIG1 0.0845 62 H 2.4782 14.4115 6.6941 H 1 LIG1 0.0323 63 H 1.3924 13.0619 6.3802 H 1 LIG1 0.0323 64 H 2.7011 12.8994 7.5676 H 1 LIG1 0.0323 @BOND 1 1 22 1 2 2 34 1 3 3 11 1 4 3 12 1 5 4 11 1 6 4 13 1 7 5 16 1 8 5 24 1 9 6 25 2 10 7 17 1 11 7 18 1 12 7 21 1 13 8 19 1 14 8 20 1 15 8 25 am 16 9 14 1 17 9 28 ar 18 9 29 ar 19 10 29 ar 20 10 35 ar 21 11 14 1 22 11 15 1 23 12 13 1 24 12 16 1 25 12 37 1 26 13 38 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 22 ar 31 15 23 ar 32 16 42 1 33 16 43 1 34 17 19 1 35 17 44 1 36 17 45 1 37 18 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 20 50 1 43 20 51 1 44 21 26 ar 45 21 27 ar 46 22 32 ar 47 23 33 ar 48 23 52 1 49 24 30 ar 50 24 31 ar 51 25 36 1 52 26 30 ar 53 26 53 1 54 27 31 ar 55 27 54 1 56 28 35 ar 57 28 55 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 34 ar 62 32 59 1 63 33 34 ar 64 33 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @MOLECULE KETOCONAZOLE 64 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2436 0.2075 0.6892 Cl 1 LIG1 -0.0830 2 CL -0.8102 4.5888 -2.0804 Cl 1 LIG1 -0.0835 3 O 2.0454 0.2458 2.0476 O.3 1 LIG1 -0.3343 4 O -0.0204 -0.5884 2.2685 O.3 1 LIG1 -0.3406 5 O 1.3436 2.9110 2.9464 O.3 1 LIG1 -0.4893 6 O 3.6832 12.9034 4.9837 O.2 1 LIG1 -0.2759 7 N 2.2937 8.4577 3.3763 N.pl3 1 LIG1 -0.3269 8 N 2.8158 11.2625 3.6706 N.am 1 LIG1 -0.2987 9 N 0.2508 -2.0002 -0.2459 N.ar 1 LIG1 -0.3313 10 N -1.5168 -3.3150 -0.6616 N.ar 1 LIG1 -0.2441 11 C 0.9237 -0.1726 1.3384 C.3 1 LIG1 0.2169 12 C 1.6281 0.5485 3.3669 C.3 1 LIG1 0.1195 13 C 0.1231 0.2746 3.3744 C.3 1 LIG1 0.0808 14 C 1.3471 -1.3761 0.4714 C.3 1 LIG1 0.0828 15 C 0.4096 1.0129 0.4922 C.ar 1 LIG1 0.0313 16 C 2.0392 1.9758 3.7608 C.3 1 LIG1 0.1179 17 C 2.5870 9.0165 4.6954 C.3 1 LIG1 0.0280 18 C 1.8230 9.3611 2.3283 C.3 1 LIG1 0.0280 19 C 2.2233 10.5088 4.7866 C.3 1 LIG1 0.0304 20 C 2.5996 10.6944 2.3271 C.3 1 LIG1 0.0304 21 C 2.0614 7.0679 3.2774 C.ar 1 LIG1 0.0300 22 C -0.9594 1.2426 0.1668 C.ar 1 LIG1 0.0507 23 C 1.3777 1.8944 -0.0493 C.ar 1 LIG1 -0.0507 24 C 1.6157 4.2519 3.1005 C.ar 1 LIG1 0.1207 25 C 3.5061 12.4110 3.8692 C.2 1 LIG1 0.2126 26 C 1.1521 6.5316 2.3340 C.ar 1 LIG1 -0.0372 27 C 2.7416 6.1679 4.1319 C.ar 1 LIG1 -0.0372 28 C -0.1176 -1.7829 -1.5675 C.ar 1 LIG1 0.0242 29 C -0.6111 -2.9140 0.2212 C.ar 1 LIG1 0.0961 30 C 0.9341 5.1435 2.2511 C.ar 1 LIG1 -0.0182 31 C 2.5252 4.7789 4.0477 C.ar 1 LIG1 -0.0182 32 C -1.3229 2.3510 -0.6248 C.ar 1 LIG1 -0.0246 33 C 1.0080 2.9974 -0.8392 C.ar 1 LIG1 -0.0429 34 C -0.3470 3.2317 -1.1215 C.ar 1 LIG1 0.0424 35 C -1.2051 -2.5911 -1.8101 C.ar 1 LIG1 0.0454 36 C 4.0962 13.1397 2.6583 C.3 1 LIG1 0.0124 37 H 2.1247 -0.1679 4.0222 H 1 LIG1 0.0654 38 H -0.4652 1.1775 3.2062 H 1 LIG1 0.0588 39 H -0.2202 -0.1896 4.2988 H 1 LIG1 0.0588 40 H 2.1076 -1.0559 -0.2419 H 1 LIG1 0.0549 41 H 1.8048 -2.1264 1.1176 H 1 LIG1 0.0549 42 H 1.7967 2.1481 4.8104 H 1 LIG1 0.0723 43 H 3.1176 2.0882 3.6392 H 1 LIG1 0.0723 44 H 2.0460 8.4666 5.4667 H 1 LIG1 0.0479 45 H 3.6514 8.8892 4.8960 H 1 LIG1 0.0479 46 H 1.9273 8.8988 1.3464 H 1 LIG1 0.0479 47 H 0.7600 9.5489 2.4846 H 1 LIG1 0.0479 48 H 2.5332 10.8821 5.7635 H 1 LIG1 0.0480 49 H 1.1402 10.6333 4.7492 H 1 LIG1 0.0480 50 H 2.0776 11.4115 1.6924 H 1 LIG1 0.0480 51 H 3.5737 10.5145 1.8699 H 1 LIG1 0.0480 52 H 2.4277 1.7366 0.1486 H 1 LIG1 0.0623 53 H 0.5946 7.1705 1.6663 H 1 LIG1 0.0637 54 H 3.4514 6.5307 4.8603 H 1 LIG1 0.0637 55 H 0.4061 -1.0871 -2.2064 H 1 LIG1 0.0825 56 H -0.5766 -3.2898 1.2334 H 1 LIG1 0.1029 57 H 0.2324 4.7581 1.5259 H 1 LIG1 0.0655 58 H 3.0719 4.1381 4.7224 H 1 LIG1 0.0655 59 H -2.3635 2.5239 -0.8572 H 1 LIG1 0.0647 60 H 1.7659 3.6631 -1.2254 H 1 LIG1 0.0632 61 H -1.7819 -2.7075 -2.7159 H 1 LIG1 0.0845 62 H 4.6132 14.0467 2.9732 H 1 LIG1 0.0323 63 H 4.8190 12.5102 2.1391 H 1 LIG1 0.0323 64 H 3.3131 13.4313 1.9584 H 1 LIG1 0.0323 @BOND 1 1 22 1 2 2 34 1 3 3 11 1 4 3 12 1 5 4 11 1 6 4 13 1 7 5 16 1 8 5 24 1 9 6 25 2 10 7 17 1 11 7 18 1 12 7 21 1 13 8 19 1 14 8 20 1 15 8 25 am 16 9 14 1 17 9 28 ar 18 9 29 ar 19 10 29 ar 20 10 35 ar 21 11 14 1 22 11 15 1 23 12 13 1 24 12 16 1 25 12 37 1 26 13 38 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 22 ar 31 15 23 ar 32 16 42 1 33 16 43 1 34 17 19 1 35 17 44 1 36 17 45 1 37 18 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 20 50 1 43 20 51 1 44 21 26 ar 45 21 27 ar 46 22 32 ar 47 23 33 ar 48 23 52 1 49 24 30 ar 50 24 31 ar 51 25 36 1 52 26 30 ar 53 26 53 1 54 27 31 ar 55 27 54 1 56 28 35 ar 57 28 55 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 34 ar 62 32 59 1 63 33 34 ar 64 33 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @MOLECULE KETOCONAZOLE 64 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.4075 -1.9166 -0.7737 Cl 1 LIG1 -0.0830 2 CL 0.5074 1.8784 -4.4748 Cl 1 LIG1 -0.0835 3 O -0.0662 1.2142 2.1113 O.3 1 LIG1 -0.3343 4 O 0.9386 -0.7625 1.7786 O.3 1 LIG1 -0.3406 5 O 1.1001 3.5334 3.5376 O.3 1 LIG1 -0.4893 6 O 5.2096 13.1580 3.5553 O.2 1 LIG1 -0.2759 7 N 2.6577 8.9529 3.8410 N.pl3 1 LIG1 -0.3269 8 N 3.5272 11.6834 3.9605 N.am 1 LIG1 -0.2987 9 N -1.5789 -1.9187 0.9135 N.ar 1 LIG1 -0.3313 10 N -2.1358 -3.4434 -0.6330 N.ar 1 LIG1 -0.2441 11 C -0.0858 0.0609 1.3316 C.3 1 LIG1 0.2169 12 C 1.1500 1.2362 2.8370 C.3 1 LIG1 0.1195 13 C 1.9599 0.1102 2.2009 C.3 1 LIG1 0.0808 14 C -1.4433 -0.6326 1.5717 C.3 1 LIG1 0.0828 15 C 0.1261 0.4687 -0.1424 C.ar 1 LIG1 0.0313 16 C 1.8162 2.6128 2.7259 C.3 1 LIG1 0.1179 17 C 4.0818 9.2752 3.7612 C.3 1 LIG1 0.0280 18 C 1.7541 9.9398 4.4286 C.3 1 LIG1 0.0280 19 C 4.4125 10.6131 4.4455 C.3 1 LIG1 0.0304 20 C 2.0856 11.3727 3.9618 C.3 1 LIG1 0.0304 21 C 2.2756 7.5955 3.7589 C.ar 1 LIG1 0.0300 22 C 0.7604 -0.3504 -1.1227 C.ar 1 LIG1 0.0507 23 C -0.4092 1.7119 -0.5614 C.ar 1 LIG1 -0.0507 24 C 1.5279 4.8432 3.5715 C.ar 1 LIG1 0.1207 25 C 4.0100 12.8806 3.5498 C.2 1 LIG1 0.2126 26 C 1.1571 7.0937 4.4670 C.ar 1 LIG1 -0.0372 27 C 3.0130 6.6936 2.9557 C.ar 1 LIG1 -0.0372 28 C -1.1587 -3.1543 1.3887 C.ar 1 LIG1 0.0242 29 C -2.1486 -2.1664 -0.2741 C.ar 1 LIG1 0.0961 30 C 0.7925 5.7371 4.3727 C.ar 1 LIG1 -0.0182 31 C 2.6477 5.3370 2.8601 C.ar 1 LIG1 -0.0182 32 C 0.8763 0.0983 -2.4540 C.ar 1 LIG1 -0.0246 33 C -0.2900 2.1526 -1.8917 C.ar 1 LIG1 -0.0429 34 C 0.3580 1.3459 -2.8406 C.ar 1 LIG1 0.0424 35 C -1.5012 -4.0812 0.4304 C.ar 1 LIG1 0.0454 36 C 3.0270 13.9460 3.0556 C.3 1 LIG1 0.0124 37 H 0.9377 0.9857 3.8773 H 1 LIG1 0.0654 38 H 2.6469 -0.3691 2.8984 H 1 LIG1 0.0588 39 H 2.5290 0.4585 1.3370 H 1 LIG1 0.0588 40 H -1.5702 -0.7839 2.6445 H 1 LIG1 0.0549 41 H -2.2466 0.0275 1.2415 H 1 LIG1 0.0549 42 H 2.8460 2.5452 3.0804 H 1 LIG1 0.0723 43 H 1.8343 2.9364 1.6837 H 1 LIG1 0.0723 44 H 4.6742 8.4813 4.2182 H 1 LIG1 0.0479 45 H 4.3667 9.3249 2.7097 H 1 LIG1 0.0479 46 H 0.7195 9.7202 4.1637 H 1 LIG1 0.0479 47 H 1.8291 9.8748 5.5148 H 1 LIG1 0.0479 48 H 5.4694 10.8314 4.2874 H 1 LIG1 0.0480 49 H 4.2843 10.5233 5.5251 H 1 LIG1 0.0480 50 H 1.5453 12.0859 4.5856 H 1 LIG1 0.0480 51 H 1.7086 11.4895 2.9447 H 1 LIG1 0.0480 52 H -0.9243 2.3489 0.1426 H 1 LIG1 0.0623 53 H 0.5657 7.7319 5.1056 H 1 LIG1 0.0637 54 H 3.8674 7.0333 2.3895 H 1 LIG1 0.0637 55 H -0.6586 -3.2667 2.3395 H 1 LIG1 0.0825 56 H -2.5768 -1.3913 -0.8929 H 1 LIG1 0.1029 57 H -0.0631 5.3775 4.9253 H 1 LIG1 0.0655 58 H 3.2452 4.6954 2.2309 H 1 LIG1 0.0655 59 H 1.3633 -0.5264 -3.1884 H 1 LIG1 0.0647 60 H -0.7006 3.1085 -2.1825 H 1 LIG1 0.0632 61 H -1.3418 -5.1494 0.4247 H 1 LIG1 0.0845 62 H 3.5597 14.8534 2.7690 H 1 LIG1 0.0323 63 H 2.4785 13.5944 2.1817 H 1 LIG1 0.0323 64 H 2.3153 14.2130 3.8369 H 1 LIG1 0.0323 @BOND 1 1 22 1 2 2 34 1 3 3 11 1 4 3 12 1 5 4 11 1 6 4 13 1 7 5 16 1 8 5 24 1 9 6 25 2 10 7 17 1 11 7 18 1 12 7 21 1 13 8 19 1 14 8 20 1 15 8 25 am 16 9 14 1 17 9 28 ar 18 9 29 ar 19 10 29 ar 20 10 35 ar 21 11 14 1 22 11 15 1 23 12 13 1 24 12 16 1 25 12 37 1 26 13 38 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 22 ar 31 15 23 ar 32 16 42 1 33 16 43 1 34 17 19 1 35 17 44 1 36 17 45 1 37 18 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 20 50 1 43 20 51 1 44 21 26 ar 45 21 27 ar 46 22 32 ar 47 23 33 ar 48 23 52 1 49 24 30 ar 50 24 31 ar 51 25 36 1 52 26 30 ar 53 26 53 1 54 27 31 ar 55 27 54 1 56 28 35 ar 57 28 55 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 34 ar 62 32 59 1 63 33 34 ar 64 33 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @MOLECULE KETOCONAZOLE 64 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.1660 -1.8169 0.1112 Cl 1 LIG1 -0.0830 2 CL -2.0915 0.4789 -4.7491 Cl 1 LIG1 -0.0835 3 O 0.8059 1.3975 1.1623 O.3 1 LIG1 -0.3343 4 O -0.5626 -0.2547 1.8330 O.3 1 LIG1 -0.3406 5 O 0.5211 4.3011 1.8112 O.3 1 LIG1 -0.4893 6 O 3.7826 12.9380 6.7397 O.2 1 LIG1 -0.2759 7 N 2.4951 9.2085 3.7883 N.pl3 1 LIG1 -0.3269 8 N 3.4760 11.6753 4.8742 N.am 1 LIG1 -0.2987 9 N 1.2173 -2.2242 0.6762 N.ar 1 LIG1 -0.3313 10 N 0.5578 -4.3159 1.1407 N.ar 1 LIG1 -0.2441 11 C 0.3426 0.1237 0.8462 C.3 1 LIG1 0.2169 12 C -0.2468 2.0285 1.8566 C.3 1 LIG1 0.1195 13 C -0.7449 0.8540 2.6892 C.3 1 LIG1 0.0808 14 C 1.5574 -0.8271 0.8710 C.3 1 LIG1 0.0828 15 C -0.3424 0.1817 -0.5353 C.ar 1 LIG1 0.0313 16 C 0.2731 3.2085 2.6853 C.3 1 LIG1 0.1179 17 C 2.0720 9.6463 5.1178 C.3 1 LIG1 0.0280 18 C 3.0219 10.2090 2.8625 C.3 1 LIG1 0.0280 19 C 2.1527 11.1746 5.2776 C.3 1 LIG1 0.0304 20 C 3.9691 11.2025 3.5673 C.3 1 LIG1 0.0304 21 C 2.0012 7.9773 3.3030 C.ar 1 LIG1 0.0300 22 C -1.4367 -0.6433 -0.9303 C.ar 1 LIG1 0.0507 23 C 0.2046 1.0652 -1.4986 C.ar 1 LIG1 -0.0507 24 C 1.0024 5.4738 2.3522 C.ar 1 LIG1 0.1207 25 C 4.1875 12.5253 5.6528 C.2 1 LIG1 0.2126 26 C 1.7431 7.7704 1.9265 C.ar 1 LIG1 -0.0372 27 C 1.7493 6.9078 4.1947 C.ar 1 LIG1 -0.0372 28 C 1.2778 -2.9441 -0.5102 C.ar 1 LIG1 0.0242 29 C 0.7914 -3.0942 1.6024 C.ar 1 LIG1 0.0961 30 C 1.2505 6.5359 1.4622 C.ar 1 LIG1 -0.0182 31 C 1.2578 5.6726 3.7303 C.ar 1 LIG1 -0.0182 32 C -1.9704 -0.5373 -2.2308 C.ar 1 LIG1 -0.0246 33 C -0.3329 1.1647 -2.7945 C.ar 1 LIG1 -0.0429 34 C -1.4267 0.3645 -3.1612 C.ar 1 LIG1 0.0424 35 C 0.8670 -4.2242 -0.2143 C.ar 1 LIG1 0.0454 36 C 5.5594 13.0024 5.1672 C.3 1 LIG1 0.0124 37 H -1.0225 2.3503 1.1590 H 1 LIG1 0.0654 38 H -1.7832 0.9625 3.0030 H 1 LIG1 0.0588 39 H -0.1258 0.7119 3.5761 H 1 LIG1 0.0588 40 H 2.2702 -0.5199 0.1047 H 1 LIG1 0.0549 41 H 2.0567 -0.7279 1.8358 H 1 LIG1 0.0549 42 H -0.4844 3.4963 3.4161 H 1 LIG1 0.0723 43 H 1.1768 2.9209 3.2252 H 1 LIG1 0.0723 44 H 1.0511 9.3173 5.3160 H 1 LIG1 0.0479 45 H 2.7137 9.1693 5.8595 H 1 LIG1 0.0479 46 H 3.5661 9.7307 2.0477 H 1 LIG1 0.0479 47 H 2.1826 10.7455 2.4179 H 1 LIG1 0.0479 48 H 1.8976 11.4294 6.3070 H 1 LIG1 0.0480 49 H 1.3978 11.6566 4.6548 H 1 LIG1 0.0480 50 H 4.1570 12.0484 2.9050 H 1 LIG1 0.0480 51 H 4.9255 10.7009 3.7226 H 1 LIG1 0.0480 52 H 1.0540 1.6841 -1.2490 H 1 LIG1 0.0623 53 H 1.9035 8.5542 1.2022 H 1 LIG1 0.0637 54 H 1.9411 7.0161 5.2518 H 1 LIG1 0.0637 55 H 1.5939 -2.4977 -1.4415 H 1 LIG1 0.0825 56 H 0.6445 -2.8237 2.6379 H 1 LIG1 0.1029 57 H 1.0583 6.4036 0.4075 H 1 LIG1 0.0655 58 H 1.0863 4.8916 4.4552 H 1 LIG1 0.0655 59 H -2.8031 -1.1620 -2.5196 H 1 LIG1 0.0647 60 H 0.0986 1.8528 -3.5066 H 1 LIG1 0.0632 61 H 0.7722 -5.0797 -0.8667 H 1 LIG1 0.0845 62 H 6.0049 13.6845 5.8921 H 1 LIG1 0.0323 63 H 6.2419 12.1619 5.0411 H 1 LIG1 0.0323 64 H 5.4747 13.5353 4.2201 H 1 LIG1 0.0323 @BOND 1 1 22 1 2 2 34 1 3 3 11 1 4 3 12 1 5 4 11 1 6 4 13 1 7 5 16 1 8 5 24 1 9 6 25 2 10 7 17 1 11 7 18 1 12 7 21 1 13 8 19 1 14 8 20 1 15 8 25 am 16 9 14 1 17 9 28 ar 18 9 29 ar 19 10 29 ar 20 10 35 ar 21 11 14 1 22 11 15 1 23 12 13 1 24 12 16 1 25 12 37 1 26 13 38 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 22 ar 31 15 23 ar 32 16 42 1 33 16 43 1 34 17 19 1 35 17 44 1 36 17 45 1 37 18 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 20 50 1 43 20 51 1 44 21 26 ar 45 21 27 ar 46 22 32 ar 47 23 33 ar 48 23 52 1 49 24 30 ar 50 24 31 ar 51 25 36 1 52 26 30 ar 53 26 53 1 54 27 31 ar 55 27 54 1 56 28 35 ar 57 28 55 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 34 ar 62 32 59 1 63 33 34 ar 64 33 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @MOLECULE RITODRINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2600 1.8184 0.2516 C.3 1 LIG1 0.0952 2 C 0.0318 0.3506 -0.0539 C.ar 1 LIG1 -0.0175 3 C -0.3726 -0.6490 0.8577 C.ar 1 LIG1 -0.0526 4 C 0.6973 -0.0284 -1.2419 C.ar 1 LIG1 -0.0526 5 C 0.8609 2.5507 1.0328 C.3 1 LIG1 0.0349 6 N 2.1475 2.4369 0.3276 N.3 1 LIG1 -0.3105 7 C 0.5547 -2.3765 -0.5944 C.ar 1 LIG1 0.1169 8 C 6.5958 6.8078 2.2960 C.ar 1 LIG1 0.1169 9 C -0.1115 -2.0067 0.5897 C.ar 1 LIG1 -0.0198 10 C 0.9588 -1.3860 -1.5107 C.ar 1 LIG1 -0.0198 11 O -0.5793 2.5752 -0.9009 O.3 1 LIG1 -0.3856 12 C 4.3120 5.4397 1.3581 C.ar 1 LIG1 -0.0459 13 C 5.6178 6.3614 3.2069 C.ar 1 LIG1 -0.0199 14 C 6.4330 6.5698 0.9172 C.ar 1 LIG1 -0.0199 15 C 5.2936 5.8867 0.4488 C.ar 1 LIG1 -0.0551 16 C 4.4783 5.6784 2.7385 C.ar 1 LIG1 -0.0551 17 C 3.2881 3.1762 0.8791 C.3 1 LIG1 0.0002 18 O 7.7008 7.4696 2.7463 O.3 1 LIG1 -0.5068 19 O 0.8067 -3.6925 -0.8514 O.3 1 LIG1 -0.5068 20 C 3.0865 4.7009 0.8560 C.3 1 LIG1 -0.0151 21 C 0.9652 2.0499 2.4864 C.3 1 LIG1 -0.0470 22 H -1.1669 1.8438 0.8575 H 1 LIG1 0.0659 23 H -0.8834 -0.3769 1.7697 H 1 LIG1 0.0622 24 H 1.0142 0.7222 -1.9507 H 1 LIG1 0.0622 25 H 0.5674 3.5991 1.0843 H 1 LIG1 0.0486 26 H 2.0100 2.6938 -0.6452 H 1 LIG1 0.1223 27 H -0.4232 -2.7636 1.2945 H 1 LIG1 0.0654 28 H 1.4703 -1.6614 -2.4213 H 1 LIG1 0.0654 29 H -0.8284 3.4453 -0.6297 H 1 LIG1 0.2103 30 H 5.7368 6.5397 4.2655 H 1 LIG1 0.0654 31 H 7.1817 6.9101 0.2168 H 1 LIG1 0.0654 32 H 5.1769 5.7062 -0.6098 H 1 LIG1 0.0621 33 H 3.7330 5.3368 3.4421 H 1 LIG1 0.0621 34 H 3.5067 2.8429 1.8934 H 1 LIG1 0.0427 35 H 4.1754 2.9330 0.2939 H 1 LIG1 0.0427 36 H 7.7136 7.5766 3.6849 H 1 LIG1 0.2921 37 H 1.2578 -3.8314 -1.6699 H 1 LIG1 0.2921 38 H 2.8557 5.0349 -0.1565 H 1 LIG1 0.0325 39 H 2.2395 4.9904 1.4780 H 1 LIG1 0.0325 40 H 1.6146 2.6864 3.0870 H 1 LIG1 0.0246 41 H -0.0110 2.0506 2.9716 H 1 LIG1 0.0246 42 H 1.3579 1.0338 2.5332 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 22 1 5 2 3 ar 6 2 4 ar 7 3 9 ar 8 3 23 1 9 4 10 ar 10 4 24 1 11 5 6 1 12 5 21 1 13 5 25 1 14 6 17 1 15 6 26 1 16 7 10 ar 17 7 19 1 18 7 9 ar 19 8 14 ar 20 8 18 1 21 8 13 ar 22 9 27 1 23 10 28 1 24 11 29 1 25 12 20 1 26 12 15 ar 27 12 16 ar 28 13 16 ar 29 13 30 1 30 14 15 ar 31 14 31 1 32 15 32 1 33 16 33 1 34 17 20 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @MOLECULE RITODRINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0616 1.8242 -0.1556 C.3 1 LIG1 0.0952 2 C 0.1542 0.3136 -0.2218 C.ar 1 LIG1 -0.0175 3 C -0.4402 -0.5506 0.7260 C.ar 1 LIG1 -0.0526 4 C 0.9550 -0.2359 -1.2467 C.ar 1 LIG1 -0.0526 5 C 0.9849 2.5765 0.7073 C.3 1 LIG1 0.0349 6 N 2.3085 2.5055 0.0664 N.3 1 LIG1 -0.3105 7 C 0.5689 -2.4810 -0.3734 C.ar 1 LIG1 0.1169 8 C 6.5750 6.8404 2.4710 C.ar 1 LIG1 0.1169 9 C -0.2327 -1.9416 0.6508 C.ar 1 LIG1 -0.0198 10 C 1.1630 -1.6268 -1.3227 C.ar 1 LIG1 -0.0198 11 O -1.3592 2.1686 0.2898 O.3 1 LIG1 -0.3856 12 C 4.3655 5.4865 1.3520 C.ar 1 LIG1 -0.0459 13 C 5.5628 6.3305 3.3082 C.ar 1 LIG1 -0.0199 14 C 6.4834 6.6731 1.0753 C.ar 1 LIG1 -0.0199 15 C 5.3811 5.9971 0.5166 C.ar 1 LIG1 -0.0551 16 C 4.4605 5.6546 2.7495 C.ar 1 LIG1 -0.0551 17 C 3.4088 3.2348 0.7071 C.3 1 LIG1 0.0002 18 O 7.6442 7.4955 3.0089 O.3 1 LIG1 -0.5068 19 O 0.7684 -3.8289 -0.4434 O.3 1 LIG1 -0.5068 20 C 3.1798 4.7553 0.7527 C.3 1 LIG1 -0.0151 21 C 1.0343 2.0779 2.1675 C.3 1 LIG1 -0.0470 22 H -0.0008 2.2070 -1.1757 H 1 LIG1 0.0659 23 H -1.0537 -0.1506 1.5200 H 1 LIG1 0.0622 24 H 1.4174 0.4104 -1.9783 H 1 LIG1 0.0622 25 H 0.6673 3.6191 0.7269 H 1 LIG1 0.0486 26 H 2.2248 2.8062 -0.8994 H 1 LIG1 0.1223 27 H -0.6891 -2.5934 1.3813 H 1 LIG1 0.0654 28 H 1.7798 -2.0328 -2.1109 H 1 LIG1 0.0654 29 H -1.9881 1.7974 -0.3100 H 1 LIG1 0.2103 30 H 5.6272 6.4544 4.3793 H 1 LIG1 0.0654 31 H 7.2585 7.0622 0.4313 H 1 LIG1 0.0654 32 H 5.3191 5.8711 -0.5545 H 1 LIG1 0.0621 33 H 3.6887 5.2640 3.3967 H 1 LIG1 0.0621 34 H 3.5876 2.8531 1.7122 H 1 LIG1 0.0427 35 H 4.3265 3.0367 0.1526 H 1 LIG1 0.0427 36 H 7.6096 7.5530 3.9513 H 1 LIG1 0.2921 37 H 1.3226 -4.0860 -1.1641 H 1 LIG1 0.2921 38 H 2.9917 5.1383 -0.2512 H 1 LIG1 0.0325 39 H 2.2982 4.9974 1.3465 H 1 LIG1 0.0325 40 H 1.6247 2.7409 2.7993 H 1 LIG1 0.0246 41 H 0.0366 2.0387 2.6048 H 1 LIG1 0.0246 42 H 1.4664 1.0794 2.2375 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 22 1 5 2 3 ar 6 2 4 ar 7 3 9 ar 8 3 23 1 9 4 10 ar 10 4 24 1 11 5 6 1 12 5 21 1 13 5 25 1 14 6 17 1 15 6 26 1 16 7 10 ar 17 7 19 1 18 7 9 ar 19 8 14 ar 20 8 18 1 21 8 13 ar 22 9 27 1 23 10 28 1 24 11 29 1 25 12 20 1 26 12 15 ar 27 12 16 ar 28 13 16 ar 29 13 30 1 30 14 15 ar 31 14 31 1 32 15 32 1 33 16 33 1 34 17 20 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @MOLECULE RITODRINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2481 1.5012 -0.0487 C.3 1 LIG1 0.0952 2 C 0.1001 0.0033 -0.2877 C.ar 1 LIG1 -0.0175 3 C -0.6376 -0.7903 0.6175 C.ar 1 LIG1 -0.0526 4 C 0.7037 -0.6053 -1.4104 C.ar 1 LIG1 -0.0526 5 C 1.6856 1.9185 0.3650 C.3 1 LIG1 0.0349 6 N 1.6910 3.3310 0.7753 N.3 1 LIG1 -0.3105 7 C -0.1654 -2.7774 -0.7183 C.ar 1 LIG1 0.1169 8 C 6.7703 7.2110 2.0906 C.ar 1 LIG1 0.1169 9 C -0.7695 -2.1761 0.4028 C.ar 1 LIG1 -0.0198 10 C 0.5715 -1.9910 -1.6254 C.ar 1 LIG1 -0.0198 11 O -0.1219 2.2296 -1.2045 O.3 1 LIG1 -0.3856 12 C 4.2506 6.0476 1.5752 C.ar 1 LIG1 -0.0459 13 C 5.9997 6.6984 3.1531 C.ar 1 LIG1 -0.0199 14 C 6.2822 7.1414 0.7710 C.ar 1 LIG1 -0.0199 15 C 5.0250 6.5606 0.5135 C.ar 1 LIG1 -0.0551 16 C 4.7425 6.1176 2.8956 C.ar 1 LIG1 -0.0551 17 C 3.0077 3.9104 1.0409 C.3 1 LIG1 0.0002 18 O 7.9885 7.7741 2.3366 O.3 1 LIG1 -0.5068 19 O -0.2951 -4.1201 -0.9229 O.3 1 LIG1 -0.5068 20 C 2.8986 5.4187 1.2982 C.3 1 LIG1 -0.0151 21 C 2.2709 1.0152 1.4745 C.3 1 LIG1 -0.0470 22 H -0.4461 1.7833 0.7447 H 1 LIG1 0.0659 23 H -1.1030 -0.3407 1.4823 H 1 LIG1 0.0622 24 H 1.2713 -0.0088 -2.1097 H 1 LIG1 0.0622 25 H 2.3263 1.8020 -0.5105 H 1 LIG1 0.0486 26 H 1.2250 3.8880 0.0674 H 1 LIG1 0.1223 27 H -1.3347 -2.7767 1.1004 H 1 LIG1 0.0654 28 H 1.0378 -2.4450 -2.4874 H 1 LIG1 0.0654 29 H -0.1739 3.1450 -0.9803 H 1 LIG1 0.2103 30 H 6.3683 6.7476 4.1673 H 1 LIG1 0.0654 31 H 6.8712 7.5328 -0.0455 H 1 LIG1 0.0654 32 H 4.6583 6.5092 -0.5013 H 1 LIG1 0.0621 33 H 4.1576 5.7246 3.7144 H 1 LIG1 0.0621 34 H 3.4682 3.4376 1.9080 H 1 LIG1 0.0427 35 H 3.6702 3.7355 0.1922 H 1 LIG1 0.0427 36 H 8.2217 7.7710 3.2521 H 1 LIG1 0.2921 37 H 0.1451 -4.4217 -1.7026 H 1 LIG1 0.2921 38 H 2.4451 5.9154 0.4392 H 1 LIG1 0.0325 39 H 2.2385 5.6073 2.1461 H 1 LIG1 0.0325 40 H 1.6879 1.0903 2.3930 H 1 LIG1 0.0246 41 H 2.2880 -0.0335 1.1787 H 1 LIG1 0.0246 42 H 3.3028 1.2714 1.7109 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 22 1 5 2 3 ar 6 2 4 ar 7 3 9 ar 8 3 23 1 9 4 10 ar 10 4 24 1 11 5 6 1 12 5 21 1 13 5 25 1 14 6 17 1 15 6 26 1 16 7 10 ar 17 7 19 1 18 7 9 ar 19 8 14 ar 20 8 18 1 21 8 13 ar 22 9 27 1 23 10 28 1 24 11 29 1 25 12 20 1 26 12 15 ar 27 12 16 ar 28 13 16 ar 29 13 30 1 30 14 15 ar 31 14 31 1 32 15 32 1 33 16 33 1 34 17 20 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @MOLECULE RITODRINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2314 1.4638 -0.0963 C.3 1 LIG1 0.0952 2 C 0.1842 -0.0216 -0.4420 C.ar 1 LIG1 -0.0175 3 C -0.4569 -0.9577 0.4020 C.ar 1 LIG1 -0.0526 4 C 0.8001 -0.4742 -1.6290 C.ar 1 LIG1 -0.0526 5 C 1.5730 1.8807 0.5545 C.3 1 LIG1 0.0349 6 N 1.6736 3.3465 0.5763 N.3 1 LIG1 -0.3105 7 C 0.1346 -2.7667 -1.1253 C.ar 1 LIG1 0.1169 8 C 6.8043 7.0778 2.1035 C.ar 1 LIG1 0.1169 9 C -0.4810 -2.3241 0.0611 C.ar 1 LIG1 -0.0198 10 C 0.7758 -1.8404 -1.9706 C.ar 1 LIG1 -0.0198 11 O -0.8378 1.8698 0.7379 O.3 1 LIG1 -0.3856 12 C 4.3265 5.9960 1.2924 C.ar 1 LIG1 -0.0459 13 C 5.7667 6.9109 3.0421 C.ar 1 LIG1 -0.0199 14 C 6.6039 6.7035 0.7604 C.ar 1 LIG1 -0.0199 15 C 5.3677 6.1633 0.3554 C.ar 1 LIG1 -0.0551 16 C 4.5304 6.3707 2.6371 C.ar 1 LIG1 -0.0551 17 C 2.9651 3.8841 1.0026 C.3 1 LIG1 0.0002 18 O 8.0031 7.6005 2.4925 O.3 1 LIG1 -0.5068 19 O 0.1095 -4.0910 -1.4525 O.3 1 LIG1 -0.5068 20 C 2.9964 5.4109 0.8579 C.3 1 LIG1 -0.0151 21 C 1.7965 1.2577 1.9497 C.3 1 LIG1 -0.0470 22 H 0.1131 2.0073 -1.0352 H 1 LIG1 0.0659 23 H -0.9294 -0.6366 1.3186 H 1 LIG1 0.0622 24 H 1.2960 0.2280 -2.2831 H 1 LIG1 0.0622 25 H 2.3646 1.5056 -0.0958 H 1 LIG1 0.0486 26 H 1.4429 3.7139 -0.3417 H 1 LIG1 0.1223 27 H -0.9723 -3.0318 0.7127 H 1 LIG1 0.0654 28 H 1.2511 -2.1723 -2.8820 H 1 LIG1 0.0654 29 H -0.7000 2.7778 0.9628 H 1 LIG1 0.2103 30 H 5.9137 7.1950 4.0738 H 1 LIG1 0.0654 31 H 7.3980 6.8295 0.0389 H 1 LIG1 0.0654 32 H 5.2222 5.8769 -0.6760 H 1 LIG1 0.0621 33 H 3.7396 6.2435 3.3621 H 1 LIG1 0.0621 34 H 3.1643 3.6221 2.0416 H 1 LIG1 0.0427 35 H 3.7663 3.4477 0.4048 H 1 LIG1 0.0427 36 H 8.0334 7.8181 3.4114 H 1 LIG1 0.2921 37 H 0.5491 -4.2817 -2.2667 H 1 LIG1 0.2921 38 H 2.8044 5.6951 -0.1777 H 1 LIG1 0.0325 39 H 2.1996 5.8600 1.4526 H 1 LIG1 0.0325 40 H 2.8027 1.4469 2.3221 H 1 LIG1 0.0246 41 H 1.0906 1.6501 2.6823 H 1 LIG1 0.0246 42 H 1.6778 0.1750 1.9245 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 5 1 3 1 11 1 4 1 22 1 5 2 3 ar 6 2 4 ar 7 3 9 ar 8 3 23 1 9 4 10 ar 10 4 24 1 11 5 6 1 12 5 21 1 13 5 25 1 14 6 17 1 15 6 26 1 16 7 10 ar 17 7 19 1 18 7 9 ar 19 8 14 ar 20 8 18 1 21 8 13 ar 22 9 27 1 23 10 28 1 24 11 29 1 25 12 20 1 26 12 15 ar 27 12 16 ar 28 13 16 ar 29 13 30 1 30 14 15 ar 31 14 31 1 32 15 32 1 33 16 33 1 34 17 20 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @MOLECULE DILTIAZEM 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4497 0.0453 0.3185 S.3 1 LIG1 -0.1111 2 O -0.8115 1.2707 -1.9501 O.3 1 LIG1 -0.4506 3 O 2.2619 0.9882 -3.5443 O.2 1 LIG1 -0.2711 4 O -3.9607 -3.7975 0.1801 O.3 1 LIG1 -0.4951 5 O -1.1258 2.1035 -4.0732 O.2 1 LIG1 -0.2511 6 N 1.9355 2.3615 -1.7625 N.am 1 LIG1 -0.2661 7 N 3.8127 4.9858 -3.7720 N.3 1 LIG1 -0.3068 8 C 0.6203 -0.6014 -1.1719 C.3 1 LIG1 0.0805 9 C 0.3352 0.4659 -2.2552 C.3 1 LIG1 0.1947 10 C 1.5932 1.3124 -2.5614 C.2 1 LIG1 0.2622 11 C 3.0546 3.2301 -2.1694 C.3 1 LIG1 0.0327 12 C 1.2500 2.6951 -0.5463 C.ar 1 LIG1 0.0498 13 C -0.6079 -1.4219 -0.7878 C.ar 1 LIG1 -0.0299 14 C 0.9649 1.7373 0.4674 C.ar 1 LIG1 0.0300 15 C 2.6928 4.1371 -3.3691 C.3 1 LIG1 0.0145 16 C 0.8512 4.0373 -0.3366 C.ar 1 LIG1 -0.0392 17 C 0.2971 2.1267 1.6456 C.ar 1 LIG1 -0.0465 18 C -0.7597 -2.7310 -1.2900 C.ar 1 LIG1 -0.0539 19 C -1.6068 -0.8945 0.0599 C.ar 1 LIG1 -0.0539 20 C 0.1773 4.4178 0.8387 C.ar 1 LIG1 -0.0599 21 C -0.1011 3.4622 1.8309 C.ar 1 LIG1 -0.0606 22 C -1.8893 -3.4988 -0.9484 C.ar 1 LIG1 -0.0197 23 C -2.7368 -1.6622 0.4009 C.ar 1 LIG1 -0.0197 24 C 3.5321 5.5537 -5.0842 C.3 1 LIG1 -0.0130 25 C 4.0122 6.0837 -2.8321 C.3 1 LIG1 -0.0130 26 C -2.8888 -2.9782 -0.1022 C.ar 1 LIG1 0.1201 27 C -1.4327 2.0214 -2.8843 C.2 1 LIG1 0.3047 28 C -2.6021 2.8057 -2.3065 C.3 1 LIG1 0.0333 29 C -4.9804 -3.2944 1.0308 C.3 1 LIG1 0.0788 30 H 1.3439 -1.3003 -1.5944 H 1 LIG1 0.0506 31 H 0.0908 -0.0894 -3.1639 H 1 LIG1 0.0848 32 H 3.3721 3.8254 -1.3136 H 1 LIG1 0.0481 33 H 3.9230 2.6173 -2.4185 H 1 LIG1 0.0481 34 H 2.4226 3.5029 -4.2142 H 1 LIG1 0.0442 35 H 1.8160 4.7490 -3.1560 H 1 LIG1 0.0442 36 H 1.0485 4.7924 -1.0816 H 1 LIG1 0.0636 37 H 0.0862 1.3962 2.4130 H 1 LIG1 0.0629 38 H -0.0105 -3.1550 -1.9426 H 1 LIG1 0.0622 39 H -1.5154 0.1078 0.4508 H 1 LIG1 0.0622 40 H -0.1250 5.4452 0.9788 H 1 LIG1 0.0618 41 H -0.6159 3.7535 2.7346 H 1 LIG1 0.0618 42 H -1.9906 -4.4999 -1.3412 H 1 LIG1 0.0654 43 H -3.4745 -1.2168 1.0506 H 1 LIG1 0.0654 44 H 4.3571 6.1864 -5.4137 H 1 LIG1 0.0391 45 H 3.4085 4.7645 -5.8268 H 1 LIG1 0.0391 46 H 2.6226 6.1564 -5.0719 H 1 LIG1 0.0391 47 H 4.8187 6.7338 -3.1732 H 1 LIG1 0.0391 48 H 3.1104 6.6891 -2.7292 H 1 LIG1 0.0391 49 H 4.2937 5.7196 -1.8450 H 1 LIG1 0.0391 50 H -3.0701 3.4193 -3.0765 H 1 LIG1 0.0342 51 H -3.3512 2.1244 -1.9029 H 1 LIG1 0.0342 52 H -2.2582 3.4588 -1.5043 H 1 LIG1 0.0342 53 H -5.7511 -4.0548 1.1570 H 1 LIG1 0.0660 54 H -4.5909 -3.0528 2.0207 H 1 LIG1 0.0660 55 H -5.4563 -2.4108 0.6035 H 1 LIG1 0.0660 @BOND 1 1 8 1 2 1 14 1 3 2 27 1 4 2 9 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 31 1 20 11 15 1 21 11 32 1 22 11 33 1 23 12 14 ar 24 12 16 ar 25 13 18 ar 26 13 19 ar 27 14 17 ar 28 15 34 1 29 15 35 1 30 16 20 ar 31 16 36 1 32 17 21 ar 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 23 ar 37 19 39 1 38 20 21 ar 39 20 40 1 40 21 41 1 41 22 26 ar 42 22 42 1 43 23 26 ar 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 27 28 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @MOLECULE DILTIAZEM 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1645 -0.6386 -2.3831 S.3 1 LIG1 -0.1111 2 O 1.1424 1.0016 0.6495 O.3 1 LIG1 -0.4506 3 O -1.3230 2.3786 -1.3615 O.2 1 LIG1 -0.2711 4 O -4.9818 -3.0362 -1.8892 O.3 1 LIG1 -0.4951 5 O 0.2288 2.7492 1.8400 O.2 1 LIG1 -0.2511 6 N 0.8775 2.4502 -1.9230 N.am 1 LIG1 -0.2661 7 N 0.2787 6.1137 -2.7394 N.3 1 LIG1 -0.3068 8 C 0.1302 -0.6111 -0.8825 C.3 1 LIG1 0.0805 9 C 0.0207 0.7847 -0.2163 C.3 1 LIG1 0.1947 10 C -0.1781 1.9434 -1.2261 C.2 1 LIG1 0.2622 11 C 0.6714 3.6497 -2.7540 C.3 1 LIG1 0.0327 12 C 2.2018 1.8985 -1.8798 C.ar 1 LIG1 0.0498 13 C -1.2297 -1.2345 -1.1847 C.ar 1 LIG1 -0.0299 14 C 2.4634 0.5133 -2.0701 C.ar 1 LIG1 0.0300 15 C 0.4943 4.9317 -1.9068 C.3 1 LIG1 0.0145 16 C 3.2973 2.7673 -1.6579 C.ar 1 LIG1 -0.0392 17 C 3.7847 0.0255 -2.0300 C.ar 1 LIG1 -0.0465 18 C -1.7182 -2.2753 -0.3678 C.ar 1 LIG1 -0.0539 19 C -2.0196 -0.7848 -2.2655 C.ar 1 LIG1 -0.0539 20 C 4.6145 2.2738 -1.6122 C.ar 1 LIG1 -0.0599 21 C 4.8593 0.9021 -1.7976 C.ar 1 LIG1 -0.0606 22 C -2.9737 -2.8565 -0.6288 C.ar 1 LIG1 -0.0197 23 C -3.2755 -1.3661 -2.5260 C.ar 1 LIG1 -0.0197 24 C -0.2096 7.2027 -1.9034 C.3 1 LIG1 -0.0130 25 C 1.5171 6.5472 -3.3773 C.3 1 LIG1 -0.0130 26 C -3.7663 -2.4125 -1.7061 C.ar 1 LIG1 0.1201 27 C 1.1494 1.9717 1.5904 C.2 1 LIG1 0.3047 28 C 2.4678 2.0289 2.3489 C.3 1 LIG1 0.0333 29 C -5.7985 -2.6046 -2.9679 C.3 1 LIG1 0.0788 30 H 0.6341 -1.2705 -0.1744 H 1 LIG1 0.0506 31 H -0.8576 0.7550 0.4332 H 1 LIG1 0.0848 32 H 1.5084 3.7523 -3.4442 H 1 LIG1 0.0481 33 H -0.2008 3.5070 -3.3949 H 1 LIG1 0.0481 34 H -0.3759 4.8038 -1.2619 H 1 LIG1 0.0442 35 H 1.3440 5.0907 -1.2423 H 1 LIG1 0.0442 36 H 3.1397 3.8244 -1.5098 H 1 LIG1 0.0636 37 H 3.9771 -1.0271 -2.1777 H 1 LIG1 0.0629 38 H -1.1334 -2.6338 0.4666 H 1 LIG1 0.0622 39 H -1.6676 0.0116 -2.9044 H 1 LIG1 0.0622 40 H 5.4381 2.9500 -1.4360 H 1 LIG1 0.0618 41 H 5.8702 0.5229 -1.7653 H 1 LIG1 0.0618 42 H -3.3337 -3.6526 0.0062 H 1 LIG1 0.0654 43 H -3.8438 -0.9897 -3.3627 H 1 LIG1 0.0654 44 H -0.3872 8.0969 -2.5020 H 1 LIG1 0.0391 45 H -1.1549 6.9318 -1.4318 H 1 LIG1 0.0391 46 H 0.5046 7.4534 -1.1176 H 1 LIG1 0.0391 47 H 1.3487 7.4570 -3.9547 H 1 LIG1 0.0391 48 H 2.2942 6.7537 -2.6399 H 1 LIG1 0.0391 49 H 1.8947 5.7966 -4.0703 H 1 LIG1 0.0391 50 H 2.4702 2.8633 3.0504 H 1 LIG1 0.0342 51 H 2.6230 1.1059 2.9075 H 1 LIG1 0.0342 52 H 3.2976 2.1585 1.6539 H 1 LIG1 0.0342 53 H -6.7181 -3.1893 -2.9790 H 1 LIG1 0.0660 54 H -6.0767 -1.5551 -2.8624 H 1 LIG1 0.0660 55 H -5.3022 -2.7527 -3.9280 H 1 LIG1 0.0660 @BOND 1 1 8 1 2 1 14 1 3 2 27 1 4 2 9 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 31 1 20 11 15 1 21 11 32 1 22 11 33 1 23 12 14 ar 24 12 16 ar 25 13 18 ar 26 13 19 ar 27 14 17 ar 28 15 34 1 29 15 35 1 30 16 20 ar 31 16 36 1 32 17 21 ar 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 23 ar 37 19 39 1 38 20 21 ar 39 20 40 1 40 21 41 1 41 22 26 ar 42 22 42 1 43 23 26 ar 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 27 28 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @MOLECULE DILTIAZEM 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1562 1.5039 0.6776 S.3 1 LIG1 -0.1111 2 O 2.2002 -0.4835 -1.2379 O.3 1 LIG1 -0.4506 3 O -0.0158 1.0178 -3.4132 O.2 1 LIG1 -0.2711 4 O -5.5056 -1.5129 -0.9339 O.3 1 LIG1 -0.4951 5 O 2.7649 -1.1845 -3.3575 O.2 1 LIG1 -0.2511 6 N 1.3534 2.2571 -2.0913 N.am 1 LIG1 -0.2661 7 N -0.3926 5.3011 -3.5086 N.3 1 LIG1 -0.3068 8 C 0.0140 -0.0829 -0.2137 C.3 1 LIG1 0.0805 9 C 0.8352 -0.1586 -1.5289 C.3 1 LIG1 0.1947 10 C 0.7040 1.1048 -2.4169 C.2 1 LIG1 0.2622 11 C 1.1784 3.4446 -2.9453 C.3 1 LIG1 0.0327 12 C 2.2220 2.3800 -0.9605 C.ar 1 LIG1 0.0498 13 C -1.4599 -0.4245 -0.4156 C.ar 1 LIG1 -0.0299 14 C 1.7940 2.0739 0.3583 C.ar 1 LIG1 0.0300 15 C -0.1526 4.1590 -2.6281 C.3 1 LIG1 0.0145 16 C 3.5509 2.8220 -1.1599 C.ar 1 LIG1 -0.0392 17 C 2.6777 2.2224 1.4455 C.ar 1 LIG1 -0.0465 18 C -1.9460 -1.6863 -0.0149 C.ar 1 LIG1 -0.0539 19 C -2.3527 0.4967 -1.0065 C.ar 1 LIG1 -0.0539 20 C 4.4329 2.9615 -0.0719 C.ar 1 LIG1 -0.0599 21 C 3.9961 2.6644 1.2317 C.ar 1 LIG1 -0.0606 22 C -3.3012 -2.0196 -0.2007 C.ar 1 LIG1 -0.0197 23 C -3.7079 0.1627 -1.1927 C.ar 1 LIG1 -0.0197 24 C -1.7800 5.7239 -3.3701 C.3 1 LIG1 -0.0130 25 C 0.4662 6.4294 -3.1655 C.3 1 LIG1 -0.0130 26 C -4.1970 -1.1046 -0.7893 C.ar 1 LIG1 0.1201 27 C 3.0446 -0.9533 -2.1817 C.2 1 LIG1 0.3047 28 C 4.4484 -1.1783 -1.6378 C.3 1 LIG1 0.0333 29 C -6.4261 -0.6083 -1.5263 C.3 1 LIG1 0.0788 30 H 0.4253 -0.8303 0.4662 H 1 LIG1 0.0506 31 H 0.4373 -1.0047 -2.0945 H 1 LIG1 0.0848 32 H 2.0059 4.1368 -2.8025 H 1 LIG1 0.0481 33 H 1.2181 3.1667 -4.0003 H 1 LIG1 0.0481 34 H -0.9676 3.4460 -2.7599 H 1 LIG1 0.0442 35 H -0.1821 4.4727 -1.5832 H 1 LIG1 0.0442 36 H 3.9084 3.0458 -2.1544 H 1 LIG1 0.0636 37 H 2.3468 1.9915 2.4475 H 1 LIG1 0.0629 38 H -1.2814 -2.4085 0.4364 H 1 LIG1 0.0622 39 H -2.0040 1.4686 -1.3231 H 1 LIG1 0.0622 40 H 5.4462 3.2966 -0.2382 H 1 LIG1 0.0618 41 H 4.6722 2.7730 2.0669 H 1 LIG1 0.0618 42 H -3.6580 -2.9901 0.1115 H 1 LIG1 0.0654 43 H -4.3526 0.8983 -1.6489 H 1 LIG1 0.0654 44 H -1.9911 6.5704 -4.0247 H 1 LIG1 0.0391 45 H -2.4582 4.9169 -3.6501 H 1 LIG1 0.0391 46 H -2.0063 6.0199 -2.3446 H 1 LIG1 0.0391 47 H 0.2359 7.2881 -3.7972 H 1 LIG1 0.0391 48 H 0.3334 6.7294 -2.1250 H 1 LIG1 0.0391 49 H 1.5179 6.1931 -3.3221 H 1 LIG1 0.0391 50 H 5.1263 -1.4751 -2.4383 H 1 LIG1 0.0342 51 H 4.8287 -0.2629 -1.1839 H 1 LIG1 0.0342 52 H 4.4396 -1.9635 -0.8819 H 1 LIG1 0.0342 53 H -7.4104 -1.0742 -1.5704 H 1 LIG1 0.0660 54 H -6.5206 0.3062 -0.9391 H 1 LIG1 0.0660 55 H -6.1357 -0.3548 -2.5467 H 1 LIG1 0.0660 @BOND 1 1 8 1 2 1 14 1 3 2 27 1 4 2 9 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 31 1 20 11 15 1 21 11 32 1 22 11 33 1 23 12 14 ar 24 12 16 ar 25 13 18 ar 26 13 19 ar 27 14 17 ar 28 15 34 1 29 15 35 1 30 16 20 ar 31 16 36 1 32 17 21 ar 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 23 ar 37 19 39 1 38 20 21 ar 39 20 40 1 40 21 41 1 41 22 26 ar 42 22 42 1 43 23 26 ar 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 27 28 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @MOLECULE DILTIAZEM 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.9439 2.4091 -0.3827 S.3 1 LIG1 -0.1111 2 O 0.8000 -0.1567 -1.8464 O.3 1 LIG1 -0.4506 3 O 0.4859 2.3105 -4.2465 O.2 1 LIG1 -0.2711 4 O -4.2137 -3.3060 0.4319 O.3 1 LIG1 -0.4951 5 O 1.8885 -0.9394 -3.7171 O.2 1 LIG1 -0.2511 6 N 1.5290 2.7078 -2.2671 N.am 1 LIG1 -0.2661 7 N 1.9278 6.2877 -3.4300 N.3 1 LIG1 -0.3068 8 C -1.2925 1.1703 -1.6788 C.3 1 LIG1 0.0805 9 C -0.0638 0.7606 -2.5296 C.3 1 LIG1 0.1947 10 C 0.6913 1.9974 -3.0726 C.2 1 LIG1 0.2622 11 C 2.2223 3.8867 -2.8155 C.3 1 LIG1 0.0327 12 C 1.7920 2.3613 -0.9029 C.ar 1 LIG1 0.0498 13 C -2.0433 -0.0200 -1.0884 C.ar 1 LIG1 -0.0299 14 C 0.7540 2.2020 0.0543 C.ar 1 LIG1 0.0300 15 C 1.2928 5.1186 -2.8238 C.3 1 LIG1 0.0145 16 C 3.1318 2.1670 -0.4918 C.ar 1 LIG1 -0.0392 17 C 1.0631 1.8738 1.3892 C.ar 1 LIG1 -0.0465 18 C -3.2516 -0.4473 -1.6769 C.ar 1 LIG1 -0.0539 19 C -1.5484 -0.7130 0.0383 C.ar 1 LIG1 -0.0539 20 C 3.4344 1.8299 0.8407 C.ar 1 LIG1 -0.0599 21 C 2.4004 1.6861 1.7829 C.ar 1 LIG1 -0.0606 22 C -3.9528 -1.5467 -1.1461 C.ar 1 LIG1 -0.0197 23 C -2.2496 -1.8129 0.5685 C.ar 1 LIG1 -0.0197 24 C 0.9114 7.2985 -3.6911 C.3 1 LIG1 -0.0130 25 C 2.9332 6.8677 -2.5461 C.3 1 LIG1 -0.0130 26 C -3.4645 -2.2416 -0.0215 C.ar 1 LIG1 0.1201 27 C 1.7030 -0.9161 -2.5009 C.2 1 LIG1 0.3047 28 C 2.5190 -1.7832 -1.5528 C.3 1 LIG1 0.0333 29 C -3.7415 -4.0214 1.5641 C.3 1 LIG1 0.0788 30 H -1.9885 1.6783 -2.3482 H 1 LIG1 0.0506 31 H -0.4677 0.2257 -3.3925 H 1 LIG1 0.0848 32 H 3.1127 4.1074 -2.2303 H 1 LIG1 0.0481 33 H 2.5885 3.6814 -3.8233 H 1 LIG1 0.0481 34 H 0.3999 4.8734 -3.4006 H 1 LIG1 0.0442 35 H 0.9537 5.3524 -1.8131 H 1 LIG1 0.0442 36 H 3.9403 2.2618 -1.2019 H 1 LIG1 0.0636 37 H 0.2711 1.7575 2.1145 H 1 LIG1 0.0629 38 H -3.6483 0.0650 -2.5413 H 1 LIG1 0.0622 39 H -0.6220 -0.4076 0.5013 H 1 LIG1 0.0622 40 H 4.4616 1.6811 1.1398 H 1 LIG1 0.0618 41 H 2.6321 1.4292 2.8060 H 1 LIG1 0.0618 42 H -4.8769 -1.8615 -1.6083 H 1 LIG1 0.0654 43 H -1.8324 -2.3121 1.4296 H 1 LIG1 0.0654 44 H 1.3561 8.1803 -4.1539 H 1 LIG1 0.0391 45 H 0.1550 6.9155 -4.3772 H 1 LIG1 0.0391 46 H 0.4127 7.6095 -2.7718 H 1 LIG1 0.0391 47 H 3.3571 7.7682 -2.9919 H 1 LIG1 0.0391 48 H 2.5058 7.1378 -1.5793 H 1 LIG1 0.0391 49 H 3.7596 6.1792 -2.3747 H 1 LIG1 0.0391 50 H 3.2635 -2.3581 -2.1039 H 1 LIG1 0.0342 51 H 3.0339 -1.1605 -0.8210 H 1 LIG1 0.0342 52 H 1.8680 -2.4776 -1.0215 H 1 LIG1 0.0342 53 H -4.4385 -4.8262 1.7973 H 1 LIG1 0.0660 54 H -2.7678 -4.4742 1.3721 H 1 LIG1 0.0660 55 H -3.6748 -3.3785 2.4428 H 1 LIG1 0.0660 @BOND 1 1 8 1 2 1 14 1 3 2 27 1 4 2 9 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 31 1 20 11 15 1 21 11 32 1 22 11 33 1 23 12 14 ar 24 12 16 ar 25 13 18 ar 26 13 19 ar 27 14 17 ar 28 15 34 1 29 15 35 1 30 16 20 ar 31 16 36 1 32 17 21 ar 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 23 ar 37 19 39 1 38 20 21 ar 39 20 40 1 40 21 41 1 41 22 26 ar 42 22 42 1 43 23 26 ar 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 27 28 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @MOLECULE NABILONE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5774 2.1633 -0.1053 O.3 1 LIG1 -0.4855 2 O 3.2346 -2.6155 -3.2895 O.2 1 LIG1 -0.2974 3 O 4.9721 0.0693 0.1539 O.3 1 LIG1 -0.5064 4 C 0.8031 0.1889 -1.4645 C.3 1 LIG1 0.0062 5 C 2.2436 -0.0790 -0.9677 C.3 1 LIG1 0.0042 6 C -0.0549 0.9184 -0.4014 C.3 1 LIG1 0.1085 7 C 0.2057 -1.1184 -2.0306 C.3 1 LIG1 -0.0394 8 C 3.1179 -0.4737 -2.1842 C.3 1 LIG1 0.0132 9 C 2.7834 1.0863 -0.1308 C.ar 1 LIG1 0.0395 10 C 1.0273 -1.6491 -3.2210 C.3 1 LIG1 0.0062 11 C 1.9159 2.1521 0.2179 C.ar 1 LIG1 0.1285 12 C 2.5281 -1.6791 -2.9226 C.2 1 LIG1 0.1340 13 C -0.2493 0.1167 0.9050 C.3 1 LIG1 -0.0249 14 C -1.4295 1.3295 -0.9614 C.3 1 LIG1 -0.0249 15 C 4.1162 1.1143 0.3519 C.ar 1 LIG1 0.1241 16 C 4.2403 4.5588 2.1574 C.3 1 LIG1 -0.0096 17 C 3.7490 3.3214 1.3756 C.ar 1 LIG1 -0.0348 18 C 2.4087 3.2598 0.9328 C.ar 1 LIG1 -0.0157 19 C 4.5901 2.2225 1.0813 C.ar 1 LIG1 -0.0160 20 C 4.1984 5.7798 1.1943 C.3 1 LIG1 -0.0439 21 C 3.3162 4.7895 3.3756 C.3 1 LIG1 -0.0558 22 C 5.6780 4.3720 2.7011 C.3 1 LIG1 -0.0558 23 C 4.6571 7.1362 1.7684 C.3 1 LIG1 -0.0523 24 C 4.5310 8.2733 0.7437 C.3 1 LIG1 -0.0530 25 C 4.9884 9.6274 1.3055 C.3 1 LIG1 -0.0533 26 C 4.8621 10.7641 0.2810 C.3 1 LIG1 -0.0559 27 C 5.3186 12.1155 0.8418 C.3 1 LIG1 -0.0653 28 H 0.8774 0.8898 -2.2988 H 1 LIG1 0.0345 29 H 2.2215 -0.9287 -0.2832 H 1 LIG1 0.0359 30 H 0.1543 -1.8795 -1.2512 H 1 LIG1 0.0273 31 H -0.8165 -0.9609 -2.3713 H 1 LIG1 0.0273 32 H 3.1977 0.3615 -2.8801 H 1 LIG1 0.0348 33 H 4.1312 -0.7383 -1.8923 H 1 LIG1 0.0348 34 H 0.6894 -2.6480 -3.4980 H 1 LIG1 0.0342 35 H 0.8720 -1.0096 -4.0901 H 1 LIG1 0.0342 36 H -0.7860 -0.8144 0.7232 H 1 LIG1 0.0268 37 H 0.6957 -0.1379 1.3837 H 1 LIG1 0.0268 38 H -0.8290 0.6898 1.6290 H 1 LIG1 0.0268 39 H -2.0673 0.4671 -1.1538 H 1 LIG1 0.0268 40 H -1.9624 1.9685 -0.2564 H 1 LIG1 0.0268 41 H -1.3291 1.8871 -1.8930 H 1 LIG1 0.0268 42 H 1.7269 4.0674 1.1528 H 1 LIG1 0.0657 43 H 5.6169 2.2013 1.4107 H 1 LIG1 0.0657 44 H 4.8088 5.5546 0.3183 H 1 LIG1 0.0274 45 H 3.1832 5.9068 0.8169 H 1 LIG1 0.0274 46 H 3.6810 5.5930 4.0153 H 1 LIG1 0.0238 47 H 2.3005 5.0544 3.0830 H 1 LIG1 0.0238 48 H 3.2567 3.8941 3.9956 H 1 LIG1 0.0238 49 H 5.9908 5.2116 3.3214 H 1 LIG1 0.0238 50 H 5.7543 3.4848 3.3311 H 1 LIG1 0.0238 51 H 6.4073 4.2808 1.8954 H 1 LIG1 0.0238 52 H 4.0666 7.3906 2.6482 H 1 LIG1 0.0266 53 H 5.6952 7.0766 2.0938 H 1 LIG1 0.0266 54 H 5.8250 0.2084 0.5360 H 1 LIG1 0.2921 55 H 5.1204 8.0307 -0.1415 H 1 LIG1 0.0265 56 H 3.4946 8.3505 0.4126 H 1 LIG1 0.0265 57 H 4.3992 9.8705 2.1907 H 1 LIG1 0.0265 58 H 6.0251 9.5515 1.6362 H 1 LIG1 0.0265 59 H 5.4518 10.5258 -0.6050 H 1 LIG1 0.0263 60 H 3.8262 10.8449 -0.0505 H 1 LIG1 0.0263 61 H 5.2172 12.9010 0.0927 H 1 LIG1 0.0230 62 H 4.7232 12.4038 1.7085 H 1 LIG1 0.0230 63 H 6.3642 12.0817 1.1488 H 1 LIG1 0.0230 @BOND 1 1 6 1 2 1 11 1 3 2 12 2 4 3 15 1 5 3 54 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 28 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 13 1 14 6 14 1 15 7 10 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 11 ar 22 9 15 ar 23 10 12 1 24 10 34 1 25 10 35 1 26 11 18 ar 27 13 36 1 28 13 37 1 29 13 38 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 19 ar 34 16 17 1 35 16 20 1 36 16 21 1 37 16 22 1 38 17 18 ar 39 17 19 ar 40 18 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 52 1 53 23 53 1 54 24 25 1 55 24 55 1 56 24 56 1 57 25 26 1 58 25 57 1 59 25 58 1 60 26 27 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 @MOLECULE NABILONE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5740 1.9595 -0.0420 O.3 1 LIG1 -0.4855 2 O 3.1459 -2.2542 -3.6379 O.2 1 LIG1 -0.2974 3 O 4.9658 -0.0674 0.3792 O.3 1 LIG1 -0.5064 4 C 0.7475 -0.2415 -1.0803 C.3 1 LIG1 0.0062 5 C 2.2879 -0.2690 -0.7936 C.3 1 LIG1 0.0042 6 C -0.0316 0.6697 -0.0859 C.3 1 LIG1 0.1085 7 C 0.4611 0.0473 -2.5777 C.3 1 LIG1 -0.0394 8 C 3.1602 -0.4226 -2.0699 C.3 1 LIG1 0.0132 9 C 2.7769 0.9186 0.0418 C.ar 1 LIG1 0.0395 10 C 1.0878 -1.0060 -3.5107 C.3 1 LIG1 0.0062 11 C 1.9011 1.9961 0.3099 C.ar 1 LIG1 0.1285 12 C 2.5264 -1.3280 -3.1195 C.2 1 LIG1 0.1340 13 C -0.0612 0.0540 1.3352 C.3 1 LIG1 -0.0249 14 C -1.4942 0.9260 -0.5016 C.3 1 LIG1 -0.0249 15 C 4.0999 0.9760 0.5439 C.ar 1 LIG1 0.1241 16 C 4.1660 4.4985 2.1956 C.3 1 LIG1 -0.0096 17 C 3.6985 3.2249 1.4584 C.ar 1 LIG1 -0.0348 18 C 2.3703 3.1403 0.9816 C.ar 1 LIG1 -0.0157 19 C 4.5514 2.1169 1.2364 C.ar 1 LIG1 -0.0160 20 C 4.1499 5.6735 1.1762 C.3 1 LIG1 -0.0439 21 C 3.2074 4.7829 3.3752 C.3 1 LIG1 -0.0558 22 C 5.5878 4.3405 2.7879 C.3 1 LIG1 -0.0558 23 C 4.5907 7.0560 1.6997 C.3 1 LIG1 -0.0523 24 C 4.4928 8.1442 0.6203 C.3 1 LIG1 -0.0530 25 C 4.9327 9.5239 1.1316 C.3 1 LIG1 -0.0533 26 C 4.8344 10.6117 0.0524 C.3 1 LIG1 -0.0559 27 C 5.2735 11.9886 0.5629 C.3 1 LIG1 -0.0653 28 H 0.3774 -1.2565 -0.9241 H 1 LIG1 0.0345 29 H 2.4695 -1.1459 -0.1701 H 1 LIG1 0.0359 30 H -0.6082 0.0424 -2.7820 H 1 LIG1 0.0273 31 H 0.8180 1.0446 -2.8393 H 1 LIG1 0.0273 32 H 3.2986 0.5538 -2.5352 H 1 LIG1 0.0348 33 H 4.1542 -0.7972 -1.8301 H 1 LIG1 0.0348 34 H 0.5122 -1.9305 -3.4604 H 1 LIG1 0.0342 35 H 1.0573 -0.6665 -4.5461 H 1 LIG1 0.0342 36 H -0.6158 -0.8847 1.3426 H 1 LIG1 0.0268 37 H 0.9325 -0.1618 1.7265 H 1 LIG1 0.0268 38 H -0.5460 0.7255 2.0445 H 1 LIG1 0.0268 39 H -2.0324 -0.0085 -0.6634 H 1 LIG1 0.0268 40 H -2.0287 1.4833 0.2685 H 1 LIG1 0.0268 41 H -1.5622 1.5209 -1.4124 H 1 LIG1 0.0268 42 H 1.6801 3.9539 1.1458 H 1 LIG1 0.0657 43 H 5.5716 2.1174 1.5866 H 1 LIG1 0.0657 44 H 4.7851 5.4095 0.3291 H 1 LIG1 0.0274 45 H 3.1456 5.7804 0.7649 H 1 LIG1 0.0274 46 H 3.5529 5.6160 3.9871 H 1 LIG1 0.0238 47 H 2.2001 5.0316 3.0420 H 1 LIG1 0.0238 48 H 3.1313 3.9169 4.0339 H 1 LIG1 0.0238 49 H 5.8813 5.2081 3.3784 H 1 LIG1 0.0238 50 H 5.6476 3.4826 3.4589 H 1 LIG1 0.0238 51 H 6.3401 4.2156 2.0082 H 1 LIG1 0.0238 52 H 3.9753 7.3495 2.5497 H 1 LIG1 0.0266 53 H 5.6193 7.0138 2.0569 H 1 LIG1 0.0266 54 H 5.8151 0.0890 0.7623 H 1 LIG1 0.2921 55 H 5.1074 7.8624 -0.2356 H 1 LIG1 0.0265 56 H 3.4662 8.2037 0.2567 H 1 LIG1 0.0265 57 H 4.3183 9.8063 1.9875 H 1 LIG1 0.0265 58 H 5.9596 9.4658 1.4947 H 1 LIG1 0.0265 59 H 5.4494 10.3342 -0.8044 H 1 LIG1 0.0263 60 H 3.8084 10.6747 -0.3117 H 1 LIG1 0.0263 61 H 5.1927 12.7385 -0.2243 H 1 LIG1 0.0230 62 H 4.6534 12.3153 1.3981 H 1 LIG1 0.0230 63 H 6.3100 11.9715 0.9006 H 1 LIG1 0.0230 @BOND 1 1 6 1 2 1 11 1 3 2 12 2 4 3 15 1 5 3 54 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 28 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 13 1 14 6 14 1 15 7 10 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 11 ar 22 9 15 ar 23 10 12 1 24 10 34 1 25 10 35 1 26 11 18 ar 27 13 36 1 28 13 37 1 29 13 38 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 19 ar 34 16 17 1 35 16 20 1 36 16 21 1 37 16 22 1 38 17 18 ar 39 17 19 ar 40 18 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 52 1 53 23 53 1 54 24 25 1 55 24 55 1 56 24 56 1 57 25 26 1 58 25 57 1 59 25 58 1 60 26 27 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 @MOLECULE NABILONE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6479 2.2782 -0.3026 O.3 1 LIG1 -0.4855 2 O 2.6187 -3.4964 -1.8420 O.2 1 LIG1 -0.2974 3 O 5.1406 0.4584 -0.7856 O.3 1 LIG1 -0.5064 4 C 0.8183 0.3510 -1.7851 C.3 1 LIG1 0.0062 5 C 2.3129 0.1347 -1.4213 C.3 1 LIG1 0.0042 6 C 0.0118 1.0535 -0.6526 C.3 1 LIG1 0.1085 7 C 0.1315 -0.9289 -2.3382 C.3 1 LIG1 -0.0394 8 C 2.5766 -1.2894 -0.8700 C.3 1 LIG1 0.0132 9 C 2.8626 1.2490 -0.5301 C.ar 1 LIG1 0.0395 10 C 1.1128 -1.9560 -2.9234 C.3 1 LIG1 0.0062 11 C 1.9962 2.2517 -0.0296 C.ar 1 LIG1 0.1285 12 C 2.1493 -2.3611 -1.8753 C.2 1 LIG1 0.1340 13 C -0.1431 0.2334 0.6505 C.3 1 LIG1 -0.0249 14 C -1.3796 1.4787 -1.1573 C.3 1 LIG1 -0.0249 15 C 4.2498 1.3519 -0.2622 C.ar 1 LIG1 0.1241 16 C 4.4048 4.5687 1.9181 C.3 1 LIG1 -0.0096 17 C 3.8891 3.3955 1.0574 C.ar 1 LIG1 -0.0348 18 C 2.5133 3.3066 0.7459 C.ar 1 LIG1 -0.0157 19 C 4.7496 2.4037 0.5302 C.ar 1 LIG1 -0.0160 20 C 4.2358 5.8763 1.0931 C.3 1 LIG1 -0.0439 21 C 3.5859 4.6374 3.2283 C.3 1 LIG1 -0.0558 22 C 5.8904 4.3890 2.3161 C.3 1 LIG1 -0.0558 23 C 4.6971 7.1864 1.7642 C.3 1 LIG1 -0.0523 24 C 4.4479 8.4138 0.8750 C.3 1 LIG1 -0.0530 25 C 4.9067 9.7228 1.5340 C.3 1 LIG1 -0.0533 26 C 4.6572 10.9497 0.6450 C.3 1 LIG1 -0.0559 27 C 5.1151 12.2561 1.3028 C.3 1 LIG1 -0.0653 28 H 0.8382 1.0643 -2.6113 H 1 LIG1 0.0345 29 H 2.8778 0.2165 -2.3522 H 1 LIG1 0.0359 30 H -0.4403 -1.4300 -1.5589 H 1 LIG1 0.0273 31 H -0.6000 -0.6511 -3.0976 H 1 LIG1 0.0273 32 H 3.6327 -1.4426 -0.6569 H 1 LIG1 0.0348 33 H 2.0451 -1.4557 0.0650 H 1 LIG1 0.0348 34 H 0.5761 -2.8422 -3.2627 H 1 LIG1 0.0342 35 H 1.6289 -1.5397 -3.7887 H 1 LIG1 0.0342 36 H -0.6799 -0.7009 0.4946 H 1 LIG1 0.0268 37 H 0.8158 -0.0065 1.1068 H 1 LIG1 0.0268 38 H -0.7052 0.7998 1.3935 H 1 LIG1 0.0268 39 H -2.0014 0.6178 -1.4033 H 1 LIG1 0.0268 40 H -1.9122 2.0578 -0.4022 H 1 LIG1 0.0268 41 H -1.3046 2.1006 -2.0499 H 1 LIG1 0.0268 42 H 1.8269 4.0603 1.1008 H 1 LIG1 0.0657 43 H 5.8131 2.4355 0.7070 H 1 LIG1 0.0657 44 H 4.7740 5.7663 0.1503 H 1 LIG1 0.0274 45 H 3.1874 5.9956 0.8178 H 1 LIG1 0.0274 46 H 3.9800 5.3870 3.9143 H 1 LIG1 0.0238 47 H 2.5402 4.8885 3.0531 H 1 LIG1 0.0238 48 H 3.6112 3.6826 3.7549 H 1 LIG1 0.0238 49 H 6.2238 5.1665 3.0032 H 1 LIG1 0.0238 50 H 6.0539 3.4393 2.8271 H 1 LIG1 0.0238 51 H 6.5507 4.4268 1.4491 H 1 LIG1 0.0238 52 H 4.1753 7.3276 2.7103 H 1 LIG1 0.0266 53 H 5.7605 7.1368 1.9969 H 1 LIG1 0.0266 54 H 6.0359 0.6403 -0.5446 H 1 LIG1 0.2921 55 H 4.9680 8.2849 -0.0751 H 1 LIG1 0.0265 56 H 3.3852 8.4809 0.6384 H 1 LIG1 0.0265 57 H 4.3867 9.8523 2.4841 H 1 LIG1 0.0265 58 H 5.9695 9.6570 1.7704 H 1 LIG1 0.0265 59 H 5.1775 10.8252 -0.3054 H 1 LIG1 0.0263 60 H 3.5950 11.0205 0.4083 H 1 LIG1 0.0263 61 H 4.9253 13.1075 0.6489 H 1 LIG1 0.0230 62 H 4.5860 12.4321 2.2398 H 1 LIG1 0.0230 63 H 6.1835 12.2349 1.5193 H 1 LIG1 0.0230 @BOND 1 1 6 1 2 1 11 1 3 2 12 2 4 3 15 1 5 3 54 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 28 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 13 1 14 6 14 1 15 7 10 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 11 ar 22 9 15 ar 23 10 12 1 24 10 34 1 25 10 35 1 26 11 18 ar 27 13 36 1 28 13 37 1 29 13 38 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 19 ar 34 16 17 1 35 16 20 1 36 16 21 1 37 16 22 1 38 17 18 ar 39 17 19 ar 40 18 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 52 1 53 23 53 1 54 24 25 1 55 24 55 1 56 24 56 1 57 25 26 1 58 25 57 1 59 25 58 1 60 26 27 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 @MOLECULE NABILONE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6660 2.1794 -0.4274 O.3 1 LIG1 -0.4855 2 O 2.6922 -3.3523 -2.6246 O.2 1 LIG1 -0.2974 3 O 5.1467 0.2987 -0.3942 O.3 1 LIG1 -0.5064 4 C 0.7927 -0.2086 -1.0931 C.3 1 LIG1 0.0062 5 C 2.2730 0.1229 -1.4039 C.3 1 LIG1 0.0042 6 C 0.0195 0.9106 -0.3123 C.3 1 LIG1 0.1085 7 C 0.1422 -0.7316 -2.3980 C.3 1 LIG1 -0.0394 8 C 3.0602 -1.1887 -1.6319 C.3 1 LIG1 0.0132 9 C 2.8652 1.1748 -0.4600 C.ar 1 LIG1 0.0395 10 C 1.0191 -1.7195 -3.2104 C.3 1 LIG1 0.0062 11 C 1.9901 2.2087 -0.0645 C.ar 1 LIG1 0.1285 12 C 2.2905 -2.1981 -2.4946 C.2 1 LIG1 0.1340 13 C -0.0710 0.5637 1.1935 C.3 1 LIG1 -0.0249 14 C -1.4140 1.1578 -0.8244 C.3 1 LIG1 -0.0249 15 C 4.2217 1.2384 -0.0428 C.ar 1 LIG1 0.1241 16 C 4.2624 4.5587 1.9926 C.3 1 LIG1 -0.0096 17 C 3.7954 3.3600 1.1391 C.ar 1 LIG1 -0.0348 18 C 2.4533 3.2918 0.7037 C.ar 1 LIG1 -0.0157 19 C 4.6677 2.3144 0.7521 C.ar 1 LIG1 -0.0160 20 C 4.1970 5.8327 1.1026 C.3 1 LIG1 -0.0439 21 C 3.3338 4.7000 3.2212 C.3 1 LIG1 -0.0558 22 C 5.7029 4.3674 2.5270 C.3 1 LIG1 -0.0558 23 C 4.6291 7.1613 1.7566 C.3 1 LIG1 -0.0523 24 C 4.4851 8.3539 0.7994 C.3 1 LIG1 -0.0530 25 C 4.9159 9.6810 1.4410 C.3 1 LIG1 -0.0533 26 C 4.7717 10.8730 0.4840 C.3 1 LIG1 -0.0559 27 C 5.2017 12.1974 1.1245 C.3 1 LIG1 -0.0653 28 H 0.8037 -1.0638 -0.4144 H 1 LIG1 0.0345 29 H 2.2845 0.6529 -2.3584 H 1 LIG1 0.0359 30 H -0.8069 -1.2156 -2.1668 H 1 LIG1 0.0273 31 H -0.0940 0.1079 -3.0521 H 1 LIG1 0.0273 32 H 4.0101 -0.9873 -2.1259 H 1 LIG1 0.0348 33 H 3.2810 -1.6624 -0.6750 H 1 LIG1 0.0348 34 H 0.4264 -2.5875 -3.5006 H 1 LIG1 0.0342 35 H 1.3323 -1.2415 -4.1388 H 1 LIG1 0.0342 36 H -0.6704 -0.3328 1.3559 H 1 LIG1 0.0268 37 H 0.9100 0.3788 1.6323 H 1 LIG1 0.0268 38 H -0.5337 1.3733 1.7588 H 1 LIG1 0.0268 39 H -2.0232 0.2553 -0.7706 H 1 LIG1 0.0268 40 H -1.9148 1.9201 -0.2265 H 1 LIG1 0.0268 41 H -1.4222 1.5147 -1.8542 H 1 LIG1 0.0268 42 H 1.7523 4.0691 0.9675 H 1 LIG1 0.0657 43 H 5.7064 2.3216 1.0427 H 1 LIG1 0.0657 44 H 4.8121 5.6713 0.2161 H 1 LIG1 0.0274 45 H 3.1796 5.9613 0.7317 H 1 LIG1 0.0274 46 H 3.6834 5.4710 3.9077 H 1 LIG1 0.0238 47 H 2.3134 4.9632 2.9436 H 1 LIG1 0.0238 48 H 3.2907 3.7687 3.7872 H 1 LIG1 0.0238 49 H 5.9955 5.1701 3.2035 H 1 LIG1 0.0238 50 H 5.7978 3.4409 3.0948 H 1 LIG1 0.0238 51 H 6.4360 4.3483 1.7199 H 1 LIG1 0.0238 52 H 4.0317 7.3532 2.6475 H 1 LIG1 0.0266 53 H 5.6672 7.1014 2.0821 H 1 LIG1 0.0266 54 H 6.0080 0.4758 -0.0485 H 1 LIG1 0.2921 55 H 5.0814 8.1742 -0.0961 H 1 LIG1 0.0265 56 H 3.4483 8.4314 0.4694 H 1 LIG1 0.0265 57 H 4.3198 9.8613 2.3365 H 1 LIG1 0.0265 58 H 5.9528 9.6047 1.7708 H 1 LIG1 0.0265 59 H 5.3682 10.6976 -0.4119 H 1 LIG1 0.0263 60 H 3.7355 10.9542 0.1537 H 1 LIG1 0.0263 61 H 5.0882 13.0234 0.4221 H 1 LIG1 0.0230 62 H 4.5986 12.4238 2.0042 H 1 LIG1 0.0230 63 H 6.2469 12.1648 1.4331 H 1 LIG1 0.0230 @BOND 1 1 6 1 2 1 11 1 3 2 12 2 4 3 15 1 5 3 54 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 28 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 13 1 14 6 14 1 15 7 10 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 11 ar 22 9 15 ar 23 10 12 1 24 10 34 1 25 10 35 1 26 11 18 ar 27 13 36 1 28 13 37 1 29 13 38 1 30 14 39 1 31 14 40 1 32 14 41 1 33 15 19 ar 34 16 17 1 35 16 20 1 36 16 21 1 37 16 22 1 38 17 18 ar 39 17 19 ar 40 18 42 1 41 19 43 1 42 20 23 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 52 1 53 23 53 1 54 24 25 1 55 24 55 1 56 24 56 1 57 25 26 1 58 25 57 1 59 25 58 1 60 26 27 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 @MOLECULE LABETALOL 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.0568 1.8228 0.4050 C.ar 1 LIG1 0.0781 2 C -0.3177 0.7058 -0.0452 C.ar 1 LIG1 -0.0404 3 C -0.8101 2.3327 1.7982 C.2 1 LIG1 0.2451 4 C -0.5056 0.1823 -1.3427 C.ar 1 LIG1 -0.0170 5 C -2.0283 2.3989 -0.4577 C.ar 1 LIG1 0.1290 6 O -0.6728 1.5604 2.7443 O.2 1 LIG1 -0.2703 7 C -1.4561 0.7772 -2.1961 C.ar 1 LIG1 -0.0526 8 N 0.4434 -3.4953 -1.7061 N.3 1 LIG1 -0.3107 9 C -2.2131 1.8769 -1.7533 C.ar 1 LIG1 -0.0191 10 C -0.1351 -2.3014 -1.0860 C.3 1 LIG1 0.0263 11 C 0.2991 -1.0183 -1.8180 C.3 1 LIG1 0.0926 12 N -0.6855 3.6562 1.9310 N.am 1 LIG1 -0.3252 13 O -2.8230 3.4423 -0.0693 O.3 1 LIG1 -0.5060 14 C -0.1568 -7.2805 -1.8270 C.3 1 LIG1 -0.0263 15 O 1.6846 -0.8219 -1.6145 O.3 1 LIG1 -0.3859 16 C 0.3302 -8.3363 -2.8014 C.ar 1 LIG1 -0.0473 17 C 0.5097 -5.9159 -2.0720 C.3 1 LIG1 -0.0338 18 C -0.0372 -4.7791 -1.1854 C.3 1 LIG1 0.0052 19 C 1.4855 -9.0912 -2.5084 C.ar 1 LIG1 -0.0586 20 C 1.9402 -10.0693 -3.4143 C.ar 1 LIG1 -0.0615 21 C 0.3447 -4.9639 0.2970 C.3 1 LIG1 -0.0497 22 C 1.2420 -10.2955 -4.6164 C.ar 1 LIG1 -0.0617 23 C -0.3661 -8.5645 -4.0072 C.ar 1 LIG1 -0.0586 24 C 0.0891 -9.5428 -4.9127 C.ar 1 LIG1 -0.0615 25 H 0.4095 0.2483 0.6105 H 1 LIG1 0.0630 26 H -1.6159 0.3883 -3.1912 H 1 LIG1 0.0622 27 H 0.3047 -3.4592 -2.7110 H 1 LIG1 0.1223 28 H -2.9493 2.3161 -2.4107 H 1 LIG1 0.0654 29 H 0.1337 -2.2353 -0.0319 H 1 LIG1 0.0453 30 H -1.2228 -2.3732 -1.1267 H 1 LIG1 0.0453 31 H 0.1391 -1.1386 -2.8905 H 1 LIG1 0.0656 32 H -0.4909 4.0479 2.8410 H 1 LIG1 0.1453 33 H -0.7439 4.2532 1.1184 H 1 LIG1 0.1453 34 H -2.7322 3.6612 0.8457 H 1 LIG1 0.2922 35 H 0.0400 -7.6300 -0.8136 H 1 LIG1 0.0314 36 H -1.2400 -7.1884 -1.9153 H 1 LIG1 0.0314 37 H 1.8538 -0.8223 -0.6852 H 1 LIG1 0.2103 38 H 0.3523 -5.6502 -3.1187 H 1 LIG1 0.0283 39 H 1.5896 -6.0020 -1.9423 H 1 LIG1 0.0283 40 H -1.1252 -4.7970 -1.2622 H 1 LIG1 0.0458 41 H 0.0064 -5.9251 0.6816 H 1 LIG1 0.0245 42 H 1.4251 -4.9140 0.4364 H 1 LIG1 0.0245 43 H -0.1100 -4.2053 0.9332 H 1 LIG1 0.0245 44 H 2.0266 -8.9207 -1.5891 H 1 LIG1 0.0620 45 H 2.8250 -10.6455 -3.1872 H 1 LIG1 0.0618 46 H 1.5910 -11.0454 -5.3110 H 1 LIG1 0.0618 47 H -1.2498 -7.9892 -4.2417 H 1 LIG1 0.0620 48 H -0.4459 -9.7153 -5.8349 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 1 3 1 5 ar 4 2 4 ar 5 2 25 1 6 3 6 2 7 3 12 am 8 4 11 1 9 4 7 ar 10 5 9 ar 11 5 13 1 12 7 9 ar 13 7 26 1 14 8 10 1 15 8 18 1 16 8 27 1 17 9 28 1 18 10 11 1 19 10 29 1 20 10 30 1 21 11 15 1 22 11 31 1 23 12 32 1 24 12 33 1 25 13 34 1 26 14 17 1 27 14 16 1 28 14 35 1 29 14 36 1 30 15 37 1 31 16 19 ar 32 16 23 ar 33 17 18 1 34 17 38 1 35 17 39 1 36 18 21 1 37 18 40 1 38 19 20 ar 39 19 44 1 40 20 22 ar 41 20 45 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 24 ar 46 22 46 1 47 23 24 ar 48 23 47 1 49 24 48 1 @MOLECULE LABETALOL 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.5145 1.9972 0.4890 C.ar 1 LIG1 0.0781 2 C 0.0069 0.8852 -0.2101 C.ar 1 LIG1 -0.0404 3 C 0.4172 2.8061 1.3491 C.2 1 LIG1 0.2451 4 C -0.8182 0.0900 -1.0325 C.ar 1 LIG1 -0.0170 5 C -1.9018 2.2884 0.3841 C.ar 1 LIG1 0.1290 6 O 1.2542 2.2638 2.0671 O.2 1 LIG1 -0.2703 7 C -2.1887 0.4026 -1.1452 C.ar 1 LIG1 -0.0526 8 N 0.1179 -3.5473 -1.6684 N.3 1 LIG1 -0.3107 9 C -2.7248 1.4942 -0.4386 C.ar 1 LIG1 -0.0191 10 C -0.6361 -2.4244 -1.1097 C.3 1 LIG1 0.0263 11 C -0.2299 -1.0994 -1.7767 C.3 1 LIG1 0.0926 12 N 0.3242 4.1341 1.2363 N.am 1 LIG1 -0.3252 13 O -2.4882 3.3107 1.0786 O.3 1 LIG1 -0.5060 14 C -0.1142 -7.3682 -1.8828 C.3 1 LIG1 -0.0263 15 O -0.6563 -1.1289 -3.1255 O.3 1 LIG1 -0.3859 16 C 0.5746 -8.3589 -2.8023 C.ar 1 LIG1 -0.0473 17 C 0.4479 -5.9451 -2.0408 C.3 1 LIG1 -0.0338 18 C -0.2971 -4.8781 -1.2139 C.3 1 LIG1 0.0052 19 C 1.7501 -9.0162 -2.3818 C.ar 1 LIG1 -0.0586 20 C 2.3921 -9.9335 -3.2364 C.ar 1 LIG1 -0.0615 21 C -0.0685 -5.0528 0.3009 C.3 1 LIG1 -0.0497 22 C 1.8617 -10.1964 -4.5144 C.ar 1 LIG1 -0.0617 23 C 0.0468 -8.6234 -4.0838 C.ar 1 LIG1 -0.0586 24 C 0.6893 -9.5409 -4.9379 C.ar 1 LIG1 -0.0615 25 H 1.0567 0.6434 -0.1213 H 1 LIG1 0.0630 26 H -2.8354 -0.2002 -1.7661 H 1 LIG1 0.0622 27 H 0.0661 -3.5020 -2.6819 H 1 LIG1 0.1223 28 H -3.7790 1.7158 -0.5207 H 1 LIG1 0.0654 29 H -0.4425 -2.3485 -0.0398 H 1 LIG1 0.0453 30 H -1.7088 -2.5858 -1.2253 H 1 LIG1 0.0453 31 H 0.8576 -1.0092 -1.7739 H 1 LIG1 0.0656 32 H 0.9465 4.7226 1.7711 H 1 LIG1 0.1453 33 H -0.3360 4.5414 0.5895 H 1 LIG1 0.1453 34 H -1.9077 3.7207 1.7019 H 1 LIG1 0.2922 35 H -0.0026 -7.7159 -0.8560 H 1 LIG1 0.0314 36 H -1.1843 -7.3728 -2.0941 H 1 LIG1 0.0314 37 H -0.3479 -0.3441 -3.5522 H 1 LIG1 0.2103 38 H 0.3854 -5.6762 -3.0966 H 1 LIG1 0.0283 39 H 1.5097 -5.9357 -1.7899 H 1 LIG1 0.0283 40 H -1.3634 -4.9931 -1.4132 H 1 LIG1 0.0458 41 H -0.3592 -6.0467 0.6385 H 1 LIG1 0.0245 42 H 0.9804 -4.9087 0.5621 H 1 LIG1 0.0245 43 H -0.6587 -4.3484 0.8861 H 1 LIG1 0.0245 44 H 2.1630 -8.8171 -1.4036 H 1 LIG1 0.0620 45 H 3.2919 -10.4351 -2.9117 H 1 LIG1 0.0618 46 H 2.3543 -10.8996 -5.1696 H 1 LIG1 0.0618 47 H -0.8509 -8.1225 -4.4157 H 1 LIG1 0.0620 48 H 0.2829 -9.7414 -5.9183 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 1 3 1 5 ar 4 2 4 ar 5 2 25 1 6 3 6 2 7 3 12 am 8 4 11 1 9 4 7 ar 10 5 9 ar 11 5 13 1 12 7 9 ar 13 7 26 1 14 8 10 1 15 8 18 1 16 8 27 1 17 9 28 1 18 10 11 1 19 10 29 1 20 10 30 1 21 11 15 1 22 11 31 1 23 12 32 1 24 12 33 1 25 13 34 1 26 14 17 1 27 14 16 1 28 14 35 1 29 14 36 1 30 15 37 1 31 16 19 ar 32 16 23 ar 33 17 18 1 34 17 38 1 35 17 39 1 36 18 21 1 37 18 40 1 38 19 20 ar 39 19 44 1 40 20 22 ar 41 20 45 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 24 ar 46 22 46 1 47 23 24 ar 48 23 47 1 49 24 48 1 @MOLECULE LABETALOL 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3419 1.8887 0.4411 C.ar 1 LIG1 0.0781 2 C 0.0771 0.7265 -0.2446 C.ar 1 LIG1 -0.0404 3 C 0.4496 2.3410 1.6375 C.2 1 LIG1 0.2451 4 C -0.6252 0.2536 -1.3742 C.ar 1 LIG1 -0.0170 5 C -1.4701 2.6050 -0.0431 C.ar 1 LIG1 0.1290 6 O 1.6784 2.3193 1.6338 O.2 1 LIG1 -0.2703 7 C -1.7590 0.9573 -1.8268 C.ar 1 LIG1 -0.0526 8 N -0.2062 -3.4813 -2.0093 N.3 1 LIG1 -0.3107 9 C -2.1743 2.1277 -1.1662 C.ar 1 LIG1 -0.0191 10 C -0.3993 -2.2589 -1.2283 C.3 1 LIG1 0.0263 11 C -0.1737 -1.0079 -2.0949 C.3 1 LIG1 0.0926 12 N -0.2561 2.6992 2.7138 N.am 1 LIG1 -0.3252 13 O -1.8969 3.7708 0.5313 O.3 1 LIG1 -0.5060 14 C 0.4903 -7.2079 -1.4359 C.3 1 LIG1 -0.0263 15 O 1.1963 -0.9406 -2.4406 O.3 1 LIG1 -0.3859 16 C 1.0025 -8.2827 -2.3759 C.ar 1 LIG1 -0.0473 17 C 0.1804 -5.8940 -2.1735 C.3 1 LIG1 -0.0338 18 C -0.2322 -4.7332 -1.2464 C.3 1 LIG1 0.0052 19 C 2.3886 -8.4373 -2.5894 C.ar 1 LIG1 -0.0586 20 C 2.8627 -9.4335 -3.4652 C.ar 1 LIG1 -0.0615 21 C -1.6110 -4.9691 -0.5980 C.3 1 LIG1 -0.0497 22 C 1.9531 -10.2778 -4.1310 C.ar 1 LIG1 -0.0617 23 C 0.0940 -9.1293 -3.0456 C.ar 1 LIG1 -0.0586 24 C 0.5688 -10.1252 -3.9213 C.ar 1 LIG1 -0.0615 25 H 0.9423 0.1829 0.1074 H 1 LIG1 0.0630 26 H -2.3105 0.6087 -2.6877 H 1 LIG1 0.0622 27 H 0.6663 -3.4112 -2.5247 H 1 LIG1 0.1223 28 H -3.0350 2.6687 -1.5319 H 1 LIG1 0.0654 29 H 0.2692 -2.2437 -0.3665 H 1 LIG1 0.0453 30 H -1.4164 -2.2319 -0.8373 H 1 LIG1 0.0453 31 H -0.7433 -1.1012 -3.0210 H 1 LIG1 0.0656 32 H 0.2281 2.9838 3.5530 H 1 LIG1 0.1453 33 H -1.2645 2.6453 2.6979 H 1 LIG1 0.1453 34 H -1.3090 4.0978 1.1952 H 1 LIG1 0.2922 35 H 1.2343 -7.0329 -0.6576 H 1 LIG1 0.0314 36 H -0.3985 -7.5864 -0.9313 H 1 LIG1 0.0314 37 H 1.7032 -0.8739 -1.6462 H 1 LIG1 0.2103 38 H -0.5932 -6.0637 -2.9240 H 1 LIG1 0.0283 39 H 1.0755 -5.6008 -2.7245 H 1 LIG1 0.0283 40 H 0.5116 -4.6675 -0.4511 H 1 LIG1 0.0458 41 H -1.6388 -5.9063 -0.0438 H 1 LIG1 0.0245 42 H -1.8649 -4.1861 0.1159 H 1 LIG1 0.0245 43 H -2.4006 -5.0059 -1.3492 H 1 LIG1 0.0245 44 H 3.0916 -7.7916 -2.0836 H 1 LIG1 0.0620 45 H 3.9244 -9.5494 -3.6267 H 1 LIG1 0.0618 46 H 2.3169 -11.0413 -4.8027 H 1 LIG1 0.0618 47 H -0.9690 -9.0157 -2.8906 H 1 LIG1 0.0620 48 H -0.1292 -10.7717 -4.4326 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 1 3 1 5 ar 4 2 4 ar 5 2 25 1 6 3 6 2 7 3 12 am 8 4 11 1 9 4 7 ar 10 5 9 ar 11 5 13 1 12 7 9 ar 13 7 26 1 14 8 10 1 15 8 18 1 16 8 27 1 17 9 28 1 18 10 11 1 19 10 29 1 20 10 30 1 21 11 15 1 22 11 31 1 23 12 32 1 24 12 33 1 25 13 34 1 26 14 17 1 27 14 16 1 28 14 35 1 29 14 36 1 30 15 37 1 31 16 19 ar 32 16 23 ar 33 17 18 1 34 17 38 1 35 17 39 1 36 18 21 1 37 18 40 1 38 19 20 ar 39 19 44 1 40 20 22 ar 41 20 45 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 24 ar 46 22 46 1 47 23 24 ar 48 23 47 1 49 24 48 1 @MOLECULE LABETALOL 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0346 2.0714 -0.2293 C.ar 1 LIG1 0.0781 2 C -0.2847 0.8550 -0.9039 C.ar 1 LIG1 -0.0404 3 C 0.8700 3.0811 -0.8810 C.2 1 LIG1 0.2451 4 C -1.1248 -0.1293 -0.3427 C.ar 1 LIG1 -0.0170 5 C -0.6144 2.2811 1.0514 C.ar 1 LIG1 0.1290 6 O 1.9066 2.7378 -1.4449 O.2 1 LIG1 -0.2703 7 C -1.7117 0.1004 0.9188 C.ar 1 LIG1 -0.0526 8 N -0.6032 -3.7787 -1.3099 N.3 1 LIG1 -0.3107 9 C -1.4547 1.2980 1.6102 C.ar 1 LIG1 -0.0191 10 C -0.6130 -2.5965 -0.4448 C.3 1 LIG1 0.0263 11 C -1.3800 -1.4289 -1.0914 C.3 1 LIG1 0.0926 12 N 0.4498 4.3492 -0.8665 N.am 1 LIG1 -0.3252 13 O -0.3686 3.4065 1.7891 O.3 1 LIG1 -0.5060 14 C 1.3703 -7.0376 -1.7424 C.3 1 LIG1 -0.0263 15 O -2.7580 -1.7471 -1.1108 O.3 1 LIG1 -0.3859 16 C 1.4715 -7.9932 -2.9163 C.ar 1 LIG1 -0.0473 17 C 0.2929 -5.9621 -1.9634 C.3 1 LIG1 -0.0338 18 C 0.2307 -4.8947 -0.8525 C.3 1 LIG1 0.0052 19 C 2.3859 -7.7404 -3.9606 C.ar 1 LIG1 -0.0586 20 C 2.4764 -8.6268 -5.0517 C.ar 1 LIG1 -0.0615 21 C -0.2850 -5.4732 0.4805 C.3 1 LIG1 -0.0497 22 C 1.6528 -9.7681 -5.1028 C.ar 1 LIG1 -0.0617 23 C 0.6470 -9.1367 -2.9714 C.ar 1 LIG1 -0.0586 24 C 0.7379 -10.0227 -4.0628 C.ar 1 LIG1 -0.0615 25 H 0.1674 0.6779 -1.8696 H 1 LIG1 0.0630 26 H -2.3530 -0.6459 1.3646 H 1 LIG1 0.0622 27 H -0.3309 -3.5109 -2.2502 H 1 LIG1 0.1223 28 H -1.8978 1.4572 2.5825 H 1 LIG1 0.0654 29 H 0.4163 -2.2810 -0.2687 H 1 LIG1 0.0453 30 H -1.0415 -2.8228 0.5315 H 1 LIG1 0.0453 31 H -1.0531 -1.3050 -2.1250 H 1 LIG1 0.0656 32 H 1.0066 5.0620 -1.3152 H 1 LIG1 0.1453 33 H -0.4382 4.5826 -0.4456 H 1 LIG1 0.1453 34 H 0.2965 3.9628 1.4127 H 1 LIG1 0.2922 35 H 2.3412 -6.5666 -1.5832 H 1 LIG1 0.0314 36 H 1.1591 -7.6170 -0.8438 H 1 LIG1 0.0314 37 H -3.2159 -1.0637 -1.5754 H 1 LIG1 0.2103 38 H -0.6838 -6.4341 -2.0806 H 1 LIG1 0.0283 39 H 0.5042 -5.4674 -2.9128 H 1 LIG1 0.0283 40 H 1.2450 -4.5254 -0.6945 H 1 LIG1 0.0458 41 H 0.3201 -6.3155 0.8133 H 1 LIG1 0.0245 42 H -0.2512 -4.7387 1.2843 H 1 LIG1 0.0245 43 H -1.3143 -5.8215 0.3886 H 1 LIG1 0.0245 44 H 3.0191 -6.8658 -3.9287 H 1 LIG1 0.0620 45 H 3.1773 -8.4307 -5.8497 H 1 LIG1 0.0618 46 H 1.7222 -10.4474 -5.9397 H 1 LIG1 0.0618 47 H -0.0583 -9.3362 -2.1778 H 1 LIG1 0.0620 48 H 0.1053 -10.8972 -4.1022 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 1 3 1 5 ar 4 2 4 ar 5 2 25 1 6 3 6 2 7 3 12 am 8 4 11 1 9 4 7 ar 10 5 9 ar 11 5 13 1 12 7 9 ar 13 7 26 1 14 8 10 1 15 8 18 1 16 8 27 1 17 9 28 1 18 10 11 1 19 10 29 1 20 10 30 1 21 11 15 1 22 11 31 1 23 12 32 1 24 12 33 1 25 13 34 1 26 14 17 1 27 14 16 1 28 14 35 1 29 14 36 1 30 15 37 1 31 16 19 ar 32 16 23 ar 33 17 18 1 34 17 38 1 35 17 39 1 36 18 21 1 37 18 40 1 38 19 20 ar 39 19 44 1 40 20 22 ar 41 20 45 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 24 ar 46 22 46 1 47 23 24 ar 48 23 47 1 49 24 48 1 @MOLECULE MILNACIPRAN 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1639 1.5253 0.5759 C.2 1 LIG1 0.2264 2 N -0.5031 0.7915 1.5073 N.am 1 LIG1 -0.3013 3 O 1.0238 1.0190 -0.1479 O.2 1 LIG1 -0.2746 4 C -0.1503 2.9937 0.4436 C.3 1 LIG1 0.0763 5 C -0.1257 -0.6067 1.7672 C.3 1 LIG1 0.0118 6 C -1.6091 1.2721 2.3487 C.3 1 LIG1 0.0118 7 C 1.0747 3.8799 0.1909 C.3 1 LIG1 -0.0094 8 C 0.4132 3.8905 1.5381 C.3 1 LIG1 -0.0294 9 C -1.4279 3.3503 -0.2794 C.ar 1 LIG1 -0.0321 10 C 1.1301 -0.7048 2.6470 C.3 1 LIG1 -0.0493 11 C -2.9756 0.9294 1.7346 C.3 1 LIG1 -0.0493 12 C 0.9982 5.0905 -0.7214 C.3 1 LIG1 -0.0028 13 C -1.6003 2.9732 -1.6304 C.ar 1 LIG1 -0.0576 14 C -2.4646 4.0671 0.3617 C.ar 1 LIG1 -0.0576 15 N 2.1961 5.8945 -0.5836 N.3 1 LIG1 -0.3297 16 C -2.7817 3.2978 -2.3242 C.ar 1 LIG1 -0.0615 17 C -3.6476 4.3925 -0.3294 C.ar 1 LIG1 -0.0615 18 C -3.8074 4.0077 -1.6733 C.ar 1 LIG1 -0.0617 19 H -0.9441 -1.1391 2.2535 H 1 LIG1 0.0462 20 H 0.0368 -1.1363 0.8268 H 1 LIG1 0.0462 21 H -1.5360 0.8201 3.3389 H 1 LIG1 0.0462 22 H -1.5461 2.3425 2.5343 H 1 LIG1 0.0462 23 H 2.0427 3.3809 0.1547 H 1 LIG1 0.0327 24 H -0.1473 4.7787 1.8210 H 1 LIG1 0.0282 25 H 0.9716 3.4288 2.3508 H 1 LIG1 0.0282 26 H 1.3788 -1.7466 2.8496 H 1 LIG1 0.0245 27 H 1.9951 -0.2480 2.1654 H 1 LIG1 0.0245 28 H 0.9788 -0.2076 3.6055 H 1 LIG1 0.0245 29 H -3.7845 1.3381 2.3403 H 1 LIG1 0.0245 30 H -3.0824 1.3280 0.7266 H 1 LIG1 0.0245 31 H -3.1221 -0.1492 1.6753 H 1 LIG1 0.0245 32 H 0.9080 4.7577 -1.7557 H 1 LIG1 0.0425 33 H 0.1191 5.6904 -0.4839 H 1 LIG1 0.0425 34 H -0.8186 2.4299 -2.1414 H 1 LIG1 0.0621 35 H -2.3651 4.3660 1.3942 H 1 LIG1 0.0621 36 H 2.1257 6.7150 -1.1685 H 1 LIG1 0.1182 37 H 2.2779 6.2245 0.3675 H 1 LIG1 0.1182 38 H -2.9002 3.0022 -3.3563 H 1 LIG1 0.0618 39 H -4.4336 4.9368 0.1731 H 1 LIG1 0.0618 40 H -4.7145 4.2570 -2.2039 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 19 1 11 5 20 1 12 6 11 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 12 1 17 7 23 1 18 8 24 1 19 8 25 1 20 9 13 ar 21 9 14 ar 22 10 26 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 12 33 1 31 13 16 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 36 1 36 15 37 1 37 16 18 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 40 1 @MOLECULE MILNACIPRAN 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1586 2.2519 1.2301 C.2 1 LIG1 0.2264 2 N -0.2348 0.9519 1.3146 N.am 1 LIG1 -0.3013 3 O 0.8201 2.7781 2.1270 O.2 1 LIG1 -0.2746 4 C -0.3352 3.0865 0.0712 C.3 1 LIG1 0.0763 5 C -0.0079 0.1840 2.5495 C.3 1 LIG1 0.0118 6 C -0.9130 0.1826 0.2600 C.3 1 LIG1 0.0118 7 C 0.6308 4.1224 -0.5249 C.3 1 LIG1 -0.0094 8 C 0.3444 2.8540 -1.2717 C.3 1 LIG1 -0.0294 9 C -1.7708 3.5447 0.1744 C.ar 1 LIG1 -0.0321 10 C -1.0353 0.5375 3.6362 C.3 1 LIG1 -0.0493 11 C 0.0758 -0.6590 -0.5613 C.3 1 LIG1 -0.0493 12 C 2.0319 4.4016 -0.0042 C.3 1 LIG1 -0.0028 13 C -2.7404 3.1729 -0.7851 C.ar 1 LIG1 -0.0576 14 C -2.1643 4.3813 1.2436 C.ar 1 LIG1 -0.0576 15 N 2.7535 5.2346 -0.9454 N.3 1 LIG1 -0.3297 16 C -4.0725 3.6158 -0.6715 C.ar 1 LIG1 -0.0615 17 C -3.4952 4.8261 1.3602 C.ar 1 LIG1 -0.0615 18 C -4.4515 4.4421 0.4024 C.ar 1 LIG1 -0.0617 19 H -0.0580 -0.8871 2.3496 H 1 LIG1 0.0462 20 H 1.0032 0.3551 2.9229 H 1 LIG1 0.0462 21 H -1.6569 -0.4738 0.7139 H 1 LIG1 0.0462 22 H -1.4822 0.8165 -0.4132 H 1 LIG1 0.0462 23 H 0.1408 5.0211 -0.8975 H 1 LIG1 0.0327 24 H 1.1702 2.1492 -1.3310 H 1 LIG1 0.0282 25 H -0.2577 2.9230 -2.1746 H 1 LIG1 0.0282 26 H -0.8693 -0.0593 4.5331 H 1 LIG1 0.0245 27 H -0.9721 1.5874 3.9235 H 1 LIG1 0.0245 28 H -2.0523 0.3452 3.2932 H 1 LIG1 0.0245 29 H -0.4473 -1.2139 -1.3403 H 1 LIG1 0.0245 30 H 0.8315 -0.0450 -1.0471 H 1 LIG1 0.0245 31 H 0.5950 -1.3849 0.0647 H 1 LIG1 0.0245 32 H 1.9662 4.9221 0.9516 H 1 LIG1 0.0425 33 H 2.5752 3.4695 0.1544 H 1 LIG1 0.0425 34 H -2.4714 2.5412 -1.6182 H 1 LIG1 0.0621 35 H -1.4387 4.6860 1.9840 H 1 LIG1 0.0621 36 H 3.6930 5.3933 -0.6098 H 1 LIG1 0.1182 37 H 2.8405 4.7541 -1.8297 H 1 LIG1 0.1182 38 H -4.8036 3.3218 -1.4101 H 1 LIG1 0.0618 39 H -3.7814 5.4630 2.1842 H 1 LIG1 0.0618 40 H -5.4728 4.7825 0.4899 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 19 1 11 5 20 1 12 6 11 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 12 1 17 7 23 1 18 8 24 1 19 8 25 1 20 9 13 ar 21 9 14 ar 22 10 26 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 12 33 1 31 13 16 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 36 1 36 15 37 1 37 16 18 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 40 1 @MOLECULE MILNACIPRAN 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0809 1.7256 0.4524 C.2 1 LIG1 0.2264 2 N -0.4201 0.9645 1.4626 N.am 1 LIG1 -0.3013 3 O 0.8829 1.2621 -0.3606 O.2 1 LIG1 -0.2746 4 C -0.3619 3.1651 0.3375 C.3 1 LIG1 0.0763 5 C 0.1176 -0.3805 1.7213 C.3 1 LIG1 0.0118 6 C -1.5080 1.3523 2.3731 C.3 1 LIG1 0.0118 7 C 0.7238 4.2131 0.0468 C.3 1 LIG1 -0.0094 8 C 0.1435 4.1046 1.4256 C.3 1 LIG1 -0.0294 9 C -1.6814 3.3954 -0.3547 C.ar 1 LIG1 -0.0321 10 C 1.4563 -0.3227 2.4730 C.3 1 LIG1 -0.0493 11 C -2.8704 0.8607 1.8601 C.3 1 LIG1 -0.0493 12 C 2.1928 3.8967 -0.1876 C.3 1 LIG1 -0.0028 13 C -1.8301 3.0539 -1.7176 C.ar 1 LIG1 -0.0576 14 C -2.7820 3.9637 0.3266 C.ar 1 LIG1 -0.0576 15 N 2.9729 5.1181 -0.1727 N.3 1 LIG1 -0.3297 16 C -3.0528 3.2644 -2.3835 C.ar 1 LIG1 -0.0615 17 C -4.0064 4.1747 -0.3364 C.ar 1 LIG1 -0.0615 18 C -4.1431 3.8244 -1.6923 C.ar 1 LIG1 -0.0617 19 H -0.5918 -0.9717 2.3020 H 1 LIG1 0.0462 20 H 0.2400 -0.9273 0.7848 H 1 LIG1 0.0462 21 H -1.3223 0.9337 3.3633 H 1 LIG1 0.0462 22 H -1.5458 2.4270 2.5362 H 1 LIG1 0.0462 23 H 0.3777 5.0510 -0.5569 H 1 LIG1 0.0327 24 H -0.5095 4.9070 1.7612 H 1 LIG1 0.0282 25 H 0.7933 3.6968 2.1983 H 1 LIG1 0.0282 26 H 1.8272 -1.3268 2.6785 H 1 LIG1 0.0245 27 H 2.2197 0.1980 1.8943 H 1 LIG1 0.0245 28 H 1.3492 0.1934 3.4275 H 1 LIG1 0.0245 29 H -3.6744 1.1979 2.5143 H 1 LIG1 0.0245 30 H -3.0837 1.2263 0.8564 H 1 LIG1 0.0245 31 H -2.9092 -0.2282 1.8255 H 1 LIG1 0.0245 32 H 2.5653 3.2136 0.5764 H 1 LIG1 0.0425 33 H 2.3080 3.4139 -1.1584 H 1 LIG1 0.0425 34 H -0.9990 2.6251 -2.2588 H 1 LIG1 0.0621 35 H -2.6983 4.2346 1.3683 H 1 LIG1 0.0621 36 H 3.9389 4.9077 -0.3800 H 1 LIG1 0.1182 37 H 2.6506 5.7382 -0.9020 H 1 LIG1 0.1182 38 H -3.1535 2.9965 -3.4249 H 1 LIG1 0.0618 39 H -4.8413 4.6053 0.1967 H 1 LIG1 0.0618 40 H -5.0818 3.9860 -2.2015 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 19 1 11 5 20 1 12 6 11 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 12 1 17 7 23 1 18 8 24 1 19 8 25 1 20 9 13 ar 21 9 14 ar 22 10 26 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 12 33 1 31 13 16 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 36 1 36 15 37 1 37 16 18 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 40 1 @MOLECULE MILNACIPRAN 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2551 1.9738 1.2867 C.2 1 LIG1 0.2264 2 N -0.3366 0.7503 1.3498 N.am 1 LIG1 -0.3013 3 O 1.0304 2.3592 2.1643 O.2 1 LIG1 -0.2746 4 C -0.1258 2.9101 0.1678 C.3 1 LIG1 0.0763 5 C -0.1949 -0.0848 2.5529 C.3 1 LIG1 0.0118 6 C -1.1398 0.1249 0.2879 C.3 1 LIG1 0.0118 7 C 1.0080 3.8270 -0.3057 C.3 1 LIG1 -0.0094 8 C 0.5662 2.6830 -1.1693 C.3 1 LIG1 -0.0294 9 C -1.5088 3.5193 0.2540 C.ar 1 LIG1 -0.0321 10 C -1.1278 0.3824 3.6808 C.3 1 LIG1 -0.0493 11 C -0.2902 -0.7884 -0.6082 C.3 1 LIG1 -0.0493 12 C 0.7420 5.2624 -0.7219 C.3 1 LIG1 -0.0028 13 C -2.4589 3.3571 -0.7809 C.ar 1 LIG1 -0.0576 14 C -1.8687 4.2857 1.3862 C.ar 1 LIG1 -0.0576 15 N 1.9170 5.8240 -1.3578 N.3 1 LIG1 -0.3297 16 C -3.7376 3.9390 -0.6828 C.ar 1 LIG1 -0.0615 17 C -3.1462 4.8691 1.4874 C.ar 1 LIG1 -0.0615 18 C -4.0828 4.6954 0.4522 C.ar 1 LIG1 -0.0617 19 H -0.4104 -1.1290 2.3222 H 1 LIG1 0.0462 20 H 0.8399 -0.0801 2.8996 H 1 LIG1 0.0462 21 H -1.9450 -0.4575 0.7382 H 1 LIG1 0.0462 22 H -1.6470 0.8569 -0.3329 H 1 LIG1 0.0462 23 H 1.9775 3.6961 0.1740 H 1 LIG1 0.0327 24 H 1.2867 1.8740 -1.2644 H 1 LIG1 0.0282 25 H 0.0223 2.9152 -2.0820 H 1 LIG1 0.0282 26 H -1.0297 -0.2616 4.5547 H 1 LIG1 0.0245 27 H -0.8990 1.4010 3.9952 H 1 LIG1 0.0245 28 H -2.1709 0.3561 3.3644 H 1 LIG1 0.0245 29 H -0.9056 -1.2474 -1.3820 H 1 LIG1 0.0245 30 H 0.5089 -0.2424 -1.1060 H 1 LIG1 0.0245 31 H 0.1681 -1.5932 -0.0332 H 1 LIG1 0.0245 32 H -0.1072 5.3100 -1.4044 H 1 LIG1 0.0425 33 H 0.4963 5.8532 0.1609 H 1 LIG1 0.0425 34 H -2.2167 2.7790 -1.6599 H 1 LIG1 0.0621 35 H -1.1578 4.4305 2.1868 H 1 LIG1 0.0621 36 H 1.7511 6.7942 -1.5852 H 1 LIG1 0.1182 37 H 2.6947 5.8082 -0.7134 H 1 LIG1 0.1182 38 H -4.4541 3.8044 -1.4797 H 1 LIG1 0.0618 39 H -3.4064 5.4509 2.3593 H 1 LIG1 0.0618 40 H -5.0632 5.1422 0.5279 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 19 1 11 5 20 1 12 6 11 1 13 6 21 1 14 6 22 1 15 7 8 1 16 7 12 1 17 7 23 1 18 8 24 1 19 8 25 1 20 9 13 ar 21 9 14 ar 22 10 26 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 11 31 1 28 12 15 1 29 12 32 1 30 12 33 1 31 13 16 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 36 1 36 15 37 1 37 16 18 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 40 1 @MOLECULE MEFLOQUINE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.1340 0.6156 -3.8879 F 1 LIG1 -0.1644 2 F 2.3968 1.1927 -5.0500 F 1 LIG1 -0.1644 3 F 2.8737 2.2407 -3.2193 F 1 LIG1 -0.1644 4 F 1.5085 -3.0186 -5.8133 F 1 LIG1 -0.1658 5 F 3.2574 -3.5886 -4.6571 F 1 LIG1 -0.1658 6 F 1.7812 -5.0633 -5.1927 F 1 LIG1 -0.1658 7 O -0.4126 1.1599 0.2079 O.3 1 LIG1 -0.3856 8 N -0.2495 -0.5453 2.5514 N.3 1 LIG1 -0.3106 9 N 1.9702 -1.2032 -3.5785 N.ar 1 LIG1 -0.2421 10 C 0.6032 -0.6958 1.3618 C.3 1 LIG1 0.0378 11 C 1.9717 -0.0042 1.5701 C.3 1 LIG1 -0.0348 12 C -0.1539 -0.2280 0.0943 C.3 1 LIG1 0.0961 13 C 2.6595 -0.5101 2.8450 C.3 1 LIG1 -0.0504 14 C 1.7195 -0.3407 4.0448 C.3 1 LIG1 -0.0404 15 C 0.3715 -1.0333 3.7865 C.3 1 LIG1 -0.0038 16 C 0.5832 -0.5975 -1.1991 C.ar 1 LIG1 -0.0065 17 C 0.5339 -1.9063 -1.7580 C.ar 1 LIG1 0.0066 18 C 1.3536 0.3802 -1.8654 C.ar 1 LIG1 -0.0254 19 C 1.2490 -2.1702 -2.9667 C.ar 1 LIG1 0.0836 20 C 2.0282 0.0350 -3.0502 C.ar 1 LIG1 0.1446 21 C -0.2028 -2.9449 -1.1399 C.ar 1 LIG1 -0.0522 22 C 1.1991 -3.4748 -3.5285 C.ar 1 LIG1 0.0807 23 C -0.2421 -4.2285 -1.7047 C.ar 1 LIG1 -0.0605 24 C 0.4538 -4.4919 -2.8933 C.ar 1 LIG1 -0.0480 25 C 2.8744 1.0467 -3.8136 C.3 1 LIG1 0.4342 26 C 1.9500 -3.7932 -4.8218 C.3 1 LIG1 0.4194 27 H 0.8046 -1.7604 1.2384 H 1 LIG1 0.0489 28 H 2.6231 -0.1845 0.7148 H 1 LIG1 0.0281 29 H 1.8423 1.0767 1.6368 H 1 LIG1 0.0281 30 H -1.1401 -0.6911 0.0655 H 1 LIG1 0.0659 31 H 2.9248 -1.5617 2.7290 H 1 LIG1 0.0266 32 H 3.5902 0.0323 3.0133 H 1 LIG1 0.0266 33 H 2.1828 -0.7501 4.9429 H 1 LIG1 0.0277 34 H 1.5554 0.7206 4.2367 H 1 LIG1 0.0277 35 H -1.1311 -1.0263 2.4023 H 1 LIG1 0.1223 36 H -0.2975 -0.8625 4.6302 H 1 LIG1 0.0424 37 H 0.5207 -2.1120 3.7238 H 1 LIG1 0.0424 38 H 1.4303 1.3829 -1.4715 H 1 LIG1 0.0642 39 H -0.7901 1.3133 1.0613 H 1 LIG1 0.2103 40 H -0.7486 -2.7891 -0.2230 H 1 LIG1 0.0624 41 H -0.8074 -5.0140 -1.2243 H 1 LIG1 0.0618 42 H 0.4085 -5.4874 -3.3094 H 1 LIG1 0.0624 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 7 39 1 8 7 12 1 9 8 10 1 10 8 15 1 11 8 35 1 12 9 19 ar 13 9 20 ar 14 10 11 1 15 10 12 1 16 10 27 1 17 11 13 1 18 11 28 1 19 11 29 1 20 12 16 1 21 12 30 1 22 13 14 1 23 13 31 1 24 13 32 1 25 14 15 1 26 14 33 1 27 14 34 1 28 15 36 1 29 15 37 1 30 16 17 ar 31 16 18 ar 32 17 19 ar 33 17 21 ar 34 18 20 ar 35 18 38 1 36 19 22 ar 37 20 25 1 38 21 23 ar 39 21 40 1 40 22 24 ar 41 22 26 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE MEFLOQUINE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.4522 0.2627 -3.6994 F 1 LIG1 -0.1644 2 F 2.8474 1.0359 -4.9357 F 1 LIG1 -0.1644 3 F 3.3609 2.0246 -3.0818 F 1 LIG1 -0.1644 4 F 1.5200 -3.0440 -5.7469 F 1 LIG1 -0.1658 5 F 3.1395 -3.8058 -4.5150 F 1 LIG1 -0.1658 6 F 1.5325 -5.1054 -5.1224 F 1 LIG1 -0.1658 7 O -0.4873 1.3275 -0.0844 O.3 1 LIG1 -0.3856 8 N -0.0645 0.1398 2.5452 N.3 1 LIG1 -0.3106 9 N 2.0802 -1.2914 -3.4900 N.ar 1 LIG1 -0.2421 10 C 0.7749 -0.1139 1.3615 C.3 1 LIG1 0.0378 11 C 1.5185 -1.4632 1.5219 C.3 1 LIG1 -0.0348 12 C -0.0798 -0.0206 0.0684 C.3 1 LIG1 0.0961 13 C 2.3215 -1.5137 2.8284 C.3 1 LIG1 -0.0504 14 C 1.4004 -1.2143 4.0156 C.3 1 LIG1 -0.0404 15 C 0.6725 0.1228 3.8123 C.3 1 LIG1 -0.0038 16 C 0.6608 -0.5178 -1.1804 C.ar 1 LIG1 -0.0065 17 C 0.4893 -1.8193 -1.7372 C.ar 1 LIG1 0.0066 18 C 1.5727 0.3583 -1.8062 C.ar 1 LIG1 -0.0254 19 C 1.2258 -2.1668 -2.9128 C.ar 1 LIG1 0.0836 20 C 2.2578 -0.0668 -2.9578 C.ar 1 LIG1 0.1446 21 C -0.3780 -2.7742 -1.1529 C.ar 1 LIG1 -0.0522 22 C 1.0581 -3.4595 -3.4797 C.ar 1 LIG1 0.0807 23 C -0.5313 -4.0475 -1.7214 C.ar 1 LIG1 -0.0605 24 C 0.1800 -4.3877 -2.8804 C.ar 1 LIG1 -0.0480 25 C 3.2492 0.8376 -3.6798 C.3 1 LIG1 0.4342 26 C 1.8263 -3.8620 -4.7392 C.3 1 LIG1 0.4194 27 H 1.5428 0.6594 1.3024 H 1 LIG1 0.0489 28 H 0.8012 -2.2845 1.5078 H 1 LIG1 0.0281 29 H 2.2016 -1.6316 0.6892 H 1 LIG1 0.0281 30 H -1.0076 -0.5717 0.1999 H 1 LIG1 0.0659 31 H 2.7876 -2.4920 2.9485 H 1 LIG1 0.0266 32 H 3.1297 -0.7821 2.7936 H 1 LIG1 0.0266 33 H 0.6699 -2.0168 4.1271 H 1 LIG1 0.0277 34 H 1.9776 -1.1889 4.9402 H 1 LIG1 0.0277 35 H -0.5290 1.0360 2.4457 H 1 LIG1 0.1223 36 H 1.3947 0.9399 3.8308 H 1 LIG1 0.0424 37 H -0.0131 0.2976 4.6418 H 1 LIG1 0.0424 38 H 1.7388 1.3477 -1.4058 H 1 LIG1 0.0642 39 H -1.0455 1.5562 0.6419 H 1 LIG1 0.2103 40 H -0.9384 -2.5719 -0.2552 H 1 LIG1 0.0624 41 H -1.1958 -4.7668 -1.2650 H 1 LIG1 0.0618 42 H 0.0449 -5.3736 -3.2997 H 1 LIG1 0.0624 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 7 39 1 8 7 12 1 9 8 10 1 10 8 15 1 11 8 35 1 12 9 19 ar 13 9 20 ar 14 10 11 1 15 10 12 1 16 10 27 1 17 11 13 1 18 11 28 1 19 11 29 1 20 12 16 1 21 12 30 1 22 13 14 1 23 13 31 1 24 13 32 1 25 14 15 1 26 14 33 1 27 14 34 1 28 15 36 1 29 15 37 1 30 16 17 ar 31 16 18 ar 32 17 19 ar 33 17 21 ar 34 18 20 ar 35 18 38 1 36 19 22 ar 37 20 25 1 38 21 23 ar 39 21 40 1 40 22 24 ar 41 22 26 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE MEFLOQUINE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.2197 0.7575 -3.8493 F 1 LIG1 -0.1644 2 F 2.4917 1.3258 -5.0296 F 1 LIG1 -0.1644 3 F 2.9583 2.3928 -3.2073 F 1 LIG1 -0.1644 4 F 1.5986 -2.8795 -5.7589 F 1 LIG1 -0.1658 5 F 3.3334 -3.4476 -4.5806 F 1 LIG1 -0.1658 6 F 1.8568 -4.9204 -5.1199 F 1 LIG1 -0.1658 7 O -1.4509 -0.2192 0.0667 O.3 1 LIG1 -0.3856 8 N -0.0049 0.0982 2.5894 N.3 1 LIG1 -0.3106 9 N 2.0466 -1.0513 -3.5346 N.ar 1 LIG1 -0.2421 10 C 0.5315 -0.6048 1.4146 C.3 1 LIG1 0.0378 11 C 2.0787 -0.5977 1.4546 C.3 1 LIG1 -0.0348 12 C -0.0565 0.0166 0.1201 C.3 1 LIG1 0.0961 13 C 2.6070 -1.1811 2.7726 C.3 1 LIG1 -0.0504 14 C 1.9838 -0.4393 3.9610 C.3 1 LIG1 -0.0404 15 C 0.4499 -0.4526 3.8687 C.3 1 LIG1 -0.0038 16 C 0.6536 -0.4165 -1.1683 C.ar 1 LIG1 -0.0065 17 C 0.5913 -1.7309 -1.7186 C.ar 1 LIG1 0.0066 18 C 1.4274 0.5509 -1.8414 C.ar 1 LIG1 -0.0254 19 C 1.3152 -2.0087 -2.9198 C.ar 1 LIG1 0.0836 20 C 2.1065 0.1918 -3.0193 C.ar 1 LIG1 0.1446 21 C -0.1618 -2.7616 -1.1077 C.ar 1 LIG1 -0.0522 22 C 1.2640 -3.3168 -3.4739 C.ar 1 LIG1 0.0807 23 C -0.2040 -4.0485 -1.6643 C.ar 1 LIG1 -0.0605 24 C 0.5057 -4.3252 -2.8412 C.ar 1 LIG1 -0.0480 25 C 2.9607 1.1923 -3.7886 C.3 1 LIG1 0.4342 26 C 2.0269 -3.6482 -4.7570 C.3 1 LIG1 0.4194 27 H 0.2235 -1.6484 1.4682 H 1 LIG1 0.0489 28 H 2.4896 -1.1770 0.6276 H 1 LIG1 0.0281 29 H 2.4460 0.4222 1.3318 H 1 LIG1 0.0281 30 H 0.0516 1.0995 0.1999 H 1 LIG1 0.0659 31 H 2.3605 -2.2421 2.8302 H 1 LIG1 0.0266 32 H 3.6943 -1.1089 2.8095 H 1 LIG1 0.0266 33 H 2.3058 -0.8953 4.8975 H 1 LIG1 0.0277 34 H 2.3405 0.5914 3.9787 H 1 LIG1 0.0277 35 H -1.0197 0.0836 2.5469 H 1 LIG1 0.1223 36 H 0.0266 0.1234 4.6919 H 1 LIG1 0.0424 37 H 0.0832 -1.4733 3.9838 H 1 LIG1 0.0424 38 H 1.5041 1.5565 -1.4544 H 1 LIG1 0.0642 39 H -1.8072 0.2693 -0.6597 H 1 LIG1 0.2103 40 H -0.7280 -2.5947 -0.2064 H 1 LIG1 0.0624 41 H -0.7840 -4.8251 -1.1873 H 1 LIG1 0.0618 42 H 0.4582 -5.3230 -3.2515 H 1 LIG1 0.0624 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 7 39 1 8 7 12 1 9 8 10 1 10 8 15 1 11 8 35 1 12 9 19 ar 13 9 20 ar 14 10 11 1 15 10 12 1 16 10 27 1 17 11 13 1 18 11 28 1 19 11 29 1 20 12 16 1 21 12 30 1 22 13 14 1 23 13 31 1 24 13 32 1 25 14 15 1 26 14 33 1 27 14 34 1 28 15 36 1 29 15 37 1 30 16 17 ar 31 16 18 ar 32 17 19 ar 33 17 21 ar 34 18 20 ar 35 18 38 1 36 19 22 ar 37 20 25 1 38 21 23 ar 39 21 40 1 40 22 24 ar 41 22 26 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE MEFLOQUINE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.5555 0.3394 -3.8818 F 1 LIG1 -0.1644 2 F 2.9213 1.1448 -5.0578 F 1 LIG1 -0.1644 3 F 3.5067 2.1082 -3.2121 F 1 LIG1 -0.1644 4 F 1.5247 -2.8925 -5.8725 F 1 LIG1 -0.1658 5 F 3.1708 -3.6910 -4.7004 F 1 LIG1 -0.1658 6 F 1.5320 -4.9630 -5.2795 F 1 LIG1 -0.1658 7 O -1.2001 -0.1889 0.1633 O.3 1 LIG1 -0.3856 8 N 0.4344 0.6497 2.4308 N.3 1 LIG1 -0.3106 9 N 2.1716 -1.1860 -3.6102 N.ar 1 LIG1 -0.2421 10 C 0.9522 -0.1758 1.3273 C.3 1 LIG1 0.0378 11 C 0.9898 -1.6670 1.7321 C.3 1 LIG1 -0.0348 12 C 0.1699 0.1317 0.0258 C.3 1 LIG1 0.0961 13 C 1.7752 -1.8732 3.0342 C.3 1 LIG1 -0.0504 14 C 1.1987 -0.9777 4.1369 C.3 1 LIG1 -0.0404 15 C 1.1731 0.4915 3.6871 C.3 1 LIG1 -0.0038 16 C 0.8380 -0.4176 -1.2448 C.ar 1 LIG1 -0.0065 17 C 0.6281 -1.7137 -1.8125 C.ar 1 LIG1 0.0066 18 C 1.7393 0.4502 -1.8958 C.ar 1 LIG1 -0.0254 19 C 1.3238 -2.0558 -3.0160 C.ar 1 LIG1 0.0836 20 C 2.3820 0.0294 -3.0726 C.ar 1 LIG1 0.1446 21 C -0.2340 -2.6718 -1.2253 C.ar 1 LIG1 -0.0522 22 C 1.1244 -3.3374 -3.5987 C.ar 1 LIG1 0.0807 23 C -0.4207 -3.9339 -1.8077 C.ar 1 LIG1 -0.0605 24 C 0.2527 -4.2649 -2.9906 C.ar 1 LIG1 -0.0480 25 C 3.3611 0.9287 -3.8177 C.3 1 LIG1 0.4342 26 C 1.8509 -3.7289 -4.8864 C.3 1 LIG1 0.4194 27 H 1.9839 0.1304 1.1467 H 1 LIG1 0.0489 28 H -0.0246 -2.0455 1.8620 H 1 LIG1 0.0281 29 H 1.4523 -2.2621 0.9454 H 1 LIG1 0.0281 30 H 0.1655 1.2170 -0.0875 H 1 LIG1 0.0659 31 H 1.7364 -2.9197 3.3374 H 1 LIG1 0.0266 32 H 2.8265 -1.6311 2.8735 H 1 LIG1 0.0266 33 H 0.1876 -1.3033 4.3849 H 1 LIG1 0.0277 34 H 1.7896 -1.0788 5.0476 H 1 LIG1 0.0277 35 H 0.4400 1.6271 2.1558 H 1 LIG1 0.1223 36 H 2.1942 0.8545 3.5638 H 1 LIG1 0.0424 37 H 0.7183 1.1062 4.4642 H 1 LIG1 0.0424 38 H 1.9330 1.4346 -1.4954 H 1 LIG1 0.0642 39 H -1.4982 0.1686 0.9865 H 1 LIG1 0.2103 40 H -0.7679 -2.4789 -0.3113 H 1 LIG1 0.0624 41 H -1.0824 -4.6507 -1.3434 H 1 LIG1 0.0618 42 H 0.0932 -5.2422 -3.4214 H 1 LIG1 0.0624 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 7 39 1 8 7 12 1 9 8 10 1 10 8 15 1 11 8 35 1 12 9 19 ar 13 9 20 ar 14 10 11 1 15 10 12 1 16 10 27 1 17 11 13 1 18 11 28 1 19 11 29 1 20 12 16 1 21 12 30 1 22 13 14 1 23 13 31 1 24 13 32 1 25 14 15 1 26 14 33 1 27 14 34 1 28 15 36 1 29 15 37 1 30 16 17 ar 31 16 18 ar 32 17 19 ar 33 17 21 ar 34 18 20 ar 35 18 38 1 36 19 22 ar 37 20 25 1 38 21 23 ar 39 21 40 1 40 22 24 ar 41 22 26 1 42 23 24 ar 43 23 41 1 44 24 42 1 @MOLECULE TERCONAZOLE 67 71 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.8359 -1.8351 -0.8048 Cl 1 LIG1 -0.0830 2 CL -0.1542 -1.4930 -6.0771 Cl 1 LIG1 -0.0835 3 O -0.4289 2.4896 -0.7624 O.3 1 LIG1 -0.3342 4 O 0.4980 0.7361 0.3101 O.3 1 LIG1 -0.3406 5 O 0.4462 4.6702 0.8844 O.3 1 LIG1 -0.4893 6 N 0.9389 12.4338 4.3046 N.3 1 LIG1 -0.2969 7 N 0.5719 9.9853 2.7754 N.pl3 1 LIG1 -0.3274 8 N -2.0776 -0.5419 0.5037 N.ar 1 LIG1 -0.2465 9 N -2.7657 -1.4131 -0.2711 N.ar 1 LIG1 -0.1582 10 N -2.0397 -2.4651 1.6283 N.ar 1 LIG1 -0.2228 11 C 1.8301 12.0660 3.1918 C.3 1 LIG1 0.0149 12 C -0.3965 11.9155 3.9649 C.3 1 LIG1 0.0149 13 C 1.9006 10.5375 3.0119 C.3 1 LIG1 0.0250 14 C -0.3751 10.3833 3.8095 C.3 1 LIG1 0.0250 15 C -0.5215 1.1146 -0.5610 C.3 1 LIG1 0.2186 16 C 0.9137 13.8953 4.5171 C.3 1 LIG1 0.0049 17 C 0.9316 2.8089 -0.5862 C.3 1 LIG1 0.1195 18 C 1.3099 1.8673 0.5502 C.3 1 LIG1 0.0808 19 C -1.8871 0.8394 0.1016 C.3 1 LIG1 0.1018 20 C 0.5395 8.6551 2.3058 C.ar 1 LIG1 0.0300 21 C -0.3654 0.4103 -1.9251 C.ar 1 LIG1 0.0313 22 C 1.1277 4.3058 -0.3095 C.3 1 LIG1 0.1179 23 C -0.0409 14.2889 5.6657 C.3 1 LIG1 -0.0497 24 C 2.3181 14.4493 4.8436 C.3 1 LIG1 -0.0497 25 C -0.1639 7.6302 2.9837 C.ar 1 LIG1 -0.0372 26 C 1.2222 8.3207 1.1141 C.ar 1 LIG1 -0.0372 27 C 0.5101 5.9828 1.2993 C.ar 1 LIG1 0.1207 28 C 0.2080 -0.8831 -2.1062 C.ar 1 LIG1 0.0507 29 C -0.8983 1.0651 -3.0632 C.ar 1 LIG1 -0.0507 30 C -0.1740 6.3137 2.4846 C.ar 1 LIG1 -0.0182 31 C 1.2111 7.0043 0.6141 C.ar 1 LIG1 -0.0182 32 C 0.2725 -1.4558 -3.3928 C.ar 1 LIG1 -0.0246 33 C -0.8311 0.4868 -4.3435 C.ar 1 LIG1 -0.0429 34 C -1.6766 -1.1903 1.5984 C.ar 1 LIG1 0.1145 35 C -0.2399 -0.7755 -4.5104 C.ar 1 LIG1 0.0424 36 C -2.7096 -2.5395 0.4396 C.ar 1 LIG1 0.1379 37 H 1.4962 12.5419 2.2682 H 1 LIG1 0.0442 38 H 2.8460 12.4079 3.3788 H 1 LIG1 0.0442 39 H -1.1137 12.1423 4.7511 H 1 LIG1 0.0442 40 H -0.7627 12.3857 3.0507 H 1 LIG1 0.0442 41 H 2.3261 10.0746 3.9034 H 1 LIG1 0.0476 42 H 2.5765 10.3106 2.1883 H 1 LIG1 0.0476 43 H -1.3757 10.0368 3.5483 H 1 LIG1 0.0476 44 H -0.1033 9.9168 4.7575 H 1 LIG1 0.0476 45 H 0.5626 14.3775 3.6034 H 1 LIG1 0.0457 46 H 1.4742 2.5291 -1.4911 H 1 LIG1 0.0654 47 H 1.0415 2.2798 1.5232 H 1 LIG1 0.0588 48 H 2.3704 1.6155 0.5601 H 1 LIG1 0.0588 49 H -1.9715 1.4648 0.9913 H 1 LIG1 0.0567 50 H -2.6856 1.1371 -0.5797 H 1 LIG1 0.0567 51 H 2.1937 4.5156 -0.2092 H 1 LIG1 0.0723 52 H 0.7475 4.8823 -1.1541 H 1 LIG1 0.0723 53 H 0.0657 15.3439 5.9192 H 1 LIG1 0.0245 54 H -1.0892 14.1527 5.4028 H 1 LIG1 0.0245 55 H 0.1639 13.7138 6.5695 H 1 LIG1 0.0245 56 H 2.2648 15.4936 5.1524 H 1 LIG1 0.0245 57 H 2.7878 13.8925 5.6552 H 1 LIG1 0.0245 58 H 2.9854 14.4295 3.9828 H 1 LIG1 0.0245 59 H -0.6986 7.8280 3.9002 H 1 LIG1 0.0637 60 H 1.7538 9.0798 0.5597 H 1 LIG1 0.0637 61 H -1.3717 2.0309 -2.9635 H 1 LIG1 0.0623 62 H -0.7140 5.5468 3.0203 H 1 LIG1 0.0655 63 H 1.7473 6.8060 -0.3012 H 1 LIG1 0.0655 64 H 0.7139 -2.4333 -3.5214 H 1 LIG1 0.0647 65 H -1.2384 1.0118 -5.1951 H 1 LIG1 0.0632 66 H -1.1031 -0.7218 2.3848 H 1 LIG1 0.1044 67 H -3.1714 -3.4506 0.0886 H 1 LIG1 0.1065 @BOND 1 1 28 1 2 2 35 1 3 3 15 1 4 3 17 1 5 4 15 1 6 4 18 1 7 5 22 1 8 5 27 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 20 1 15 8 9 ar 16 8 19 1 17 8 34 ar 18 9 36 ar 19 10 34 ar 20 10 36 ar 21 11 13 1 22 11 37 1 23 11 38 1 24 12 14 1 25 12 39 1 26 12 40 1 27 13 41 1 28 13 42 1 29 14 43 1 30 14 44 1 31 15 19 1 32 15 21 1 33 16 23 1 34 16 24 1 35 16 45 1 36 17 18 1 37 17 22 1 38 17 46 1 39 18 47 1 40 18 48 1 41 19 49 1 42 19 50 1 43 20 25 ar 44 20 26 ar 45 21 28 ar 46 21 29 ar 47 22 51 1 48 22 52 1 49 23 53 1 50 23 54 1 51 23 55 1 52 24 56 1 53 24 57 1 54 24 58 1 55 25 30 ar 56 25 59 1 57 26 31 ar 58 26 60 1 59 27 30 ar 60 27 31 ar 61 28 32 ar 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1.6577 C.3 1 LIG1 0.0808 19 C 0.3387 -0.3156 0.6717 C.3 1 LIG1 0.1018 20 C -0.6247 8.4924 1.7776 C.ar 1 LIG1 0.0300 21 C -0.2499 1.9666 -0.3465 C.ar 1 LIG1 0.0313 22 C -1.2200 3.5483 2.9478 C.3 1 LIG1 0.1179 23 C 4.1305 12.1412 2.8226 C.3 1 LIG1 -0.0497 24 C 2.7933 12.4565 4.9156 C.3 1 LIG1 -0.0497 25 C -0.6859 7.7496 0.5758 C.ar 1 LIG1 -0.0372 26 C -0.7559 7.7897 3.0006 C.ar 1 LIG1 -0.0372 27 C -0.9745 5.6569 1.8124 C.ar 1 LIG1 0.1207 28 C -1.0213 2.0284 -1.5440 C.ar 1 LIG1 0.0507 29 C 0.8656 2.8324 -0.2298 C.ar 1 LIG1 -0.0507 30 C -0.8573 6.3529 0.5949 C.ar 1 LIG1 -0.0182 31 C -0.9252 6.3916 3.0207 C.ar 1 LIG1 -0.0182 32 C -0.7011 2.9680 -2.5450 C.ar 1 LIG1 -0.0246 33 C 1.1798 3.7664 -1.2329 C.ar 1 LIG1 -0.0429 34 C -1.0069 -2.0338 -0.6099 C.ar 1 LIG1 0.1145 35 C 0.3896 3.8404 -2.3909 C.ar 1 LIG1 0.0424 36 C 0.0202 -1.9677 -2.3906 C.ar 1 LIG1 0.1379 37 H 0.9687 9.8551 4.1150 H 1 LIG1 0.0442 38 H 0.4495 11.4621 4.5827 H 1 LIG1 0.0442 39 H 2.7058 10.8961 1.0849 H 1 LIG1 0.0442 40 H 2.2524 9.5223 2.0760 H 1 LIG1 0.0442 41 H -0.9725 11.7030 2.6053 H 1 LIG1 0.0476 42 H -1.4561 10.3168 3.5350 H 1 LIG1 0.0476 43 H 0.8244 9.7928 0.0310 H 1 LIG1 0.0476 44 H 0.3630 11.3951 0.5331 H 1 LIG1 0.0476 45 H 3.3058 10.5650 4.0309 H 1 LIG1 0.0457 46 H -1.4355 1.4830 3.5467 H 1 LIG1 0.0654 47 H -2.7187 2.4815 0.9888 H 1 LIG1 0.0588 48 H -3.3466 1.3246 2.1681 H 1 LIG1 0.0588 49 H 1.3957 -0.0525 0.6084 H 1 LIG1 0.0567 50 H 0.2075 -0.9114 1.5759 H 1 LIG1 0.0567 51 H -2.1009 3.8596 3.5111 H 1 LIG1 0.0723 52 H -0.3408 3.7242 3.5693 H 1 LIG1 0.0723 53 H 4.9947 12.3922 3.4383 H 1 LIG1 0.0245 54 H 4.4954 11.4406 2.0726 H 1 LIG1 0.0245 55 H 3.8151 13.0538 2.3153 H 1 LIG1 0.0245 56 H 3.7477 12.6840 5.3911 H 1 LIG1 0.0245 57 H 2.3297 13.4054 4.6433 H 1 LIG1 0.0245 58 H 2.1837 11.9854 5.6858 H 1 LIG1 0.0245 59 H -0.6184 8.2457 -0.3808 H 1 LIG1 0.0637 60 H -0.7201 8.3020 3.9492 H 1 LIG1 0.0637 61 H 1.4937 2.7945 0.6480 H 1 LIG1 0.0623 62 H -0.9024 5.8096 -0.3376 H 1 LIG1 0.0655 63 H -1.0157 5.9056 3.9800 H 1 LIG1 0.0655 64 H -1.2976 3.0154 -3.4443 H 1 LIG1 0.0647 65 H 2.0266 4.4255 -1.1105 H 1 LIG1 0.0632 66 H -1.7112 -2.2695 0.1745 H 1 LIG1 0.1044 67 H 0.3282 -2.1647 -3.4069 H 1 LIG1 0.1065 @BOND 1 1 28 1 2 2 35 1 3 3 15 1 4 3 17 1 5 4 15 1 6 4 18 1 7 5 22 1 8 5 27 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 20 1 15 8 9 ar 16 8 19 1 17 8 34 ar 18 9 36 ar 19 10 34 ar 20 10 36 ar 21 11 13 1 22 11 37 1 23 11 38 1 24 12 14 1 25 12 39 1 26 12 40 1 27 13 41 1 28 13 42 1 29 14 43 1 30 14 44 1 31 15 19 1 32 15 21 1 33 16 23 1 34 16 24 1 35 16 45 1 36 17 18 1 37 17 22 1 38 17 46 1 39 18 47 1 40 18 48 1 41 19 49 1 42 19 50 1 43 20 25 ar 44 20 26 ar 45 21 28 ar 46 21 29 ar 47 22 51 1 48 22 52 1 49 23 53 1 50 23 54 1 51 23 55 1 52 24 56 1 53 24 57 1 54 24 58 1 55 25 30 ar 56 25 59 1 57 26 31 ar 58 26 60 1 59 27 30 ar 60 27 31 ar 61 28 32 ar 62 29 33 ar 63 29 61 1 64 30 62 1 65 31 63 1 66 32 35 ar 67 32 64 1 68 33 35 ar 69 33 65 1 70 34 66 1 71 36 67 1 @MOLECULE TERCONAZOLE 67 71 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.0363 -0.8732 -0.7335 Cl 1 LIG1 -0.0830 2 CL 3.3806 2.9723 -3.6710 Cl 1 LIG1 -0.0835 3 O -1.6517 2.4731 0.6407 O.3 1 LIG1 -0.3342 4 O -0.9237 0.3698 0.9078 O.3 1 LIG1 -0.3406 5 O -1.5098 4.6293 2.6654 O.3 1 LIG1 -0.4893 6 N 1.8103 11.6392 3.0344 N.3 1 LIG1 -0.2969 7 N -0.0020 9.7952 4.3778 N.pl3 1 LIG1 -0.3274 8 N -2.2604 -0.4397 -1.5196 N.ar 1 LIG1 -0.2465 9 N -1.9085 -0.5092 -2.8250 N.ar 1 LIG1 -0.1582 10 N -2.1039 -2.6189 -1.9574 N.ar 1 LIG1 -0.2228 11 C 2.3027 10.4742 3.7898 C.3 1 LIG1 0.0149 12 C 0.5001 11.2712 2.4698 C.3 1 LIG1 0.0149 13 C 1.3215 10.0856 4.9167 C.3 1 LIG1 0.0250 14 C -0.5029 10.9119 3.5841 C.3 1 LIG1 0.0250 15 C -1.2554 1.3265 -0.0421 C.3 1 LIG1 0.2186 16 C 2.7611 12.0396 1.9774 C.3 1 LIG1 0.0049 17 C -1.2670 2.3349 1.9970 C.3 1 LIG1 0.1195 18 C -0.3815 1.0918 1.9886 C.3 1 LIG1 0.0808 19 C -2.4682 0.8361 -0.8600 C.3 1 LIG1 0.1018 20 C -0.3319 8.4893 3.9491 C.ar 1 LIG1 0.0300 21 C -0.0409 1.6825 -0.9264 C.ar 1 LIG1 0.0313 22 C -0.5480 3.5996 2.4818 C.3 1 LIG1 0.1179 23 C 2.2447 13.2542 1.1752 C.3 1 LIG1 -0.0497 24 C 4.1467 12.3966 2.5591 C.3 1 LIG1 -0.0497 25 C -1.6799 8.1630 3.6744 C.ar 1 LIG1 -0.0372 26 C 0.6422 7.4725 3.7956 C.ar 1 LIG1 -0.0372 27 C -1.0697 5.8655 3.0869 C.ar 1 LIG1 0.1207 28 C 0.9936 0.7674 -1.2815 C.ar 1 LIG1 0.0507 29 C 0.0086 2.9870 -1.4773 C.ar 1 LIG1 -0.0507 30 C -2.0412 6.8711 3.2481 C.ar 1 LIG1 -0.0182 31 C 0.2817 6.1799 3.3677 C.ar 1 LIG1 -0.0182 32 C 2.0459 1.1792 -2.1244 C.ar 1 LIG1 -0.0246 33 C 1.0616 3.3906 -2.3178 C.ar 1 LIG1 -0.0429 34 C -2.3678 -1.6852 -1.0539 C.ar 1 LIG1 0.1145 35 C 2.0858 2.4858 -2.6397 C.ar 1 LIG1 0.0424 36 C -1.8244 -1.8233 -3.0327 C.ar 1 LIG1 0.1379 37 H 2.4704 9.6359 3.1127 H 1 LIG1 0.0442 38 H 3.2561 10.6970 4.2649 H 1 LIG1 0.0442 39 H 0.0704 12.1029 1.9152 H 1 LIG1 0.0442 40 H 0.6089 10.4402 1.7708 H 1 LIG1 0.0442 41 H 1.2304 10.9132 5.6213 H 1 LIG1 0.0476 42 H 1.7023 9.2453 5.4972 H 1 LIG1 0.0476 43 H -1.4753 10.6989 3.1430 H 1 LIG1 0.0476 44 H -0.6509 11.7698 4.2413 H 1 LIG1 0.0476 45 H 2.8888 11.2054 1.2857 H 1 LIG1 0.0457 46 H -2.1600 2.1388 2.5921 H 1 LIG1 0.0654 47 H -0.4258 0.5292 2.9212 H 1 LIG1 0.0588 48 H 0.6613 1.3388 1.7815 H 1 LIG1 0.0588 49 H -3.3195 0.7319 -0.1860 H 1 LIG1 0.0567 50 H -2.7334 1.5928 -1.6000 H 1 LIG1 0.0567 51 H -0.0556 3.3927 3.4333 H 1 LIG1 0.0723 52 H 0.2149 3.8960 1.7598 H 1 LIG1 0.0723 53 H 3.0157 13.6382 0.5068 H 1 LIG1 0.0245 54 H 1.3981 13.0038 0.5371 H 1 LIG1 0.0245 55 H 1.9480 14.0707 1.8346 H 1 LIG1 0.0245 56 H 4.7898 12.8366 1.7965 H 1 LIG1 0.0245 57 H 4.0639 13.1184 3.3726 H 1 LIG1 0.0245 58 H 4.6816 11.5226 2.9290 H 1 LIG1 0.0245 59 H -2.4600 8.8983 3.8034 H 1 LIG1 0.0637 60 H 1.6860 7.6605 3.9922 H 1 LIG1 0.0637 61 H -0.7718 3.7012 -1.2589 H 1 LIG1 0.0623 62 H -3.0787 6.6484 3.0463 H 1 LIG1 0.0655 63 H 1.0656 5.4455 3.2636 H 1 LIG1 0.0655 64 H 2.8284 0.4809 -2.3832 H 1 LIG1 0.0647 65 H 1.0785 4.3937 -2.7182 H 1 LIG1 0.0632 66 H -2.6389 -1.9122 -0.0331 H 1 LIG1 0.1044 67 H -1.5528 -2.2247 -3.9980 H 1 LIG1 0.1065 @BOND 1 1 28 1 2 2 35 1 3 3 15 1 4 3 17 1 5 4 15 1 6 4 18 1 7 5 22 1 8 5 27 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 20 1 15 8 9 ar 16 8 19 1 17 8 34 ar 18 9 36 ar 19 10 34 ar 20 10 36 ar 21 11 13 1 22 11 37 1 23 11 38 1 24 12 14 1 25 12 39 1 26 12 40 1 27 13 41 1 28 13 42 1 29 14 43 1 30 14 44 1 31 15 19 1 32 15 21 1 33 16 23 1 34 16 24 1 35 16 45 1 36 17 18 1 37 17 22 1 38 17 46 1 39 18 47 1 40 18 48 1 41 19 49 1 42 19 50 1 43 20 25 ar 44 20 26 ar 45 21 28 ar 46 21 29 ar 47 22 51 1 48 22 52 1 49 23 53 1 50 23 54 1 51 23 55 1 52 24 56 1 53 24 57 1 54 24 58 1 55 25 30 ar 56 25 59 1 57 26 31 ar 58 26 60 1 59 27 30 ar 60 27 31 ar 61 28 32 ar 62 29 33 ar 63 29 61 1 64 30 62 1 65 31 63 1 66 32 35 ar 67 32 64 1 68 33 35 ar 69 33 65 1 70 34 66 1 71 36 67 1 @MOLECULE TERCONAZOLE 67 71 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1530 -0.6438 -3.0296 Cl 1 LIG1 -0.0830 2 CL 3.8396 -1.6205 -1.2918 Cl 1 LIG1 -0.0835 3 O -1.0233 2.7428 -0.0641 O.3 1 LIG1 -0.3342 4 O -2.0569 1.7237 -1.7803 O.3 1 LIG1 -0.3406 5 O 0.2336 5.4536 -0.1144 O.3 1 LIG1 -0.4893 6 N 1.4177 11.4098 4.6768 N.3 1 LIG1 -0.2969 7 N 0.9038 10.6875 1.9010 N.pl3 1 LIG1 -0.3274 8 N -2.8664 -0.4378 -0.0500 N.ar 1 LIG1 -0.2465 9 N -2.3259 -1.6288 0.2994 N.ar 1 LIG1 -0.1582 10 N -4.1406 -1.9642 -1.0557 N.ar 1 LIG1 -0.2228 11 C 0.1237 10.8638 4.2316 C.3 1 LIG1 0.0149 12 C 2.4593 10.8172 3.8200 C.3 1 LIG1 0.0149 13 C -0.1507 11.2199 2.7568 C.3 1 LIG1 0.0250 14 C 2.2161 11.1539 2.3330 C.3 1 LIG1 0.0250 15 C -1.3681 1.5017 -0.5916 C.3 1 LIG1 0.2186 16 C 1.6633 11.1216 6.1044 C.3 1 LIG1 0.0049 17 C -0.8635 3.6006 -1.1719 C.3 1 LIG1 0.1195 18 C -2.0135 3.1111 -2.0432 C.3 1 LIG1 0.0808 19 C -2.3053 0.8143 0.4228 C.3 1 LIG1 0.1018 20 C 0.7378 9.3765 1.3994 C.ar 1 LIG1 0.0300 21 C -0.0734 0.7023 -0.8480 C.ar 1 LIG1 0.0313 22 C -0.9786 5.0693 -0.7487 C.3 1 LIG1 0.1179 23 C 3.0323 11.6639 6.5706 C.3 1 LIG1 -0.0497 24 C 0.5678 11.7309 7.0066 C.3 1 LIG1 -0.0497 25 C 1.7488 8.3904 1.5049 C.ar 1 LIG1 -0.0372 26 C -0.4684 9.0229 0.7512 C.ar 1 LIG1 -0.0372 27 C 0.3431 6.7442 0.3568 C.ar 1 LIG1 0.1207 28 C 0.0892 -0.2602 -1.8877 C.ar 1 LIG1 0.0507 29 C 0.9990 0.8866 0.0598 C.ar 1 LIG1 -0.0507 30 C 1.5489 7.0942 0.9930 C.ar 1 LIG1 -0.0182 31 C -0.6684 7.7271 0.2375 C.ar 1 LIG1 -0.0182 32 C 1.3032 -0.9653 -2.0171 C.ar 1 LIG1 -0.0246 33 C 2.2069 0.1789 -0.0753 C.ar 1 LIG1 -0.0429 34 C -3.9196 -0.6760 -0.8333 C.ar 1 LIG1 0.1145 35 C 2.3619 -0.7469 -1.1193 C.ar 1 LIG1 0.0424 36 C -3.1165 -2.5005 -0.3271 C.ar 1 LIG1 0.1379 37 H 0.0996 9.7822 4.3745 H 1 LIG1 0.0442 38 H -0.6942 11.2828 4.8143 H 1 LIG1 0.0442 39 H 3.4405 11.2118 4.0763 H 1 LIG1 0.0442 40 H 2.4979 9.7382 3.9741 H 1 LIG1 0.0442 41 H -0.1853 12.3035 2.6367 H 1 LIG1 0.0476 42 H -1.1356 10.8536 2.4717 H 1 LIG1 0.0476 43 H 3.0056 10.7443 1.7029 H 1 LIG1 0.0476 44 H 2.2587 12.2348 2.1931 H 1 LIG1 0.0476 45 H 1.6601 10.0401 6.2498 H 1 LIG1 0.0457 46 H 0.0906 3.4082 -1.6663 H 1 LIG1 0.0654 47 H -1.8668 3.3226 -3.1024 H 1 LIG1 0.0588 48 H -2.9596 3.5529 -1.7275 H 1 LIG1 0.0588 49 H -1.7656 0.6456 1.3559 H 1 LIG1 0.0567 50 H -3.1308 1.4916 0.6449 H 1 LIG1 0.0567 51 H -1.1337 5.6877 -1.6341 H 1 LIG1 0.0723 52 H -1.8332 5.2042 -0.0837 H 1 LIG1 0.0723 53 H 3.1367 11.5847 7.6530 H 1 LIG1 0.0245 54 H 3.8675 11.1043 6.1510 H 1 LIG1 0.0245 55 H 3.1559 12.7149 6.3067 H 1 LIG1 0.0245 56 H 0.8380 11.6495 8.0598 H 1 LIG1 0.0245 57 H 0.4152 12.7888 6.7897 H 1 LIG1 0.0245 58 H -0.3884 11.2188 6.9063 H 1 LIG1 0.0245 59 H 2.6913 8.5991 1.9861 H 1 LIG1 0.0637 60 H -1.2552 9.7513 0.6241 H 1 LIG1 0.0637 61 H 0.9037 1.5824 0.8805 H 1 LIG1 0.0623 62 H 2.3331 6.3579 1.0910 H 1 LIG1 0.0655 63 H -1.6082 7.5150 -0.2488 H 1 LIG1 0.0655 64 H 1.4196 -1.6883 -2.8111 H 1 LIG1 0.0647 65 H 3.0112 0.3449 0.6263 H 1 LIG1 0.0632 66 H -4.5321 0.1085 -1.2533 H 1 LIG1 0.1044 67 H -2.9498 -3.5651 -0.2545 H 1 LIG1 0.1065 @BOND 1 1 28 1 2 2 35 1 3 3 15 1 4 3 17 1 5 4 15 1 6 4 18 1 7 5 22 1 8 5 27 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 20 1 15 8 9 ar 16 8 19 1 17 8 34 ar 18 9 36 ar 19 10 34 ar 20 10 36 ar 21 11 13 1 22 11 37 1 23 11 38 1 24 12 14 1 25 12 39 1 26 12 40 1 27 13 41 1 28 13 42 1 29 14 43 1 30 14 44 1 31 15 19 1 32 15 21 1 33 16 23 1 34 16 24 1 35 16 45 1 36 17 18 1 37 17 22 1 38 17 46 1 39 18 47 1 40 18 48 1 41 19 49 1 42 19 50 1 43 20 25 ar 44 20 26 ar 45 21 28 ar 46 21 29 ar 47 22 51 1 48 22 52 1 49 23 53 1 50 23 54 1 51 23 55 1 52 24 56 1 53 24 57 1 54 24 58 1 55 25 30 ar 56 25 59 1 57 26 31 ar 58 26 60 1 59 27 30 ar 60 27 31 ar 61 28 32 ar 62 29 33 ar 63 29 61 1 64 30 62 1 65 31 63 1 66 32 35 ar 67 32 64 1 68 33 35 ar 69 33 65 1 70 34 66 1 71 36 67 1 @MOLECULE SERTRALINE 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0053 1.7455 0.1042 C.ar 1 LIG1 -0.0353 2 C -0.0402 0.2147 0.1529 C.3 1 LIG1 0.0096 3 C -1.1446 -0.3322 1.0522 C.ar 1 LIG1 -0.0385 4 C 1.2206 2.4634 0.1097 C.ar 1 LIG1 -0.0267 5 C -2.1123 -1.2167 0.5298 C.ar 1 LIG1 -0.0382 6 C -3.1351 -1.7254 1.3549 C.ar 1 LIG1 0.0595 7 C 1.3133 -0.4230 0.5147 C.3 1 LIG1 -0.0405 8 C 2.5703 1.7597 0.1751 C.3 1 LIG1 0.0329 9 C -3.1936 -1.3503 2.7152 C.ar 1 LIG1 0.0593 10 C -1.2073 0.0371 2.4135 C.ar 1 LIG1 -0.0565 11 C 2.4869 0.2646 -0.1865 C.3 1 LIG1 -0.0326 12 C -2.2280 -0.4695 3.2401 C.ar 1 LIG1 -0.0417 13 N 3.1864 1.9363 1.4852 N.3 1 LIG1 -0.3123 14 CL -4.3039 -2.8045 0.6805 Cl 1 LIG1 -0.0820 15 CL -4.4359 -1.9571 3.7516 Cl 1 LIG1 -0.0820 16 C -1.2209 2.4624 0.0084 C.ar 1 LIG1 -0.0577 17 C 1.2050 3.8741 0.0489 C.ar 1 LIG1 -0.0568 18 C 4.6395 1.9131 1.4235 C.3 1 LIG1 -0.0152 19 C -1.2261 3.8680 -0.0520 C.ar 1 LIG1 -0.0615 20 C -0.0118 4.5754 -0.0282 C.ar 1 LIG1 -0.0614 21 H -0.2685 -0.0866 -0.8705 H 1 LIG1 0.0397 22 H -2.0748 -1.5092 -0.5094 H 1 LIG1 0.0635 23 H 1.4800 -0.3493 1.5901 H 1 LIG1 0.0275 24 H 1.2985 -1.4885 0.2832 H 1 LIG1 0.0275 25 H 3.2039 2.2548 -0.5629 H 1 LIG1 0.0510 26 H -0.4723 0.7132 2.8258 H 1 LIG1 0.0621 27 H 3.4197 -0.2557 0.0297 H 1 LIG1 0.0284 28 H 2.3401 0.1731 -1.2634 H 1 LIG1 0.0284 29 H -2.2693 -0.1804 4.2800 H 1 LIG1 0.0633 30 H 2.8511 2.7886 1.9117 H 1 LIG1 0.1222 31 H -2.1635 1.9355 -0.0191 H 1 LIG1 0.0621 32 H 2.1343 4.4248 0.0571 H 1 LIG1 0.0621 33 H 5.0518 2.0299 2.4257 H 1 LIG1 0.0388 34 H 5.0110 0.9731 1.0162 H 1 LIG1 0.0388 35 H 5.0144 2.7312 0.8075 H 1 LIG1 0.0388 36 H -2.1622 4.4027 -0.1192 H 1 LIG1 0.0618 37 H -0.0128 5.6544 -0.0756 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 ar 3 1 16 ar 4 2 3 1 5 2 7 1 6 2 21 1 7 3 5 ar 8 3 10 ar 9 4 8 1 10 4 17 ar 11 5 6 ar 12 5 22 1 13 6 14 1 14 6 9 ar 15 7 11 1 16 7 23 1 17 7 24 1 18 8 11 1 19 8 13 1 20 8 25 1 21 9 12 ar 22 9 15 1 23 10 12 ar 24 10 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 13 18 1 29 13 30 1 30 16 19 ar 31 16 31 1 32 17 20 ar 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 20 ar 38 19 36 1 39 20 37 1 @MOLECULE SERTRALINE 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2843 1.8331 1.2768 C.ar 1 LIG1 -0.0353 2 C 0.3201 0.3254 1.5471 C.3 1 LIG1 0.0096 3 C -1.0622 -0.3211 1.5603 C.ar 1 LIG1 -0.0385 4 C 1.2705 2.4688 0.4726 C.ar 1 LIG1 -0.0267 5 C -1.5041 -1.0264 2.7001 C.ar 1 LIG1 -0.0382 6 C -2.7789 -1.6264 2.7199 C.ar 1 LIG1 0.0595 7 C 1.2576 -0.4365 0.5964 C.3 1 LIG1 -0.0405 8 C 2.4214 1.6838 -0.1627 C.3 1 LIG1 0.0329 9 C -3.6224 -1.5241 1.5918 C.ar 1 LIG1 0.0593 10 C -1.9095 -0.2244 0.4349 C.ar 1 LIG1 -0.0565 11 C 2.5983 0.2768 0.4387 C.3 1 LIG1 -0.0326 12 C -3.1837 -0.8226 0.4519 C.ar 1 LIG1 -0.0417 13 N 3.6904 2.3991 -0.0662 N.3 1 LIG1 -0.3123 14 CL -3.2869 -2.4804 4.1334 Cl 1 LIG1 -0.0820 15 CL -5.1910 -2.2486 1.5863 Cl 1 LIG1 -0.0820 16 C -0.7368 2.6153 1.8659 C.ar 1 LIG1 -0.0577 17 C 1.1689 3.8583 0.2257 C.ar 1 LIG1 -0.0568 18 C 4.6113 2.0428 -1.1341 C.3 1 LIG1 -0.0152 19 C -0.8132 3.9993 1.6291 C.ar 1 LIG1 -0.0615 20 C 0.1358 4.6202 0.8002 C.ar 1 LIG1 -0.0614 21 H 0.7372 0.2327 2.5510 H 1 LIG1 0.0397 22 H -0.8655 -1.1101 3.5673 H 1 LIG1 0.0635 23 H 1.4078 -1.4551 0.9559 H 1 LIG1 0.0275 24 H 0.8009 -0.5227 -0.3905 H 1 LIG1 0.0275 25 H 2.1521 1.5876 -1.2158 H 1 LIG1 0.0510 26 H -1.5843 0.3131 -0.4441 H 1 LIG1 0.0621 27 H 3.0693 0.3489 1.4205 H 1 LIG1 0.0284 28 H 3.2639 -0.3260 -0.1791 H 1 LIG1 0.0284 29 H -3.8260 -0.7420 -0.4128 H 1 LIG1 0.0633 30 H 3.5274 3.3953 -0.0383 H 1 LIG1 0.1222 31 H -1.4780 2.1555 2.5029 H 1 LIG1 0.0621 32 H 1.8878 4.3547 -0.4091 H 1 LIG1 0.0621 33 H 5.5419 2.5982 -1.0172 H 1 LIG1 0.0388 34 H 4.8526 0.9802 -1.1191 H 1 LIG1 0.0388 35 H 4.1903 2.2913 -2.1089 H 1 LIG1 0.0388 36 H -1.6033 4.5825 2.0788 H 1 LIG1 0.0618 37 H 0.0747 5.6813 0.6083 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 ar 3 1 16 ar 4 2 3 1 5 2 7 1 6 2 21 1 7 3 5 ar 8 3 10 ar 9 4 8 1 10 4 17 ar 11 5 6 ar 12 5 22 1 13 6 14 1 14 6 9 ar 15 7 11 1 16 7 23 1 17 7 24 1 18 8 11 1 19 8 13 1 20 8 25 1 21 9 12 ar 22 9 15 1 23 10 12 ar 24 10 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 13 18 1 29 13 30 1 30 16 19 ar 31 16 31 1 32 17 20 ar 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 20 ar 38 19 36 1 39 20 37 1 @MOLECULE SERTRALINE 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0178 1.7316 0.2881 C.ar 1 LIG1 -0.0353 2 C 0.0035 0.2006 0.3536 C.3 1 LIG1 0.0096 3 C -1.1648 -0.3583 1.1605 C.ar 1 LIG1 -0.0385 4 C 1.2297 2.4707 0.3763 C.ar 1 LIG1 -0.0267 5 C -2.0658 -1.2679 0.5667 C.ar 1 LIG1 -0.0382 6 C -3.1469 -1.7885 1.3055 C.ar 1 LIG1 0.0595 7 C 1.3308 -0.4022 0.8445 C.3 1 LIG1 -0.0405 8 C 2.5820 1.7753 0.5493 C.3 1 LIG1 0.0329 9 C -3.3319 -1.4001 2.6506 C.ar 1 LIG1 0.0593 10 C -1.3539 0.0242 2.5064 C.ar 1 LIG1 -0.0565 11 C 2.5349 0.2779 0.1963 C.3 1 LIG1 -0.0326 12 C -2.4333 -0.4941 3.2468 C.ar 1 LIG1 -0.0417 13 N 3.6374 2.4113 -0.2345 N.3 1 LIG1 -0.3123 14 CL -4.2308 -2.8986 0.5451 Cl 1 LIG1 -0.0820 15 CL -4.6482 -2.0208 3.5820 Cl 1 LIG1 -0.0820 16 C -1.2018 2.4236 0.1015 C.ar 1 LIG1 -0.0577 17 C 1.1817 3.8839 0.3348 C.ar 1 LIG1 -0.0568 18 C 4.9267 2.2986 0.4295 C.3 1 LIG1 -0.0152 19 C -1.2331 3.8284 0.0445 C.ar 1 LIG1 -0.0615 20 C -0.0403 4.5600 0.1690 C.ar 1 LIG1 -0.0614 21 H -0.1280 -0.1186 -0.6814 H 1 LIG1 0.0397 22 H -1.9318 -1.5709 -0.4615 H 1 LIG1 0.0635 23 H 1.4178 -0.2817 1.9252 H 1 LIG1 0.0275 24 H 1.3479 -1.4758 0.6534 H 1 LIG1 0.0275 25 H 2.8155 1.8808 1.6102 H 1 LIG1 0.0510 26 H -0.6720 0.7201 2.9732 H 1 LIG1 0.0621 27 H 3.4519 -0.2208 0.5108 H 1 LIG1 0.0284 28 H 2.4672 0.1495 -0.8853 H 1 LIG1 0.0284 29 H -2.5714 -0.1945 4.2753 H 1 LIG1 0.0633 30 H 3.7119 1.9304 -1.1196 H 1 LIG1 0.1222 31 H -2.1291 1.8780 0.0053 H 1 LIG1 0.0621 32 H 2.0895 4.4622 0.4263 H 1 LIG1 0.0621 33 H 5.6961 2.7747 -0.1784 H 1 LIG1 0.0388 34 H 4.9093 2.7968 1.3995 H 1 LIG1 0.0388 35 H 5.2120 1.2570 0.5773 H 1 LIG1 0.0388 36 H -2.1726 4.3437 -0.0909 H 1 LIG1 0.0618 37 H -0.0609 5.6392 0.1326 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 ar 3 1 16 ar 4 2 3 1 5 2 7 1 6 2 21 1 7 3 5 ar 8 3 10 ar 9 4 8 1 10 4 17 ar 11 5 6 ar 12 5 22 1 13 6 14 1 14 6 9 ar 15 7 11 1 16 7 23 1 17 7 24 1 18 8 11 1 19 8 13 1 20 8 25 1 21 9 12 ar 22 9 15 1 23 10 12 ar 24 10 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 13 18 1 29 13 30 1 30 16 19 ar 31 16 31 1 32 17 20 ar 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 20 ar 38 19 36 1 39 20 37 1 @MOLECULE SERTRALINE 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2722 1.9542 1.3770 C.ar 1 LIG1 -0.0353 2 C 0.3245 0.4939 1.8371 C.3 1 LIG1 0.0096 3 C -1.0236 -0.2148 1.7454 C.ar 1 LIG1 -0.0385 4 C 1.3235 2.5328 0.6165 C.ar 1 LIG1 -0.0267 5 C -1.5900 -0.8128 2.8914 C.ar 1 LIG1 -0.0382 6 C -2.8344 -1.4693 2.8141 C.ar 1 LIG1 0.0595 7 C 1.4147 -0.3338 1.1333 C.3 1 LIG1 -0.0405 8 C 2.5605 1.7407 0.2103 C.3 1 LIG1 0.0329 9 C -3.5214 -1.5323 1.5818 C.ar 1 LIG1 0.0593 10 C -1.7144 -0.2832 0.5159 C.ar 1 LIG1 -0.0565 11 C 2.7328 0.4329 1.0049 C.3 1 LIG1 -0.0326 12 C -2.9578 -0.9383 0.4357 C.ar 1 LIG1 -0.0417 13 N 2.5623 1.4654 -1.2225 N.3 1 LIG1 -0.3123 14 CL -3.4981 -2.1885 4.2381 Cl 1 LIG1 -0.0820 15 CL -5.0490 -2.3298 1.4556 Cl 1 LIG1 -0.0820 16 C -0.8284 2.7600 1.7519 C.ar 1 LIG1 -0.0577 17 C 1.2379 3.8858 0.2219 C.ar 1 LIG1 -0.0568 18 C 3.9152 1.4628 -1.7570 C.3 1 LIG1 -0.0152 19 C -0.9035 4.1078 1.3553 C.ar 1 LIG1 -0.0615 20 C 0.1289 4.6708 0.5855 C.ar 1 LIG1 -0.0614 21 H 0.5977 0.5478 2.8919 H 1 LIG1 0.0397 22 H -1.0712 -0.7699 3.8380 H 1 LIG1 0.0635 23 H 1.5694 -1.2744 1.6631 H 1 LIG1 0.0275 24 H 1.0834 -0.6026 0.1296 H 1 LIG1 0.0275 25 H 3.4105 2.3879 0.4343 H 1 LIG1 0.0510 26 H -1.2922 0.1708 -0.3690 H 1 LIG1 0.0621 27 H 3.0799 0.6787 2.0093 H 1 LIG1 0.0284 28 H 3.5067 -0.2011 0.5716 H 1 LIG1 0.0284 29 H -3.4802 -0.9842 -0.5086 H 1 LIG1 0.0633 30 H 2.1797 0.5423 -1.3685 H 1 LIG1 0.1222 31 H -1.6282 2.3470 2.3490 H 1 LIG1 0.0621 32 H 2.0317 4.3267 -0.3635 H 1 LIG1 0.0621 33 H 3.8895 1.2344 -2.8226 H 1 LIG1 0.0388 34 H 4.3828 2.4405 -1.6347 H 1 LIG1 0.0388 35 H 4.5386 0.7149 -1.2670 H 1 LIG1 0.0388 36 H -1.7529 4.7095 1.6434 H 1 LIG1 0.0618 37 H 0.0740 5.7050 0.2791 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 ar 3 1 16 ar 4 2 3 1 5 2 7 1 6 2 21 1 7 3 5 ar 8 3 10 ar 9 4 8 1 10 4 17 ar 11 5 6 ar 12 5 22 1 13 6 14 1 14 6 9 ar 15 7 11 1 16 7 23 1 17 7 24 1 18 8 11 1 19 8 13 1 20 8 25 1 21 9 12 ar 22 9 15 1 23 10 12 ar 24 10 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 13 18 1 29 13 30 1 30 16 19 ar 31 16 31 1 32 17 20 ar 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 20 ar 38 19 36 1 39 20 37 1 @MOLECULE BENAZEPRIL 59 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4400 1.5235 -0.4432 N.am 1 LIG1 -0.2592 2 C 0.0067 0.2367 -0.5685 C.2 1 LIG1 0.2373 3 C 0.7809 2.1154 0.8170 C.ar 1 LIG1 0.0401 4 C -0.1052 -0.6770 0.6712 C.3 1 LIG1 0.0862 5 N 1.2002 -0.8452 1.3435 N.3 1 LIG1 -0.2935 6 C 0.5933 2.3472 -1.6575 C.3 1 LIG1 0.1168 7 C 2.3389 -1.9439 3.2481 C.2 1 LIG1 0.3243 8 C 1.3433 -2.1093 2.0849 C.3 1 LIG1 0.1067 9 C -0.7138 3.0255 -2.0856 C.2 1 LIG1 0.3227 10 O -0.3140 -0.2437 -1.6572 O.2 1 LIG1 -0.2735 11 C -0.0881 2.0226 1.9364 C.ar 1 LIG1 -0.0259 12 C -1.2295 -0.2295 1.6468 C.3 1 LIG1 -0.0249 13 O 3.1733 -1.0397 3.3245 O.2 1 LIG1 -0.2491 14 O -1.7673 2.9839 -1.4526 O.2 1 LIG1 -0.2492 15 C -1.4119 1.2889 1.8266 C.3 1 LIG1 -0.0241 16 C 1.8010 -3.2384 1.1211 C.3 1 LIG1 -0.0232 17 O 2.1647 -2.9098 4.1653 O.3 1 LIG1 -0.4638 18 O -0.5686 3.6986 -3.2616 O.3 1 LIG1 -0.4795 19 C 1.6225 -4.6827 1.6340 C.3 1 LIG1 -0.0258 20 C 0.1914 -5.0107 2.0258 C.ar 1 LIG1 -0.0473 21 C 2.0122 2.7973 0.9603 C.ar 1 LIG1 -0.0400 22 C 0.2806 2.6041 3.1677 C.ar 1 LIG1 -0.0568 23 C 2.9857 -2.9424 5.3202 C.3 1 LIG1 0.0897 24 C -0.8223 -5.0386 1.0445 C.ar 1 LIG1 -0.0586 25 C -0.1349 -5.2802 3.3721 C.ar 1 LIG1 -0.0586 26 C 2.3733 3.3756 2.1915 C.ar 1 LIG1 -0.0600 27 C 2.6265 -4.1729 6.1565 C.3 1 LIG1 -0.0306 28 C 1.5076 3.2799 3.2954 C.ar 1 LIG1 -0.0614 29 C -2.1522 -5.3274 1.4074 C.ar 1 LIG1 -0.0615 30 C -1.4647 -5.5691 3.7346 C.ar 1 LIG1 -0.0615 31 C -2.4738 -5.5922 2.7526 C.ar 1 LIG1 -0.0617 32 H -0.4037 -1.6538 0.2878 H 1 LIG1 0.0557 33 H 1.4019 -0.0506 1.9359 H 1 LIG1 0.1234 34 H 1.3309 3.1343 -1.5115 H 1 LIG1 0.0584 35 H 0.9700 1.7442 -2.4851 H 1 LIG1 0.0584 36 H 0.3767 -2.3689 2.5162 H 1 LIG1 0.0576 37 H -1.0504 -0.6627 2.6306 H 1 LIG1 0.0288 38 H -2.1805 -0.6527 1.3213 H 1 LIG1 0.0288 39 H -2.0278 1.4842 2.7052 H 1 LIG1 0.0314 40 H -1.9668 1.7024 0.9839 H 1 LIG1 0.0314 41 H 2.8475 -3.0855 0.8526 H 1 LIG1 0.0289 42 H 1.2588 -3.1573 0.1791 H 1 LIG1 0.0289 43 H -1.3698 4.1202 -3.5314 H 1 LIG1 0.2951 44 H 1.9275 -5.3807 0.8536 H 1 LIG1 0.0314 45 H 2.2897 -4.8753 2.4741 H 1 LIG1 0.0314 46 H 2.7042 2.8656 0.1341 H 1 LIG1 0.0636 47 H -0.3760 2.5318 4.0223 H 1 LIG1 0.0621 48 H 4.0364 -2.9822 5.0294 H 1 LIG1 0.0694 49 H 2.8381 -2.0333 5.9046 H 1 LIG1 0.0694 50 H -0.5833 -4.8341 0.0111 H 1 LIG1 0.0620 51 H 0.6315 -5.2619 4.1326 H 1 LIG1 0.0620 52 H 3.3187 3.8884 2.2901 H 1 LIG1 0.0618 53 H 3.2398 -4.2227 7.0562 H 1 LIG1 0.0262 54 H 1.5811 -4.1459 6.4650 H 1 LIG1 0.0262 55 H 2.7870 -5.0912 5.5911 H 1 LIG1 0.0262 56 H 1.7859 3.7216 4.2409 H 1 LIG1 0.0618 57 H -2.9255 -5.3451 0.6537 H 1 LIG1 0.0618 58 H -1.7106 -5.7723 4.7665 H 1 LIG1 0.0618 59 H -3.4937 -5.8133 3.0309 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 6 1 4 2 4 1 5 2 10 2 6 3 11 ar 7 3 21 ar 8 4 5 1 9 4 12 1 10 4 32 1 11 5 8 1 12 5 33 1 13 6 9 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 13 2 18 7 17 1 19 8 16 1 20 8 36 1 21 9 14 2 22 9 18 1 23 11 15 1 24 11 22 ar 25 12 15 1 26 12 37 1 27 12 38 1 28 15 39 1 29 15 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 23 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 24 ar 39 20 25 ar 40 21 26 ar 41 21 46 1 42 22 28 ar 43 22 47 1 44 23 27 1 45 23 48 1 46 23 49 1 47 24 29 ar 48 24 50 1 49 25 30 ar 50 25 51 1 51 26 28 ar 52 26 52 1 53 27 53 1 54 27 54 1 55 27 55 1 56 28 56 1 57 29 31 ar 58 29 57 1 59 30 31 ar 60 30 58 1 61 31 59 1 @MOLECULE BENAZEPRIL 59 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0418 1.3131 0.7552 N.am 1 LIG1 -0.2592 2 C -0.5481 0.1317 0.3039 C.2 1 LIG1 0.2373 3 C 1.3403 1.6652 0.6217 C.ar 1 LIG1 0.0401 4 C 0.3819 -0.8988 -0.3821 C.3 1 LIG1 0.0862 5 N 1.5173 -1.3923 0.4360 N.3 1 LIG1 -0.2935 6 C -0.9337 2.2548 1.4568 C.3 1 LIG1 0.1168 7 C 2.5692 -2.0579 2.5732 C.2 1 LIG1 0.3243 8 C 1.2462 -1.7709 1.8399 C.3 1 LIG1 0.1067 9 C -1.7155 3.1599 0.4972 C.2 1 LIG1 0.3227 10 O -1.7385 -0.1635 0.4229 O.2 1 LIG1 -0.2735 11 C 2.0127 1.5607 -0.6254 C.ar 1 LIG1 -0.0259 12 C 0.8744 -0.4133 -1.7685 C.3 1 LIG1 -0.0249 13 O 3.5843 -2.4948 2.0280 O.2 1 LIG1 -0.2491 14 O -1.5613 3.1901 -0.7225 O.2 1 LIG1 -0.2492 15 C 1.2780 1.0718 -1.8617 C.3 1 LIG1 -0.0241 16 C 0.2926 -2.9917 1.9248 C.3 1 LIG1 -0.0232 17 O 2.4575 -1.7677 3.8857 O.3 1 LIG1 -0.4638 18 O -2.6070 3.9467 1.1629 O.3 1 LIG1 -0.4795 19 C -0.1560 -3.3769 3.3472 C.3 1 LIG1 -0.0258 20 C -1.2165 -4.4609 3.3359 C.ar 1 LIG1 -0.0473 21 C 2.0609 2.1088 1.7552 C.ar 1 LIG1 -0.0400 22 C 3.3788 1.8997 -0.7207 C.ar 1 LIG1 -0.0568 23 C 3.5499 -1.9800 4.7691 C.3 1 LIG1 0.0897 24 C -0.8429 -5.8192 3.4122 C.ar 1 LIG1 -0.0586 25 C -2.5811 -4.1154 3.2424 C.ar 1 LIG1 -0.0586 26 C 3.4238 2.4441 1.6524 C.ar 1 LIG1 -0.0600 27 C 3.5625 -3.4264 5.2810 C.3 1 LIG1 -0.0306 28 C 4.0827 2.3411 0.4144 C.ar 1 LIG1 -0.0614 29 C -1.8285 -6.8255 3.3978 C.ar 1 LIG1 -0.0615 30 C -3.5662 -5.1222 3.2279 C.ar 1 LIG1 -0.0615 31 C -3.1902 -6.4772 3.3061 C.ar 1 LIG1 -0.0617 32 H -0.2375 -1.7718 -0.5900 H 1 LIG1 0.0557 33 H 2.2846 -0.7353 0.3953 H 1 LIG1 0.1234 34 H -1.6374 1.7147 2.0922 H 1 LIG1 0.0584 35 H -0.3736 2.9048 2.1269 H 1 LIG1 0.0584 36 H 0.7786 -0.9279 2.3488 H 1 LIG1 0.0576 37 H 1.7282 -1.0243 -2.0653 H 1 LIG1 0.0288 38 H 0.1093 -0.6103 -2.5205 H 1 LIG1 0.0288 39 H 0.3901 1.6904 -1.9964 H 1 LIG1 0.0314 40 H 1.8842 1.2337 -2.7536 H 1 LIG1 0.0314 41 H -0.6124 -2.7774 1.3575 H 1 LIG1 0.0289 42 H 0.7504 -3.8553 1.4396 H 1 LIG1 0.0289 43 H -3.0919 4.5083 0.5781 H 1 LIG1 0.2951 44 H 0.6888 -3.7294 3.9389 H 1 LIG1 0.0314 45 H -0.5516 -2.5013 3.8636 H 1 LIG1 0.0314 46 H 1.5824 2.1751 2.7211 H 1 LIG1 0.0636 47 H 3.8950 1.8188 -1.6662 H 1 LIG1 0.0621 48 H 4.4966 -1.7310 4.2874 H 1 LIG1 0.0694 49 H 3.4414 -1.2976 5.6122 H 1 LIG1 0.0694 50 H 0.1999 -6.0929 3.4801 H 1 LIG1 0.0620 51 H -2.8753 -3.0778 3.1790 H 1 LIG1 0.0620 52 H 3.9652 2.7760 2.5260 H 1 LIG1 0.0618 53 H 4.3799 -3.5797 5.9855 H 1 LIG1 0.0262 54 H 2.6308 -3.6687 5.7927 H 1 LIG1 0.0262 55 H 3.6912 -4.1364 4.4636 H 1 LIG1 0.0262 56 H 5.1291 2.5970 0.3359 H 1 LIG1 0.0618 57 H -1.5398 -7.8646 3.4563 H 1 LIG1 0.0618 58 H -4.6101 -4.8548 3.1558 H 1 LIG1 0.0618 59 H -3.9456 -7.2490 3.2946 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 6 1 4 2 4 1 5 2 10 2 6 3 11 ar 7 3 21 ar 8 4 5 1 9 4 12 1 10 4 32 1 11 5 8 1 12 5 33 1 13 6 9 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 13 2 18 7 17 1 19 8 16 1 20 8 36 1 21 9 14 2 22 9 18 1 23 11 15 1 24 11 22 ar 25 12 15 1 26 12 37 1 27 12 38 1 28 15 39 1 29 15 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 23 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 24 ar 39 20 25 ar 40 21 26 ar 41 21 46 1 42 22 28 ar 43 22 47 1 44 23 27 1 45 23 48 1 46 23 49 1 47 24 29 ar 48 24 50 1 49 25 30 ar 50 25 51 1 51 26 28 ar 52 26 52 1 53 27 53 1 54 27 54 1 55 27 55 1 56 28 56 1 57 29 31 ar 58 29 57 1 59 30 31 ar 60 30 58 1 61 31 59 1 @MOLECULE BENAZEPRIL 59 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2452 0.9344 0.0547 N.am 1 LIG1 -0.2592 2 C -0.7762 0.3576 0.7474 C.2 1 LIG1 0.2373 3 C 1.2860 1.6853 0.6910 C.ar 1 LIG1 0.0401 4 C -0.8429 0.4951 2.2882 C.3 1 LIG1 0.0862 5 N 0.3209 -0.0400 3.0375 N.3 1 LIG1 -0.2935 6 C 0.3205 0.7423 -1.4054 C.3 1 LIG1 0.1168 7 C 2.1649 -1.6502 3.3894 C.2 1 LIG1 0.3243 8 C 0.8491 -1.3640 2.6430 C.3 1 LIG1 0.1067 9 C -0.5384 1.7473 -2.1822 C.2 1 LIG1 0.3227 10 O -1.6677 -0.2869 0.1924 O.2 1 LIG1 -0.2735 11 C 0.9901 2.7215 1.6167 C.ar 1 LIG1 -0.0259 12 C -1.1647 1.9433 2.7349 C.3 1 LIG1 -0.0249 13 O 2.4360 -1.2149 4.5100 O.2 1 LIG1 -0.2491 14 O -1.1527 2.6850 -1.6765 O.2 1 LIG1 -0.2492 15 C -0.4494 3.0663 1.9576 C.3 1 LIG1 -0.0241 16 C -0.1875 -2.4889 2.9015 C.3 1 LIG1 -0.0232 17 O 2.9691 -2.4402 2.6489 O.3 1 LIG1 -0.4638 18 O -0.5341 1.4840 -3.5193 O.3 1 LIG1 -0.4795 19 C 0.2203 -3.8862 2.3973 C.3 1 LIG1 -0.0258 20 C -0.9084 -4.8906 2.5280 C.ar 1 LIG1 -0.0473 21 C 2.6386 1.3811 0.4102 C.ar 1 LIG1 -0.0400 22 C 2.0381 3.4319 2.2389 C.ar 1 LIG1 -0.0568 23 C 4.2313 -2.8594 3.1488 C.3 1 LIG1 0.0897 24 C -1.8494 -5.0376 1.4872 C.ar 1 LIG1 -0.0586 25 C -1.0262 -5.6773 3.6932 C.ar 1 LIG1 -0.0586 26 C 3.6785 2.0935 1.0358 C.ar 1 LIG1 -0.0600 27 C 4.0849 -4.1259 4.0025 C.3 1 LIG1 -0.0306 28 C 3.3788 3.1199 1.9490 C.ar 1 LIG1 -0.0614 29 C -2.9002 -5.9676 1.6100 C.ar 1 LIG1 -0.0615 30 C -2.0772 -6.6072 3.8152 C.ar 1 LIG1 -0.0615 31 C -3.0140 -6.7528 2.7736 C.ar 1 LIG1 -0.0617 32 H -1.7007 -0.0980 2.6066 H 1 LIG1 0.0557 33 H 1.0671 0.6419 3.0507 H 1 LIG1 0.1234 34 H 1.3425 0.8474 -1.7655 H 1 LIG1 0.0584 35 H 0.0172 -0.2707 -1.6746 H 1 LIG1 0.0584 36 H 1.0861 -1.3467 1.5790 H 1 LIG1 0.0576 37 H -2.2402 2.1156 2.6778 H 1 LIG1 0.0288 38 H -0.9173 2.0415 3.7930 H 1 LIG1 0.0288 39 H -0.4936 3.9950 2.5276 H 1 LIG1 0.0314 40 H -0.9798 3.2699 1.0268 H 1 LIG1 0.0314 41 H -0.4238 -2.5391 3.9656 H 1 LIG1 0.0289 42 H -1.1214 -2.2351 2.4015 H 1 LIG1 0.0289 43 H -1.0606 2.1001 -4.0049 H 1 LIG1 0.2951 44 H 0.5247 -3.8313 1.3513 H 1 LIG1 0.0314 45 H 1.0807 -4.2629 2.9504 H 1 LIG1 0.0314 46 H 2.8940 0.5827 -0.2707 H 1 LIG1 0.0636 47 H 1.8179 4.2185 2.9458 H 1 LIG1 0.0621 48 H 4.8803 -3.0680 2.2982 H 1 LIG1 0.0694 49 H 4.7111 -2.0616 3.7178 H 1 LIG1 0.0694 50 H -1.7689 -4.4357 0.5936 H 1 LIG1 0.0620 51 H -0.3124 -5.5684 4.4966 H 1 LIG1 0.0620 52 H 4.7077 1.8484 0.8181 H 1 LIG1 0.0618 53 H 5.0574 -4.4671 4.3572 H 1 LIG1 0.0262 54 H 3.4574 -3.9465 4.8758 H 1 LIG1 0.0262 55 H 3.6363 -4.9360 3.4272 H 1 LIG1 0.0262 56 H 4.1770 3.6656 2.4303 H 1 LIG1 0.0618 57 H -3.6194 -6.0777 0.8117 H 1 LIG1 0.0618 58 H -2.1651 -7.2082 4.7083 H 1 LIG1 0.0618 59 H -3.8200 -7.4656 2.8676 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 6 1 4 2 4 1 5 2 10 2 6 3 11 ar 7 3 21 ar 8 4 5 1 9 4 12 1 10 4 32 1 11 5 8 1 12 5 33 1 13 6 9 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 13 2 18 7 17 1 19 8 16 1 20 8 36 1 21 9 14 2 22 9 18 1 23 11 15 1 24 11 22 ar 25 12 15 1 26 12 37 1 27 12 38 1 28 15 39 1 29 15 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 23 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 24 ar 39 20 25 ar 40 21 26 ar 41 21 46 1 42 22 28 ar 43 22 47 1 44 23 27 1 45 23 48 1 46 23 49 1 47 24 29 ar 48 24 50 1 49 25 30 ar 50 25 51 1 51 26 28 ar 52 26 52 1 53 27 53 1 54 27 54 1 55 27 55 1 56 28 56 1 57 29 31 ar 58 29 57 1 59 30 31 ar 60 30 58 1 61 31 59 1 @MOLECULE BENAZEPRIL 59 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6328 1.7122 0.9189 N.am 1 LIG1 -0.2592 2 C 0.0147 2.0238 2.0949 C.2 1 LIG1 0.2373 3 C 0.4347 0.4960 0.1891 C.ar 1 LIG1 0.0401 4 C -1.0228 1.0921 2.7761 C.3 1 LIG1 0.0862 5 N -0.4864 0.1420 3.7774 N.3 1 LIG1 -0.2935 6 C 1.5964 2.6837 0.3591 C.3 1 LIG1 0.1168 7 C 1.4787 -1.0652 4.6525 C.2 1 LIG1 0.3243 8 C 0.6203 -0.7649 3.4093 C.3 1 LIG1 0.1067 9 C 0.9163 3.7894 -0.4583 C.2 1 LIG1 0.3227 10 O 0.2704 3.0734 2.6898 O.2 1 LIG1 -0.2735 11 C -0.8611 0.0151 -0.1229 C.ar 1 LIG1 -0.0259 12 C -2.1913 0.5249 1.9235 C.3 1 LIG1 -0.0249 13 O 1.0519 -1.0546 5.8087 O.2 1 LIG1 -0.2491 14 O -0.2826 3.8249 -0.7301 O.2 1 LIG1 -0.2492 15 C -2.0887 0.7175 0.4074 C.3 1 LIG1 -0.0241 16 C 0.0642 -2.0767 2.7976 C.3 1 LIG1 -0.0232 17 O 2.7507 -1.3405 4.2973 O.3 1 LIG1 -0.4638 18 O 1.8088 4.7357 -0.8647 O.3 1 LIG1 -0.4795 19 C 1.1135 -3.1389 2.4051 C.3 1 LIG1 -0.0258 20 C 0.5186 -4.3192 1.6550 C.ar 1 LIG1 -0.0473 21 C 1.5587 -0.2255 -0.2806 C.ar 1 LIG1 -0.0400 22 C -1.0183 -1.1512 -0.9018 C.ar 1 LIG1 -0.0568 23 C 3.7209 -1.6734 5.2807 C.3 1 LIG1 0.0897 24 C 1.0115 -4.6709 0.3803 C.ar 1 LIG1 -0.0586 25 C -0.5170 -5.0849 2.2333 C.ar 1 LIG1 -0.0586 26 C 1.3974 -1.3862 -1.0590 C.ar 1 LIG1 -0.0600 27 C 3.6837 -3.1744 5.5966 C.3 1 LIG1 -0.0306 28 C 0.1078 -1.8470 -1.3750 C.ar 1 LIG1 -0.0614 29 C 0.4624 -5.7641 -0.3175 C.ar 1 LIG1 -0.0615 30 C -1.0655 -6.1790 1.5360 C.ar 1 LIG1 -0.0615 31 C -0.5778 -6.5175 0.2593 C.ar 1 LIG1 -0.0617 32 H -1.5614 1.8017 3.4070 H 1 LIG1 0.0557 33 H -0.2495 0.6371 4.6264 H 1 LIG1 0.1234 34 H 2.1942 3.1385 1.1505 H 1 LIG1 0.0584 35 H 2.3157 2.2040 -0.3017 H 1 LIG1 0.0584 36 H 1.2732 -0.2825 2.6853 H 1 LIG1 0.0576 37 H -2.3264 -0.5362 2.1324 H 1 LIG1 0.0288 38 H -3.1232 0.9859 2.2541 H 1 LIG1 0.0288 39 H -2.0579 1.7754 0.1441 H 1 LIG1 0.0314 40 H -2.9818 0.3161 -0.0726 H 1 LIG1 0.0314 41 H -0.6583 -2.5148 3.4872 H 1 LIG1 0.0289 42 H -0.4965 -1.8317 1.8989 H 1 LIG1 0.0289 43 H 1.3969 5.4193 -1.3702 H 1 LIG1 0.2951 44 H 1.8898 -2.6754 1.7950 H 1 LIG1 0.0314 45 H 1.6090 -3.5365 3.2906 H 1 LIG1 0.0314 46 H 2.5610 0.0983 -0.0428 H 1 LIG1 0.0636 47 H -2.0055 -1.5230 -1.1339 H 1 LIG1 0.0621 48 H 4.7036 -1.4091 4.8901 H 1 LIG1 0.0694 49 H 3.5775 -1.0831 6.1870 H 1 LIG1 0.0694 50 H 1.8123 -4.1033 -0.0697 H 1 LIG1 0.0620 51 H -0.8955 -4.8376 3.2141 H 1 LIG1 0.0620 52 H 2.2645 -1.9252 -1.4109 H 1 LIG1 0.0618 53 H 4.4508 -3.4347 6.3258 H 1 LIG1 0.0262 54 H 2.7190 -3.4700 6.0098 H 1 LIG1 0.0262 55 H 3.8609 -3.7677 4.6993 H 1 LIG1 0.0262 56 H -0.0179 -2.7410 -1.9679 H 1 LIG1 0.0618 57 H 0.8407 -6.0254 -1.2948 H 1 LIG1 0.0618 58 H -1.8599 -6.7594 1.9817 H 1 LIG1 0.0618 59 H -0.9985 -7.3563 -0.2753 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 3 1 3 1 6 1 4 2 4 1 5 2 10 2 6 3 11 ar 7 3 21 ar 8 4 5 1 9 4 12 1 10 4 32 1 11 5 8 1 12 5 33 1 13 6 9 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 13 2 18 7 17 1 19 8 16 1 20 8 36 1 21 9 14 2 22 9 18 1 23 11 15 1 24 11 22 ar 25 12 15 1 26 12 37 1 27 12 38 1 28 15 39 1 29 15 40 1 30 16 19 1 31 16 41 1 32 16 42 1 33 17 23 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 24 ar 39 20 25 ar 40 21 26 ar 41 21 46 1 42 22 28 ar 43 22 47 1 44 23 27 1 45 23 48 1 46 23 49 1 47 24 29 ar 48 24 50 1 49 25 30 ar 50 25 51 1 51 26 28 ar 52 26 52 1 53 27 53 1 54 27 54 1 55 27 55 1 56 28 56 1 57 29 31 ar 58 29 57 1 59 30 31 ar 60 30 58 1 61 31 59 1 @MOLECULE MASOPROCOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.0686 -4.8600 9.9790 O.3 1 LIG1 -0.5033 2 O 0.8907 1.4164 0.4490 O.3 1 LIG1 -0.5033 3 O -2.9134 -7.5151 9.4530 O.3 1 LIG1 -0.5033 4 O 0.2758 0.6450 -2.1503 O.3 1 LIG1 -0.5033 5 C -1.3523 -3.9674 4.2195 C.3 1 LIG1 -0.0370 6 C -1.2690 -2.8768 3.1048 C.3 1 LIG1 -0.0370 7 C -2.5290 -3.7181 5.2012 C.3 1 LIG1 -0.0247 8 C -0.0918 -3.1256 2.1235 C.3 1 LIG1 -0.0247 9 C -0.0198 -4.1189 4.9905 C.3 1 LIG1 -0.0619 10 C -2.6013 -2.7256 2.3334 C.3 1 LIG1 -0.0619 11 C -2.6277 -4.7204 6.3403 C.ar 1 LIG1 -0.0434 12 C 0.0062 -2.1240 0.9838 C.ar 1 LIG1 -0.0434 13 C -2.3056 -4.3362 7.6590 C.ar 1 LIG1 -0.0133 14 C 0.4108 -0.7976 1.2434 C.ar 1 LIG1 -0.0133 15 C -3.0455 -6.0421 6.0830 C.ar 1 LIG1 -0.0549 16 C -0.3025 -2.5132 -0.3371 C.ar 1 LIG1 -0.0549 17 C -2.3942 -5.2650 8.7151 C.ar 1 LIG1 0.1585 18 C 0.5013 0.1344 0.1911 C.ar 1 LIG1 0.1585 19 C -3.1366 -6.9724 7.1358 C.ar 1 LIG1 -0.0163 20 C -0.2121 -1.5817 -1.3897 C.ar 1 LIG1 -0.0163 21 C -2.8128 -6.5897 8.4525 C.ar 1 LIG1 0.1582 22 C 0.1894 -0.2567 -1.1276 C.ar 1 LIG1 0.1582 23 H -1.5411 -4.9237 3.7295 H 1 LIG1 0.0304 24 H -1.0807 -1.9205 3.5950 H 1 LIG1 0.0304 25 H -3.4831 -3.7624 4.6779 H 1 LIG1 0.0316 26 H -2.4550 -2.7118 5.6158 H 1 LIG1 0.0316 27 H 0.8621 -3.0795 2.6471 H 1 LIG1 0.0316 28 H -0.1646 -4.1323 1.7098 H 1 LIG1 0.0316 29 H 0.7943 -4.4438 4.3446 H 1 LIG1 0.0233 30 H 0.2745 -3.1793 5.4588 H 1 LIG1 0.0233 31 H -0.0812 -4.8726 5.7747 H 1 LIG1 0.0233 32 H -2.5396 -1.9722 1.5489 H 1 LIG1 0.0233 33 H -2.8955 -3.6655 1.8655 H 1 LIG1 0.0233 34 H -3.4154 -2.4003 2.9790 H 1 LIG1 0.0233 35 H -1.9833 -3.3255 7.8636 H 1 LIG1 0.0658 36 H 0.6502 -0.4931 2.2519 H 1 LIG1 0.0658 37 H -3.2958 -6.3460 5.0770 H 1 LIG1 0.0621 38 H -0.6136 -3.5260 -0.5473 H 1 LIG1 0.0621 39 H -3.4569 -7.9834 6.9305 H 1 LIG1 0.0655 40 H -0.4525 -1.8891 -2.3969 H 1 LIG1 0.0655 41 H -2.1226 -5.5373 10.6329 H 1 LIG1 0.2923 42 H 0.9095 1.9354 -0.3414 H 1 LIG1 0.2923 43 H -2.7100 -7.1855 10.3128 H 1 LIG1 0.2923 44 H 0.0453 0.2770 -2.9896 H 1 LIG1 0.2923 @BOND 1 1 17 1 2 1 41 1 3 2 18 1 4 2 42 1 5 3 21 1 6 3 43 1 7 4 22 1 8 4 44 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 23 1 13 6 8 1 14 6 10 1 15 6 24 1 16 7 11 1 17 7 25 1 18 7 26 1 19 8 12 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 13 ar 29 11 15 ar 30 12 14 ar 31 12 16 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 19 ar 37 15 37 1 38 16 20 ar 39 16 38 1 40 17 21 ar 41 18 22 ar 42 19 21 ar 43 19 39 1 44 20 22 ar 45 20 40 1 @MOLECULE MASOPROCOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.9735 0.4237 -0.1020 O.3 1 LIG1 -0.5033 2 O -4.1854 -4.7971 9.1048 O.3 1 LIG1 -0.5033 3 O 0.1012 0.4508 -2.2315 O.3 1 LIG1 -0.5033 4 O -2.6791 -7.0523 9.7167 O.3 1 LIG1 -0.5033 5 C -1.2032 -2.2314 3.5243 C.3 1 LIG1 -0.0370 6 C -1.1624 -3.0939 4.8157 C.3 1 LIG1 -0.0370 7 C -0.6913 -2.9768 2.2686 C.3 1 LIG1 -0.0247 8 C -1.9740 -4.4068 4.7062 C.3 1 LIG1 -0.0247 9 C -2.5918 -1.6030 3.2931 C.3 1 LIG1 -0.0619 10 C 0.2805 -3.3488 5.2947 C.3 1 LIG1 -0.0619 11 C -0.4753 -2.0650 1.0728 C.ar 1 LIG1 -0.0434 12 C -2.1607 -5.1127 6.0384 C.ar 1 LIG1 -0.0434 13 C 0.6567 -1.2256 1.0202 C.ar 1 LIG1 -0.0133 14 C -3.1008 -4.6245 6.9700 C.ar 1 LIG1 -0.0133 15 C -1.4009 -2.0532 0.0090 C.ar 1 LIG1 -0.0549 16 C -1.3992 -6.2587 6.3510 C.ar 1 LIG1 -0.0549 17 C 0.8651 -0.3755 -0.0842 C.ar 1 LIG1 0.1585 18 C -3.2759 -5.2751 8.2071 C.ar 1 LIG1 0.1585 19 C -1.1966 -1.2045 -1.0956 C.ar 1 LIG1 -0.0163 20 C -1.5737 -6.9097 7.5878 C.ar 1 LIG1 -0.0163 21 C -0.0671 -0.3637 -1.1471 C.ar 1 LIG1 0.1582 22 C -2.5119 -6.4192 8.5177 C.ar 1 LIG1 0.1582 23 H -0.5252 -1.3947 3.6993 H 1 LIG1 0.0304 24 H -1.6309 -2.4912 5.5953 H 1 LIG1 0.0304 25 H -1.3846 -3.7715 1.9913 H 1 LIG1 0.0316 26 H 0.2591 -3.4674 2.4771 H 1 LIG1 0.0316 27 H -2.9669 -4.2090 4.3031 H 1 LIG1 0.0316 28 H -1.4956 -5.0900 4.0037 H 1 LIG1 0.0316 29 H -3.3334 -2.3496 3.0099 H 1 LIG1 0.0233 30 H -2.9521 -1.0976 4.1894 H 1 LIG1 0.0233 31 H -2.5613 -0.8575 2.4983 H 1 LIG1 0.0233 32 H 0.2944 -3.7893 6.2917 H 1 LIG1 0.0233 33 H 0.8144 -4.0290 4.6315 H 1 LIG1 0.0233 34 H 0.8496 -2.4204 5.3493 H 1 LIG1 0.0233 35 H 1.3693 -1.2326 1.8323 H 1 LIG1 0.0658 36 H -3.6878 -3.7479 6.7367 H 1 LIG1 0.0658 37 H -2.2723 -2.6909 0.0382 H 1 LIG1 0.0621 38 H -0.6759 -6.6399 5.6450 H 1 LIG1 0.0621 39 H -1.9113 -1.1988 -1.9056 H 1 LIG1 0.0655 40 H -0.9845 -7.7852 7.8182 H 1 LIG1 0.0655 41 H 2.0666 0.9461 -0.8815 H 1 LIG1 0.2923 42 H -4.2027 -5.3239 9.8901 H 1 LIG1 0.2923 43 H 0.8616 1.0068 -2.1889 H 1 LIG1 0.2923 44 H -2.1180 -7.8056 9.8198 H 1 LIG1 0.2923 @BOND 1 1 17 1 2 1 41 1 3 2 18 1 4 2 42 1 5 3 21 1 6 3 43 1 7 4 22 1 8 4 44 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 23 1 13 6 8 1 14 6 10 1 15 6 24 1 16 7 11 1 17 7 25 1 18 7 26 1 19 8 12 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 13 ar 29 11 15 ar 30 12 14 ar 31 12 16 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 19 ar 37 15 37 1 38 16 20 ar 39 16 38 1 40 17 21 ar 41 18 22 ar 42 19 21 ar 43 19 39 1 44 20 22 ar 45 20 40 1 @MOLECULE MASOPROCOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1532 -0.4429 -0.5675 O.3 1 LIG1 -0.5033 2 O -2.2406 -4.5698 9.7446 O.3 1 LIG1 -0.5033 3 O 0.0597 0.3280 -2.3179 O.3 1 LIG1 -0.5033 4 O -2.8806 -7.2669 9.5333 O.3 1 LIG1 -0.5033 5 C -0.8766 -3.6934 2.6798 C.3 1 LIG1 -0.0370 6 C -0.9336 -4.3320 4.0948 C.3 1 LIG1 -0.0370 7 C -1.1260 -2.1662 2.6821 C.3 1 LIG1 -0.0247 8 C -2.2770 -4.0940 4.8249 C.3 1 LIG1 -0.0247 9 C -1.7939 -4.4237 1.6790 C.3 1 LIG1 -0.0619 10 C 0.2727 -3.9215 4.9625 C.3 1 LIG1 -0.0619 11 C -0.8060 -1.5013 1.3542 C.ar 1 LIG1 -0.0434 12 C -2.4379 -4.9348 6.0799 C.ar 1 LIG1 -0.0434 13 C 0.5354 -1.2686 0.9862 C.ar 1 LIG1 -0.0133 14 C -2.2645 -4.3535 7.3539 C.ar 1 LIG1 -0.0133 15 C -1.8445 -1.1110 0.4837 C.ar 1 LIG1 -0.0549 16 C -2.7640 -6.3033 5.9762 C.ar 1 LIG1 -0.0549 17 C 0.8424 -0.6536 -0.2440 C.ar 1 LIG1 0.1585 18 C -2.4123 -5.1366 8.5154 C.ar 1 LIG1 0.1585 19 C -1.5417 -0.4971 -0.7466 C.ar 1 LIG1 -0.0163 20 C -2.9126 -7.0868 7.1372 C.ar 1 LIG1 -0.0163 21 C -0.2015 -0.2670 -1.1157 C.ar 1 LIG1 0.1582 22 C -2.7367 -6.5050 8.4084 C.ar 1 LIG1 0.1582 23 H 0.1407 -3.8516 2.3187 H 1 LIG1 0.0304 24 H -0.8370 -5.4082 3.9437 H 1 LIG1 0.0304 25 H -0.5148 -1.6809 3.4425 H 1 LIG1 0.0316 26 H -2.1617 -1.9523 2.9484 H 1 LIG1 0.0316 27 H -2.3850 -3.0404 5.0849 H 1 LIG1 0.0316 28 H -3.1148 -4.3281 4.1686 H 1 LIG1 0.0316 29 H -2.8482 -4.2476 1.8911 H 1 LIG1 0.0233 30 H -1.6082 -4.0920 0.6573 H 1 LIG1 0.0233 31 H -1.6245 -5.5005 1.6993 H 1 LIG1 0.0233 32 H 0.3237 -4.5151 5.8755 H 1 LIG1 0.0233 33 H 1.2127 -4.0734 4.4316 H 1 LIG1 0.0233 34 H 0.2221 -2.8740 5.2588 H 1 LIG1 0.0233 35 H 1.3342 -1.5645 1.6508 H 1 LIG1 0.0658 36 H -2.0135 -3.3064 7.4427 H 1 LIG1 0.0658 37 H -2.8758 -1.2847 0.7541 H 1 LIG1 0.0621 38 H -2.8990 -6.7557 5.0045 H 1 LIG1 0.0621 39 H -2.3424 -0.2032 -1.4094 H 1 LIG1 0.0655 40 H -3.1612 -8.1340 7.0466 H 1 LIG1 0.0655 41 H 2.2872 -0.0034 -1.3910 H 1 LIG1 0.2923 42 H -2.3678 -5.2029 10.4357 H 1 LIG1 0.2923 43 H 0.9766 0.4274 -2.5142 H 1 LIG1 0.2923 44 H -3.0977 -8.1673 9.3460 H 1 LIG1 0.2923 @BOND 1 1 17 1 2 1 41 1 3 2 18 1 4 2 42 1 5 3 21 1 6 3 43 1 7 4 22 1 8 4 44 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 23 1 13 6 8 1 14 6 10 1 15 6 24 1 16 7 11 1 17 7 25 1 18 7 26 1 19 8 12 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 13 ar 29 11 15 ar 30 12 14 ar 31 12 16 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 19 ar 37 15 37 1 38 16 20 ar 39 16 38 1 40 17 21 ar 41 18 22 ar 42 19 21 ar 43 19 39 1 44 20 22 ar 45 20 40 1 @MOLECULE MASOPROCOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9116 1.3597 0.3812 O.3 1 LIG1 -0.5033 2 O -1.8405 -4.8497 10.0141 O.3 1 LIG1 -0.5033 3 O 0.1641 0.5771 -2.2397 O.3 1 LIG1 -0.5033 4 O -2.7288 -7.4410 9.5407 O.3 1 LIG1 -0.5033 5 C -1.2422 -2.8791 3.1010 C.3 1 LIG1 -0.0370 6 C -1.3055 -3.9636 4.2229 C.3 1 LIG1 -0.0370 7 C -0.1064 -3.1542 2.0787 C.3 1 LIG1 -0.0247 8 C -2.4407 -3.6879 5.2456 C.3 1 LIG1 -0.0247 9 C -2.5985 -2.7057 2.3777 C.3 1 LIG1 -0.0619 10 C 0.0511 -4.1376 4.9457 C.3 1 LIG1 -0.0619 11 C -0.0307 -2.1588 0.9318 C.ar 1 LIG1 -0.0434 12 C -2.5168 -4.6835 6.3922 C.ar 1 LIG1 -0.0434 13 C 0.4082 -0.8398 1.1698 C.ar 1 LIG1 -0.0133 14 C -2.1396 -4.2994 7.6966 C.ar 1 LIG1 -0.0133 15 C -0.3941 -2.5464 -0.3746 C.ar 1 LIG1 -0.0549 16 C -2.9693 -5.9987 6.1560 C.ar 1 LIG1 -0.0549 17 C 0.4806 0.0907 0.1141 C.ar 1 LIG1 0.1585 18 C -2.2096 -5.2257 8.7555 C.ar 1 LIG1 0.1585 19 C -0.3238 -1.6192 -1.4318 C.ar 1 LIG1 -0.0163 20 C -3.0401 -6.9252 7.2145 C.ar 1 LIG1 -0.0163 21 C 0.1110 -0.3003 -1.1933 C.ar 1 LIG1 0.1582 22 C -2.6601 -6.5406 8.5156 C.ar 1 LIG1 0.1582 23 H -1.0182 -1.9247 3.5796 H 1 LIG1 0.0304 24 H -1.5301 -4.9180 3.7445 H 1 LIG1 0.0304 25 H -0.2133 -4.1608 1.6723 H 1 LIG1 0.0316 26 H 0.8667 -3.1245 2.5671 H 1 LIG1 0.0316 27 H -2.3325 -2.6816 5.6526 H 1 LIG1 0.0316 28 H -3.4140 -3.7159 4.7575 H 1 LIG1 0.0316 29 H -2.9272 -3.6416 1.9252 H 1 LIG1 0.0233 30 H -3.3823 -2.3623 3.0508 H 1 LIG1 0.0233 31 H -2.5511 -1.9568 1.5878 H 1 LIG1 0.0233 32 H 0.0040 -4.8867 5.7353 H 1 LIG1 0.0233 33 H 0.8347 -4.4806 4.2722 H 1 LIG1 0.0233 34 H 0.3800 -3.2018 5.3985 H 1 LIG1 0.0233 35 H 0.6902 -0.5390 2.1685 H 1 LIG1 0.0658 36 H -1.7913 -3.2947 7.8874 H 1 LIG1 0.0658 37 H -0.7320 -3.5536 -0.5704 H 1 LIG1 0.0621 38 H -3.2614 -6.3005 5.1607 H 1 LIG1 0.0621 39 H -0.6068 -1.9223 -2.4292 H 1 LIG1 0.0655 40 H -3.3865 -7.9301 7.0224 H 1 LIG1 0.0655 41 H 0.9699 1.9202 -0.3749 H 1 LIG1 0.2923 42 H -1.9353 -5.5632 10.6276 H 1 LIG1 0.2923 43 H 0.4300 1.4507 -2.0044 H 1 LIG1 0.2923 44 H -3.0434 -8.2894 9.2685 H 1 LIG1 0.2923 @BOND 1 1 17 1 2 1 41 1 3 2 18 1 4 2 42 1 5 3 21 1 6 3 43 1 7 4 22 1 8 4 44 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 23 1 13 6 8 1 14 6 10 1 15 6 24 1 16 7 11 1 17 7 25 1 18 7 26 1 19 8 12 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 13 ar 29 11 15 ar 30 12 14 ar 31 12 16 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 19 ar 37 15 37 1 38 16 20 ar 39 16 38 1 40 17 21 ar 41 18 22 ar 42 19 21 ar 43 19 39 1 44 20 22 ar 45 20 40 1 @MOLECULE SUCCIMER 16 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.5767 1.5925 -0.2909 S.3 1 LIG1 -0.1621 2 S -1.8821 -1.1250 1.4788 S.3 1 LIG1 -0.1621 3 O 1.4694 0.2483 -2.0989 O.3 1 LIG1 -0.4798 4 O 1.8452 0.1322 2.3089 O.3 1 LIG1 -0.4798 5 O 2.3047 -1.0169 -0.3774 O.2 1 LIG1 -0.2497 6 O -0.1928 0.7105 3.1836 O.2 1 LIG1 -0.2497 7 C 0.0263 -0.1298 -0.2166 C.3 1 LIG1 0.1209 8 C -0.1193 -0.7430 1.2146 C.3 1 LIG1 0.1209 9 C 1.4011 -0.3468 -0.8728 C.2 1 LIG1 0.3192 10 C 0.4826 0.1168 2.3448 C.2 1 LIG1 0.3192 11 H -0.6473 -0.6834 -0.8721 H 1 LIG1 0.0540 12 H 0.3868 -1.7088 1.2500 H 1 LIG1 0.0540 13 H -0.2555 1.7881 -1.5733 H 1 LIG1 0.1025 14 H -2.0071 -1.9500 0.4356 H 1 LIG1 0.1025 15 H 2.3031 0.1033 -2.5194 H 1 LIG1 0.2951 16 H 2.2141 0.6564 3.0029 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 7 1 3 2 14 1 4 2 8 1 5 3 9 1 6 3 15 1 7 4 10 1 8 4 16 1 9 5 9 2 10 6 10 2 11 7 8 1 12 7 9 1 13 7 11 1 14 8 10 1 15 8 12 1 @MOLECULE SUCCIMER 16 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0390 -1.6246 2.3487 S.3 1 LIG1 -0.1621 2 S 2.5038 -0.9330 -0.7602 S.3 1 LIG1 -0.1621 3 O -0.0912 0.4217 3.5158 O.3 1 LIG1 -0.4798 4 O -0.2979 0.0207 -1.9762 O.3 1 LIG1 -0.4798 5 O -1.3786 -0.4981 1.8501 O.2 1 LIG1 -0.2497 6 O -0.0326 1.6177 -0.3461 O.2 1 LIG1 -0.2497 7 C 1.0457 -0.3268 1.5402 C.3 1 LIG1 0.1209 8 C 0.8808 -0.6263 0.0120 C.3 1 LIG1 0.1209 9 C -0.2856 -0.1473 2.2913 C.2 1 LIG1 0.3192 10 C 0.1320 0.4725 -0.7630 C.2 1 LIG1 0.3192 11 H 1.6064 0.6027 1.6510 H 1 LIG1 0.0540 12 H 0.3090 -1.5493 -0.0975 H 1 LIG1 0.0540 13 H 1.9588 -1.1068 3.5780 H 1 LIG1 0.1025 14 H 2.8730 -1.9000 0.0851 H 1 LIG1 0.1025 15 H -0.9005 0.5288 3.9914 H 1 LIG1 0.2951 16 H -0.7481 0.6904 -2.4673 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 7 1 3 2 14 1 4 2 8 1 5 3 9 1 6 3 15 1 7 4 10 1 8 4 16 1 9 5 9 2 10 6 10 2 11 7 8 1 12 7 9 1 13 7 11 1 14 8 10 1 15 8 12 1 @MOLECULE SUCCIMER 16 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.9758 1.6120 -0.6702 S.3 1 LIG1 -0.1621 2 S -1.2062 0.8336 2.4444 S.3 1 LIG1 -0.1621 3 O 0.8579 -0.5494 -2.1032 O.3 1 LIG1 -0.4798 4 O 1.6065 -0.3908 3.3539 O.3 1 LIG1 -0.4798 5 O 2.3668 0.1954 -0.5391 O.2 1 LIG1 -0.2497 6 O 1.0581 -1.8935 1.7050 O.2 1 LIG1 -0.2497 7 C -0.0239 0.2067 -0.0040 C.3 1 LIG1 0.1209 8 C 0.3066 0.4294 1.5105 C.3 1 LIG1 0.1209 9 C 1.2121 -0.0483 -0.8848 C.2 1 LIG1 0.3192 10 C 1.0295 -0.7567 2.1733 C.2 1 LIG1 0.3192 11 H -0.6684 -0.6695 -0.0912 H 1 LIG1 0.0540 12 H 0.9614 1.2982 1.5950 H 1 LIG1 0.0540 13 H -1.0538 1.1400 -1.9180 H 1 LIG1 0.1025 14 H -1.5700 1.8608 1.6708 H 1 LIG1 0.1025 15 H 1.6077 -0.7016 -2.6575 H 1 LIG1 0.2951 16 H 2.0426 -1.1139 3.7772 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 7 1 3 2 14 1 4 2 8 1 5 3 9 1 6 3 15 1 7 4 10 1 8 4 16 1 9 5 9 2 10 6 10 2 11 7 8 1 12 7 9 1 13 7 11 1 14 8 10 1 15 8 12 1 @MOLECULE SUCCIMER 16 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.6529 -1.5725 1.7636 S.3 1 LIG1 -0.1621 2 S 2.6097 1.2231 -0.1045 S.3 1 LIG1 -0.1621 3 O -0.6064 -0.4534 3.4684 O.3 1 LIG1 -0.4798 4 O -0.8829 -0.5813 -0.9465 O.3 1 LIG1 -0.4798 5 O -1.5665 0.6062 1.6747 O.2 1 LIG1 -0.2497 6 O 1.2375 -0.9037 -1.7546 O.2 1 LIG1 -0.2497 7 C 0.8169 0.0429 1.5984 C.3 1 LIG1 0.1209 8 C 0.9115 0.6082 0.1435 C.3 1 LIG1 0.1209 9 C -0.5910 0.0921 2.2176 C.2 1 LIG1 0.3192 10 C 0.4646 -0.3757 -0.9571 C.2 1 LIG1 0.3192 11 H 1.3896 0.7136 2.2404 H 1 LIG1 0.0540 12 H 0.2764 1.4907 0.0538 H 1 LIG1 0.0540 13 H 1.3298 -1.7560 3.0473 H 1 LIG1 0.1025 14 H 2.5915 2.1016 0.9016 H 1 LIG1 0.1025 15 H -1.4625 -0.4093 3.8657 H 1 LIG1 0.2951 16 H -1.1571 -1.1816 -1.6224 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 7 1 3 2 14 1 4 2 8 1 5 3 9 1 6 3 15 1 7 4 10 1 8 4 16 1 9 5 9 2 10 6 10 2 11 7 8 1 12 7 9 1 13 7 11 1 14 8 10 1 15 8 12 1 @MOLECULE PAROXETINE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.6439 -3.7733 -5.1218 F 1 LIG1 -0.2055 2 O 0.3895 1.3065 0.2368 O.3 1 LIG1 -0.4915 3 O 3.3325 5.1664 0.5298 O.3 1 LIG1 -0.4525 4 O 5.2446 3.9272 0.3170 O.3 1 LIG1 -0.4526 5 N -3.3000 -0.3942 1.4992 N.3 1 LIG1 -0.3156 6 C -1.4648 -1.9904 -0.1282 C.3 1 LIG1 -0.0076 7 C -1.2331 -0.4821 0.1360 C.3 1 LIG1 0.0125 8 C -2.9628 -2.3157 0.0111 C.3 1 LIG1 -0.0332 9 C -1.8734 -0.0869 1.4859 C.3 1 LIG1 0.0024 10 C -3.5077 -1.8309 1.3640 C.3 1 LIG1 -0.0035 11 C 0.2602 -0.1030 0.1032 C.3 1 LIG1 0.0941 12 C -0.9083 -2.4657 -1.4668 C.ar 1 LIG1 -0.0436 13 C 0.0865 -3.4672 -1.5019 C.ar 1 LIG1 -0.0556 14 C -1.3747 -1.9111 -2.6798 C.ar 1 LIG1 -0.0556 15 C 0.6094 -3.9074 -2.7335 C.ar 1 LIG1 -0.0262 16 C -0.8516 -2.3518 -3.9109 C.ar 1 LIG1 -0.0262 17 C 1.6561 1.8504 0.2427 C.ar 1 LIG1 0.1242 18 C 0.1407 -3.3499 -3.9382 C.ar 1 LIG1 0.1234 19 C 1.7417 3.2553 0.3901 C.ar 1 LIG1 0.0256 20 C 2.8543 1.0869 0.1105 C.ar 1 LIG1 -0.0162 21 C 3.0119 3.8536 0.4018 C.ar 1 LIG1 0.1697 22 C 4.1636 3.1076 0.2737 C.ar 1 LIG1 0.1665 23 C 4.1216 1.7130 0.1252 C.ar 1 LIG1 -0.0127 24 C 4.7347 5.2258 0.4778 C.3 1 LIG1 0.2332 25 H -0.9423 -2.5414 0.6557 H 1 LIG1 0.0353 26 H -1.7337 0.0876 -0.6484 H 1 LIG1 0.0352 27 H -3.5312 -1.8479 -0.7938 H 1 LIG1 0.0283 28 H -3.1206 -3.3906 -0.0830 H 1 LIG1 0.0283 29 H -1.7551 0.9831 1.6582 H 1 LIG1 0.0428 30 H -1.3788 -0.5972 2.3138 H 1 LIG1 0.0428 31 H -3.0230 -2.3560 2.1883 H 1 LIG1 0.0424 32 H -4.5751 -2.0417 1.4334 H 1 LIG1 0.0424 33 H 0.7894 -0.6140 0.9092 H 1 LIG1 0.0700 34 H 0.7070 -0.4111 -0.8429 H 1 LIG1 0.0700 35 H -3.7025 -0.0777 2.3703 H 1 LIG1 0.1219 36 H 0.4555 -3.9023 -0.5847 H 1 LIG1 0.0621 37 H -2.1351 -1.1442 -2.6720 H 1 LIG1 0.0621 38 H 1.3707 -4.6732 -2.7542 H 1 LIG1 0.0646 39 H -1.2114 -1.9237 -4.8348 H 1 LIG1 0.0646 40 H 0.8501 3.8562 0.4917 H 1 LIG1 0.0692 41 H 2.8273 0.0142 -0.0047 H 1 LIG1 0.0655 42 H 5.0298 1.1372 0.0251 H 1 LIG1 0.0656 43 H 5.0433 5.8466 -0.3640 H 1 LIG1 0.1166 44 H 5.1169 5.6565 1.4039 H 1 LIG1 0.1166 @BOND 1 1 18 1 2 2 11 1 3 2 17 1 4 3 21 1 5 3 24 1 6 4 22 1 7 4 24 1 8 5 9 1 9 5 10 1 10 5 35 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 25 1 15 7 9 1 16 7 11 1 17 7 26 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 13 ar 28 12 14 ar 29 13 15 ar 30 13 36 1 31 14 16 ar 32 14 37 1 33 15 18 ar 34 15 38 1 35 16 18 ar 36 16 39 1 37 17 19 ar 38 17 20 ar 39 19 21 ar 40 19 40 1 41 20 23 ar 42 20 41 1 43 21 22 ar 44 22 23 ar 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE PAROXETINE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.7014 -3.8944 -5.1210 F 1 LIG1 -0.2055 2 O 0.2149 1.4340 -0.0047 O.3 1 LIG1 -0.4915 3 O 3.4242 5.0392 0.5857 O.3 1 LIG1 -0.4525 4 O 5.2286 3.6347 0.6779 O.3 1 LIG1 -0.4526 5 N -2.1640 -0.5179 2.1200 N.3 1 LIG1 -0.3156 6 C -1.9192 -1.6893 -0.5485 C.3 1 LIG1 -0.0076 7 C -1.5362 -0.2145 -0.2703 C.3 1 LIG1 0.0125 8 C -1.8104 -2.5203 0.7456 C.3 1 LIG1 -0.0332 9 C -2.3483 0.3162 0.9350 C.3 1 LIG1 0.0024 10 C -2.6357 -1.8751 1.8706 C.3 1 LIG1 -0.0035 11 C -0.0211 0.0357 -0.1085 C.3 1 LIG1 0.0941 12 C -1.1993 -2.2946 -1.7538 C.ar 1 LIG1 -0.0436 13 C 0.0057 -3.0235 -1.6185 C.ar 1 LIG1 -0.0556 14 C -1.7487 -2.1119 -3.0420 C.ar 1 LIG1 -0.0556 15 C 0.6443 -3.5617 -2.7527 C.ar 1 LIG1 -0.0262 16 C -1.1104 -2.6508 -4.1758 C.ar 1 LIG1 -0.0262 17 C 1.5124 1.8683 0.1627 C.ar 1 LIG1 0.1242 18 C 0.0865 -3.3767 -4.0315 C.ar 1 LIG1 0.1234 19 C 1.7027 3.2657 0.2801 C.ar 1 LIG1 0.0256 20 C 2.6442 1.0012 0.2212 C.ar 1 LIG1 -0.0162 21 C 3.0077 3.7542 0.4520 C.ar 1 LIG1 0.1697 22 C 4.0946 2.9085 0.5076 C.ar 1 LIG1 0.1665 23 C 3.9486 1.5177 0.3948 C.ar 1 LIG1 -0.0127 24 C 4.8200 4.9773 0.7287 C.3 1 LIG1 0.2332 25 H -2.9785 -1.6919 -0.8118 H 1 LIG1 0.0353 26 H -1.8455 0.3637 -1.1422 H 1 LIG1 0.0352 27 H -2.1674 -3.5353 0.5680 H 1 LIG1 0.0283 28 H -0.7752 -2.6063 1.0754 H 1 LIG1 0.0283 29 H -3.4100 0.3486 0.6866 H 1 LIG1 0.0428 30 H -2.0558 1.3392 1.1727 H 1 LIG1 0.0428 31 H -2.5359 -2.4573 2.7869 H 1 LIG1 0.0424 32 H -3.6961 -1.8594 1.6150 H 1 LIG1 0.0424 33 H 0.3555 -0.4803 0.7757 H 1 LIG1 0.0700 34 H 0.5179 -0.3435 -0.9769 H 1 LIG1 0.0700 35 H -2.6792 -0.1201 2.8929 H 1 LIG1 0.1219 36 H 0.4602 -3.1715 -0.6512 H 1 LIG1 0.0621 37 H -2.6651 -1.5536 -3.1663 H 1 LIG1 0.0621 38 H 1.5648 -4.1155 -2.6417 H 1 LIG1 0.0646 39 H -1.5385 -2.5061 -5.1567 H 1 LIG1 0.0646 40 H 0.8630 3.9436 0.2390 H 1 LIG1 0.0692 41 H 2.5371 -0.0692 0.1341 H 1 LIG1 0.0655 42 H 4.8065 0.8633 0.4393 H 1 LIG1 0.0656 43 H 5.2952 5.5349 -0.0791 H 1 LIG1 0.1166 44 H 5.1089 5.4114 1.6865 H 1 LIG1 0.1166 @BOND 1 1 18 1 2 2 11 1 3 2 17 1 4 3 21 1 5 3 24 1 6 4 22 1 7 4 24 1 8 5 9 1 9 5 10 1 10 5 35 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 25 1 15 7 9 1 16 7 11 1 17 7 26 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 13 ar 28 12 14 ar 29 13 15 ar 30 13 36 1 31 14 16 ar 32 14 37 1 33 15 18 ar 34 15 38 1 35 16 18 ar 36 16 39 1 37 17 19 ar 38 17 20 ar 39 19 21 ar 40 19 40 1 41 20 23 ar 42 20 41 1 43 21 22 ar 44 22 23 ar 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE PAROXETINE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.9482 -4.3367 -4.7510 F 1 LIG1 -0.2055 2 O 0.9469 0.5631 0.7989 O.3 1 LIG1 -0.4915 3 O 4.4261 3.8613 1.6129 O.3 1 LIG1 -0.4525 4 O 4.3811 4.6738 -0.5259 O.3 1 LIG1 -0.4526 5 N -2.7315 0.2315 1.3839 N.3 1 LIG1 -0.3156 6 C -1.7294 -1.9260 -0.3174 C.3 1 LIG1 -0.0076 7 C -0.7865 -1.1138 0.6046 C.3 1 LIG1 0.0125 8 C -2.9784 -1.0927 -0.6678 C.3 1 LIG1 -0.0332 9 C -1.5839 -0.5647 1.8116 C.3 1 LIG1 0.0024 10 C -3.6620 -0.5835 0.6114 C.3 1 LIG1 -0.0035 11 C 0.0188 -0.0092 -0.1136 C.3 1 LIG1 0.0941 12 C -1.0242 -2.5498 -1.5219 C.ar 1 LIG1 -0.0436 13 C -0.4019 -3.8090 -1.3743 C.ar 1 LIG1 -0.0556 14 C -0.9680 -1.8991 -2.7770 C.ar 1 LIG1 -0.0556 15 C 0.2614 -4.4117 -2.4607 C.ar 1 LIG1 -0.0262 16 C -0.3039 -2.5018 -3.8631 C.ar 1 LIG1 -0.0262 17 C 1.7567 1.5861 0.3538 C.ar 1 LIG1 0.1242 18 C 0.3100 -3.7584 -3.7062 C.ar 1 LIG1 0.1234 19 C 2.6534 2.1408 1.2976 C.ar 1 LIG1 0.0256 20 C 1.7368 2.0996 -0.9774 C.ar 1 LIG1 -0.0162 21 C 3.4981 3.1852 0.8890 C.ar 1 LIG1 0.1697 22 C 3.4712 3.6747 -0.3991 C.ar 1 LIG1 0.1665 23 C 2.5975 3.1520 -1.3645 C.ar 1 LIG1 -0.0127 24 C 4.9888 4.8009 0.7338 C.3 1 LIG1 0.2332 25 H -2.0939 -2.7682 0.2737 H 1 LIG1 0.0353 26 H -0.0499 -1.8138 1.0014 H 1 LIG1 0.0352 27 H -2.7215 -0.2373 -1.2922 H 1 LIG1 0.0283 28 H -3.6818 -1.6980 -1.2405 H 1 LIG1 0.0283 29 H -0.9436 0.0488 2.4459 H 1 LIG1 0.0428 30 H -1.9365 -1.3883 2.4338 H 1 LIG1 0.0428 31 H -4.0202 -1.4159 1.2187 H 1 LIG1 0.0424 32 H -4.5313 0.0220 0.3536 H 1 LIG1 0.0424 33 H 0.5726 -0.4321 -0.9520 H 1 LIG1 0.0700 34 H -0.6532 0.7566 -0.5032 H 1 LIG1 0.0700 35 H -3.2041 0.6013 2.1968 H 1 LIG1 0.1219 36 H -0.4293 -4.3190 -0.4224 H 1 LIG1 0.0621 37 H -1.4214 -0.9308 -2.9219 H 1 LIG1 0.0621 38 H 0.7339 -5.3751 -2.3382 H 1 LIG1 0.0646 39 H -0.2637 -1.9982 -4.8176 H 1 LIG1 0.0646 40 H 2.6885 1.7701 2.3114 H 1 LIG1 0.0692 41 H 1.0672 1.7003 -1.7237 H 1 LIG1 0.0655 42 H 2.5841 3.5421 -2.3714 H 1 LIG1 0.0656 43 H 4.8232 5.8074 1.1195 H 1 LIG1 0.1166 44 H 6.0604 4.6203 0.6426 H 1 LIG1 0.1166 @BOND 1 1 18 1 2 2 11 1 3 2 17 1 4 3 21 1 5 3 24 1 6 4 22 1 7 4 24 1 8 5 9 1 9 5 10 1 10 5 35 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 25 1 15 7 9 1 16 7 11 1 17 7 26 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 13 ar 28 12 14 ar 29 13 15 ar 30 13 36 1 31 14 16 ar 32 14 37 1 33 15 18 ar 34 15 38 1 35 16 18 ar 36 16 39 1 37 17 19 ar 38 17 20 ar 39 19 21 ar 40 19 40 1 41 20 23 ar 42 20 41 1 43 21 22 ar 44 22 23 ar 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE PAROXETINE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.0350 -4.3568 -4.6027 F 1 LIG1 -0.2055 2 O 0.7869 0.8235 0.6591 O.3 1 LIG1 -0.4915 3 O 4.4679 3.7916 1.7933 O.3 1 LIG1 -0.4525 4 O 4.7971 4.4721 -0.3666 O.3 1 LIG1 -0.4526 5 N -2.8836 -0.8742 1.9796 N.3 1 LIG1 -0.3156 6 C -1.9557 -1.4006 -0.7455 C.3 1 LIG1 -0.0076 7 C -1.0705 -0.6814 0.3022 C.3 1 LIG1 0.0125 8 C -2.9950 -2.2805 -0.0279 C.3 1 LIG1 -0.0332 9 C -1.9678 0.0535 1.3236 C.3 1 LIG1 0.0024 10 C -3.7908 -1.4632 1.0021 C.3 1 LIG1 -0.0035 11 C -0.0650 0.2899 -0.3462 C.3 1 LIG1 0.0941 12 C -1.1568 -2.1977 -1.7720 C.ar 1 LIG1 -0.0436 13 C -0.3152 -3.2576 -1.3663 C.ar 1 LIG1 -0.0556 14 C -1.2510 -1.8761 -3.1438 C.ar 1 LIG1 -0.0556 15 C 0.4231 -3.9847 -2.3201 C.ar 1 LIG1 -0.0262 16 C -0.5123 -2.6036 -4.0972 C.ar 1 LIG1 -0.0262 17 C 1.7561 1.7289 0.2835 C.ar 1 LIG1 0.1242 18 C 0.3249 -3.6579 -3.6858 C.ar 1 LIG1 0.1234 19 C 2.5748 2.2455 1.3157 C.ar 1 LIG1 0.0256 20 C 1.9698 2.1594 -1.0601 C.ar 1 LIG1 -0.0162 21 C 3.5758 3.1710 0.9799 C.ar 1 LIG1 0.1697 22 C 3.7743 3.5811 -0.3208 C.ar 1 LIG1 0.1665 23 C 2.9846 3.0925 -1.3727 C.ar 1 LIG1 -0.0127 24 C 5.2423 4.6130 0.9578 C.3 1 LIG1 0.2332 25 H -2.5068 -0.6306 -1.2883 H 1 LIG1 0.0353 26 H -0.4966 -1.4338 0.8454 H 1 LIG1 0.0352 27 H -3.6792 -2.7173 -0.7561 H 1 LIG1 0.0283 28 H -2.5054 -3.1149 0.4760 H 1 LIG1 0.0283 29 H -2.5345 0.8501 0.8392 H 1 LIG1 0.0428 30 H -1.3538 0.5244 2.0917 H 1 LIG1 0.0428 31 H -4.5003 -2.1076 1.5218 H 1 LIG1 0.0424 32 H -4.3695 -0.6790 0.5119 H 1 LIG1 0.0424 33 H 0.5437 -0.2342 -1.0840 H 1 LIG1 0.0700 34 H -0.6016 1.0906 -0.8579 H 1 LIG1 0.0700 35 H -3.4194 -0.3781 2.6780 H 1 LIG1 0.1219 36 H -0.2308 -3.5174 -0.3213 H 1 LIG1 0.0621 37 H -1.8888 -1.0687 -3.4726 H 1 LIG1 0.0621 38 H 1.0652 -4.7934 -2.0038 H 1 LIG1 0.0646 39 H -0.5878 -2.3527 -5.1450 H 1 LIG1 0.0646 40 H 2.4341 1.9358 2.3407 H 1 LIG1 0.0692 41 H 1.3655 1.7861 -1.8726 H 1 LIG1 0.0655 42 H 3.1482 3.4197 -2.3888 H 1 LIG1 0.0656 43 H 5.1387 5.6528 1.2697 H 1 LIG1 0.1166 44 H 6.2901 4.3181 1.0246 H 1 LIG1 0.1166 @BOND 1 1 18 1 2 2 11 1 3 2 17 1 4 3 21 1 5 3 24 1 6 4 22 1 7 4 24 1 8 5 9 1 9 5 10 1 10 5 35 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 25 1 15 7 9 1 16 7 11 1 17 7 26 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 13 ar 28 12 14 ar 29 13 15 ar 30 13 36 1 31 14 16 ar 32 14 37 1 33 15 18 ar 34 15 38 1 35 16 18 ar 36 16 39 1 37 17 19 ar 38 17 20 ar 39 19 21 ar 40 19 40 1 41 20 23 ar 42 20 41 1 43 21 22 ar 44 22 23 ar 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE DIDANOSINE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2093 1.4744 0.7184 O.3 1 LIG1 -0.3510 2 O 1.3094 4.3086 0.2039 O.3 1 LIG1 -0.3925 3 O -3.9799 -2.5526 -2.9262 O.2 1 LIG1 -0.2634 4 N -0.9324 -0.2757 -0.3478 N.ar 1 LIG1 -0.2894 5 N -1.3133 -2.7022 0.1124 N.ar 1 LIG1 -0.3303 6 N -2.4153 -0.0983 -2.0620 N.ar 1 LIG1 -0.2286 7 N -2.9192 -3.8135 -1.2842 N.ar 1 LIG1 -0.1976 8 C 0.0981 0.0802 0.6775 C.3 1 LIG1 0.1383 9 C 1.4622 -0.4561 0.2417 C.3 1 LIG1 -0.0048 10 C 1.9780 0.6938 -0.5945 C.3 1 LIG1 -0.0203 11 C 1.4757 1.8958 0.2053 C.3 1 LIG1 0.0843 12 C 1.3314 3.1738 -0.6356 C.3 1 LIG1 0.0705 13 C -1.5238 -1.5113 -0.5545 C.ar 1 LIG1 0.1469 14 C -1.5193 0.5085 -1.2776 C.ar 1 LIG1 0.1004 15 C -2.4069 -1.4040 -1.5818 C.ar 1 LIG1 0.1720 16 C -3.1745 -2.6228 -1.9999 C.ar 1 LIG1 0.3006 17 C -2.0462 -3.8126 -0.3071 C.ar 1 LIG1 0.0988 18 H -0.2808 -0.3382 1.6105 H 1 LIG1 0.0839 19 H 2.0833 -0.5989 1.1270 H 1 LIG1 0.0309 20 H 1.3868 -1.4016 -0.2967 H 1 LIG1 0.0309 21 H 3.0621 0.6842 -0.7102 H 1 LIG1 0.0292 22 H 1.5281 0.6708 -1.5882 H 1 LIG1 0.0292 23 H 2.1541 2.0602 1.0446 H 1 LIG1 0.0620 24 H 2.1872 3.2795 -1.3031 H 1 LIG1 0.0583 25 H 0.4381 3.1443 -1.2591 H 1 LIG1 0.0583 26 H -1.2867 1.5568 -1.3876 H 1 LIG1 0.1030 27 H -0.6468 -2.7420 0.8702 H 1 LIG1 0.1682 28 H 1.2239 5.0808 -0.3342 H 1 LIG1 0.2095 29 H -1.8343 -4.7215 0.2580 H 1 LIG1 0.1028 @BOND 1 1 8 1 2 1 11 1 3 2 12 1 4 2 28 1 5 3 16 2 6 4 13 ar 7 4 14 ar 8 4 8 1 9 5 13 ar 10 5 17 ar 11 5 27 1 12 6 14 ar 13 6 15 ar 14 7 16 ar 15 7 17 ar 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 1 22 10 21 1 23 10 22 1 24 11 12 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 15 ar 29 14 26 1 30 15 16 ar 31 17 29 1 @MOLECULE DIDANOSINE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0104 1.1599 -1.0737 O.3 1 LIG1 -0.3510 2 O 0.9001 4.2176 -0.6712 O.3 1 LIG1 -0.3925 3 O -4.8471 -2.4074 -1.5225 O.2 1 LIG1 -0.2634 4 N -0.7366 -0.4159 -1.0167 N.ar 1 LIG1 -0.2894 5 N -0.9401 -2.8677 -0.5793 N.ar 1 LIG1 -0.3303 6 N -2.9136 -0.0668 -1.5706 N.ar 1 LIG1 -0.2286 7 N -3.1238 -3.8242 -0.8640 N.ar 1 LIG1 -0.1976 8 C 0.7175 -0.1699 -0.7609 C.3 1 LIG1 0.1383 9 C 1.0275 -0.3526 0.7337 C.3 1 LIG1 -0.0048 10 C 1.6433 0.9829 1.1062 C.3 1 LIG1 -0.0203 11 C 0.9784 1.9367 0.1176 C.3 1 LIG1 0.0843 12 C 1.7433 3.2537 -0.0768 C.3 1 LIG1 0.0705 13 C -1.4163 -1.6199 -0.9304 C.ar 1 LIG1 0.1469 14 C -1.6928 0.4534 -1.4099 C.ar 1 LIG1 0.1004 15 C -2.7183 -1.4081 -1.2570 C.ar 1 LIG1 0.1720 16 C -3.6640 -2.5719 -1.2314 C.ar 1 LIG1 0.3006 17 C -1.8514 -3.9239 -0.5671 C.ar 1 LIG1 0.0988 18 H 1.2389 -0.8625 -1.4225 H 1 LIG1 0.0839 19 H 0.1107 -0.5284 1.2991 H 1 LIG1 0.0309 20 H 1.7072 -1.1905 0.8907 H 1 LIG1 0.0309 21 H 1.4663 1.2568 2.1466 H 1 LIG1 0.0292 22 H 2.7211 0.9547 0.9392 H 1 LIG1 0.0292 23 H -0.0524 2.1214 0.4269 H 1 LIG1 0.0620 24 H 2.0622 3.6472 0.8888 H 1 LIG1 0.0583 25 H 2.6398 3.1064 -0.6799 H 1 LIG1 0.0583 26 H -1.4928 1.5004 -1.5850 H 1 LIG1 0.1030 27 H 0.0346 -2.9838 -0.3416 H 1 LIG1 0.1682 28 H 1.3898 5.0179 -0.7846 H 1 LIG1 0.2095 29 H -1.4145 -4.8817 -0.2806 H 1 LIG1 0.1028 @BOND 1 1 8 1 2 1 11 1 3 2 12 1 4 2 28 1 5 3 16 2 6 4 13 ar 7 4 14 ar 8 4 8 1 9 5 13 ar 10 5 17 ar 11 5 27 1 12 6 14 ar 13 6 15 ar 14 7 16 ar 15 7 17 ar 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 1 22 10 21 1 23 10 22 1 24 11 12 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 15 ar 29 14 26 1 30 15 16 ar 31 17 29 1 @MOLECULE DIDANOSINE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0095 1.6015 0.1184 O.3 1 LIG1 -0.3510 2 O 2.0039 3.6236 1.1879 O.3 1 LIG1 -0.3925 3 O -4.2408 -3.0387 -2.5932 O.2 1 LIG1 -0.2634 4 N -1.0355 -0.3466 -0.7008 N.ar 1 LIG1 -0.2894 5 N -1.5145 -2.5592 0.3574 N.ar 1 LIG1 -0.3303 6 N -2.5395 -0.5317 -2.3935 N.ar 1 LIG1 -0.2286 7 N -3.2030 -3.9008 -0.6983 N.ar 1 LIG1 -0.1976 8 C 0.0381 0.2044 0.1776 C.3 1 LIG1 0.1383 9 C 1.4149 -0.2388 -0.3390 C.3 1 LIG1 -0.0048 10 C 2.2258 1.0322 -0.2042 C.3 1 LIG1 -0.0203 11 C 1.1641 2.0838 -0.5242 C.3 1 LIG1 0.0843 12 C 1.4734 3.5362 -0.1191 C.3 1 LIG1 0.0705 13 C -1.6860 -1.5633 -0.5838 C.ar 1 LIG1 0.1469 14 C -1.5967 0.2050 -1.7975 C.ar 1 LIG1 0.1004 15 C -2.5854 -1.6719 -1.5969 C.ar 1 LIG1 0.1720 16 C -3.4187 -2.9157 -1.6873 C.ar 1 LIG1 0.3006 17 C -2.3082 -3.7003 0.2377 C.ar 1 LIG1 0.0988 18 H -0.1983 -0.1455 1.1830 H 1 LIG1 0.0839 19 H 1.8055 -1.0731 0.2443 H 1 LIG1 0.0309 20 H 1.3482 -0.5367 -1.3870 H 1 LIG1 0.0309 21 H 2.5901 1.1286 0.8191 H 1 LIG1 0.0292 22 H 3.0806 1.0685 -0.8799 H 1 LIG1 0.0292 23 H 0.9644 2.0635 -1.5970 H 1 LIG1 0.0620 24 H 2.2094 3.9576 -0.8042 H 1 LIG1 0.0583 25 H 0.5776 4.1533 -0.1947 H 1 LIG1 0.0583 26 H -1.3062 1.1748 -2.1734 H 1 LIG1 0.1030 27 H -0.8330 -2.4427 1.0936 H 1 LIG1 0.1682 28 H 2.1665 4.5330 1.3872 H 1 LIG1 0.2095 29 H -2.1260 -4.4486 1.0105 H 1 LIG1 0.1028 @BOND 1 1 8 1 2 1 11 1 3 2 12 1 4 2 28 1 5 3 16 2 6 4 13 ar 7 4 14 ar 8 4 8 1 9 5 13 ar 10 5 17 ar 11 5 27 1 12 6 14 ar 13 6 15 ar 14 7 16 ar 15 7 17 ar 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 1 22 10 21 1 23 10 22 1 24 11 12 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 15 ar 29 14 26 1 30 15 16 ar 31 17 29 1 @MOLECULE DIDANOSINE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1114 0.8587 -1.1231 O.3 1 LIG1 -0.3510 2 O 0.3260 3.5177 0.0725 O.3 1 LIG1 -0.3925 3 O -4.7369 -2.4910 -1.9169 O.2 1 LIG1 -0.2634 4 N -0.8039 -0.4262 -0.7495 N.ar 1 LIG1 -0.2894 5 N -0.9386 -2.9179 -0.5905 N.ar 1 LIG1 -0.3303 6 N -2.9230 -0.0934 -1.4957 N.ar 1 LIG1 -0.2286 7 N -3.0321 -3.9115 -1.2195 N.ar 1 LIG1 -0.1976 8 C 0.5858 -0.1341 -0.2997 C.3 1 LIG1 0.1383 9 C 0.5850 0.4279 1.1181 C.3 1 LIG1 -0.0048 10 C 1.8674 1.2313 1.1034 C.3 1 LIG1 -0.0203 11 C 1.9434 1.7223 -0.3500 C.3 1 LIG1 0.0843 12 C 1.5298 3.1869 -0.5910 C.3 1 LIG1 0.0705 13 C -1.4298 -1.6562 -0.8633 C.ar 1 LIG1 0.1469 14 C -1.7531 0.4484 -1.1425 C.ar 1 LIG1 0.1004 15 C -2.6978 -1.4544 -1.3097 C.ar 1 LIG1 0.1720 16 C -3.5860 -2.6457 -1.5129 C.ar 1 LIG1 0.3006 17 C -1.7966 -3.9994 -0.7921 C.ar 1 LIG1 0.0988 18 H 1.1469 -1.0633 -0.4061 H 1 LIG1 0.0839 19 H -0.2772 1.0805 1.2633 H 1 LIG1 0.0309 20 H 0.5661 -0.3684 1.8627 H 1 LIG1 0.0309 21 H 1.8773 2.0368 1.8384 H 1 LIG1 0.0292 22 H 2.7121 0.5747 1.3165 H 1 LIG1 0.0292 23 H 2.9645 1.5968 -0.7121 H 1 LIG1 0.0620 24 H 2.3080 3.8526 -0.2169 H 1 LIG1 0.0583 25 H 1.4272 3.3857 -1.6582 H 1 LIG1 0.0583 26 H -1.5804 1.5145 -1.1685 H 1 LIG1 0.1030 27 H 0.0087 -3.0273 -0.2581 H 1 LIG1 0.1682 28 H 0.1240 4.4240 -0.1039 H 1 LIG1 0.2095 29 H -1.3500 -4.9673 -0.5595 H 1 LIG1 0.1028 @BOND 1 1 8 1 2 1 11 1 3 2 12 1 4 2 28 1 5 3 16 2 6 4 13 ar 7 4 14 ar 8 4 8 1 9 5 13 ar 10 5 17 ar 11 5 27 1 12 6 14 ar 13 6 15 ar 14 7 16 ar 15 7 17 ar 16 8 9 1 17 8 18 1 18 9 10 1 19 9 19 1 20 9 20 1 21 10 11 1 22 10 21 1 23 10 22 1 24 11 12 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 15 ar 29 14 26 1 30 15 16 ar 31 17 29 1 @MOLECULE ZALCITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1632 1.4279 0.0784 O.3 1 LIG1 -0.3510 2 O 1.1732 4.2750 0.6868 O.3 1 LIG1 -0.3925 3 O -0.0591 0.4468 -2.6630 O.2 1 LIG1 -0.2444 4 N -0.8950 -0.5222 -0.7284 N.ar 1 LIG1 -0.2726 5 N -1.9694 -0.7411 -2.8416 N.ar 1 LIG1 -0.1783 6 N -3.9199 -1.9060 -3.1026 N.pl3 1 LIG1 -0.3430 7 C 0.2024 0.0368 0.1517 C.3 1 LIG1 0.1398 8 C 1.6152 -0.4103 -0.2640 C.3 1 LIG1 -0.0048 9 C 2.3127 0.9087 -0.5505 C.3 1 LIG1 -0.0203 10 C 1.4861 1.9198 0.2443 C.3 1 LIG1 0.0843 11 C 1.5928 3.3529 -0.2965 C.3 1 LIG1 0.0705 12 C -1.9320 -1.2481 -0.1601 C.ar 1 LIG1 0.0151 13 C -0.9250 -0.2338 -2.1162 C.ar 1 LIG1 0.3521 14 C -2.9576 -1.7375 -0.8909 C.ar 1 LIG1 -0.0056 15 C -2.9415 -1.4530 -2.3073 C.ar 1 LIG1 0.1230 16 H -0.0314 -0.2706 1.1721 H 1 LIG1 0.0839 17 H 2.0801 -0.9253 0.5774 H 1 LIG1 0.0309 18 H 1.6069 -1.0849 -1.1206 H 1 LIG1 0.0309 19 H 3.3638 0.9027 -0.2609 H 1 LIG1 0.0292 20 H 2.2623 1.1319 -1.6167 H 1 LIG1 0.0292 21 H 1.7701 1.8710 1.2976 H 1 LIG1 0.0620 22 H 2.6298 3.5846 -0.5415 H 1 LIG1 0.0583 23 H 1.0086 3.4746 -1.2095 H 1 LIG1 0.0583 24 H -1.9319 -1.4482 0.9018 H 1 LIG1 0.0812 25 H -3.7354 -2.3112 -0.4075 H 1 LIG1 0.0666 26 H 1.2343 5.1469 0.3276 H 1 LIG1 0.2095 27 H -3.8945 -1.6958 -4.0899 H 1 LIG1 0.1437 28 H -4.6777 -2.4517 -2.7192 H 1 LIG1 0.1437 @BOND 1 1 7 1 2 1 10 1 3 2 11 1 4 2 26 1 5 3 13 2 6 4 12 ar 7 4 13 ar 8 4 7 1 9 5 13 ar 10 5 15 ar 11 6 15 1 12 6 27 1 13 6 28 1 14 7 8 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 14 ar 27 12 24 1 28 14 15 ar 29 14 25 1 @MOLECULE ZALCITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1066 1.5963 -0.5932 O.3 1 LIG1 -0.3510 2 O 0.7227 4.5074 0.2019 O.3 1 LIG1 -0.3925 3 O -0.7003 0.7178 -3.2483 O.2 1 LIG1 -0.2444 4 N -0.9058 -0.4388 -1.2536 N.ar 1 LIG1 -0.2726 5 N -2.4885 -0.6430 -3.0249 N.ar 1 LIG1 -0.1783 6 N -4.3190 -2.0050 -2.8772 N.pl3 1 LIG1 -0.3430 7 C 0.3536 0.2275 -0.7291 C.3 1 LIG1 0.1398 8 C 0.8372 -0.2338 0.6484 C.3 1 LIG1 -0.0048 9 C 1.6688 0.9651 1.0375 C.3 1 LIG1 -0.0203 10 C 0.7803 2.1158 0.5556 C.3 1 LIG1 0.0843 11 C 1.5713 3.3792 0.1837 C.3 1 LIG1 0.0705 12 C -1.6599 -1.3496 -0.5204 C.ar 1 LIG1 0.0151 13 C -1.3356 -0.0753 -2.5542 C.ar 1 LIG1 0.3521 14 C -2.7954 -1.9012 -1.0029 C.ar 1 LIG1 -0.0056 15 C -3.2042 -1.5028 -2.3294 C.ar 1 LIG1 0.1230 16 H 1.1145 0.0576 -1.4946 H 1 LIG1 0.0839 17 H 0.0140 -0.3157 1.3568 H 1 LIG1 0.0309 18 H 1.3896 -1.1722 0.5935 H 1 LIG1 0.0309 19 H 1.8807 1.0116 2.1061 H 1 LIG1 0.0292 20 H 2.6186 0.9526 0.5002 H 1 LIG1 0.0292 21 H 0.0383 2.3324 1.3262 H 1 LIG1 0.0620 22 H 2.3624 3.5549 0.9133 H 1 LIG1 0.0583 23 H 2.0470 3.2748 -0.7921 H 1 LIG1 0.0583 24 H -1.3610 -1.6710 0.4635 H 1 LIG1 0.0812 25 H -3.3468 -2.6077 -0.3990 H 1 LIG1 0.0666 26 H 1.2262 5.2681 -0.0448 H 1 LIG1 0.2095 27 H -4.5897 -1.7155 -3.8059 H 1 LIG1 0.1437 28 H -4.8857 -2.6658 -2.3662 H 1 LIG1 0.1437 @BOND 1 1 7 1 2 1 10 1 3 2 11 1 4 2 26 1 5 3 13 2 6 4 12 ar 7 4 13 ar 8 4 7 1 9 5 13 ar 10 5 15 ar 11 6 15 1 12 6 27 1 13 6 28 1 14 7 8 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 14 ar 27 12 24 1 28 14 15 ar 29 14 25 1 @MOLECULE ZALCITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0044 1.6034 -0.4298 O.3 1 LIG1 -0.3510 2 O 1.7956 3.6064 0.9686 O.3 1 LIG1 -0.3925 3 O -0.4220 0.3243 -3.0160 O.2 1 LIG1 -0.2444 4 N -1.0142 -0.4877 -0.9235 N.ar 1 LIG1 -0.2726 5 N -2.2410 -1.0034 -2.8986 N.ar 1 LIG1 -0.1783 6 N -4.1100 -2.3206 -2.8651 N.pl3 1 LIG1 -0.3430 7 C 0.1068 0.2288 -0.1983 C.3 1 LIG1 0.1398 8 C 1.5116 -0.2184 -0.6357 C.3 1 LIG1 -0.0048 9 C 2.2920 1.0691 -0.4784 C.3 1 LIG1 -0.0203 10 C 1.2465 2.1090 -0.8885 C.3 1 LIG1 0.0843 11 C 1.4741 3.5524 -0.4066 C.3 1 LIG1 0.0705 12 C -1.9405 -1.2213 -0.1956 C.ar 1 LIG1 0.0151 13 C -1.1821 -0.3517 -2.3254 C.ar 1 LIG1 0.3521 14 C -2.9822 -1.8546 -0.7778 C.ar 1 LIG1 -0.0056 15 C -3.1068 -1.7202 -2.2107 C.ar 1 LIG1 0.1230 16 H -0.0533 0.0606 0.8675 H 1 LIG1 0.0839 17 H 1.8771 -1.0312 -0.0078 H 1 LIG1 0.0309 18 H 1.5239 -0.5472 -1.6738 H 1 LIG1 0.0309 19 H 2.5878 1.1880 0.5643 H 1 LIG1 0.0292 20 H 3.1907 1.1029 -1.0946 H 1 LIG1 0.0292 21 H 1.1909 2.1248 -1.9776 H 1 LIG1 0.0620 22 H 2.3010 3.9976 -0.9604 H 1 LIG1 0.0583 23 H 0.5929 4.1640 -0.6022 H 1 LIG1 0.0583 24 H -1.8359 -1.3104 0.8762 H 1 LIG1 0.0812 25 H -3.6694 -2.4270 -0.1714 H 1 LIG1 0.0666 26 H 1.9172 4.5109 1.2141 H 1 LIG1 0.2095 27 H -4.1834 -2.2143 -3.8665 H 1 LIG1 0.1437 28 H -4.7883 -2.8740 -2.3624 H 1 LIG1 0.1437 @BOND 1 1 7 1 2 1 10 1 3 2 11 1 4 2 26 1 5 3 13 2 6 4 12 ar 7 4 13 ar 8 4 7 1 9 5 13 ar 10 5 15 ar 11 6 15 1 12 6 27 1 13 6 28 1 14 7 8 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 14 ar 27 12 24 1 28 14 15 ar 29 14 25 1 @MOLECULE ZALCITABINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1374 0.8275 -1.0814 O.3 1 LIG1 -0.3510 2 O 0.7078 3.7351 -0.2043 O.3 1 LIG1 -0.3925 3 O -1.6061 1.6788 -1.0378 O.2 1 LIG1 -0.2444 4 N -0.8152 -0.4945 -0.8445 N.ar 1 LIG1 -0.2726 5 N -2.9432 0.0209 -1.7795 N.ar 1 LIG1 -0.1783 6 N -4.3473 -1.5962 -2.5813 N.pl3 1 LIG1 -0.3430 7 C 0.5069 -0.0797 -0.2356 C.3 1 LIG1 0.1398 8 C 0.3804 0.6049 1.1263 C.3 1 LIG1 -0.0048 9 C 1.6941 1.3605 1.1795 C.3 1 LIG1 -0.0203 10 C 2.0002 1.6538 -0.3006 C.3 1 LIG1 0.0843 11 C 1.8620 3.1231 -0.7427 C.3 1 LIG1 0.0705 12 C -1.0531 -1.8334 -1.1205 C.ar 1 LIG1 0.0151 13 C -1.7841 0.4746 -1.2089 C.ar 1 LIG1 0.3521 14 C -2.2014 -2.2625 -1.6885 C.ar 1 LIG1 -0.0056 15 C -3.1803 -1.2530 -2.0194 C.ar 1 LIG1 0.1230 16 H 1.1219 -0.9795 -0.1781 H 1 LIG1 0.0839 17 H -0.4563 1.3012 1.1468 H 1 LIG1 0.0309 18 H 0.2575 -0.1251 1.9266 H 1 LIG1 0.0309 19 H 1.6447 2.2520 1.8054 H 1 LIG1 0.0292 20 H 2.4696 0.7139 1.5921 H 1 LIG1 0.0292 21 H 3.0199 1.3319 -0.5159 H 1 LIG1 0.0620 22 H 2.7260 3.6919 -0.3985 H 1 LIG1 0.0583 23 H 1.8454 3.1962 -1.8304 H 1 LIG1 0.0583 24 H -0.3099 -2.5762 -0.8685 H 1 LIG1 0.0812 25 H -2.3488 -3.3174 -1.8704 H 1 LIG1 0.0666 26 H 0.6328 4.6068 -0.5610 H 1 LIG1 0.2095 27 H -5.0192 -0.8774 -2.8080 H 1 LIG1 0.1437 28 H -4.5540 -2.5645 -2.7776 H 1 LIG1 0.1437 @BOND 1 1 7 1 2 1 10 1 3 2 11 1 4 2 26 1 5 3 13 2 6 4 12 ar 7 4 13 ar 8 4 7 1 9 5 13 ar 10 5 15 ar 11 6 15 1 12 6 27 1 13 6 28 1 14 7 8 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 21 1 24 11 22 1 25 11 23 1 26 12 14 ar 27 12 24 1 28 14 15 ar 29 14 25 1 @MOLECULE CISAPRIDE 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.9212 -1.4910 -6.3844 Cl 1 LIG1 -0.0816 2 F -0.6354 -8.6168 7.8737 F 1 LIG1 -0.2055 3 O 1.9534 2.0053 1.0600 O.3 1 LIG1 -0.3767 4 O -0.7703 -3.8826 4.9535 O.3 1 LIG1 -0.4919 5 O -1.4462 2.2508 -2.7270 O.2 1 LIG1 -0.2701 6 O -3.1922 0.5554 -4.1315 O.3 1 LIG1 -0.4943 7 N 0.6037 -0.6251 1.5161 N.3 1 LIG1 -0.2996 8 N 0.0796 0.8142 -1.8606 N.am 1 LIG1 -0.3058 9 N -0.8304 -2.0104 -7.5456 N.pl3 1 LIG1 -0.3567 10 C 0.2864 1.4687 -0.5693 C.3 1 LIG1 0.0519 11 C 1.6642 1.0869 0.0107 C.3 1 LIG1 0.0893 12 C -0.8336 1.1070 0.4287 C.3 1 LIG1 -0.0192 13 C 1.6531 -0.3711 0.5277 C.3 1 LIG1 0.0269 14 C -0.7069 -0.3438 0.9247 C.3 1 LIG1 0.0007 15 C 0.7008 -1.9908 2.0315 C.3 1 LIG1 0.0021 16 C -0.1872 -2.2942 3.2508 C.3 1 LIG1 -0.0058 17 C -0.7467 1.2428 -2.8281 C.2 1 LIG1 0.2479 18 C 0.0885 -3.6826 3.8392 C.3 1 LIG1 0.0907 19 C 3.3199 2.0597 1.4391 C.3 1 LIG1 0.0369 20 C -0.7934 0.3742 -4.0555 C.ar 1 LIG1 0.0797 21 C -2.0263 0.0695 -4.6920 C.ar 1 LIG1 0.1340 22 C 0.4155 -0.1174 -4.5996 C.ar 1 LIG1 -0.0259 23 C -0.6882 -5.0777 5.6356 C.ar 1 LIG1 0.1207 24 C -2.0124 -0.7333 -5.8623 C.ar 1 LIG1 0.0029 25 C 0.4163 -0.9128 -5.7591 C.ar 1 LIG1 0.0625 26 C -0.8037 -1.2229 -6.3938 C.ar 1 LIG1 0.0466 27 C -1.5536 -5.2460 6.7365 C.ar 1 LIG1 -0.0172 28 C 0.2018 -6.1295 5.2991 C.ar 1 LIG1 -0.0172 29 C -4.4286 0.2670 -4.7678 C.3 1 LIG1 0.0788 30 C -1.5383 -6.4349 7.4912 C.ar 1 LIG1 -0.0230 31 C 0.2173 -7.3190 6.0539 C.ar 1 LIG1 -0.0230 32 C -0.6520 -7.4728 7.1497 C.ar 1 LIG1 0.1236 33 H 0.2754 2.5474 -0.7377 H 1 LIG1 0.0525 34 H 2.4174 1.1979 -0.7718 H 1 LIG1 0.0627 35 H -0.7777 1.7782 1.2866 H 1 LIG1 0.0296 36 H -1.8160 1.2692 -0.0160 H 1 LIG1 0.0296 37 H 2.6263 -0.6145 0.9529 H 1 LIG1 0.0452 38 H 1.5267 -1.0494 -0.3175 H 1 LIG1 0.0452 39 H -0.8980 -1.0317 0.0996 H 1 LIG1 0.0427 40 H -1.4950 -0.5156 1.6566 H 1 LIG1 0.0427 41 H 0.4844 -2.7036 1.2343 H 1 LIG1 0.0428 42 H 1.7341 -2.1781 2.3271 H 1 LIG1 0.0428 43 H 0.5981 -0.0351 -2.0291 H 1 LIG1 0.1494 44 H -0.0198 -1.5389 4.0197 H 1 LIG1 0.0310 45 H -1.2409 -2.2353 2.9795 H 1 LIG1 0.0310 46 H -0.0934 -4.4458 3.0807 H 1 LIG1 0.0697 47 H 1.1321 -3.7506 4.1507 H 1 LIG1 0.0697 48 H 3.4508 2.8240 2.2050 H 1 LIG1 0.0524 49 H 3.6654 1.1144 1.8566 H 1 LIG1 0.0524 50 H 3.9558 2.3242 0.5934 H 1 LIG1 0.0524 51 H 1.3607 0.1212 -4.1333 H 1 LIG1 0.0641 52 H -2.9277 -0.9914 -6.3728 H 1 LIG1 0.0673 53 H -2.2371 -4.4538 7.0051 H 1 LIG1 0.0655 54 H 0.8834 -6.0492 4.4662 H 1 LIG1 0.0655 55 H 0.0258 -2.3208 -7.9831 H 1 LIG1 0.1424 56 H -1.6886 -2.1818 -8.0495 H 1 LIG1 0.1424 57 H -5.2377 0.7337 -4.2061 H 1 LIG1 0.0660 58 H -4.4590 0.6676 -5.7820 H 1 LIG1 0.0660 59 H -4.6233 -0.8059 -4.7943 H 1 LIG1 0.0660 60 H -2.2066 -6.5503 8.3317 H 1 LIG1 0.0647 61 H 0.8979 -8.1154 5.7914 H 1 LIG1 0.0647 @BOND 1 1 25 1 2 2 32 1 3 3 19 1 4 3 11 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 10 1 14 8 17 am 15 8 43 1 16 9 26 1 17 9 55 1 18 9 56 1 19 10 11 1 20 10 12 1 21 10 33 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 19 50 1 43 20 21 ar 44 20 22 ar 45 21 24 ar 46 22 25 ar 47 22 51 1 48 23 27 ar 49 23 28 ar 50 24 26 ar 51 24 52 1 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C -0.4207 -3.7359 3.9546 C.3 1 LIG1 0.0907 19 C -0.8507 3.4443 1.1231 C.3 1 LIG1 0.0369 20 C -0.3395 0.1555 -3.9608 C.ar 1 LIG1 0.0797 21 C -0.4275 0.7744 -5.2364 C.ar 1 LIG1 0.1340 22 C -1.2913 -0.8222 -3.5899 C.ar 1 LIG1 -0.0259 23 C -0.2203 -5.6464 5.3991 C.ar 1 LIG1 0.1207 24 C -1.4823 0.3982 -6.1083 C.ar 1 LIG1 0.0029 25 C -2.3325 -1.1857 -4.4620 C.ar 1 LIG1 0.0625 26 C -2.4292 -0.5723 -5.7276 C.ar 1 LIG1 0.0466 27 C 0.6131 -6.6030 6.0153 C.ar 1 LIG1 -0.0172 28 C -1.6165 -5.6983 5.6430 C.ar 1 LIG1 -0.0172 29 C 0.4390 2.3478 -6.8457 C.3 1 LIG1 0.0788 30 C 0.0737 -7.5937 6.8584 C.ar 1 LIG1 -0.0230 31 C -2.1564 -6.6893 6.4864 C.ar 1 LIG1 -0.0230 32 C -1.3126 -7.6372 7.0943 C.ar 1 LIG1 0.1236 33 H 1.9622 1.7613 -0.9486 H 1 LIG1 0.0525 34 H 1.1719 1.9308 1.3073 H 1 LIG1 0.0627 35 H 2.6247 -0.6994 -0.9936 H 1 LIG1 0.0296 36 H 2.8808 0.0884 0.5391 H 1 LIG1 0.0296 37 H -1.1114 0.0317 0.5575 H 1 LIG1 0.0452 38 H -0.8845 0.7978 2.1074 H 1 LIG1 0.0452 39 H 1.8593 -2.0999 0.8829 H 1 LIG1 0.0427 40 H 0.5153 -1.7142 -0.1620 H 1 LIG1 0.0427 41 H -0.9380 -1.2235 3.1313 H 1 LIG1 0.0428 42 H -1.0171 -2.1892 1.6848 H 1 LIG1 0.0428 43 H -0.5809 0.5210 -1.5067 H 1 LIG1 0.1494 44 H 1.0268 -3.4339 2.4009 H 1 LIG1 0.0310 45 H 1.2226 -2.3565 3.7644 H 1 LIG1 0.0310 46 H -0.9535 -3.1454 4.7017 H 1 LIG1 0.0697 47 H -1.1572 -4.2185 3.3100 H 1 LIG1 0.0697 48 H -1.4475 4.2347 0.6681 H 1 LIG1 0.0524 49 H -1.4842 2.9263 1.8427 H 1 LIG1 0.0524 50 H -0.0256 3.9166 1.6576 H 1 LIG1 0.0524 51 H -1.2249 -1.3117 -2.6287 H 1 LIG1 0.0641 52 H -1.5873 0.8481 -7.0837 H 1 LIG1 0.0673 53 H 1.6785 -6.5762 5.8391 H 1 LIG1 0.0655 54 H -2.2958 -4.9891 5.1953 H 1 LIG1 0.0655 55 H -4.1158 -1.6431 -6.3847 H 1 LIG1 0.1424 56 H -3.5034 -0.5248 -7.5418 H 1 LIG1 0.1424 57 H 1.2557 3.0625 -6.9458 H 1 LIG1 0.0660 58 H 0.5424 1.6161 -7.6481 H 1 LIG1 0.0660 59 H -0.4952 2.8966 -6.9718 H 1 LIG1 0.0660 60 H 0.7236 -8.3200 7.3237 H 1 LIG1 0.0647 61 H -3.2206 -6.7222 6.6672 H 1 LIG1 0.0647 @BOND 1 1 25 1 2 2 32 1 3 3 19 1 4 3 11 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 10 1 14 8 17 am 15 8 43 1 16 9 26 1 17 9 55 1 18 9 56 1 19 10 11 1 20 10 12 1 21 10 33 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 19 50 1 43 20 21 ar 44 20 22 ar 45 21 24 ar 46 22 25 ar 47 22 51 1 48 23 27 ar 49 23 28 ar 50 24 26 ar 51 24 52 1 52 25 26 ar 53 27 30 ar 54 27 53 1 55 28 31 ar 56 28 54 1 57 29 57 1 58 29 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 @MOLECULE CISAPRIDE 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.2477 2.1263 -7.0000 Cl 1 LIG1 -0.0816 2 F -0.9605 -8.1455 8.6418 F 1 LIG1 -0.2055 3 O 2.3606 1.0712 -0.9254 O.3 1 LIG1 -0.3767 4 O -1.1167 -3.6683 5.3419 O.3 1 LIG1 -0.4919 5 O -0.2846 -1.1984 -1.9919 O.2 1 LIG1 -0.2701 6 O -2.2222 -1.6522 -3.9845 O.3 1 LIG1 -0.4943 7 N 0.2802 -0.6725 1.6807 N.3 1 LIG1 -0.2996 8 N -0.2073 1.0769 -1.9057 N.am 1 LIG1 -0.3058 9 N -0.8528 0.3218 -8.2330 N.pl3 1 LIG1 -0.3567 10 C -0.0069 1.3548 -0.4785 C.3 1 LIG1 0.0519 11 C 1.3712 0.9343 0.0908 C.3 1 LIG1 0.0893 12 C -1.1843 0.9311 0.4272 C.3 1 LIG1 -0.0192 13 C 1.3515 -0.4837 0.7024 C.3 1 LIG1 0.0269 14 C -1.0202 -0.4719 1.0382 C.3 1 LIG1 0.0007 15 C 0.3886 -1.9897 2.3092 C.3 1 LIG1 0.0021 16 C -0.5237 -2.2118 3.5281 C.3 1 LIG1 -0.0058 17 C -0.3072 -0.1012 -2.5446 C.2 1 LIG1 0.2479 18 C -0.2356 -3.5415 4.2343 C.3 1 LIG1 0.0907 19 C 3.6963 1.1284 -0.4498 C.3 1 LIG1 0.0369 20 C -0.4820 0.0092 -4.0343 C.ar 1 LIG1 0.0797 21 C -1.4296 -0.7942 -4.7229 C.ar 1 LIG1 0.1340 22 C 0.3378 0.9034 -4.7604 C.ar 1 LIG1 -0.0259 23 C -1.0279 -4.8019 6.1211 C.ar 1 LIG1 0.1207 24 C -1.5356 -0.6705 -6.1327 C.ar 1 LIG1 0.0029 25 C 0.2230 1.0175 -6.1571 C.ar 1 LIG1 0.0625 26 C -0.7188 0.2273 -6.8470 C.ar 1 LIG1 0.0466 27 C -1.9157 -4.8982 7.2129 C.ar 1 LIG1 -0.0172 28 C -0.1104 -5.8589 5.8913 C.ar 1 LIG1 -0.0172 29 C -3.1633 -2.4692 -4.6653 C.3 1 LIG1 0.0788 30 C -1.8955 -6.0213 8.0624 C.ar 1 LIG1 -0.0230 31 C -0.0901 -6.9825 6.7410 C.ar 1 LIG1 -0.0230 32 C -0.9818 -7.0647 7.8265 C.ar 1 LIG1 0.1236 33 H -0.0059 2.4454 -0.4705 H 1 LIG1 0.0525 34 H 1.6016 1.6339 0.8967 H 1 LIG1 0.0627 35 H -1.2515 1.6427 1.2510 H 1 LIG1 0.0296 36 H -2.1319 1.0058 -0.1074 H 1 LIG1 0.0296 37 H 2.3079 -0.6648 1.1923 H 1 LIG1 0.0452 38 H 1.2766 -1.2342 -0.0832 H 1 LIG1 0.0452 39 H -1.1838 -1.2374 0.2815 H 1 LIG1 0.0427 40 H -1.8197 -0.6035 1.7659 H 1 LIG1 0.0427 41 H 0.2056 -2.7691 1.5677 H 1 LIG1 0.0428 42 H 1.4172 -2.1323 2.6436 H 1 LIG1 0.0428 43 H -0.2557 1.8962 -2.4931 H 1 LIG1 0.1494 44 H -0.3907 -1.3932 4.2364 H 1 LIG1 0.0310 45 H -1.5713 -2.1987 3.2286 H 1 LIG1 0.0310 46 H -0.3844 -4.3676 3.5370 H 1 LIG1 0.0697 47 H 0.8014 -3.5619 4.5735 H 1 LIG1 0.0697 48 H 4.3703 1.2967 -1.2895 H 1 LIG1 0.0524 49 H 3.8321 1.9492 0.2554 H 1 LIG1 0.0524 50 H 3.9973 0.1979 0.0308 H 1 LIG1 0.0524 51 H 1.0742 1.5061 -4.2480 H 1 LIG1 0.0641 52 H -2.2463 -1.2589 -6.6926 H 1 LIG1 0.0673 53 H -2.6202 -4.1013 7.4007 H 1 LIG1 0.0655 54 H 0.5888 -5.8323 5.0696 H 1 LIG1 0.0655 55 H -0.2379 0.9118 -8.7758 H 1 LIG1 0.1424 56 H -1.4743 -0.2856 -8.7473 H 1 LIG1 0.1424 57 H -3.6899 -3.0893 -3.9400 H 1 LIG1 0.0660 58 H -3.9094 -1.8688 -5.1874 H 1 LIG1 0.0660 59 H -2.6730 -3.1375 -5.3744 H 1 LIG1 0.0660 60 H -2.5810 -6.0819 8.8948 H 1 LIG1 0.0647 61 H 0.6116 -7.7832 6.5594 H 1 LIG1 0.0647 @BOND 1 1 25 1 2 2 32 1 3 3 19 1 4 3 11 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 10 1 14 8 17 am 15 8 43 1 16 9 26 1 17 9 55 1 18 9 56 1 19 10 11 1 20 10 12 1 21 10 33 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 19 50 1 43 20 21 ar 44 20 22 ar 45 21 24 ar 46 22 25 ar 47 22 51 1 48 23 27 ar 49 23 28 ar 50 24 26 ar 51 24 52 1 52 25 26 ar 53 27 30 ar 54 27 53 1 55 28 31 ar 56 28 54 1 57 29 57 1 58 29 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 @MOLECULE CISAPRIDE 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.0130 -2.8911 -4.3594 Cl 1 LIG1 -0.0816 2 F -1.4066 -8.7967 7.8189 F 1 LIG1 -0.2055 3 O 0.5980 2.2590 1.5155 O.3 1 LIG1 -0.3767 4 O 0.4330 -4.6499 4.5973 O.3 1 LIG1 -0.4919 5 O 1.6667 1.0762 -3.3267 O.2 1 LIG1 -0.2701 6 O 0.1901 1.9828 -5.5411 O.3 1 LIG1 -0.4943 7 N 0.1275 -0.6911 1.6734 N.3 1 LIG1 -0.2996 8 N 0.0717 0.6932 -1.7606 N.am 1 LIG1 -0.3058 9 N -3.1271 -1.3107 -6.9439 N.pl3 1 LIG1 -0.3567 10 C 0.8169 1.1227 -0.5781 C.3 1 LIG1 0.0519 11 C -0.1554 1.5383 0.5454 C.3 1 LIG1 0.0893 12 C 1.7648 0.0116 -0.0798 C.3 1 LIG1 -0.0192 13 C -0.8307 0.2941 1.1693 C.3 1 LIG1 0.0269 14 C 0.9902 -1.1431 0.5789 C.3 1 LIG1 0.0007 15 C -0.5686 -1.7989 2.3280 C.3 1 LIG1 0.0021 16 C 0.3347 -2.7665 3.1122 C.3 1 LIG1 -0.0058 17 C 0.5395 0.6887 -3.0191 C.2 1 LIG1 0.2479 18 C -0.4723 -3.7989 3.9078 C.3 1 LIG1 0.0907 19 C -0.1801 3.0453 2.4045 C.3 1 LIG1 0.0369 20 C -0.4318 0.1938 -4.0560 C.ar 1 LIG1 0.0797 21 C -0.5648 0.8488 -5.3094 C.ar 1 LIG1 0.1340 22 C -1.1973 -0.9641 -3.7863 C.ar 1 LIG1 -0.0259 23 C -0.0860 -5.6592 5.3798 C.ar 1 LIG1 0.1207 24 C -1.4769 0.3246 -6.2621 C.ar 1 LIG1 0.0029 25 C -2.0983 -1.4733 -4.7380 C.ar 1 LIG1 0.0625 26 C -2.2396 -0.8257 -5.9822 C.ar 1 LIG1 0.0466 27 C 0.8379 -6.4866 6.0513 C.ar 1 LIG1 -0.0172 28 C -1.4725 -5.9084 5.5452 C.ar 1 LIG1 -0.0172 29 C 0.0744 2.6364 -6.7966 C.3 1 LIG1 0.0788 30 C 0.3970 -7.5426 6.8723 C.ar 1 LIG1 -0.0230 31 C -1.9137 -6.9647 6.3664 C.ar 1 LIG1 -0.0230 32 C -0.9803 -7.7821 7.0302 C.ar 1 LIG1 0.1236 33 H 1.4096 1.9962 -0.8568 H 1 LIG1 0.0525 34 H -0.9142 2.2014 0.1254 H 1 LIG1 0.0627 35 H 2.3825 -0.3654 -0.8954 H 1 LIG1 0.0296 36 H 2.4566 0.4332 0.6505 H 1 LIG1 0.0296 37 H -1.4745 -0.1752 0.4239 H 1 LIG1 0.0452 38 H -1.4963 0.6055 1.9738 H 1 LIG1 0.0452 39 H 1.7178 -1.8653 0.9467 H 1 LIG1 0.0427 40 H 0.3948 -1.6621 -0.1738 H 1 LIG1 0.0427 41 H -1.2926 -1.3868 3.0323 H 1 LIG1 0.0428 42 H -1.1512 -2.3562 1.5928 H 1 LIG1 0.0428 43 H -0.8740 0.3739 -1.6115 H 1 LIG1 0.1494 44 H 1.0045 -3.2964 2.4355 H 1 LIG1 0.0310 45 H 0.9666 -2.1999 3.7972 H 1 LIG1 0.0310 46 H -1.1253 -3.2889 4.6179 H 1 LIG1 0.0697 47 H -1.0949 -4.3822 3.2274 H 1 LIG1 0.0697 48 H 0.4826 3.5982 3.0701 H 1 LIG1 0.0524 49 H -0.7886 3.7708 1.8634 H 1 LIG1 0.0524 50 H -0.8327 2.4329 3.0260 H 1 LIG1 0.0524 51 H -1.0921 -1.4806 -2.8429 H 1 LIG1 0.0641 52 H -1.6111 0.7955 -7.2239 H 1 LIG1 0.0673 53 H 1.8970 -6.3092 5.9352 H 1 LIG1 0.0655 54 H -2.2187 -5.3037 5.0530 H 1 LIG1 0.0655 55 H -3.6402 -2.1678 -6.7929 H 1 LIG1 0.1424 56 H -3.1890 -0.8974 -7.8632 H 1 LIG1 0.1424 57 H 0.7436 3.4965 -6.8154 H 1 LIG1 0.0660 58 H 0.3620 1.9783 -7.6176 H 1 LIG1 0.0660 59 H -0.9387 3.0046 -6.9632 H 1 LIG1 0.0660 60 H 1.1156 -8.1684 7.3806 H 1 LIG1 0.0647 61 H -2.9712 -7.1481 6.4873 H 1 LIG1 0.0647 @BOND 1 1 25 1 2 2 32 1 3 3 19 1 4 3 11 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 10 1 14 8 17 am 15 8 43 1 16 9 26 1 17 9 55 1 18 9 56 1 19 10 11 1 20 10 12 1 21 10 33 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 41 1 33 15 42 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 20 1 38 18 46 1 39 18 47 1 40 19 48 1 41 19 49 1 42 19 50 1 43 20 21 ar 44 20 22 ar 45 21 24 ar 46 22 25 ar 47 22 51 1 48 23 27 ar 49 23 28 ar 50 24 26 ar 51 24 52 1 52 25 26 ar 53 27 30 ar 54 27 53 1 55 28 31 ar 56 28 54 1 57 29 57 1 58 29 58 1 59 29 59 1 60 30 32 ar 61 30 60 1 62 31 32 ar 63 31 61 1 @MOLECULE GRANISETRON 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 5.0306 3.0132 3.0105 O.2 1 LIG1 -0.2684 2 N 0.3771 1.1625 0.3788 N.3 1 LIG1 -0.2993 3 N 3.2757 1.5839 3.0811 N.am 1 LIG1 -0.3071 4 N 6.5517 0.7881 4.2377 N.ar 1 LIG1 -0.1656 5 N 6.8084 -0.1552 5.1798 N.ar 1 LIG1 -0.2660 6 C 0.1580 0.9185 1.8068 C.3 1 LIG1 0.0121 7 C 1.7846 0.9393 0.0373 C.3 1 LIG1 0.0121 8 C 0.8797 2.0283 2.6074 C.3 1 LIG1 -0.0188 9 C 2.6342 2.0456 0.7076 C.3 1 LIG1 -0.0188 10 C 2.3494 2.2969 2.2088 C.3 1 LIG1 0.0263 11 C 0.5081 -0.5372 2.2127 C.3 1 LIG1 -0.0372 12 C 2.2315 -0.5169 0.3283 C.3 1 LIG1 -0.0372 13 C 1.8925 -1.0137 1.7430 C.3 1 LIG1 -0.0502 14 C -0.5498 0.4328 -0.4811 C.3 1 LIG1 -0.0122 15 C 4.5132 1.9749 3.4218 C.2 1 LIG1 0.2650 16 C 5.2568 1.0016 4.2719 C.ar 1 LIG1 0.1547 17 C 4.6201 0.2014 5.2894 C.ar 1 LIG1 0.0321 18 C 5.6741 -0.5648 5.8631 C.ar 1 LIG1 0.0693 19 C 3.3179 0.0061 5.8177 C.ar 1 LIG1 -0.0503 20 C 5.4511 -1.4936 6.8966 C.ar 1 LIG1 -0.0360 21 C 8.1737 -0.6073 5.3551 C.3 1 LIG1 0.0309 22 C 3.0844 -0.9205 6.8544 C.ar 1 LIG1 -0.0610 23 C 4.1469 -1.6720 7.3923 C.ar 1 LIG1 -0.0597 24 H -0.9071 1.0521 2.0015 H 1 LIG1 0.0463 25 H 1.8878 1.0911 -1.0381 H 1 LIG1 0.0463 26 H 0.3258 2.9522 2.4346 H 1 LIG1 0.0298 27 H 0.7933 1.8450 3.6792 H 1 LIG1 0.0298 28 H 3.6962 1.8692 0.5327 H 1 LIG1 0.0298 29 H 2.4141 2.9750 0.1805 H 1 LIG1 0.0298 30 H 2.5266 3.3577 2.3974 H 1 LIG1 0.0499 31 H 0.4261 -0.6542 3.2937 H 1 LIG1 0.0280 32 H -0.2446 -1.2066 1.7956 H 1 LIG1 0.0280 33 H 1.7551 -1.1810 -0.3931 H 1 LIG1 0.0280 34 H 3.3019 -0.6217 0.1489 H 1 LIG1 0.0280 35 H 2.6598 -0.7075 2.4453 H 1 LIG1 0.0266 36 H 1.9288 -2.1033 1.7644 H 1 LIG1 0.0266 37 H -0.3878 0.7027 -1.5249 H 1 LIG1 0.0391 38 H -0.4439 -0.6478 -0.3928 H 1 LIG1 0.0391 39 H -1.5791 0.6913 -0.2308 H 1 LIG1 0.0391 40 H 2.9573 0.6966 3.4418 H 1 LIG1 0.1493 41 H 2.4847 0.5725 5.4299 H 1 LIG1 0.0625 42 H 6.2724 -2.0616 7.3076 H 1 LIG1 0.0639 43 H 8.3443 -0.8801 6.3968 H 1 LIG1 0.0473 44 H 8.3533 -1.4783 4.7246 H 1 LIG1 0.0473 45 H 8.8746 0.1827 5.0821 H 1 LIG1 0.0473 46 H 2.0842 -1.0542 7.2399 H 1 LIG1 0.0618 47 H 3.9613 -2.3803 8.1865 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 14 1 3 2 6 1 4 2 7 1 5 3 15 am 6 3 40 1 7 3 10 1 8 4 5 ar 9 4 16 ar 10 5 18 ar 11 5 21 1 12 6 8 1 13 6 11 1 14 6 24 1 15 7 9 1 16 7 12 1 17 7 25 1 18 8 10 1 19 8 26 1 20 8 27 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 30 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 14 39 1 36 15 16 1 37 16 17 ar 38 17 18 ar 39 17 19 ar 40 18 20 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE GRANISETRON 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5965 -0.9159 4.1373 O.2 1 LIG1 -0.2684 2 N 0.0423 0.6997 0.4596 N.3 1 LIG1 -0.2993 3 N 3.2556 0.2526 3.1134 N.am 1 LIG1 -0.3071 4 N 3.8064 -1.9500 5.8407 N.ar 1 LIG1 -0.1656 5 N 4.8087 -1.8056 6.7455 N.ar 1 LIG1 -0.2660 6 C 0.4909 1.9835 1.0089 C.3 1 LIG1 0.0121 7 C 1.1671 -0.0192 -0.1479 C.3 1 LIG1 0.0121 8 C 1.4172 1.6970 2.2143 C.3 1 LIG1 -0.0188 9 C 2.1391 -0.4397 0.9799 C.3 1 LIG1 -0.0188 10 C 2.5802 0.7240 1.9011 C.3 1 LIG1 0.0263 11 C 1.0939 2.9035 -0.0850 C.3 1 LIG1 -0.0372 12 C 1.8093 0.7841 -1.3094 C.3 1 LIG1 -0.0372 13 C 2.1785 2.2321 -0.9447 C.3 1 LIG1 -0.0502 14 C -1.1127 0.8206 -0.4247 C.3 1 LIG1 -0.0122 15 C 2.7484 -0.4835 4.1187 C.2 1 LIG1 0.2650 16 C 3.7251 -0.8096 5.1955 C.ar 1 LIG1 0.1547 17 C 4.6777 0.1473 5.6993 C.ar 1 LIG1 0.0321 18 C 5.3906 -0.5477 6.7168 C.ar 1 LIG1 0.0693 19 C 5.0445 1.4956 5.4571 C.ar 1 LIG1 -0.0503 20 C 6.4317 0.0540 7.4482 C.ar 1 LIG1 -0.0360 21 C 5.1411 -2.9290 7.5979 C.3 1 LIG1 0.0309 22 C 6.0840 2.1085 6.1865 C.ar 1 LIG1 -0.0610 23 C 6.7796 1.3899 7.1782 C.ar 1 LIG1 -0.0597 24 H -0.3853 2.4941 1.4111 H 1 LIG1 0.0463 25 H 0.7755 -0.9437 -0.5746 H 1 LIG1 0.0463 26 H 1.8105 2.6308 2.6172 H 1 LIG1 0.0298 27 H 0.7911 1.2796 3.0028 H 1 LIG1 0.0298 28 H 1.6302 -1.2024 1.5689 H 1 LIG1 0.0298 29 H 3.0147 -0.9332 0.5572 H 1 LIG1 0.0298 30 H 3.3542 1.2836 1.3851 H 1 LIG1 0.0499 31 H 0.2925 3.2421 -0.7419 H 1 LIG1 0.0280 32 H 1.4937 3.8106 0.3689 H 1 LIG1 0.0280 33 H 2.6915 0.2622 -1.6811 H 1 LIG1 0.0280 34 H 1.1149 0.8054 -2.1495 H 1 LIG1 0.0280 35 H 2.3314 2.8104 -1.8563 H 1 LIG1 0.0266 36 H 3.1392 2.2639 -0.4383 H 1 LIG1 0.0266 37 H -1.4480 -0.1667 -0.7437 H 1 LIG1 0.0391 38 H -1.9417 1.2952 0.1009 H 1 LIG1 0.0391 39 H -0.8999 1.4080 -1.3170 H 1 LIG1 0.0391 40 H 4.2272 0.5134 3.1993 H 1 LIG1 0.1493 41 H 4.5229 2.0704 4.7065 H 1 LIG1 0.0625 42 H 6.9556 -0.5019 8.2116 H 1 LIG1 0.0639 43 H 5.5066 -2.5705 8.5604 H 1 LIG1 0.0473 44 H 4.2612 -3.5509 7.7684 H 1 LIG1 0.0473 45 H 5.9170 -3.5299 7.1233 H 1 LIG1 0.0473 46 H 6.3483 3.1362 5.9845 H 1 LIG1 0.0618 47 H 7.5751 1.8653 7.7333 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 14 1 3 2 6 1 4 2 7 1 5 3 15 am 6 3 40 1 7 3 10 1 8 4 5 ar 9 4 16 ar 10 5 18 ar 11 5 21 1 12 6 8 1 13 6 11 1 14 6 24 1 15 7 9 1 16 7 12 1 17 7 25 1 18 8 10 1 19 8 26 1 20 8 27 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 30 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 14 39 1 36 15 16 1 37 16 17 ar 38 17 18 ar 39 17 19 ar 40 18 20 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE FLUVASTATIN 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.9143 4.9073 -4.8508 F 1 LIG1 -0.2055 2 O 2.8255 0.1998 1.3969 O.3 1 LIG1 -0.3877 3 O -0.8962 -0.5140 0.7193 O.3 1 LIG1 -0.3912 4 O -0.9486 -1.8485 4.2369 O.3 1 LIG1 -0.4806 5 O -3.0276 -1.3665 3.3775 O.2 1 LIG1 -0.2509 6 N 1.6491 -2.6726 -2.7275 N.ar 1 LIG1 -0.3372 7 C 1.6779 -3.7196 -1.6962 C.3 1 LIG1 0.0295 8 C 1.8238 -1.2971 -2.5147 C.ar 1 LIG1 0.0507 9 C 1.4354 -2.8840 -4.0913 C.ar 1 LIG1 0.0503 10 C 1.6596 -0.6122 -3.6957 C.ar 1 LIG1 0.0147 11 C 1.4312 -1.5987 -4.7109 C.ar 1 LIG1 0.0082 12 C 2.0491 -0.7474 -1.2076 C.2 1 LIG1 -0.0391 13 C 0.3375 -4.4677 -1.5965 C.3 1 LIG1 -0.0445 14 C 2.8815 -4.6598 -1.8715 C.3 1 LIG1 -0.0445 15 C 1.7249 0.8192 -4.0010 C.ar 1 LIG1 -0.0151 16 C 1.2379 -4.0569 -4.8528 C.ar 1 LIG1 -0.0376 17 C 1.2255 -1.5454 -6.1118 C.ar 1 LIG1 -0.0520 18 C 1.8982 0.9874 0.6729 C.3 1 LIG1 0.0761 19 C 0.6204 1.2052 1.5140 C.3 1 LIG1 0.0034 20 C 1.6165 0.4276 -0.7139 C.2 1 LIG1 -0.0539 21 C -0.1880 -0.0682 1.8623 C.3 1 LIG1 0.0679 22 C 1.0341 -3.9709 -6.2412 C.ar 1 LIG1 -0.0598 23 C 1.0278 -2.7144 -6.8704 C.ar 1 LIG1 -0.0611 24 C 2.8585 1.5729 -3.6281 C.ar 1 LIG1 -0.0512 25 C 0.6558 1.4594 -4.6645 C.ar 1 LIG1 -0.0512 26 C -1.1997 0.1919 3.0000 C.3 1 LIG1 0.0708 27 C 2.9227 2.9506 -3.9139 C.ar 1 LIG1 -0.0259 28 C 0.7198 2.8368 -4.9515 C.ar 1 LIG1 -0.0259 29 C 1.8532 3.5829 -4.5761 C.ar 1 LIG1 0.1234 30 C -1.8428 -1.0865 3.5441 C.2 1 LIG1 0.3072 31 H 1.8021 -3.2531 -0.7225 H 1 LIG1 0.0522 32 H 2.6713 -1.3480 -0.5630 H 1 LIG1 0.0636 33 H 0.3402 -5.1520 -0.7477 H 1 LIG1 0.0249 34 H -0.4868 -3.7692 -1.4479 H 1 LIG1 0.0249 35 H 0.1162 -5.0572 -2.4840 H 1 LIG1 0.0249 36 H 2.9428 -5.3688 -1.0456 H 1 LIG1 0.0249 37 H 2.8266 -5.2376 -2.7927 H 1 LIG1 0.0249 38 H 3.8152 -4.0969 -1.8886 H 1 LIG1 0.0249 39 H 1.2441 -5.0289 -4.3863 H 1 LIG1 0.0638 40 H 1.2235 -0.5885 -6.6123 H 1 LIG1 0.0624 41 H 2.3731 1.9564 0.5167 H 1 LIG1 0.0638 42 H 0.9231 1.6912 2.4426 H 1 LIG1 0.0318 43 H -0.0295 1.9242 1.0131 H 1 LIG1 0.0318 44 H 0.9999 1.0572 -1.3380 H 1 LIG1 0.0598 45 H 0.4999 -0.8585 2.1659 H 1 LIG1 0.0599 46 H 0.8841 -4.8685 -6.8232 H 1 LIG1 0.0618 47 H 0.8735 -2.6461 -7.9373 H 1 LIG1 0.0618 48 H 3.6831 1.0948 -3.1194 H 1 LIG1 0.0624 49 H -0.2200 0.8957 -4.9516 H 1 LIG1 0.0624 50 H -0.6988 0.6821 3.8357 H 1 LIG1 0.0403 51 H -1.9804 0.8781 2.6687 H 1 LIG1 0.0403 52 H 3.7924 3.5221 -3.6252 H 1 LIG1 0.0646 53 H -0.1014 3.3216 -5.4584 H 1 LIG1 0.0646 54 H 3.1197 0.6925 2.1477 H 1 LIG1 0.2102 55 H -1.5037 0.1601 0.4558 H 1 LIG1 0.2098 56 H -1.3416 -2.6375 4.5769 H 1 LIG1 0.2951 @BOND 1 1 29 1 2 2 54 1 3 2 18 1 4 3 55 1 5 3 21 1 6 4 30 1 7 4 56 1 8 5 30 2 9 6 7 1 10 6 8 ar 11 6 9 ar 12 7 13 1 13 7 14 1 14 7 31 1 15 8 10 ar 16 8 12 1 17 9 11 ar 18 9 16 ar 19 10 11 ar 20 10 15 1 21 11 17 ar 22 12 20 2 23 12 32 1 24 13 33 1 25 13 34 1 26 13 35 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 24 ar 31 15 25 ar 32 16 22 ar 33 16 39 1 34 17 23 ar 35 17 40 1 36 18 19 1 37 18 20 1 38 18 41 1 39 19 21 1 40 19 42 1 41 19 43 1 42 20 44 1 43 21 26 1 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 28 ar 51 25 49 1 52 26 30 1 53 26 50 1 54 26 51 1 55 27 29 ar 56 27 52 1 57 28 29 ar 58 28 53 1 @MOLECULE FLUVASTATIN 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.4193 4.6803 -4.4899 F 1 LIG1 -0.2055 2 O -1.8484 1.0640 -0.0098 O.3 1 LIG1 -0.3877 3 O -0.9220 -0.8711 2.0823 O.3 1 LIG1 -0.3912 4 O 2.2021 -1.7357 4.8029 O.3 1 LIG1 -0.4806 5 O 1.5778 -2.6955 2.8103 O.2 1 LIG1 -0.2509 6 N 0.4773 -2.4699 -2.9896 N.ar 1 LIG1 -0.3372 7 C -0.3634 -3.3683 -2.1853 C.3 1 LIG1 0.0295 8 C 0.6002 -1.0831 -2.8216 C.ar 1 LIG1 0.0507 9 C 1.2988 -2.8598 -4.0494 C.ar 1 LIG1 0.0503 10 C 1.5298 -0.5806 -3.7011 C.ar 1 LIG1 0.0147 11 C 1.9708 -1.6852 -4.5024 C.ar 1 LIG1 0.0082 12 C -0.1067 -0.3735 -1.7938 C.2 1 LIG1 -0.0391 13 C -1.5015 -3.9820 -3.0168 C.3 1 LIG1 -0.0445 14 C 0.4715 -4.4205 -1.4355 C.3 1 LIG1 -0.0445 15 C 2.0237 0.7829 -3.9104 C.ar 1 LIG1 -0.0151 16 C 1.5354 -4.1116 -4.6588 C.ar 1 LIG1 -0.0376 17 C 2.8754 -1.8222 -5.5844 C.ar 1 LIG1 -0.0520 18 C -0.4756 1.4078 0.0074 C.3 1 LIG1 0.0761 19 C 0.1204 1.2167 1.4210 C.3 1 LIG1 0.0034 20 C 0.3189 0.6726 -1.0622 C.2 1 LIG1 -0.0539 21 C 0.3329 -0.2465 1.8825 C.3 1 LIG1 0.0679 22 C 2.4411 -4.2155 -5.7290 C.ar 1 LIG1 -0.0598 23 C 3.1109 -3.0699 -6.1917 C.ar 1 LIG1 -0.0611 24 C 3.4091 1.0538 -3.8938 C.ar 1 LIG1 -0.0512 25 C 1.1146 1.8413 -4.1248 C.ar 1 LIG1 -0.0512 26 C 1.1408 -0.3188 3.1980 C.3 1 LIG1 0.0708 27 C 3.8796 2.3669 -4.0898 C.ar 1 LIG1 -0.0259 28 C 1.5843 3.1547 -4.3199 C.ar 1 LIG1 -0.0259 29 C 2.9672 3.4178 -4.3027 C.ar 1 LIG1 0.1234 30 C 1.6487 -1.7211 3.5569 C.2 1 LIG1 0.3072 31 H -0.8454 -2.7923 -1.3995 H 1 LIG1 0.0522 32 H -1.1148 -0.7148 -1.6173 H 1 LIG1 0.0636 33 H -2.1714 -4.5657 -2.3849 H 1 LIG1 0.0249 34 H -2.0982 -3.2036 -3.4933 H 1 LIG1 0.0249 35 H -1.1346 -4.6436 -3.7997 H 1 LIG1 0.0249 36 H -0.1558 -4.9971 -0.7553 H 1 LIG1 0.0249 37 H 0.9565 -5.1285 -2.1047 H 1 LIG1 0.0249 38 H 1.2482 -3.9447 -0.8357 H 1 LIG1 0.0249 39 H 1.0269 -4.9992 -4.3182 H 1 LIG1 0.0638 40 H 3.3948 -0.9516 -5.9561 H 1 LIG1 0.0624 41 H -0.4280 2.4675 -0.2452 H 1 LIG1 0.0638 42 H 1.0908 1.7148 1.4286 H 1 LIG1 0.0318 43 H -0.4846 1.7537 2.1529 H 1 LIG1 0.0318 44 H 1.3204 1.0448 -1.2204 H 1 LIG1 0.0598 45 H 0.8676 -0.7967 1.1074 H 1 LIG1 0.0599 46 H 2.6207 -5.1731 -6.1955 H 1 LIG1 0.0618 47 H 3.8056 -3.1470 -7.0153 H 1 LIG1 0.0618 48 H 4.1163 0.2546 -3.7256 H 1 LIG1 0.0624 49 H 0.0518 1.6476 -4.1392 H 1 LIG1 0.0624 50 H 2.0214 0.3193 3.1164 H 1 LIG1 0.0403 51 H 0.5520 0.0763 4.0271 H 1 LIG1 0.0403 52 H 4.9405 2.5683 -4.0752 H 1 LIG1 0.0646 53 H 0.8836 3.9602 -4.4827 H 1 LIG1 0.0646 54 H -2.3141 1.6485 0.5682 H 1 LIG1 0.2102 55 H -1.4085 -0.3779 2.7246 H 1 LIG1 0.2098 56 H 2.5254 -2.5917 5.0384 H 1 LIG1 0.2951 @BOND 1 1 29 1 2 2 54 1 3 2 18 1 4 3 55 1 5 3 21 1 6 4 30 1 7 4 56 1 8 5 30 2 9 6 7 1 10 6 8 ar 11 6 9 ar 12 7 13 1 13 7 14 1 14 7 31 1 15 8 10 ar 16 8 12 1 17 9 11 ar 18 9 16 ar 19 10 11 ar 20 10 15 1 21 11 17 ar 22 12 20 2 23 12 32 1 24 13 33 1 25 13 34 1 26 13 35 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 24 ar 31 15 25 ar 32 16 22 ar 33 16 39 1 34 17 23 ar 35 17 40 1 36 18 19 1 37 18 20 1 38 18 41 1 39 19 21 1 40 19 42 1 41 19 43 1 42 20 44 1 43 21 26 1 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 28 ar 51 25 49 1 52 26 30 1 53 26 50 1 54 26 51 1 55 27 29 ar 56 27 52 1 57 28 29 ar 58 28 53 1 @MOLECULE FLUVASTATIN 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.5600 4.8507 -5.0251 F 1 LIG1 -0.2055 2 O 3.0216 0.4666 1.3063 O.3 1 LIG1 -0.3877 3 O 0.8222 -0.9166 2.6364 O.3 1 LIG1 -0.3912 4 O -3.3440 -0.9168 3.3777 O.3 1 LIG1 -0.4806 5 O -2.0260 -2.1770 1.9790 O.2 1 LIG1 -0.2509 6 N 1.7697 -2.6472 -2.6229 N.ar 1 LIG1 -0.3372 7 C 1.8973 -3.6503 -1.5560 C.3 1 LIG1 0.0295 8 C 1.8848 -1.2579 -2.4693 C.ar 1 LIG1 0.0507 9 C 1.5035 -2.9214 -3.9661 C.ar 1 LIG1 0.0503 10 C 1.6336 -0.6277 -3.6652 C.ar 1 LIG1 0.0147 11 C 1.4086 -1.6628 -4.6318 C.ar 1 LIG1 0.0082 12 C 2.1394 -0.6487 -1.1948 C.2 1 LIG1 -0.0391 13 C 0.5990 -4.4521 -1.3606 C.3 1 LIG1 -0.0445 14 C 3.1329 -4.5428 -1.7564 C.3 1 LIG1 -0.0445 15 C 1.6134 0.7928 -4.0238 C.ar 1 LIG1 -0.0151 16 C 1.3276 -4.1311 -4.6733 C.ar 1 LIG1 -0.0376 17 C 1.1372 -1.6741 -6.0225 C.ar 1 LIG1 -0.0520 18 C 1.9698 1.1362 0.6352 C.3 1 LIG1 0.0761 19 C 0.7212 1.2299 1.5410 C.3 1 LIG1 0.0034 20 C 1.6579 0.5143 -0.7184 C.2 1 LIG1 -0.0539 21 C -0.0045 -0.1076 1.8214 C.3 1 LIG1 0.0679 22 C 1.0568 -4.1092 -6.0527 C.ar 1 LIG1 -0.0598 23 C 0.9618 -2.8799 -6.7270 C.ar 1 LIG1 -0.0611 24 C 2.7202 1.6158 -3.7233 C.ar 1 LIG1 -0.0512 25 C 0.4884 1.3536 -4.6663 C.ar 1 LIG1 -0.0512 26 C -1.3555 0.1089 2.5386 C.3 1 LIG1 0.0708 27 C 2.7025 2.9832 -4.0602 C.ar 1 LIG1 -0.0259 28 C 0.4705 2.7208 -5.0044 C.ar 1 LIG1 -0.0259 29 C 1.5776 3.5361 -4.7012 C.ar 1 LIG1 0.1234 30 C -2.2541 -1.1331 2.5877 C.2 1 LIG1 0.3072 31 H 2.0482 -3.1407 -0.6079 H 1 LIG1 0.0522 32 H 2.8289 -1.1876 -0.5641 H 1 LIG1 0.0636 33 H 0.6755 -5.1033 -0.4895 H 1 LIG1 0.0249 34 H -0.2480 -3.7856 -1.1942 H 1 LIG1 0.0249 35 H 0.3611 -5.0834 -2.2145 H 1 LIG1 0.0249 36 H 3.2676 -5.2141 -0.9079 H 1 LIG1 0.0249 37 H 3.0596 -5.1598 -2.6504 H 1 LIG1 0.0249 38 H 4.0377 -3.9404 -1.8429 H 1 LIG1 0.0249 39 H 1.4011 -5.0827 -4.1717 H 1 LIG1 0.0638 40 H 1.0661 -0.7389 -6.5575 H 1 LIG1 0.0624 41 H 2.3284 2.1465 0.4353 H 1 LIG1 0.0638 42 H 0.9833 1.7133 2.4834 H 1 LIG1 0.0318 43 H 0.0160 1.9056 1.0550 H 1 LIG1 0.0318 44 H 0.9736 1.0828 -1.3310 H 1 LIG1 0.0598 45 H -0.1775 -0.6301 0.8798 H 1 LIG1 0.0599 46 H 0.9235 -5.0349 -6.5932 H 1 LIG1 0.0618 47 H 0.7559 -2.8607 -7.7873 H 1 LIG1 0.0618 48 H 3.5871 1.1990 -3.2315 H 1 LIG1 0.0624 49 H -0.3678 0.7367 -4.8980 H 1 LIG1 0.0624 50 H -1.1900 0.4762 3.5525 H 1 LIG1 0.0403 51 H -1.9205 0.8837 2.0194 H 1 LIG1 0.0403 52 H 3.5521 3.6080 -3.8270 H 1 LIG1 0.0646 53 H -0.3932 3.1447 -5.4950 H 1 LIG1 0.0646 54 H 3.3325 1.0205 2.0068 H 1 LIG1 0.2102 55 H 1.6723 -0.9750 2.2234 H 1 LIG1 0.2098 56 H -3.9112 -1.6713 3.4152 H 1 LIG1 0.2951 @BOND 1 1 29 1 2 2 54 1 3 2 18 1 4 3 55 1 5 3 21 1 6 4 30 1 7 4 56 1 8 5 30 2 9 6 7 1 10 6 8 ar 11 6 9 ar 12 7 13 1 13 7 14 1 14 7 31 1 15 8 10 ar 16 8 12 1 17 9 11 ar 18 9 16 ar 19 10 11 ar 20 10 15 1 21 11 17 ar 22 12 20 2 23 12 32 1 24 13 33 1 25 13 34 1 26 13 35 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 24 ar 31 15 25 ar 32 16 22 ar 33 16 39 1 34 17 23 ar 35 17 40 1 36 18 19 1 37 18 20 1 38 18 41 1 39 19 21 1 40 19 42 1 41 19 43 1 42 20 44 1 43 21 26 1 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 28 ar 51 25 49 1 52 26 30 1 53 26 50 1 54 26 51 1 55 27 29 ar 56 27 52 1 57 28 29 ar 58 28 53 1 @MOLECULE FLUVASTATIN 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.0396 4.8101 -4.5020 F 1 LIG1 -0.2055 2 O -1.8103 0.6986 0.1513 O.3 1 LIG1 -0.3877 3 O 1.4239 -0.8685 1.3378 O.3 1 LIG1 -0.3912 4 O -0.4557 -1.8736 4.4143 O.3 1 LIG1 -0.4806 5 O 1.8272 -1.9491 4.6854 O.2 1 LIG1 -0.2509 6 N 0.6327 -2.5442 -3.0340 N.ar 1 LIG1 -0.3372 7 C -0.1230 -3.5120 -2.2259 C.3 1 LIG1 0.0295 8 C 0.6653 -1.1546 -2.8447 C.ar 1 LIG1 0.0507 9 C 1.4479 -2.8599 -4.1232 C.ar 1 LIG1 0.0503 10 C 1.5335 -0.5765 -3.7407 C.ar 1 LIG1 0.0147 11 C 2.0266 -1.6354 -4.5722 C.ar 1 LIG1 0.0082 12 C -0.0602 -0.5088 -1.7873 C.2 1 LIG1 -0.0391 13 C -1.2439 -4.1809 -3.0378 C.3 1 LIG1 -0.0445 14 C 0.8002 -4.5234 -1.5250 C.3 1 LIG1 -0.0445 15 C 1.9276 0.8200 -3.9428 C.ar 1 LIG1 -0.0151 16 C 1.7499 -4.0822 -4.7629 C.ar 1 LIG1 -0.0376 17 C 2.9085 -1.6927 -5.6798 C.ar 1 LIG1 -0.0520 18 C -0.5087 1.2414 0.0307 C.3 1 LIG1 0.0761 19 C 0.2006 1.2243 1.4033 C.3 1 LIG1 0.0034 20 C 0.3011 0.5713 -1.0700 C.2 1 LIG1 -0.0539 21 C 0.4135 -0.1697 2.0416 C.3 1 LIG1 0.0679 22 C 2.6307 -4.1067 -5.8583 C.ar 1 LIG1 -0.0598 23 C 3.2101 -2.9112 -6.3164 C.ar 1 LIG1 -0.0611 24 C 3.2908 1.1866 -3.9420 C.ar 1 LIG1 -0.0512 25 C 0.9438 1.8138 -4.1349 C.ar 1 LIG1 -0.0512 26 C 0.8343 -0.0572 3.5234 C.3 1 LIG1 0.0708 27 C 3.6658 2.5310 -4.1311 C.ar 1 LIG1 -0.0259 28 C 1.3180 3.1585 -4.3230 C.ar 1 LIG1 -0.0259 29 C 2.6794 3.5175 -4.3214 C.ar 1 LIG1 0.1234 30 C 0.8134 -1.3961 4.2657 C.2 1 LIG1 0.3072 31 H -0.6163 -2.9853 -1.4133 H 1 LIG1 0.0522 32 H -1.0285 -0.9341 -1.5750 H 1 LIG1 0.0636 33 H -1.8544 -4.8214 -2.4009 H 1 LIG1 0.0249 34 H -1.9045 -3.4333 -3.4780 H 1 LIG1 0.0249 35 H -0.8587 -4.7993 -3.8469 H 1 LIG1 0.0249 36 H 0.2328 -5.1507 -0.8370 H 1 LIG1 0.0249 37 H 1.3052 -5.1879 -2.2233 H 1 LIG1 0.0249 38 H 1.5661 -4.0114 -0.9414 H 1 LIG1 0.0249 39 H 1.3107 -5.0078 -4.4269 H 1 LIG1 0.0638 40 H 3.3581 -0.7827 -6.0484 H 1 LIG1 0.0624 41 H -0.6336 2.2802 -0.2766 H 1 LIG1 0.0638 42 H 1.1598 1.7385 1.3253 H 1 LIG1 0.0318 43 H -0.3961 1.8307 2.0860 H 1 LIG1 0.0318 44 H 1.2594 1.0291 -1.2667 H 1 LIG1 0.0598 45 H -0.5115 -0.7434 1.9709 H 1 LIG1 0.0599 46 H 2.8605 -5.0419 -6.3478 H 1 LIG1 0.0618 47 H 3.8856 -2.9273 -7.1592 H 1 LIG1 0.0618 48 H 4.0542 0.4370 -3.7915 H 1 LIG1 0.0624 49 H -0.1029 1.5462 -4.1373 H 1 LIG1 0.0624 50 H 1.8276 0.3866 3.6043 H 1 LIG1 0.0403 51 H 0.1564 0.6149 4.0508 H 1 LIG1 0.0403 52 H 4.7102 2.8060 -4.1285 H 1 LIG1 0.0646 53 H 0.5608 3.9146 -4.4687 H 1 LIG1 0.0646 54 H -2.3335 1.2818 0.6801 H 1 LIG1 0.2102 55 H 1.1451 -0.9729 0.4403 H 1 LIG1 0.2098 56 H -0.4733 -2.6972 4.8768 H 1 LIG1 0.2951 @BOND 1 1 29 1 2 2 54 1 3 2 18 1 4 3 55 1 5 3 21 1 6 4 30 1 7 4 56 1 8 5 30 2 9 6 7 1 10 6 8 ar 11 6 9 ar 12 7 13 1 13 7 14 1 14 7 31 1 15 8 10 ar 16 8 12 1 17 9 11 ar 18 9 16 ar 19 10 11 ar 20 10 15 1 21 11 17 ar 22 12 20 2 23 12 32 1 24 13 33 1 25 13 34 1 26 13 35 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 24 ar 31 15 25 ar 32 16 22 ar 33 16 39 1 34 17 23 ar 35 17 40 1 36 18 19 1 37 18 20 1 38 18 41 1 39 19 21 1 40 19 42 1 41 19 43 1 42 20 44 1 43 21 26 1 44 21 45 1 45 22 23 ar 46 22 46 1 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 28 ar 51 25 49 1 52 26 30 1 53 26 50 1 54 26 51 1 55 27 29 ar 56 27 52 1 57 28 29 ar 58 28 53 1 @MOLECULE TRAMADOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -2.0202 1.3203 -1.0182 C.ar 1 LIG1 0.1204 2 C -1.5735 1.9656 0.1507 C.ar 1 LIG1 -0.0199 3 C -1.0092 1.2270 1.2048 C.ar 1 LIG1 -0.0580 4 C -0.8849 -0.1690 1.0965 C.ar 1 LIG1 -0.0556 5 C -1.3162 -0.8475 -0.0670 C.ar 1 LIG1 -0.0124 6 C -1.8853 -0.0879 -1.1200 C.ar 1 LIG1 -0.0141 7 C -1.1837 -2.3805 -0.1271 C.3 1 LIG1 0.0950 8 C -1.2201 -2.9530 -1.5750 C.3 1 LIG1 -0.0195 9 C -1.1271 -4.4886 -1.6255 C.3 1 LIG1 -0.0501 10 C -2.2223 -5.1342 -0.7677 C.3 1 LIG1 -0.0526 11 C -2.1579 -4.6207 0.6785 C.3 1 LIG1 -0.0461 12 C -2.2617 -3.0784 0.7694 C.3 1 LIG1 0.0048 13 O 0.0865 -2.7555 0.3835 O.3 1 LIG1 -0.3836 14 C -3.7202 -2.6208 0.4786 C.3 1 LIG1 0.0041 15 N -4.1174 -1.4279 1.2283 N.3 1 LIG1 -0.3080 16 C -5.2805 -0.8204 0.5961 C.3 1 LIG1 -0.0130 17 C -4.4594 -1.7574 2.6077 C.3 1 LIG1 -0.0130 18 O -2.5710 2.1201 -1.9969 O.3 1 LIG1 -0.4951 19 C -3.0641 1.4989 -3.1748 C.3 1 LIG1 0.0788 20 H -1.6701 3.0375 0.2418 H 1 LIG1 0.0654 21 H -0.6765 1.7309 2.1002 H 1 LIG1 0.0619 22 H -0.4623 -0.7215 1.9229 H 1 LIG1 0.0621 23 H -2.2327 -0.5860 -2.0081 H 1 LIG1 0.0658 24 H -2.1518 -2.6863 -2.0713 H 1 LIG1 0.0296 25 H -0.4194 -2.5180 -2.1749 H 1 LIG1 0.0296 26 H -1.2176 -4.8300 -2.6571 H 1 LIG1 0.0266 27 H -0.1465 -4.8191 -1.2814 H 1 LIG1 0.0266 28 H -3.2020 -4.9198 -1.1960 H 1 LIG1 0.0265 29 H -2.1114 -6.2188 -0.7811 H 1 LIG1 0.0265 30 H -2.9443 -5.0869 1.2730 H 1 LIG1 0.0269 31 H -1.2208 -4.9503 1.1288 H 1 LIG1 0.0269 32 H -2.0326 -2.8302 1.8055 H 1 LIG1 0.0344 33 H 0.7525 -2.3724 -0.1662 H 1 LIG1 0.2106 34 H -3.8240 -2.4341 -0.5902 H 1 LIG1 0.0430 35 H -4.4285 -3.4197 0.7037 H 1 LIG1 0.0430 36 H -5.5872 0.0754 1.1372 H 1 LIG1 0.0391 37 H -5.0480 -0.5210 -0.4266 H 1 LIG1 0.0391 38 H -6.1251 -1.5105 0.5679 H 1 LIG1 0.0391 39 H -4.7570 -0.8586 3.1488 H 1 LIG1 0.0391 40 H -5.2854 -2.4686 2.6537 H 1 LIG1 0.0391 41 H -3.6125 -2.1878 3.1405 H 1 LIG1 0.0391 42 H -3.4766 2.2601 -3.8368 H 1 LIG1 0.0660 43 H -2.2692 0.9859 -3.7179 H 1 LIG1 0.0660 44 H -3.8632 0.7917 -2.9479 H 1 LIG1 0.0660 @BOND 1 1 6 ar 2 1 18 1 3 1 2 ar 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 12 1 14 7 13 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 13 33 1 31 14 15 1 32 14 34 1 33 14 35 1 34 15 16 1 35 15 17 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 19 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE TRAMADOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.6347 1.5905 -1.0265 C.ar 1 LIG1 0.1204 2 C -1.1848 2.0112 0.2398 C.ar 1 LIG1 -0.0199 3 C -0.8555 1.0711 1.2315 C.ar 1 LIG1 -0.0580 4 C -0.9724 -0.3041 0.9636 C.ar 1 LIG1 -0.0556 5 C -1.4185 -0.7595 -0.2983 C.ar 1 LIG1 -0.0124 6 C -1.7481 0.2011 -1.2874 C.ar 1 LIG1 -0.0141 7 C -1.5485 -2.2707 -0.5633 C.3 1 LIG1 0.0950 8 C -0.1609 -2.9529 -0.4296 C.3 1 LIG1 -0.0195 9 C -0.2203 -4.4857 -0.5589 C.3 1 LIG1 -0.0501 10 C -1.2212 -5.0877 0.4350 C.3 1 LIG1 -0.0526 11 C -2.6128 -4.4633 0.2605 C.3 1 LIG1 -0.0461 12 C -2.5756 -2.9249 0.4148 C.3 1 LIG1 0.0048 13 O -1.9858 -2.5441 -1.8866 O.3 1 LIG1 -0.3836 14 C -3.9985 -2.3127 0.2993 C.3 1 LIG1 0.0041 15 N -4.4819 -1.7655 1.5672 N.3 1 LIG1 -0.3080 16 C -5.6633 -0.9501 1.3201 C.3 1 LIG1 -0.0130 17 C -4.8391 -2.8299 2.4979 C.3 1 LIG1 -0.0130 18 O -1.9397 2.5792 -1.9377 O.3 1 LIG1 -0.4951 19 C -2.4075 2.1898 -3.2207 C.3 1 LIG1 0.0788 20 H -1.0939 3.0661 0.4531 H 1 LIG1 0.0654 21 H -0.5145 1.4053 2.2002 H 1 LIG1 0.0619 22 H -0.7187 -1.0080 1.7420 H 1 LIG1 0.0621 23 H -2.0970 -0.1336 -2.2509 H 1 LIG1 0.0658 24 H 0.5311 -2.5482 -1.1695 H 1 LIG1 0.0296 25 H 0.2752 -2.7214 0.5424 H 1 LIG1 0.0296 26 H -0.4999 -4.7652 -1.5754 H 1 LIG1 0.0266 27 H 0.7698 -4.9092 -0.3884 H 1 LIG1 0.0266 28 H -1.2783 -6.1677 0.2966 H 1 LIG1 0.0265 29 H -0.8706 -4.9243 1.4549 H 1 LIG1 0.0265 30 H -3.0139 -4.7336 -0.7171 H 1 LIG1 0.0269 31 H -3.2931 -4.8957 0.9943 H 1 LIG1 0.0269 32 H -2.2047 -2.7380 1.4232 H 1 LIG1 0.0344 33 H -1.3214 -2.2436 -2.4873 H 1 LIG1 0.2106 34 H -3.9828 -1.5049 -0.4330 H 1 LIG1 0.0430 35 H -4.7092 -3.0427 -0.0915 H 1 LIG1 0.0430 36 H -6.0378 -0.5244 2.2517 H 1 LIG1 0.0391 37 H -5.4248 -0.1206 0.6533 H 1 LIG1 0.0391 38 H -6.4638 -1.5355 0.8651 H 1 LIG1 0.0391 39 H -5.2253 -2.4096 3.4272 H 1 LIG1 0.0391 40 H -5.6032 -3.4860 2.0784 H 1 LIG1 0.0391 41 H -3.9716 -3.4370 2.7551 H 1 LIG1 0.0391 42 H -2.6062 3.0807 -3.8163 H 1 LIG1 0.0660 43 H -1.6630 1.5969 -3.7537 H 1 LIG1 0.0660 44 H -3.3385 1.6256 -3.1516 H 1 LIG1 0.0660 @BOND 1 1 6 ar 2 1 18 1 3 1 2 ar 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 12 1 14 7 13 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 13 33 1 31 14 15 1 32 14 34 1 33 14 35 1 34 15 16 1 35 15 17 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 19 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE TRAMADOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.6575 1.3850 -1.2673 C.ar 1 LIG1 0.1204 2 C -0.8363 2.1001 -0.3748 C.ar 1 LIG1 -0.0199 3 C -0.1166 1.4295 0.6297 C.ar 1 LIG1 -0.0580 4 C -0.2112 0.0316 0.7528 C.ar 1 LIG1 -0.0556 5 C -1.0274 -0.7148 -0.1307 C.ar 1 LIG1 -0.0124 6 C -1.7433 -0.0238 -1.1375 C.ar 1 LIG1 -0.0141 7 C -1.1564 -2.2437 -0.0103 C.3 1 LIG1 0.0950 8 C -0.6050 -2.9190 -1.2939 C.3 1 LIG1 -0.0195 9 C -0.8026 -4.4452 -1.3124 C.3 1 LIG1 -0.0501 10 C -2.2745 -4.8152 -1.0941 C.3 1 LIG1 -0.0526 11 C -2.8078 -4.2063 0.2104 C.3 1 LIG1 -0.0461 12 C -2.6389 -2.6688 0.2403 C.3 1 LIG1 0.0048 13 O -0.3803 -2.7569 1.0623 O.3 1 LIG1 -0.3836 14 C -3.2181 -2.0614 1.5450 C.3 1 LIG1 0.0041 15 N -4.6765 -2.1585 1.6230 N.3 1 LIG1 -0.3080 16 C -5.0957 -1.9321 2.9998 C.3 1 LIG1 -0.0130 17 C -5.3201 -1.1555 0.7803 C.3 1 LIG1 -0.0130 18 O -2.3320 2.1184 -2.2199 O.3 1 LIG1 -0.4951 19 C -3.1859 1.4256 -3.1187 C.3 1 LIG1 0.0788 20 H -0.7591 3.1741 -0.4605 H 1 LIG1 0.0654 21 H 0.5083 1.9895 1.3097 H 1 LIG1 0.0619 22 H 0.3502 -0.4490 1.5397 H 1 LIG1 0.0621 23 H -2.3638 -0.5950 -1.8098 H 1 LIG1 0.0658 24 H -1.1051 -2.5105 -2.1724 H 1 LIG1 0.0296 25 H 0.4530 -2.6843 -1.4186 H 1 LIG1 0.0296 26 H -0.4568 -4.8508 -2.2636 H 1 LIG1 0.0266 27 H -0.1888 -4.9119 -0.5412 H 1 LIG1 0.0266 28 H -2.8716 -4.4611 -1.9354 H 1 LIG1 0.0265 29 H -2.3855 -5.8997 -1.0706 H 1 LIG1 0.0265 30 H -3.8607 -4.4681 0.3189 H 1 LIG1 0.0269 31 H -2.2957 -4.6575 1.0612 H 1 LIG1 0.0269 32 H -3.2166 -2.2912 -0.6010 H 1 LIG1 0.0344 33 H 0.5312 -2.5944 0.8744 H 1 LIG1 0.2106 34 H -2.7744 -2.5910 2.3895 H 1 LIG1 0.0430 35 H -2.9283 -1.0164 1.6602 H 1 LIG1 0.0430 36 H -6.1802 -2.0049 3.0884 H 1 LIG1 0.0391 37 H -4.6621 -2.6825 3.6617 H 1 LIG1 0.0391 38 H -4.7888 -0.9464 3.3532 H 1 LIG1 0.0391 39 H -6.4044 -1.2134 0.8828 H 1 LIG1 0.0391 40 H -5.0087 -0.1462 1.0536 H 1 LIG1 0.0391 41 H -5.0922 -1.3071 -0.2737 H 1 LIG1 0.0391 42 H -3.6512 2.1412 -3.7964 H 1 LIG1 0.0660 43 H -2.6294 0.7107 -3.7262 H 1 LIG1 0.0660 44 H -3.9854 0.9058 -2.5888 H 1 LIG1 0.0660 @BOND 1 1 6 ar 2 1 18 1 3 1 2 ar 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 12 1 14 7 13 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 13 33 1 31 14 15 1 32 14 34 1 33 14 35 1 34 15 16 1 35 15 17 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 19 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE TRAMADOL 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.5779 1.5655 -1.0964 C.ar 1 LIG1 0.1204 2 C -0.7500 2.0820 -0.0817 C.ar 1 LIG1 -0.0199 3 C -0.0791 1.2193 0.8028 C.ar 1 LIG1 -0.0580 4 C -0.2300 -0.1741 0.6832 C.ar 1 LIG1 -0.0556 5 C -1.0560 -0.7231 -0.3273 C.ar 1 LIG1 -0.0124 6 C -1.7210 0.1602 -1.2109 C.ar 1 LIG1 -0.0141 7 C -1.2678 -2.2385 -0.4953 C.3 1 LIG1 0.0950 8 C -0.3092 -3.0986 0.3776 C.3 1 LIG1 -0.0195 9 C -0.5482 -4.6130 0.2399 C.3 1 LIG1 -0.0501 10 C -2.0062 -4.9751 0.5461 C.3 1 LIG1 -0.0526 11 C -2.9682 -4.1659 -0.3364 C.3 1 LIG1 -0.0461 12 C -2.7551 -2.6345 -0.2131 C.3 1 LIG1 0.0048 13 O -0.9853 -2.5915 -1.8396 O.3 1 LIG1 -0.3836 14 C -3.2773 -2.0831 1.1446 C.3 1 LIG1 0.0041 15 N -4.7137 -2.2842 1.3431 N.3 1 LIG1 -0.3080 16 C -5.0387 -2.0457 2.7431 C.3 1 LIG1 -0.0130 17 C -5.5004 -1.3650 0.5275 C.3 1 LIG1 -0.0130 18 O -2.2020 2.4782 -1.9196 O.3 1 LIG1 -0.4951 19 C -3.0566 1.9840 -2.9406 C.3 1 LIG1 0.0788 20 H -0.6289 3.1505 0.0196 H 1 LIG1 0.0654 21 H 0.5531 1.6281 1.5772 H 1 LIG1 0.0619 22 H 0.3017 -0.7976 1.3842 H 1 LIG1 0.0621 23 H -2.3479 -0.2669 -1.9785 H 1 LIG1 0.0658 24 H 0.7304 -2.8750 0.1336 H 1 LIG1 0.0296 25 H -0.4390 -2.8480 1.4306 H 1 LIG1 0.0296 26 H -0.2917 -4.9429 -0.7674 H 1 LIG1 0.0266 27 H 0.1153 -5.1545 0.9148 H 1 LIG1 0.0266 28 H -2.1639 -6.0416 0.3830 H 1 LIG1 0.0265 29 H -2.2209 -4.7931 1.5993 H 1 LIG1 0.0265 30 H -2.8275 -4.4666 -1.3752 H 1 LIG1 0.0269 31 H -3.9981 -4.4317 -0.0982 H 1 LIG1 0.0269 32 H -3.3518 -2.1743 -0.9996 H 1 LIG1 0.0344 33 H -0.0770 -2.3977 -2.0136 H 1 LIG1 0.2106 34 H -2.7354 -2.5768 1.9513 H 1 LIG1 0.0430 35 H -3.0637 -1.0191 1.2497 H 1 LIG1 0.0430 36 H -6.1034 -2.1996 2.9222 H 1 LIG1 0.0391 37 H -4.4952 -2.7378 3.3874 H 1 LIG1 0.0391 38 H -4.7849 -1.0279 3.0437 H 1 LIG1 0.0391 39 H -6.5643 -1.4932 0.7301 H 1 LIG1 0.0391 40 H -5.2398 -0.3257 0.7335 H 1 LIG1 0.0391 41 H -5.3563 -1.5490 -0.5362 H 1 LIG1 0.0391 42 H -3.4770 2.8230 -3.4950 H 1 LIG1 0.0660 43 H -2.5110 1.3607 -3.6503 H 1 LIG1 0.0660 44 H -3.8886 1.4147 -2.5236 H 1 LIG1 0.0660 @BOND 1 1 6 ar 2 1 18 1 3 1 2 ar 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 12 1 14 7 13 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 13 33 1 31 14 15 1 32 14 34 1 33 14 35 1 34 15 16 1 35 15 17 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 19 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE DORZOLAMIDE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0721 1.5047 0.3757 S.O2 1 LIG1 0.0061 2 S 0.0282 1.7184 3.4243 S.2 1 LIG1 -0.0499 3 S -1.3094 2.5062 6.0636 S.O2 1 LIG1 0.0623 4 O -0.3531 0.0644 0.2747 O.2 1 LIG1 -0.1686 5 O 1.3091 2.0073 0.3239 O.2 1 LIG1 -0.1686 6 O -0.0636 3.1766 6.4650 O.2 1 LIG1 -0.1527 7 O -2.6253 3.0218 6.4710 O.2 1 LIG1 -0.1527 8 N -2.9681 4.5064 0.5743 N.3 1 LIG1 -0.3094 9 N -1.2074 0.8605 6.5481 N.3 1 LIG1 -0.2030 10 C -1.0971 2.4141 -0.8492 C.3 1 LIG1 0.0815 11 C -2.8798 3.0910 0.9188 C.3 1 LIG1 0.0370 12 C -2.5764 2.3578 -0.4147 C.3 1 LIG1 -0.0109 13 C -1.9794 2.6667 2.0596 C.ar 1 LIG1 0.0035 14 C -0.7665 2.0405 1.9089 C.ar 1 LIG1 0.1321 15 C -0.8708 1.8352 -2.2519 C.3 1 LIG1 -0.0424 16 C -2.2859 2.8724 3.4415 C.ar 1 LIG1 -0.0215 17 C -1.3043 2.4289 4.2891 C.ar 1 LIG1 0.1442 18 C -3.6051 5.3108 1.6053 C.3 1 LIG1 -0.0064 19 C -3.7852 6.7424 1.0923 C.3 1 LIG1 -0.0526 20 H -0.7601 3.4506 -0.8395 H 1 LIG1 0.0538 21 H -3.8970 2.7987 1.1842 H 1 LIG1 0.0511 22 H -3.2140 2.7500 -1.2091 H 1 LIG1 0.0302 23 H -2.8624 1.3103 -0.3087 H 1 LIG1 0.0302 24 H -1.4313 2.3929 -3.0025 H 1 LIG1 0.0248 25 H 0.1837 1.8789 -2.5259 H 1 LIG1 0.0248 26 H -1.1857 0.7927 -2.3065 H 1 LIG1 0.0248 27 H -2.0510 4.8733 0.3638 H 1 LIG1 0.1225 28 H -3.2042 3.3395 3.7656 H 1 LIG1 0.0646 29 H -4.5747 4.8855 1.8673 H 1 LIG1 0.0421 30 H -2.9913 5.3221 2.5056 H 1 LIG1 0.0421 31 H -4.2636 7.3653 1.8482 H 1 LIG1 0.0242 32 H -2.8264 7.1995 0.8454 H 1 LIG1 0.0242 33 H -4.4105 6.7670 0.1991 H 1 LIG1 0.0242 34 H -0.3259 0.4320 6.2674 H 1 LIG1 0.1443 35 H -2.0271 0.3252 6.2639 H 1 LIG1 0.1443 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 14 1 5 2 14 ar 6 2 17 ar 7 3 6 2 8 3 7 2 9 3 9 1 10 3 17 1 11 8 18 1 12 8 27 1 13 8 11 1 14 9 34 1 15 9 35 1 16 10 12 1 17 10 15 1 18 10 20 1 19 11 12 1 20 11 13 1 21 11 21 1 22 12 22 1 23 12 23 1 24 13 14 ar 25 13 16 ar 26 15 24 1 27 15 25 1 28 15 26 1 29 16 17 ar 30 16 28 1 31 18 19 1 32 18 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 19 33 1 @MOLECULE DORZOLAMIDE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1719 1.1951 0.3573 S.O2 1 LIG1 0.0061 2 S -0.0983 1.3380 3.4109 S.2 1 LIG1 -0.0499 3 S -1.0926 2.5857 6.0241 S.O2 1 LIG1 0.0623 4 O -0.2067 -0.2709 0.4704 O.2 1 LIG1 -0.1686 5 O 1.0855 1.8983 0.0605 O.2 1 LIG1 -0.1686 6 O 0.3002 2.8644 6.4045 O.2 1 LIG1 -0.1527 7 O -2.1906 3.4824 6.4164 O.2 1 LIG1 -0.1527 8 N -2.7983 4.8654 0.9222 N.3 1 LIG1 -0.3094 9 N -1.4823 0.9993 6.5581 N.3 1 LIG1 -0.2030 10 C -1.4736 1.7473 -0.8159 C.3 1 LIG1 0.0815 11 C -2.4849 3.4423 0.8619 C.3 1 LIG1 0.0370 12 C -1.8172 3.2192 -0.5198 C.3 1 LIG1 -0.0109 13 C -1.7182 2.8314 2.0163 C.ar 1 LIG1 0.0035 14 C -0.7630 1.8527 1.8863 C.ar 1 LIG1 0.1321 15 C -1.0037 1.5265 -2.2597 C.3 1 LIG1 -0.0424 16 C -1.9229 3.1708 3.3915 C.ar 1 LIG1 -0.0215 17 C -1.1276 2.4602 4.2526 C.ar 1 LIG1 0.1442 18 C -4.1486 5.0997 1.4132 C.3 1 LIG1 -0.0064 19 C -4.3859 6.6060 1.5531 C.3 1 LIG1 -0.0526 20 H -2.3544 1.1317 -0.6314 H 1 LIG1 0.0538 21 H -3.4332 2.9056 0.7986 H 1 LIG1 0.0511 22 H -0.9066 3.8167 -0.5906 H 1 LIG1 0.0302 23 H -2.4826 3.5912 -1.3008 H 1 LIG1 0.0302 24 H -1.7792 1.8060 -2.9731 H 1 LIG1 0.0248 25 H -0.1158 2.1189 -2.4825 H 1 LIG1 0.0248 26 H -0.7564 0.4788 -2.4330 H 1 LIG1 0.0248 27 H -2.1508 5.3125 1.5560 H 1 LIG1 0.1225 28 H -2.6381 3.9150 3.7070 H 1 LIG1 0.0646 29 H -4.8713 4.6728 0.7165 H 1 LIG1 0.0421 30 H -4.2963 4.6106 2.3759 H 1 LIG1 0.0421 31 H -5.3962 6.8053 1.9108 H 1 LIG1 0.0242 32 H -3.6894 7.0532 2.2631 H 1 LIG1 0.0242 33 H -4.2669 7.1162 0.5966 H 1 LIG1 0.0242 34 H -0.7717 0.3191 6.2902 H 1 LIG1 0.1443 35 H -2.4272 0.7254 6.2908 H 1 LIG1 0.1443 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 14 1 5 2 14 ar 6 2 17 ar 7 3 6 2 8 3 7 2 9 3 9 1 10 3 17 1 11 8 18 1 12 8 27 1 13 8 11 1 14 9 34 1 15 9 35 1 16 10 12 1 17 10 15 1 18 10 20 1 19 11 12 1 20 11 13 1 21 11 21 1 22 12 22 1 23 12 23 1 24 13 14 ar 25 13 16 ar 26 15 24 1 27 15 25 1 28 15 26 1 29 16 17 ar 30 16 28 1 31 18 19 1 32 18 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 19 33 1 @MOLECULE DORZOLAMIDE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1479 1.4454 0.2127 S.O2 1 LIG1 0.0061 2 S 0.2474 1.3637 3.2680 S.2 1 LIG1 -0.0499 3 S -0.8776 2.2430 5.9756 S.O2 1 LIG1 0.0623 4 O -0.4805 0.1365 -0.0230 O.2 1 LIG1 -0.1686 5 O 1.6113 1.5909 0.2023 O.2 1 LIG1 -0.1686 6 O -0.5356 0.8630 6.3516 O.2 1 LIG1 -0.1527 7 O -0.0847 3.3865 6.4509 O.2 1 LIG1 -0.1527 8 N -3.6201 3.8629 1.0855 N.3 1 LIG1 -0.3094 9 N -2.5194 2.5209 6.4045 N.3 1 LIG1 -0.2030 10 C -0.5962 2.6917 -0.9146 C.3 1 LIG1 0.0815 11 C -2.1960 3.6082 0.9005 C.3 1 LIG1 0.0370 12 C -2.0562 2.9384 -0.4908 C.3 1 LIG1 -0.0109 13 C -1.4498 2.8842 2.0015 C.ar 1 LIG1 0.0035 14 C -0.4229 1.9965 1.7912 C.ar 1 LIG1 0.1321 15 C -0.4715 2.2205 -2.3695 C.3 1 LIG1 -0.0424 16 C -1.7006 3.0589 3.3995 C.ar 1 LIG1 -0.0215 17 C -0.8684 2.3197 4.2001 C.ar 1 LIG1 0.1442 18 C -3.8838 5.1925 1.6158 C.3 1 LIG1 -0.0064 19 C -5.3832 5.3456 1.8866 C.3 1 LIG1 -0.0526 20 H -0.0284 3.6144 -0.7910 H 1 LIG1 0.0538 21 H -1.7147 4.5811 0.7867 H 1 LIG1 0.0511 22 H -2.5379 3.5678 -1.2410 H 1 LIG1 0.0302 23 H -2.5952 1.9893 -0.5005 H 1 LIG1 0.0302 24 H -0.8648 2.9668 -3.0601 H 1 LIG1 0.0248 25 H 0.5714 2.0425 -2.6332 H 1 LIG1 0.0248 26 H -1.0191 1.2920 -2.5338 H 1 LIG1 0.0248 27 H -4.1263 3.7097 0.2248 H 1 LIG1 0.1225 28 H -2.4721 3.7154 3.7710 H 1 LIG1 0.0646 29 H -3.3213 5.3569 2.5344 H 1 LIG1 0.0421 30 H -3.5579 5.9448 0.8963 H 1 LIG1 0.0421 31 H -5.6042 6.3371 2.2820 H 1 LIG1 0.0242 32 H -5.9672 5.2152 0.9750 H 1 LIG1 0.0242 33 H -5.7296 4.6133 2.6167 H 1 LIG1 0.0242 34 H -3.1354 1.7831 6.0647 H 1 LIG1 0.1443 35 H -2.8300 3.4589 6.1542 H 1 LIG1 0.1443 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 14 1 5 2 14 ar 6 2 17 ar 7 3 6 2 8 3 7 2 9 3 9 1 10 3 17 1 11 8 18 1 12 8 27 1 13 8 11 1 14 9 34 1 15 9 35 1 16 10 12 1 17 10 15 1 18 10 20 1 19 11 12 1 20 11 13 1 21 11 21 1 22 12 22 1 23 12 23 1 24 13 14 ar 25 13 16 ar 26 15 24 1 27 15 25 1 28 15 26 1 29 16 17 ar 30 16 28 1 31 18 19 1 32 18 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 19 33 1 @MOLECULE DORZOLAMIDE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.3520 1.2568 0.3697 S.O2 1 LIG1 0.0061 2 S -0.3808 1.2866 3.4276 S.2 1 LIG1 -0.0499 3 S -1.0225 2.7304 6.0505 S.O2 1 LIG1 0.0623 4 O -0.8622 -0.1221 0.4084 O.2 1 LIG1 -0.1686 5 O 1.0803 1.5235 0.1667 O.2 1 LIG1 -0.1686 6 O 0.3682 2.5185 6.4791 O.2 1 LIG1 -0.1527 7 O -1.7718 3.9346 6.4401 O.2 1 LIG1 -0.1527 8 N -3.3253 4.1540 0.6260 N.3 1 LIG1 -0.3094 9 N -1.9394 1.3554 6.5219 N.3 1 LIG1 -0.2030 10 C -1.3316 2.2360 -0.8380 C.3 1 LIG1 0.0815 11 C -1.8911 4.0953 0.8886 C.3 1 LIG1 0.0370 12 C -1.2376 3.7313 -0.4712 C.3 1 LIG1 -0.0109 13 C -1.4000 3.2416 2.0380 C.ar 1 LIG1 0.0035 14 C -0.7881 2.0197 1.9018 C.ar 1 LIG1 0.1321 15 C -0.8470 1.9434 -2.2640 C.3 1 LIG1 -0.0424 16 C -1.5259 3.6054 3.4155 C.ar 1 LIG1 -0.0215 17 C -1.0316 2.6598 4.2758 C.ar 1 LIG1 0.1442 18 C -4.0520 4.9519 1.6012 C.3 1 LIG1 -0.0064 19 C -5.5256 5.0333 1.1928 C.3 1 LIG1 -0.0526 20 H -2.3681 1.9104 -0.7439 H 1 LIG1 0.0538 21 H -1.5839 5.1232 1.0875 H 1 LIG1 0.0511 22 H -0.1835 4.0107 -0.4375 H 1 LIG1 0.0302 23 H -1.6693 4.3390 -1.2684 H 1 LIG1 0.0302 24 H -1.4486 2.4760 -3.0008 H 1 LIG1 0.0248 25 H 0.1919 2.2456 -2.3996 H 1 LIG1 0.0248 26 H -0.9155 0.8785 -2.4878 H 1 LIG1 0.0248 27 H -3.4931 4.4951 -0.3099 H 1 LIG1 0.1225 28 H -1.9738 4.5369 3.7282 H 1 LIG1 0.0646 29 H -3.9721 4.5021 2.5902 H 1 LIG1 0.0421 30 H -3.6274 5.9551 1.6560 H 1 LIG1 0.0421 31 H -6.0927 5.6242 1.9124 H 1 LIG1 0.0242 32 H -5.6420 5.5021 0.2151 H 1 LIG1 0.0242 33 H -5.9791 4.0425 1.1482 H 1 LIG1 0.0242 34 H -1.4873 0.4824 6.2520 H 1 LIG1 0.1443 35 H -2.9105 1.4196 6.2184 H 1 LIG1 0.1443 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 14 1 5 2 14 ar 6 2 17 ar 7 3 6 2 8 3 7 2 9 3 9 1 10 3 17 1 11 8 18 1 12 8 27 1 13 8 11 1 14 9 34 1 15 9 35 1 16 10 12 1 17 10 15 1 18 10 20 1 19 11 12 1 20 11 13 1 21 11 21 1 22 12 22 1 23 12 23 1 24 13 14 ar 25 13 16 ar 26 15 24 1 27 15 25 1 28 15 26 1 29 16 17 ar 30 16 28 1 31 18 19 1 32 18 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 19 33 1 @MOLECULE STAVUDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3727 1.8831 -0.2894 O.3 1 LIG1 -0.3434 2 O 2.8761 3.1170 -1.4875 O.3 1 LIG1 -0.3921 3 O -2.2297 1.4577 -1.7724 O.2 1 LIG1 -0.2464 4 O -1.2899 -1.5905 -5.0009 O.2 1 LIG1 -0.2674 5 N -0.5029 -0.0344 -1.3133 N.ar 1 LIG1 -0.2701 6 N -1.7353 -0.0844 -3.3627 N.ar 1 LIG1 -0.2746 7 C -0.2595 0.6500 -0.0424 C.3 1 LIG1 0.1592 8 C 1.7157 1.8595 0.2198 C.3 1 LIG1 0.1027 9 C 0.6586 -0.0797 0.9016 C.2 1 LIG1 -0.0363 10 C 1.7789 0.6087 1.0495 C.2 1 LIG1 -0.0531 11 C 2.7132 1.8223 -0.9491 C.3 1 LIG1 0.0741 12 C 0.2618 -1.0866 -1.8065 C.ar 1 LIG1 0.0202 13 C -1.5283 0.5076 -2.1195 C.ar 1 LIG1 0.3316 14 C 0.0614 -1.6586 -3.0216 C.ar 1 LIG1 0.0302 15 C -1.0074 -1.1533 -3.8868 C.ar 1 LIG1 0.2568 16 C 0.9145 -2.8080 -3.5331 C.3 1 LIG1 -0.0332 17 H -1.2058 0.8122 0.4783 H 1 LIG1 0.0887 18 H 1.8895 2.7224 0.8640 H 1 LIG1 0.0664 19 H 0.4127 -1.0225 1.3674 H 1 LIG1 0.0614 20 H 2.6276 0.3370 1.6597 H 1 LIG1 0.0597 21 H 3.6903 1.4843 -0.6023 H 1 LIG1 0.0586 22 H 2.3872 1.1296 -1.7259 H 1 LIG1 0.0586 23 H 1.0672 -1.4816 -1.2059 H 1 LIG1 0.0816 24 H -2.4726 0.2965 -3.9368 H 1 LIG1 0.1734 25 H 1.4221 -2.5237 -4.4556 H 1 LIG1 0.0280 26 H 1.6755 -3.1029 -2.8102 H 1 LIG1 0.0280 27 H 0.2935 -3.6805 -3.7392 H 1 LIG1 0.0280 28 H 3.4797 3.0687 -2.2130 H 1 LIG1 0.2095 @BOND 1 1 7 1 2 1 8 1 3 2 11 1 4 2 28 1 5 3 13 2 6 4 15 2 7 5 12 ar 8 5 13 ar 9 5 7 1 10 6 13 ar 11 6 15 ar 12 6 24 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 2 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 14 ar 24 12 23 1 25 14 15 ar 26 14 16 1 27 16 25 1 28 16 26 1 29 16 27 1 @MOLECULE STAVUDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5536 1.3334 -0.8845 O.3 1 LIG1 -0.3434 2 O 3.0937 3.8240 -0.1003 O.3 1 LIG1 -0.3921 3 O -1.2749 1.2768 -1.6751 O.2 1 LIG1 -0.2464 4 O -1.8496 -1.9567 -4.8034 O.2 1 LIG1 -0.2674 5 N 0.2491 -0.4918 -1.6298 N.ar 1 LIG1 -0.2701 6 N -1.5334 -0.3630 -3.2183 N.ar 1 LIG1 -0.2746 7 C 1.0076 0.0886 -0.5236 C.3 1 LIG1 0.1592 8 C 1.2141 2.3185 0.1086 C.3 1 LIG1 0.1027 9 C 0.2216 0.3216 0.7375 C.2 1 LIG1 -0.0363 10 C 0.3577 1.5854 1.1056 C.2 1 LIG1 -0.0531 11 C 2.4976 2.8676 0.7501 C.3 1 LIG1 0.0741 12 C 0.6457 -1.6704 -2.2442 C.ar 1 LIG1 0.0202 13 C -0.8709 0.2097 -2.1351 C.ar 1 LIG1 0.3316 14 C 0.0013 -2.2240 -3.3031 C.ar 1 LIG1 0.0302 15 C -1.1795 -1.5543 -3.8541 C.ar 1 LIG1 0.2568 16 C 0.4597 -3.5204 -3.9505 C.3 1 LIG1 -0.0332 17 H 1.8348 -0.5751 -0.2681 H 1 LIG1 0.0887 18 H 0.6208 3.1165 -0.3399 H 1 LIG1 0.0664 19 H -0.3395 -0.4470 1.2479 H 1 LIG1 0.0614 20 H -0.0831 2.0538 1.9731 H 1 LIG1 0.0597 21 H 2.2662 3.3648 1.6927 H 1 LIG1 0.0586 22 H 3.2033 2.0659 0.9706 H 1 LIG1 0.0586 23 H 1.5158 -2.1807 -1.8559 H 1 LIG1 0.0816 24 H -2.3363 0.1304 -3.5791 H 1 LIG1 0.1734 25 H -0.3286 -4.2721 -3.8974 H 1 LIG1 0.0280 26 H 0.7054 -3.3555 -5.0002 H 1 LIG1 0.0280 27 H 1.3441 -3.9280 -3.4601 H 1 LIG1 0.0280 28 H 3.8798 4.1474 0.3127 H 1 LIG1 0.2095 @BOND 1 1 7 1 2 1 8 1 3 2 11 1 4 2 28 1 5 3 13 2 6 4 15 2 7 5 12 ar 8 5 13 ar 9 5 7 1 10 6 13 ar 11 6 15 ar 12 6 24 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 2 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 14 ar 24 12 23 1 25 14 15 ar 26 14 16 1 27 16 25 1 28 16 26 1 29 16 27 1 @MOLECULE STAVUDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4498 1.4931 -0.4177 O.3 1 LIG1 -0.3434 2 O 1.7591 2.2707 2.1964 O.3 1 LIG1 -0.3921 3 O 1.1566 1.3643 -3.2596 O.2 1 LIG1 -0.2464 4 O -1.1591 -2.0250 -5.1901 O.2 1 LIG1 -0.2674 5 N 0.5105 -0.3836 -1.8529 N.ar 1 LIG1 -0.2701 6 N 0.0038 -0.3522 -4.1892 N.ar 1 LIG1 -0.2746 7 C 1.0784 0.2591 -0.6699 C.3 1 LIG1 0.1592 8 C 1.4603 2.4946 -0.2218 C.3 1 LIG1 0.1027 9 C 2.5587 0.5350 -0.7421 C.2 1 LIG1 -0.0363 10 C 2.7780 1.8111 -0.4667 C.2 1 LIG1 -0.0531 11 C 1.3193 3.1381 1.1693 C.3 1 LIG1 0.0741 12 C -0.1750 -1.5863 -1.7699 C.ar 1 LIG1 0.0202 13 C 0.5975 0.2801 -3.0993 C.ar 1 LIG1 0.3316 14 C -0.7573 -2.1982 -2.8327 C.ar 1 LIG1 0.0302 15 C -0.6790 -1.5692 -4.1537 C.ar 1 LIG1 0.2568 16 C -1.4977 -3.5196 -2.7087 C.3 1 LIG1 -0.0332 17 H 0.9152 -0.3792 0.1996 H 1 LIG1 0.0887 18 H 1.3200 3.2579 -0.9879 H 1 LIG1 0.0664 19 H 3.3004 -0.2173 -0.9649 H 1 LIG1 0.0614 20 H 3.7333 2.3129 -0.4302 H 1 LIG1 0.0597 21 H 1.9227 4.0450 1.2173 H 1 LIG1 0.0586 22 H 0.2856 3.4324 1.3526 H 1 LIG1 0.0586 23 H -0.2469 -2.0671 -0.8045 H 1 LIG1 0.0816 24 H 0.0679 0.1138 -5.0819 H 1 LIG1 0.1734 25 H -1.0347 -4.2764 -3.3429 H 1 LIG1 0.0280 26 H -1.4922 -3.8928 -1.6842 H 1 LIG1 0.0280 27 H -2.5373 -3.4038 -3.0170 H 1 LIG1 0.0280 28 H 1.6562 2.7102 3.0267 H 1 LIG1 0.2095 @BOND 1 1 7 1 2 1 8 1 3 2 11 1 4 2 28 1 5 3 13 2 6 4 15 2 7 5 12 ar 8 5 13 ar 9 5 7 1 10 6 13 ar 11 6 15 ar 12 6 24 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 2 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 14 ar 24 12 23 1 25 14 15 ar 26 14 16 1 27 16 25 1 28 16 26 1 29 16 27 1 @MOLECULE STAVUDINE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.7765 1.7348 -0.8290 O.3 1 LIG1 -0.3434 2 O -1.1829 1.6741 -0.0677 O.3 1 LIG1 -0.3921 3 O 2.7376 0.6681 -3.5092 O.2 1 LIG1 -0.2464 4 O -0.7933 -1.6338 -5.1929 O.2 1 LIG1 -0.2674 5 N 1.2708 -0.2565 -1.9560 N.ar 1 LIG1 -0.2701 6 N 0.9633 -0.4956 -4.3156 N.ar 1 LIG1 -0.2746 7 C 2.0422 0.3516 -0.8715 C.3 1 LIG1 0.1592 8 C 1.1861 2.0684 0.4346 C.3 1 LIG1 0.1027 9 C 1.7193 -0.1692 0.5069 C.2 1 LIG1 -0.0363 10 C 1.2320 0.8097 1.2522 C.2 1 LIG1 -0.0531 11 C -0.2213 2.6640 0.2420 C.3 1 LIG1 0.0741 12 C 0.0887 -0.9678 -1.7807 C.ar 1 LIG1 0.0202 13 C 1.7226 0.0154 -3.2661 C.ar 1 LIG1 0.3316 14 C -0.6541 -1.4588 -2.8058 C.ar 1 LIG1 0.0302 15 C -0.2137 -1.2337 -4.1847 C.ar 1 LIG1 0.2568 16 C -1.9441 -2.2306 -2.5816 C.3 1 LIG1 -0.0332 17 H 3.1086 0.1820 -1.0362 H 1 LIG1 0.0887 18 H 1.8279 2.8119 0.9083 H 1 LIG1 0.0664 19 H 1.8737 -1.1942 0.8098 H 1 LIG1 0.0614 20 H 0.9087 0.7456 2.2805 H 1 LIG1 0.0597 21 H -0.5391 3.1570 1.1611 H 1 LIG1 0.0586 22 H -0.2108 3.4241 -0.5397 H 1 LIG1 0.0586 23 H -0.2779 -1.1431 -0.7805 H 1 LIG1 0.0816 24 H 1.2892 -0.3104 -5.2524 H 1 LIG1 0.1734 25 H -2.7814 -1.7175 -3.0560 H 1 LIG1 0.0280 26 H -1.8686 -3.2310 -3.0092 H 1 LIG1 0.0280 27 H -2.1751 -2.3367 -1.5213 H 1 LIG1 0.0280 28 H -2.0197 2.0953 -0.1918 H 1 LIG1 0.2095 @BOND 1 1 7 1 2 1 8 1 3 2 11 1 4 2 28 1 5 3 13 2 6 4 15 2 7 5 12 ar 8 5 13 ar 9 5 7 1 10 6 13 ar 11 6 15 ar 12 6 24 1 13 7 9 1 14 7 17 1 15 8 10 1 16 8 11 1 17 8 18 1 18 9 10 2 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 14 ar 24 12 23 1 25 14 15 ar 26 14 16 1 27 16 25 1 28 16 26 1 29 16 27 1 @MOLECULE LAMIVUDINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.2477 2.0627 0.3832 S.3 1 LIG1 -0.1230 2 O 1.7595 0.9581 -0.9156 O.3 1 LIG1 -0.3397 3 O 3.3399 3.5217 -0.5577 O.3 1 LIG1 -0.3916 4 O 0.2422 0.1141 -3.1757 O.2 1 LIG1 -0.2444 5 N 1.0604 -1.2131 -1.4605 N.ar 1 LIG1 -0.2717 6 N 0.7307 -2.0355 -3.6703 N.ar 1 LIG1 -0.1783 7 N 1.2166 -4.1926 -4.2530 N.pl3 1 LIG1 -0.3430 8 C 1.0370 -0.1447 -0.4646 C.3 1 LIG1 0.1498 9 C -0.3881 0.3367 -0.1152 C.3 1 LIG1 0.0418 10 C 1.5097 2.0334 -0.0261 C.3 1 LIG1 0.1297 11 C 1.9463 3.3421 -0.7002 C.3 1 LIG1 0.0798 12 C 1.5397 -2.4644 -1.0977 C.ar 1 LIG1 0.0152 13 C 0.6507 -0.9834 -2.7981 C.ar 1 LIG1 0.3521 14 C 1.6146 -3.4905 -1.9737 C.ar 1 LIG1 -0.0056 15 C 1.1760 -3.2270 -3.3251 C.ar 1 LIG1 0.1230 16 H 1.5406 -0.4917 0.4407 H 1 LIG1 0.0848 17 H -0.8093 -0.2807 0.6784 H 1 LIG1 0.0421 18 H -1.0508 0.2828 -0.9776 H 1 LIG1 0.0421 19 H 2.0573 1.8759 0.9051 H 1 LIG1 0.0736 20 H 1.6641 3.3570 -1.7536 H 1 LIG1 0.0592 21 H 1.4602 4.1936 -0.2230 H 1 LIG1 0.0592 22 H 1.8635 -2.6492 -0.0832 H 1 LIG1 0.0812 23 H 1.9895 -4.4495 -1.6460 H 1 LIG1 0.0666 24 H 3.5856 4.3253 -0.9901 H 1 LIG1 0.2095 25 H 0.9079 -3.9911 -5.1930 H 1 LIG1 0.1437 26 H 1.5545 -5.1140 -4.0164 H 1 LIG1 0.1437 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 10 1 5 3 11 1 6 3 24 1 7 4 13 2 8 5 12 ar 9 5 13 ar 10 5 8 1 11 6 13 ar 12 6 15 ar 13 7 15 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 14 ar 25 12 22 1 26 14 15 ar 27 14 23 1 @MOLECULE LAMIVUDINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.9627 1.9466 0.7083 S.3 1 LIG1 -0.1230 2 O 0.9261 0.8996 -0.5992 O.3 1 LIG1 -0.3397 3 O 0.0391 3.7015 -1.3501 O.3 1 LIG1 -0.3916 4 O 2.4688 0.1701 -2.9800 O.2 1 LIG1 -0.2444 5 N 1.6896 -1.2245 -1.3006 N.ar 1 LIG1 -0.2717 6 N 1.9700 -1.9558 -3.5494 N.ar 1 LIG1 -0.1783 7 N 1.4764 -4.0887 -4.2097 N.pl3 1 LIG1 -0.3430 8 C 1.7252 -0.2006 -0.2574 C.3 1 LIG1 0.1498 9 C 3.1527 0.2751 0.0934 C.3 1 LIG1 0.0418 10 C 1.6678 2.1106 -0.5305 C.3 1 LIG1 0.1297 11 C 0.7115 3.2625 -0.1884 C.3 1 LIG1 0.0798 12 C 1.2231 -2.4926 -0.9797 C.ar 1 LIG1 0.0152 13 C 2.0679 -0.9402 -2.6367 C.ar 1 LIG1 0.3521 14 C 1.1307 -3.4824 -1.8948 C.ar 1 LIG1 -0.0056 15 C 1.5363 -3.1621 -3.2439 C.ar 1 LIG1 0.1230 16 H 1.2554 -0.5965 0.6443 H 1 LIG1 0.0848 17 H 3.7882 0.3011 -0.7909 H 1 LIG1 0.0421 18 H 3.6110 -0.3859 0.8291 H 1 LIG1 0.0421 19 H 2.1610 2.2947 -1.4858 H 1 LIG1 0.0736 20 H -0.0048 2.9674 0.5791 H 1 LIG1 0.0592 21 H 1.2707 4.1136 0.2014 H 1 LIG1 0.0592 22 H 0.9230 -2.7216 0.0330 H 1 LIG1 0.0812 23 H 0.7664 -4.4555 -1.5980 H 1 LIG1 0.0666 24 H -0.5388 4.4111 -1.1145 H 1 LIG1 0.2095 25 H 1.7621 -3.8473 -5.1476 H 1 LIG1 0.1437 26 H 1.1468 -5.0203 -4.0036 H 1 LIG1 0.1437 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 10 1 5 3 11 1 6 3 24 1 7 4 13 2 8 5 12 ar 9 5 13 ar 10 5 8 1 11 6 13 ar 12 6 15 ar 13 7 15 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 14 ar 25 12 22 1 26 14 15 ar 27 14 23 1 @MOLECULE LAMIVUDINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0968 1.9214 0.7341 S.3 1 LIG1 -0.1230 2 O 1.9182 0.8970 -0.6239 O.3 1 LIG1 -0.3397 3 O 2.7668 3.7095 -1.3795 O.3 1 LIG1 -0.3916 4 O 0.3285 0.1677 -2.9737 O.2 1 LIG1 -0.2444 5 N 1.1555 -1.2294 -1.3193 N.ar 1 LIG1 -0.2717 6 N 0.8307 -1.9513 -3.5651 N.ar 1 LIG1 -0.1783 7 N 1.3257 -4.0770 -4.2475 N.pl3 1 LIG1 -0.3430 8 C 1.1353 -0.2111 -0.2702 C.3 1 LIG1 0.1498 9 C -0.2876 0.2518 0.1148 C.3 1 LIG1 0.0418 10 C 1.1689 2.1018 -0.5324 C.3 1 LIG1 0.1297 11 C 2.1238 3.2593 -0.2055 C.3 1 LIG1 0.0798 12 C 1.6387 -2.4954 -1.0155 C.ar 1 LIG1 0.0152 13 C 0.7454 -0.9413 -2.6452 C.ar 1 LIG1 0.3521 14 C 1.7182 -3.4798 -1.9376 C.ar 1 LIG1 -0.0056 15 C 1.2803 -3.1558 -3.2757 C.ar 1 LIG1 0.1230 16 H 1.6281 -0.6079 0.6187 H 1 LIG1 0.0848 17 H -0.7243 -0.4166 0.8569 H 1 LIG1 0.0421 18 H -0.9429 0.2773 -0.7550 H 1 LIG1 0.0421 19 H 0.6532 2.2870 -1.4755 H 1 LIG1 0.0736 20 H 1.5669 4.1041 0.2011 H 1 LIG1 0.0592 21 H 2.8592 2.9659 0.5443 H 1 LIG1 0.0592 22 H 1.9630 -2.7273 -0.0109 H 1 LIG1 0.0812 23 H 2.0965 -4.4515 -1.6541 H 1 LIG1 0.0666 24 H 3.3443 4.4223 -1.1531 H 1 LIG1 0.2095 25 H 1.0173 -3.8330 -5.1775 H 1 LIG1 0.1437 26 H 1.6669 -5.0071 -4.0536 H 1 LIG1 0.1437 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 10 1 5 3 11 1 6 3 24 1 7 4 13 2 8 5 12 ar 9 5 13 ar 10 5 8 1 11 6 13 ar 12 6 15 ar 13 7 15 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 14 ar 25 12 22 1 26 14 15 ar 27 14 23 1 @MOLECULE LAMIVUDINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.1819 2.3378 -0.0990 S.3 1 LIG1 -0.1230 2 O 1.0814 0.9146 -0.8049 O.3 1 LIG1 -0.3397 3 O -0.7021 3.2240 0.0221 O.3 1 LIG1 -0.3916 4 O 2.0187 0.2467 -3.4122 O.2 1 LIG1 -0.2444 5 N 1.9179 -1.1423 -1.5594 N.ar 1 LIG1 -0.2717 6 N 1.7391 -1.9635 -3.7869 N.ar 1 LIG1 -0.1783 7 N 1.4386 -4.1832 -4.2470 N.pl3 1 LIG1 -0.3430 8 C 2.0572 -0.0569 -0.5917 C.3 1 LIG1 0.1498 9 C 3.4346 0.6394 -0.6455 C.3 1 LIG1 0.0418 10 C 1.4049 2.0377 -0.0025 C.3 1 LIG1 0.1297 11 C 0.6074 3.2493 -0.5062 C.3 1 LIG1 0.0798 12 C 1.7510 -2.4411 -1.0982 C.ar 1 LIG1 0.0152 13 C 1.9002 -0.8891 -2.9541 C.ar 1 LIG1 0.3521 14 C 1.5898 -3.4891 -1.9357 C.ar 1 LIG1 -0.0056 15 C 1.5908 -3.1986 -3.3512 C.ar 1 LIG1 0.1230 16 H 1.8831 -0.4512 0.4122 H 1 LIG1 0.0848 17 H 3.8316 0.6620 -1.6593 H 1 LIG1 0.0421 18 H 4.1473 0.1120 -0.0113 H 1 LIG1 0.0421 19 H 1.1678 1.8248 1.0416 H 1 LIG1 0.0736 20 H 1.0740 4.1755 -0.1693 H 1 LIG1 0.0592 21 H 0.5801 3.2787 -1.5961 H 1 LIG1 0.0592 22 H 1.7536 -2.6455 -0.0370 H 1 LIG1 0.0812 23 H 1.4687 -4.4844 -1.5326 H 1 LIG1 0.0666 24 H -1.1756 3.9709 -0.3111 H 1 LIG1 0.2095 25 H 1.4400 -3.9625 -5.2323 H 1 LIG1 0.1437 26 H 1.3216 -5.1381 -3.9410 H 1 LIG1 0.1437 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 10 1 5 3 11 1 6 3 24 1 7 4 13 2 8 5 12 ar 9 5 13 ar 10 5 8 1 11 6 13 ar 12 6 15 ar 13 7 15 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 9 17 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 24 12 14 ar 25 12 22 1 26 14 15 ar 27 14 23 1 @MOLECULE SPARFLOXACIN 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.8444 -3.8501 -0.9235 F 1 LIG1 -0.2013 2 F -7.0888 -0.1754 1.1319 F 1 LIG1 -0.2015 3 O -2.0438 0.9876 1.4240 O.2 1 LIG1 -0.2862 4 O 0.5397 0.3860 2.0263 O.3 1 LIG1 -0.4770 5 O 1.4536 -1.3313 0.8831 O.2 1 LIG1 -0.2449 6 N -2.2878 -2.6095 -0.4391 N.ar 1 LIG1 -0.3403 7 N -7.1926 -2.6835 -0.2514 N.pl3 1 LIG1 -0.3224 8 N -9.7611 -3.9193 -0.4035 N.3 1 LIG1 -0.3081 9 N -4.7843 1.0363 1.7375 N.pl3 1 LIG1 -0.3551 10 C -2.2869 -3.6113 -1.5040 C.3 1 LIG1 0.0348 11 C -2.7584 -3.2395 -2.8955 C.3 1 LIG1 -0.0302 12 C -1.2972 -3.5075 -2.6482 C.3 1 LIG1 -0.0302 13 C -3.5165 -2.0257 -0.0466 C.ar 1 LIG1 0.0925 14 C -8.5710 -4.7181 -0.1090 C.3 1 LIG1 0.0208 15 C -9.4071 -2.8244 -1.3073 C.3 1 LIG1 0.0208 16 C -7.5076 -3.8372 0.5823 C.3 1 LIG1 0.0275 17 C -8.3721 -1.9092 -0.6203 C.3 1 LIG1 0.0275 18 C -5.9861 -2.0233 0.0558 C.ar 1 LIG1 0.1050 19 C -1.0859 -2.1450 0.0642 C.ar 1 LIG1 0.0232 20 C -3.4804 -0.7812 0.6528 C.ar 1 LIG1 0.0723 21 C -4.7725 -2.6401 -0.3144 C.ar 1 LIG1 0.1713 22 C -4.7137 -0.1719 1.0363 C.ar 1 LIG1 0.0752 23 C -0.9208 -1.0008 0.7599 C.ar 1 LIG1 0.1221 24 C -5.9448 -0.7843 0.7311 C.ar 1 LIG1 0.1684 25 C -2.1376 -0.1607 0.9869 C.ar 1 LIG1 0.2053 26 C -8.9820 -5.9105 0.7631 C.3 1 LIG1 -0.0482 27 C -10.6848 -2.0640 -1.6829 C.3 1 LIG1 -0.0482 28 C 0.4490 -0.6913 1.1936 C.2 1 LIG1 0.3420 29 H -2.5040 -4.6081 -1.1245 H 1 LIG1 0.0528 30 H -3.3183 -3.9884 -3.4518 H 1 LIG1 0.0286 31 H -3.0548 -2.2076 -3.0737 H 1 LIG1 0.0286 32 H -0.6263 -2.6512 -2.6814 H 1 LIG1 0.0286 33 H -0.8875 -4.4346 -3.0435 H 1 LIG1 0.0286 34 H -8.1664 -5.1002 -1.0477 H 1 LIG1 0.0473 35 H -8.9740 -3.2442 -2.2167 H 1 LIG1 0.0473 36 H -6.6109 -4.4262 0.7771 H 1 LIG1 0.0479 37 H -7.8728 -3.4882 1.5494 H 1 LIG1 0.0479 38 H -8.8202 -1.4659 0.2695 H 1 LIG1 0.0479 39 H -8.0863 -1.0947 -1.2871 H 1 LIG1 0.0479 40 H -0.2629 -2.8149 -0.1458 H 1 LIG1 0.0819 41 H -10.4602 -4.5036 -0.8387 H 1 LIG1 0.1225 42 H -8.1218 -6.5409 0.9898 H 1 LIG1 0.0245 43 H -9.4114 -5.5822 1.7105 H 1 LIG1 0.0245 44 H -9.7211 -6.5336 0.2586 H 1 LIG1 0.0245 45 H -10.4626 -1.2452 -2.3675 H 1 LIG1 0.0245 46 H -11.4038 -2.7184 -2.1768 H 1 LIG1 0.0245 47 H -11.1688 -1.6384 -0.8029 H 1 LIG1 0.0245 48 H -5.6720 1.4895 1.9030 H 1 LIG1 0.1424 49 H -3.9503 1.5858 1.8998 H 1 LIG1 0.1424 50 H 1.4284 0.5522 2.2998 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 2 24 1 3 3 25 2 4 4 28 1 5 4 50 1 6 5 28 2 7 6 10 1 8 6 13 ar 9 6 19 ar 10 7 16 1 11 7 17 1 12 7 18 1 13 8 14 1 14 8 15 1 15 8 41 1 16 9 22 1 17 9 48 1 18 9 49 1 19 10 11 1 20 10 12 1 21 10 29 1 22 11 12 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 13 20 ar 28 13 21 ar 29 14 16 1 30 14 26 1 31 14 34 1 32 15 17 1 33 15 27 1 34 15 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 18 21 ar 40 18 24 ar 41 19 23 ar 42 19 40 1 43 20 22 ar 44 20 25 ar 45 22 24 ar 46 23 25 ar 47 23 28 1 48 26 42 1 49 26 43 1 50 26 44 1 51 27 45 1 52 27 46 1 53 27 47 1 @MOLECULE SPARFLOXACIN 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.9075 -3.8579 -0.6429 F 1 LIG1 -0.2013 2 F -7.0843 -0.0045 1.1385 F 1 LIG1 -0.2015 3 O -2.0322 1.1674 1.1567 O.2 1 LIG1 -0.2862 4 O 0.5706 0.6176 1.7237 O.3 1 LIG1 -0.4770 5 O 1.4466 -1.1997 0.7131 O.2 1 LIG1 -0.2449 6 N -2.3364 -2.5852 -0.3590 N.ar 1 LIG1 -0.3403 7 N -7.2321 -2.6266 -0.0037 N.pl3 1 LIG1 -0.3224 8 N -9.7793 -3.9108 -0.0530 N.3 1 LIG1 -0.3081 9 N -4.7607 1.2522 1.5545 N.pl3 1 LIG1 -0.3551 10 C -2.3706 -3.6827 -1.3244 C.3 1 LIG1 0.0348 11 C -2.8891 -3.4423 -2.7281 C.3 1 LIG1 -0.0302 12 C -1.4202 -3.6893 -2.5059 C.3 1 LIG1 -0.0302 13 C -3.5516 -1.9645 0.0187 C.ar 1 LIG1 0.0925 14 C -8.5894 -4.6618 0.3607 C.3 1 LIG1 0.0208 15 C -9.4605 -2.8491 -1.0106 C.3 1 LIG1 0.0208 16 C -7.5138 -3.7100 0.9308 C.3 1 LIG1 0.0275 17 C -8.4252 -1.8866 -0.3947 C.3 1 LIG1 0.0275 18 C -6.0161 -1.9456 0.2019 C.ar 1 LIG1 0.1050 19 C -1.1186 -2.0791 0.0586 C.ar 1 LIG1 0.0232 20 C -3.4929 -0.6610 0.5991 C.ar 1 LIG1 0.0723 21 C -4.8155 -2.5974 -0.1500 C.ar 1 LIG1 0.1713 22 C -4.7130 -0.0155 0.9655 C.ar 1 LIG1 0.0752 23 C -0.9308 -0.8763 0.6401 C.ar 1 LIG1 0.1221 24 C -5.9532 -0.6501 0.7586 C.ar 1 LIG1 0.1684 25 C -2.1399 -0.0159 0.8299 C.ar 1 LIG1 0.2053 26 C -8.0635 -5.5704 -0.7656 C.3 1 LIG1 -0.0482 27 C -10.7593 -2.1253 -1.3863 C.3 1 LIG1 -0.0482 28 C 0.4525 -0.5315 0.9972 C.2 1 LIG1 0.3420 29 H -2.5743 -4.6388 -0.8458 H 1 LIG1 0.0528 30 H -3.4669 -4.2388 -3.1922 H 1 LIG1 0.0286 31 H -3.1921 -2.4310 -2.9924 H 1 LIG1 0.0286 32 H -0.7514 -2.8416 -2.6420 H 1 LIG1 0.0286 33 H -1.0233 -4.6505 -2.8258 H 1 LIG1 0.0286 34 H -8.9105 -5.3186 1.1695 H 1 LIG1 0.0473 35 H -9.0473 -3.2927 -1.9165 H 1 LIG1 0.0473 36 H -6.6085 -4.2693 1.1691 H 1 LIG1 0.0479 37 H -7.8657 -3.2751 1.8674 H 1 LIG1 0.0479 38 H -8.8595 -1.3969 0.4776 H 1 LIG1 0.0479 39 H -8.1611 -1.1087 -1.1122 H 1 LIG1 0.0479 40 H -0.3026 -2.7674 -0.1164 H 1 LIG1 0.0819 41 H -10.4585 -4.5410 -0.4542 H 1 LIG1 0.1225 42 H -7.2681 -6.2171 -0.3946 H 1 LIG1 0.0245 43 H -8.8524 -6.2139 -1.1560 H 1 LIG1 0.0245 44 H -7.6500 -5.0014 -1.5982 H 1 LIG1 0.0245 45 H -10.5671 -1.3327 -2.1099 H 1 LIG1 0.0245 46 H -11.4787 -2.8112 -1.8348 H 1 LIG1 0.0245 47 H -11.2294 -1.6706 -0.5135 H 1 LIG1 0.0245 48 H -5.6427 1.7212 1.7063 H 1 LIG1 0.1424 49 H -3.9221 1.8121 1.6377 H 1 LIG1 0.1424 50 H 1.4680 0.8061 1.9507 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 2 24 1 3 3 25 2 4 4 28 1 5 4 50 1 6 5 28 2 7 6 10 1 8 6 13 ar 9 6 19 ar 10 7 16 1 11 7 17 1 12 7 18 1 13 8 14 1 14 8 15 1 15 8 41 1 16 9 22 1 17 9 48 1 18 9 49 1 19 10 11 1 20 10 12 1 21 10 29 1 22 11 12 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 13 20 ar 28 13 21 ar 29 14 16 1 30 14 26 1 31 14 34 1 32 15 17 1 33 15 27 1 34 15 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 18 21 ar 40 18 24 ar 41 19 23 ar 42 19 40 1 43 20 22 ar 44 20 25 ar 45 22 24 ar 46 23 25 ar 47 23 28 1 48 26 42 1 49 26 43 1 50 26 44 1 51 27 45 1 52 27 46 1 53 27 47 1 @MOLECULE SPARFLOXACIN 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -5.0436 -3.7520 0.7540 F 1 LIG1 -0.2013 2 F -6.9322 0.1334 -1.2747 F 1 LIG1 -0.2015 3 O -1.9039 1.2366 -0.6600 O.2 1 LIG1 -0.2862 4 O 0.4073 1.3298 0.7693 O.3 1 LIG1 -0.4770 5 O 1.1966 -0.6467 1.5182 O.2 1 LIG1 -0.2449 6 N -2.4312 -2.5416 0.7284 N.ar 1 LIG1 -0.3403 7 N -7.2348 -2.5376 -0.2743 N.pl3 1 LIG1 -0.3224 8 N -9.7375 -3.8586 -0.6396 N.3 1 LIG1 -0.3081 9 N -4.6040 1.4447 -1.1827 N.pl3 1 LIG1 -0.3551 10 C -2.4203 -4.0028 0.7808 C.3 1 LIG1 0.0348 11 C -2.5976 -4.8096 -0.4900 C.3 1 LIG1 -0.0302 12 C -1.2564 -4.7776 0.1942 C.3 1 LIG1 -0.0302 13 C -3.5911 -1.8823 0.2555 C.ar 1 LIG1 0.0925 14 C -8.4856 -4.5953 -0.8414 C.3 1 LIG1 0.0208 15 C -9.5975 -2.7870 0.3491 C.3 1 LIG1 0.0208 16 C -7.3426 -3.6321 -1.2324 C.3 1 LIG1 0.0275 17 C -8.4860 -1.8131 -0.0914 C.3 1 LIG1 0.0275 18 C -6.0058 -1.8476 -0.2706 C.ar 1 LIG1 0.1050 19 C -1.2697 -1.8384 0.9918 C.ar 1 LIG1 0.0232 20 C -3.4645 -0.5367 -0.2050 C.ar 1 LIG1 0.0723 21 C -4.8686 -2.5092 0.2387 C.ar 1 LIG1 0.1713 22 C -4.6228 0.1282 -0.7106 C.ar 1 LIG1 0.0752 23 C -1.0337 -0.5587 0.6350 C.ar 1 LIG1 0.1221 24 C -5.8687 -0.5278 -0.7529 C.ar 1 LIG1 0.1684 25 C -2.1132 0.1470 -0.1237 C.ar 1 LIG1 0.2053 26 C -8.1434 -5.4891 0.3646 C.3 1 LIG1 -0.0482 27 C -10.9502 -2.0795 0.4962 C.3 1 LIG1 -0.0482 28 C 0.2765 -0.0073 1.0085 C.2 1 LIG1 0.3420 29 H -2.8517 -4.3795 1.7064 H 1 LIG1 0.0528 30 H -3.1733 -5.7304 -0.4225 H 1 LIG1 0.0286 31 H -2.6937 -4.2670 -1.4285 H 1 LIG1 0.0286 32 H -0.4614 -4.2258 -0.3038 H 1 LIG1 0.0286 33 H -0.9411 -5.6800 0.7138 H 1 LIG1 0.0286 34 H -8.6584 -5.2620 -1.6868 H 1 LIG1 0.0473 35 H -9.3365 -3.2196 1.3149 H 1 LIG1 0.0473 36 H -7.5394 -3.2085 -2.2182 H 1 LIG1 0.0479 37 H -6.4038 -4.1810 -1.3131 H 1 LIG1 0.0479 38 H -8.3560 -1.0300 0.6568 H 1 LIG1 0.0479 39 H -8.7731 -1.3313 -1.0269 H 1 LIG1 0.0479 40 H -0.5472 -2.4250 1.5433 H 1 LIG1 0.0819 41 H -10.4663 -4.4959 -0.3526 H 1 LIG1 0.1225 42 H -7.2883 -6.1261 0.1374 H 1 LIG1 0.0245 43 H -7.8828 -4.9088 1.2497 H 1 LIG1 0.0245 44 H -8.9776 -6.1417 0.6231 H 1 LIG1 0.0245 45 H -10.8924 -1.2803 1.2355 H 1 LIG1 0.0245 46 H -11.2731 -1.6363 -0.4466 H 1 LIG1 0.0245 47 H -11.7257 -2.7730 0.8230 H 1 LIG1 0.0245 48 H -5.4137 1.8445 -1.6361 H 1 LIG1 0.1424 49 H -3.7281 1.9405 -1.2858 H 1 LIG1 0.1424 50 H 1.2529 1.6587 1.0320 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 2 24 1 3 3 25 2 4 4 28 1 5 4 50 1 6 5 28 2 7 6 10 1 8 6 13 ar 9 6 19 ar 10 7 16 1 11 7 17 1 12 7 18 1 13 8 14 1 14 8 15 1 15 8 41 1 16 9 22 1 17 9 48 1 18 9 49 1 19 10 11 1 20 10 12 1 21 10 29 1 22 11 12 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 13 20 ar 28 13 21 ar 29 14 16 1 30 14 26 1 31 14 34 1 32 15 17 1 33 15 27 1 34 15 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 18 21 ar 40 18 24 ar 41 19 23 ar 42 19 40 1 43 20 22 ar 44 20 25 ar 45 22 24 ar 46 23 25 ar 47 23 28 1 48 26 42 1 49 26 43 1 50 26 44 1 51 27 45 1 52 27 46 1 53 27 47 1 @MOLECULE SPARFLOXACIN 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.6543 -4.0713 -1.1579 F 1 LIG1 -0.2013 2 F -7.2566 -0.4454 0.5394 F 1 LIG1 -0.2015 3 O -2.3269 0.9179 1.3763 O.2 1 LIG1 -0.2862 4 O 0.1921 0.4311 2.2804 O.3 1 LIG1 -0.4770 5 O 1.2932 -1.2705 1.2886 O.2 1 LIG1 -0.2449 6 N -2.2242 -2.7213 -0.4156 N.ar 1 LIG1 -0.3403 7 N -7.1285 -2.9868 -0.7540 N.pl3 1 LIG1 -0.3224 8 N -9.7406 -3.7348 0.1216 N.3 1 LIG1 -0.3081 9 N -5.0846 0.8691 1.3665 N.pl3 1 LIG1 -0.3551 10 C -2.0632 -3.7360 -1.4559 C.3 1 LIG1 0.0348 11 C -2.3905 -3.4027 -2.8977 C.3 1 LIG1 -0.0302 12 C -0.9566 -3.6053 -2.4844 C.3 1 LIG1 -0.0302 13 C -3.5110 -2.1815 -0.1748 C.ar 1 LIG1 0.0925 14 C -8.5570 -4.2848 0.7818 C.3 1 LIG1 0.0208 15 C -9.4768 -2.3529 -0.2777 C.3 1 LIG1 0.0208 16 C -7.3788 -4.3196 -0.2149 C.3 1 LIG1 0.0275 17 C -8.3080 -2.3154 -1.2905 C.3 1 LIG1 0.0275 18 C -5.9777 -2.2818 -0.3409 C.ar 1 LIG1 0.1050 19 C -1.1052 -2.2000 0.2085 C.ar 1 LIG1 0.0232 20 C -3.6000 -0.9222 0.4920 C.ar 1 LIG1 0.0723 21 C -4.7049 -2.8531 -0.5636 C.ar 1 LIG1 0.1713 22 C -4.8901 -0.3534 0.7153 C.ar 1 LIG1 0.0752 23 C -1.0626 -1.0370 0.8910 C.ar 1 LIG1 0.1221 24 C -6.0548 -1.0226 0.2923 C.ar 1 LIG1 0.1684 25 C -2.3278 -0.2417 0.9594 C.ar 1 LIG1 0.2053 26 C -8.8961 -5.6819 1.3154 C.3 1 LIG1 -0.0482 27 C -10.7606 -1.7558 -0.8664 C.3 1 LIG1 -0.0482 28 C 0.2366 -0.6650 1.4687 C.2 1 LIG1 0.3420 29 H -2.2806 -4.7361 -1.0854 H 1 LIG1 0.0528 30 H -2.8537 -4.1818 -3.4996 H 1 LIG1 0.0286 31 H -2.7067 -2.3867 -3.1260 H 1 LIG1 0.0286 32 H -0.3215 -2.7220 -2.4579 H 1 LIG1 0.0286 33 H -0.4679 -4.5194 -2.8152 H 1 LIG1 0.0286 34 H -8.2973 -3.6466 1.6281 H 1 LIG1 0.0473 35 H -9.2165 -1.7851 0.6156 H 1 LIG1 0.0473 36 H -7.5980 -4.9961 -1.0420 H 1 LIG1 0.0479 37 H -6.4947 -4.7122 0.2877 H 1 LIG1 0.0479 38 H -8.0750 -1.2902 -1.5788 H 1 LIG1 0.0479 39 H -8.5982 -2.8284 -2.2082 H 1 LIG1 0.0479 40 H -0.2394 -2.8408 0.1084 H 1 LIG1 0.0819 41 H -10.5228 -3.7561 0.7599 H 1 LIG1 0.1225 42 H -8.0399 -6.1204 1.8285 H 1 LIG1 0.0245 43 H -9.7210 -5.6439 2.0276 H 1 LIG1 0.0245 44 H -9.1812 -6.3584 0.5087 H 1 LIG1 0.0245 45 H -10.6068 -0.7166 -1.1581 H 1 LIG1 0.0245 46 H -11.0863 -2.3041 -1.7511 H 1 LIG1 0.0245 47 H -11.5749 -1.7757 -0.1414 H 1 LIG1 0.0245 48 H -6.0013 1.2912 1.4155 H 1 LIG1 0.1424 49 H -4.2953 1.4554 1.6051 H 1 LIG1 0.1424 50 H 1.0373 0.6377 2.6482 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 2 24 1 3 3 25 2 4 4 28 1 5 4 50 1 6 5 28 2 7 6 10 1 8 6 13 ar 9 6 19 ar 10 7 16 1 11 7 17 1 12 7 18 1 13 8 14 1 14 8 15 1 15 8 41 1 16 9 22 1 17 9 48 1 18 9 49 1 19 10 11 1 20 10 12 1 21 10 29 1 22 11 12 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 13 20 ar 28 13 21 ar 29 14 16 1 30 14 26 1 31 14 34 1 32 15 17 1 33 15 27 1 34 15 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 18 21 ar 40 18 24 ar 41 19 23 ar 42 19 40 1 43 20 22 ar 44 20 25 ar 45 22 24 ar 46 23 25 ar 47 23 28 1 48 26 42 1 49 26 43 1 50 26 44 1 51 27 45 1 52 27 46 1 53 27 47 1 @MOLECULE ATORVASTATIN 74 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1157 1.0936 0.7192 C.ar 1 LIG1 0.0515 2 N 1.2229 0.0666 -0.9392 N.ar 1 LIG1 -0.3423 3 C -0.0502 0.2758 -0.3794 C.ar 1 LIG1 0.0332 4 C 2.1626 0.7833 -0.1997 C.ar 1 LIG1 0.0578 5 C 1.5024 1.3999 0.8215 C.ar 1 LIG1 0.0187 6 C -1.0072 1.5414 1.5841 C.2 1 LIG1 0.1955 7 C 1.5605 -0.7658 -2.0935 C.3 1 LIG1 0.0259 8 C 3.5848 0.7715 -0.5319 C.ar 1 LIG1 -0.0007 9 C 2.8265 -8.0621 -3.9384 C.2 1 LIG1 0.3072 10 C 3.0602 -6.9516 -2.9108 C.3 1 LIG1 0.0708 11 C 2.1442 2.2397 1.8507 C.ar 1 LIG1 -0.0152 12 O -1.7526 0.7150 2.1109 O.2 1 LIG1 -0.2866 13 C -1.3363 -0.2959 -0.9506 C.3 1 LIG1 -0.0055 14 C -1.1613 3.0069 1.8060 C.ar 1 LIG1 0.0223 15 O 1.5229 -8.1189 -4.3355 O.3 1 LIG1 -0.4806 16 C 2.1700 -2.1170 -1.6719 C.3 1 LIG1 -0.0087 17 O 3.7171 -8.8106 -4.3337 O.2 1 LIG1 -0.2509 18 C 2.9276 -5.5310 -3.5027 C.3 1 LIG1 0.0676 19 C 2.9163 -4.4504 -2.3986 C.3 1 LIG1 -0.0002 20 C 4.0674 1.4484 -1.6729 C.ar 1 LIG1 -0.0499 21 C 4.5012 0.1064 0.3105 C.ar 1 LIG1 -0.0499 22 C 6.3472 0.7668 -1.1396 C.ar 1 LIG1 0.1234 23 C 2.4714 -3.0457 -2.8621 C.3 1 LIG1 0.0592 24 C 5.4420 1.4429 -1.9791 C.ar 1 LIG1 -0.0258 25 C 5.8764 0.0999 0.0071 C.ar 1 LIG1 -0.0258 26 F 7.6690 0.7605 -1.4329 F 1 LIG1 -0.2055 27 O 4.0102 -5.3011 -4.3856 O.3 1 LIG1 -0.3912 28 O 3.4882 -2.4487 -3.6432 O.3 1 LIG1 -0.3916 29 C 2.9738 3.3229 1.4845 C.ar 1 LIG1 -0.0539 30 C 1.9353 1.9832 3.2240 C.ar 1 LIG1 -0.0539 31 C -0.6597 3.9530 0.8802 C.ar 1 LIG1 -0.0509 32 C -1.8316 3.4684 2.9619 C.ar 1 LIG1 -0.0509 33 C -1.7692 0.3732 -2.2670 C.3 1 LIG1 -0.0573 34 C -1.3949 -1.8328 -1.0059 C.3 1 LIG1 -0.0573 35 C 2.5364 2.7909 4.2086 C.ar 1 LIG1 -0.0612 36 C 3.5782 4.1328 2.4651 C.ar 1 LIG1 -0.0612 37 C -1.9837 4.8487 3.1969 C.ar 1 LIG1 -0.0611 38 C -0.8116 5.3329 1.1169 C.ar 1 LIG1 -0.0611 39 C 3.3590 3.8675 3.8294 C.ar 1 LIG1 -0.0617 40 C -1.4719 5.7816 2.2759 C.ar 1 LIG1 -0.0617 41 H 0.6869 -0.9306 -2.7135 H 1 LIG1 0.0493 42 H 2.2507 -0.2191 -2.7339 H 1 LIG1 0.0493 43 H 4.0404 -7.0842 -2.4505 H 1 LIG1 0.0403 44 H 2.3291 -7.0904 -2.1135 H 1 LIG1 0.0403 45 H -2.1428 -0.0437 -0.2657 H 1 LIG1 0.0358 46 H 1.3735 -8.8049 -4.9678 H 1 LIG1 0.2951 47 H 3.0810 -1.9585 -1.0952 H 1 LIG1 0.0307 48 H 1.4768 -2.6160 -0.9945 H 1 LIG1 0.0307 49 H 2.0007 -5.4604 -4.0740 H 1 LIG1 0.0599 50 H 3.8863 -4.4003 -1.9014 H 1 LIG1 0.0315 51 H 2.2126 -4.7768 -1.6318 H 1 LIG1 0.0315 52 H 3.3792 1.9744 -2.3186 H 1 LIG1 0.0625 53 H 4.1469 -0.4044 1.1940 H 1 LIG1 0.0625 54 H 1.5736 -3.1380 -3.4746 H 1 LIG1 0.0594 55 H 5.8022 1.9592 -2.8566 H 1 LIG1 0.0646 56 H 6.5702 -0.4152 0.6550 H 1 LIG1 0.0646 57 H 4.8171 -5.3455 -3.8961 H 1 LIG1 0.2098 58 H 4.2751 -2.3895 -3.1235 H 1 LIG1 0.2098 59 H 3.1446 3.5413 0.4405 H 1 LIG1 0.0624 60 H 1.3071 1.1588 3.5284 H 1 LIG1 0.0624 61 H -0.1541 3.6348 -0.0200 H 1 LIG1 0.0625 62 H -2.2278 2.7673 3.6826 H 1 LIG1 0.0625 63 H -2.7365 -0.0075 -2.5961 H 1 LIG1 0.0236 64 H -1.8744 1.4502 -2.1322 H 1 LIG1 0.0236 65 H -1.0670 0.2175 -3.0826 H 1 LIG1 0.0236 66 H -2.4012 -2.1680 -1.2582 H 1 LIG1 0.0236 67 H -0.7290 -2.2651 -1.7481 H 1 LIG1 0.0236 68 H -1.1432 -2.2653 -0.0371 H 1 LIG1 0.0236 69 H 2.3659 2.5836 5.2547 H 1 LIG1 0.0618 70 H 4.2082 4.9588 2.1696 H 1 LIG1 0.0618 71 H -2.4927 5.1916 4.0857 H 1 LIG1 0.0618 72 H -0.4218 6.0477 0.4072 H 1 LIG1 0.0618 73 H 3.8207 4.4883 4.5830 H 1 LIG1 0.0618 74 H -1.5880 6.8400 2.4568 H 1 LIG1 0.0618 @BOND 1 1 3 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 2 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 11 1 11 6 12 2 12 6 14 1 13 7 16 1 14 7 41 1 15 7 42 1 16 8 20 ar 17 8 21 ar 18 9 10 1 19 9 15 1 20 9 17 2 21 10 18 1 22 10 43 1 23 10 44 1 24 11 29 ar 25 11 30 ar 26 13 33 1 27 13 34 1 28 13 45 1 29 14 31 ar 30 14 32 ar 31 15 46 1 32 16 23 1 33 16 47 1 34 16 48 1 35 18 19 1 36 18 27 1 37 18 49 1 38 19 23 1 39 19 50 1 40 19 51 1 41 20 24 ar 42 20 52 1 43 21 25 ar 44 21 53 1 45 22 25 ar 46 22 26 1 47 22 24 ar 48 23 28 1 49 23 54 1 50 24 55 1 51 25 56 1 52 27 57 1 53 28 58 1 54 29 36 ar 55 29 59 1 56 30 35 ar 57 30 60 1 58 31 38 ar 59 31 61 1 60 32 37 ar 61 32 62 1 62 33 63 1 63 33 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-8.9590 -4.2486 O.2 1 LIG1 -0.2509 18 C 2.8006 -5.5804 -3.4672 C.3 1 LIG1 0.0676 19 C 2.6551 -4.5376 -2.3388 C.3 1 LIG1 -0.0002 20 C 4.0137 1.3273 -1.7137 C.ar 1 LIG1 -0.0499 21 C 4.4368 -0.0045 0.2788 C.ar 1 LIG1 -0.0499 22 C 6.2783 0.5753 -1.2108 C.ar 1 LIG1 0.1234 23 C 2.2497 -3.1264 -2.8120 C.3 1 LIG1 0.0592 24 C 5.3818 1.2716 -2.0432 C.ar 1 LIG1 -0.0258 25 C 5.8055 -0.0614 -0.0479 C.ar 1 LIG1 -0.0258 26 F 7.5937 0.5207 -1.5267 F 1 LIG1 -0.2055 27 O 1.5340 -5.7951 -4.0621 O.3 1 LIG1 -0.3912 28 O 3.2825 -2.5903 -3.6160 O.3 1 LIG1 -0.3916 29 C 3.0382 3.2787 1.4341 C.ar 1 LIG1 -0.0539 30 C 1.9862 1.9982 3.2098 C.ar 1 LIG1 -0.0539 31 C -0.5819 4.0221 0.8827 C.ar 1 LIG1 -0.0509 32 C -1.7327 3.6053 2.9907 C.ar 1 LIG1 -0.0509 33 C -1.8650 0.4396 -2.1942 C.3 1 LIG1 -0.0573 34 C -1.5423 -1.7609 -0.9097 C.3 1 LIG1 -0.0573 35 C 2.6309 2.7985 4.1725 C.ar 1 LIG1 -0.0612 36 C 3.6862 4.0811 2.3928 C.ar 1 LIG1 -0.0612 37 C -1.8343 4.9931 3.2090 C.ar 1 LIG1 -0.0611 38 C -0.6834 5.4094 1.1026 C.ar 1 LIG1 -0.0611 39 C 3.4822 3.8418 3.7642 C.ar 1 LIG1 -0.0617 40 C -1.3079 5.8957 2.2662 C.ar 1 LIG1 -0.0617 41 H 0.5387 -0.9515 -2.6644 H 1 LIG1 0.0493 42 H 2.1259 -0.2956 -2.7198 H 1 LIG1 0.0493 43 H 4.2291 -6.7488 -2.3240 H 1 LIG1 0.0403 44 H 2.6087 -7.3944 -2.2745 H 1 LIG1 0.0403 45 H -2.2173 0.0616 -0.1813 H 1 LIG1 0.0358 46 H 5.0729 -8.0805 -5.4170 H 1 LIG1 0.2951 47 H 2.9212 -2.0392 -1.0680 H 1 LIG1 0.0307 48 H 1.2982 -2.6436 -0.9375 H 1 LIG1 0.0307 49 H 3.4769 -5.1941 -4.2311 H 1 LIG1 0.0599 50 H 3.5956 -4.4667 -1.7902 H 1 LIG1 0.0315 51 H 1.9203 -4.9013 -1.6189 H 1 LIG1 0.0315 52 H 3.3324 1.8685 -2.3541 H 1 LIG1 0.0625 53 H 4.0811 -0.4924 1.1747 H 1 LIG1 0.0625 54 H 1.3421 -3.1899 -3.4131 H 1 LIG1 0.0594 55 H 5.7438 1.7648 -2.9332 H 1 LIG1 0.0646 56 H 6.4928 -0.5918 0.5945 H 1 LIG1 0.0646 57 H 1.2600 -4.9952 -4.4844 H 1 LIG1 0.2098 58 H 4.0660 -2.5140 -3.0926 H 1 LIG1 0.2098 59 H 3.1979 3.4771 0.3844 H 1 LIG1 0.0624 60 H 1.3363 1.1995 3.5364 H 1 LIG1 0.0624 61 H -0.1033 3.6749 -0.0215 H 1 LIG1 0.0625 62 H -2.1393 2.9277 3.7279 H 1 LIG1 0.0625 63 H -2.8499 0.0872 -2.5016 H 1 LIG1 0.0236 64 H -1.9320 1.5212 -2.0723 H 1 LIG1 0.0236 65 H -1.1825 0.2499 -3.0193 H 1 LIG1 0.0236 66 H -2.5637 -2.0654 -1.1395 H 1 LIG1 0.0236 67 H -0.9050 -2.2249 -1.6578 H 1 LIG1 0.0236 68 H -1.2876 -2.1892 0.0602 H 1 LIG1 0.0236 69 H 2.4719 2.6113 5.2242 H 1 LIG1 0.0618 70 H 4.3381 4.8814 2.0750 H 1 LIG1 0.0618 71 H -2.3158 5.3649 4.1014 H 1 LIG1 0.0618 72 H -0.2824 6.1010 0.3763 H 1 LIG1 0.0618 73 H 3.9773 4.4569 4.5011 H 1 LIG1 0.0618 74 H -1.3852 6.9598 2.4343 H 1 LIG1 0.0618 @BOND 1 1 3 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 2 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 11 1 11 6 12 2 12 6 14 1 13 7 16 1 14 7 41 1 15 7 42 1 16 8 20 ar 17 8 21 ar 18 9 10 1 19 9 15 1 20 9 17 2 21 10 18 1 22 10 43 1 23 10 44 1 24 11 29 ar 25 11 30 ar 26 13 33 1 27 13 34 1 28 13 45 1 29 14 31 ar 30 14 32 ar 31 15 46 1 32 16 23 1 33 16 47 1 34 16 48 1 35 18 19 1 36 18 27 1 37 18 49 1 38 19 23 1 39 19 50 1 40 19 51 1 41 20 24 ar 42 20 52 1 43 21 25 ar 44 21 53 1 45 22 25 ar 46 22 26 1 47 22 24 ar 48 23 28 1 49 23 54 1 50 24 55 1 51 25 56 1 52 27 57 1 53 28 58 1 54 29 36 ar 55 29 59 1 56 30 35 ar 57 30 60 1 58 31 38 ar 59 31 61 1 60 32 37 ar 61 32 62 1 62 33 63 1 63 33 64 1 64 33 65 1 65 34 66 1 66 34 67 1 67 34 68 1 68 35 39 ar 69 35 69 1 70 36 39 ar 71 36 70 1 72 37 40 ar 73 37 71 1 74 38 40 ar 75 38 72 1 76 39 73 1 77 40 74 1 @MOLECULE ATORVASTATIN 74 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0494 1.1700 0.7396 C.ar 1 LIG1 0.0515 2 N 1.0591 0.0364 -0.9118 N.ar 1 LIG1 -0.3423 3 C -0.1889 0.3505 -0.3443 C.ar 1 LIG1 0.0332 4 C 2.0576 0.6916 -0.1923 C.ar 1 LIG1 0.0578 5 C 1.4562 1.3718 0.8248 C.ar 1 LIG1 0.0187 6 C -1.0275 1.7151 1.6073 C.2 1 LIG1 0.1955 7 C 1.3205 -0.8376 -2.0554 C.3 1 LIG1 0.0259 8 C 3.4714 0.5687 -0.5369 C.ar 1 LIG1 -0.0007 9 C 4.0511 -7.7631 -4.0697 C.2 1 LIG1 0.3072 10 C 3.7739 -6.7523 -2.9541 C.3 1 LIG1 0.0708 11 C 2.1698 2.1763 1.8348 C.ar 1 LIG1 -0.0152 12 O -1.8276 0.9560 2.1546 O.2 1 LIG1 -0.2866 13 C -1.5208 -0.1291 -0.8951 C.3 1 LIG1 -0.0055 14 C -1.0682 3.1915 1.8060 C.ar 1 LIG1 0.0223 15 O 2.9010 -8.1822 -4.6713 O.3 1 LIG1 -0.4806 16 C 1.8142 -2.2300 -1.6174 C.3 1 LIG1 -0.0087 17 O 5.1807 -8.1475 -4.3631 O.2 1 LIG1 -0.2509 18 C 3.2833 -5.3849 -3.4764 C.3 1 LIG1 0.0676 19 C 2.7873 -4.4792 -2.3301 C.3 1 LIG1 -0.0002 20 C 3.9932 1.2007 -1.6864 C.ar 1 LIG1 -0.0499 21 C 4.3423 -0.1590 0.3018 C.ar 1 LIG1 -0.0499 22 C 6.2198 0.3519 -1.1681 C.ar 1 LIG1 0.1234 23 C 2.1110 -3.1736 -2.7967 C.3 1 LIG1 0.0592 24 C 5.3608 1.0899 -2.0040 C.ar 1 LIG1 -0.0258 25 C 5.7103 -0.2713 -0.0133 C.ar 1 LIG1 -0.0258 26 F 7.5347 0.2443 -1.4725 F 1 LIG1 -0.2055 27 O 4.3462 -4.7320 -4.1474 O.3 1 LIG1 -0.3912 28 O 0.8956 -3.4954 -3.4454 O.3 1 LIG1 -0.3916 29 C 3.0739 3.1891 1.4440 C.ar 1 LIG1 -0.0539 30 C 1.9569 1.9561 3.2137 C.ar 1 LIG1 -0.0539 31 C -0.5061 4.0820 0.8600 C.ar 1 LIG1 -0.0509 32 C -1.6899 3.7207 2.9601 C.ar 1 LIG1 -0.0509 33 C -1.9172 0.5563 -2.2146 C.3 1 LIG1 -0.0573 34 C -1.6960 -1.6574 -0.9323 C.3 1 LIG1 -0.0573 35 C 2.6270 2.7309 4.1801 C.ar 1 LIG1 -0.0612 36 C 3.7474 3.9657 2.4064 C.ar 1 LIG1 -0.0612 37 C -1.7349 5.1121 3.1734 C.ar 1 LIG1 -0.0611 38 C -0.5510 5.4731 1.0751 C.ar 1 LIG1 -0.0611 39 C 3.5236 3.7374 3.7766 C.ar 1 LIG1 -0.0617 40 C -1.1636 5.9888 2.2323 C.ar 1 LIG1 -0.0617 41 H 0.4338 -0.9273 -2.6719 H 1 LIG1 0.0493 42 H 2.0580 -0.3656 -2.7027 H 1 LIG1 0.0493 43 H 4.6705 -6.6303 -2.3447 H 1 LIG1 0.0403 44 H 3.0185 -7.1888 -2.2995 H 1 LIG1 0.0403 45 H -2.2982 0.1902 -0.2044 H 1 LIG1 0.0358 46 H 3.0667 -8.8081 -5.3592 H 1 LIG1 0.2951 47 H 2.7257 -2.1107 -1.0327 H 1 LIG1 0.0307 48 H 1.0924 -2.6927 -0.9436 H 1 LIG1 0.0307 49 H 2.4719 -5.5381 -4.1894 H 1 LIG1 0.0599 50 H 3.6312 -4.2412 -1.6807 H 1 LIG1 0.0315 51 H 2.0831 -5.0334 -1.7076 H 1 LIG1 0.0315 52 H 3.3410 1.7740 -2.3291 H 1 LIG1 0.0625 53 H 3.9584 -0.6364 1.1916 H 1 LIG1 0.0625 54 H 2.7605 -2.6609 -3.5072 H 1 LIG1 0.0594 55 H 5.7513 1.5729 -2.8875 H 1 LIG1 0.0646 56 H 6.3689 -0.8337 0.6318 H 1 LIG1 0.0646 57 H 5.0635 -4.6191 -3.5424 H 1 LIG1 0.2098 58 H 0.5333 -2.7076 -3.8207 H 1 LIG1 0.2098 59 H 3.2493 3.3790 0.3953 H 1 LIG1 0.0624 60 H 1.2722 1.1855 3.5366 H 1 LIG1 0.0624 61 H -0.0353 3.7122 -0.0392 H 1 LIG1 0.0625 62 H -2.1304 3.0631 3.6959 H 1 LIG1 0.0625 63 H -2.9142 0.2463 -2.5286 H 1 LIG1 0.0236 64 H -1.9393 1.6396 -2.0914 H 1 LIG1 0.0236 65 H -1.2382 0.3389 -3.0356 H 1 LIG1 0.0236 66 H -2.7283 -1.9183 -1.1672 H 1 LIG1 0.0236 67 H -1.0759 -2.1454 -1.6793 H 1 LIG1 0.0236 68 H -1.4633 -2.0985 0.0373 H 1 LIG1 0.0236 69 H 2.4527 2.5521 5.2308 H 1 LIG1 0.0618 70 H 4.4340 4.7380 2.0923 H 1 LIG1 0.0618 71 H -2.2073 5.5067 4.0609 H 1 LIG1 0.0618 72 H -0.1157 6.1449 0.3501 H 1 LIG1 0.0618 73 H 4.0382 4.3329 4.5162 H 1 LIG1 0.0618 74 H -1.1976 7.0558 2.3967 H 1 LIG1 0.0618 @BOND 1 1 3 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 2 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 11 1 11 6 12 2 12 6 14 1 13 7 16 1 14 7 41 1 15 7 42 1 16 8 20 ar 17 8 21 ar 18 9 10 1 19 9 15 1 20 9 17 2 21 10 18 1 22 10 43 1 23 10 44 1 24 11 29 ar 25 11 30 ar 26 13 33 1 27 13 34 1 28 13 45 1 29 14 31 ar 30 14 32 ar 31 15 46 1 32 16 23 1 33 16 47 1 34 16 48 1 35 18 19 1 36 18 27 1 37 18 49 1 38 19 23 1 39 19 50 1 40 19 51 1 41 20 24 ar 42 20 52 1 43 21 25 ar 44 21 53 1 45 22 25 ar 46 22 26 1 47 22 24 ar 48 23 28 1 49 23 54 1 50 24 55 1 51 25 56 1 52 27 57 1 53 28 58 1 54 29 36 ar 55 29 59 1 56 30 35 ar 57 30 60 1 58 31 38 ar 59 31 61 1 60 32 37 ar 61 32 62 1 62 33 63 1 63 33 64 1 64 33 65 1 65 34 66 1 66 34 67 1 67 34 68 1 68 35 39 ar 69 35 69 1 70 36 39 ar 71 36 70 1 72 37 40 ar 73 37 71 1 74 38 40 ar 75 38 72 1 76 39 73 1 77 40 74 1 @MOLECULE ATORVASTATIN 74 77 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0499 1.1856 0.7372 C.ar 1 LIG1 0.0515 2 N 1.0193 0.0135 -0.9115 N.ar 1 LIG1 -0.3423 3 C -0.2165 0.3641 -0.3386 C.ar 1 LIG1 0.0332 4 C 2.0389 0.6488 -0.2039 C.ar 1 LIG1 0.0578 5 C 1.4619 1.3521 0.8116 C.ar 1 LIG1 0.0187 6 C -1.0069 1.7649 1.6075 C.2 1 LIG1 0.1955 7 C 1.2508 -0.8762 -2.0493 C.3 1 LIG1 0.0259 8 C 3.4467 0.4877 -0.5569 C.ar 1 LIG1 -0.0007 9 C 4.7310 -7.3920 -4.0215 C.2 1 LIG1 0.3072 10 C 4.0398 -6.6013 -2.9075 C.3 1 LIG1 0.0708 11 C 2.2025 2.1459 1.8105 C.ar 1 LIG1 -0.0152 12 O -1.8227 1.0307 2.1658 O.2 1 LIG1 -0.2866 13 C -1.5640 -0.0852 -0.8770 C.3 1 LIG1 -0.0055 14 C -1.0083 3.2432 1.7951 C.ar 1 LIG1 0.0223 15 O 5.6300 -6.6260 -4.7040 O.3 1 LIG1 -0.4806 16 C 1.7093 -2.2780 -1.6024 C.3 1 LIG1 -0.0087 17 O 4.5033 -8.5784 -4.2461 O.2 1 LIG1 -0.2509 18 C 3.1145 -5.4819 -3.4324 C.3 1 LIG1 0.0676 19 C 2.6278 -4.5559 -2.2973 C.3 1 LIG1 -0.0002 20 C 3.9767 1.0996 -1.7135 C.ar 1 LIG1 -0.0499 21 C 4.3045 -0.2569 0.2805 C.ar 1 LIG1 -0.0499 22 C 6.1846 0.1980 -1.2042 C.ar 1 LIG1 0.1234 23 C 1.9722 -3.2414 -2.7743 C.3 1 LIG1 0.0592 24 C 5.3390 0.9526 -2.0391 C.ar 1 LIG1 -0.0258 25 C 5.6671 -0.4055 -0.0427 C.ar 1 LIG1 -0.0258 26 F 7.4944 0.0558 -1.5163 F 1 LIG1 -0.2055 27 O 1.9891 -6.0711 -4.0551 O.3 1 LIG1 -0.3912 28 O 0.7426 -3.5264 -3.4147 O.3 1 LIG1 -0.3916 29 C 3.1291 3.1326 1.4059 C.ar 1 LIG1 -0.0539 30 C 1.9937 1.9417 3.1925 C.ar 1 LIG1 -0.0539 31 C -0.4302 4.1118 0.8386 C.ar 1 LIG1 -0.0509 32 C -1.6082 3.7969 2.9492 C.ar 1 LIG1 -0.0509 33 C -1.9513 0.6001 -2.1992 C.3 1 LIG1 -0.0573 34 C -1.7788 -1.6087 -0.9014 C.3 1 LIG1 -0.0573 35 C 2.6898 2.7066 4.1483 C.ar 1 LIG1 -0.0612 36 C 3.8286 3.8993 2.3576 C.ar 1 LIG1 -0.0612 37 C -1.6160 5.1906 3.1522 C.ar 1 LIG1 -0.0611 38 C -0.4379 5.5052 1.0432 C.ar 1 LIG1 -0.0611 39 C 3.6086 3.6871 3.7310 C.ar 1 LIG1 -0.0617 40 C -1.0290 6.0452 2.2005 C.ar 1 LIG1 -0.0617 41 H 0.3583 -0.9463 -2.6601 H 1 LIG1 0.0493 42 H 1.9972 -0.4295 -2.7044 H 1 LIG1 0.0493 43 H 4.8231 -6.1715 -2.2821 H 1 LIG1 0.0403 44 H 3.4818 -7.2876 -2.2689 H 1 LIG1 0.0403 45 H -2.3282 0.2592 -0.1839 H 1 LIG1 0.0358 46 H 6.0627 -7.1123 -5.3887 H 1 LIG1 0.2951 47 H 2.6271 -2.1773 -1.0239 H 1 LIG1 0.0307 48 H 0.9798 -2.7147 -0.9196 H 1 LIG1 0.0307 49 H 3.6453 -4.8820 -4.1732 H 1 LIG1 0.0599 50 H 3.4940 -4.2895 -1.6904 H 1 LIG1 0.0315 51 H 1.9554 -5.0966 -1.6290 H 1 LIG1 0.0315 52 H 3.3349 1.6856 -2.3553 H 1 LIG1 0.0625 53 H 3.9145 -0.7193 1.1757 H 1 LIG1 0.0625 54 H 2.6327 -2.7551 -3.4934 H 1 LIG1 0.0594 55 H 5.7358 1.4206 -2.9278 H 1 LIG1 0.0646 56 H 6.3156 -0.9807 0.6016 H 1 LIG1 0.0646 57 H 1.3558 -5.3859 -4.2195 H 1 LIG1 0.2098 58 H 0.3772 -2.7193 -3.7442 H 1 LIG1 0.2098 59 H 3.3020 3.3100 0.3545 H 1 LIG1 0.0624 60 H 1.2920 1.1911 3.5260 H 1 LIG1 0.0624 61 H 0.0247 3.7232 -0.0610 H 1 LIG1 0.0625 62 H -2.0603 3.1565 3.6931 H 1 LIG1 0.0625 63 H -2.9580 0.3136 -2.5044 H 1 LIG1 0.0236 64 H -1.9446 1.6845 -2.0843 H 1 LIG1 0.0236 65 H -1.2836 0.3590 -3.0229 H 1 LIG1 0.0236 66 H -2.8191 -1.8445 -1.1271 H 1 LIG1 0.0236 67 H -1.1767 -2.1181 -1.6488 H 1 LIG1 0.0236 68 H -1.5507 -2.0484 0.0700 H 1 LIG1 0.0236 69 H 2.5182 2.5403 5.2015 H 1 LIG1 0.0618 70 H 4.5323 4.6515 2.0329 H 1 LIG1 0.0618 71 H -2.0720 5.6039 4.0398 H 1 LIG1 0.0618 72 H 0.0096 6.1601 0.3101 H 1 LIG1 0.0618 73 H 4.1432 4.2750 4.4625 H 1 LIG1 0.0618 74 H -1.0344 7.1139 2.3568 H 1 LIG1 0.0618 @BOND 1 1 3 ar 2 1 5 ar 3 1 6 1 4 2 3 ar 5 2 7 1 6 2 4 ar 7 3 13 1 8 4 5 ar 9 4 8 1 10 5 11 1 11 6 12 2 12 6 14 1 13 7 16 1 14 7 41 1 15 7 42 1 16 8 20 ar 17 8 21 ar 18 9 10 1 19 9 15 1 20 9 17 2 21 10 18 1 22 10 43 1 23 10 44 1 24 11 29 ar 25 11 30 ar 26 13 33 1 27 13 34 1 28 13 45 1 29 14 31 ar 30 14 32 ar 31 15 46 1 32 16 23 1 33 16 47 1 34 16 48 1 35 18 19 1 36 18 27 1 37 18 49 1 38 19 23 1 39 19 50 1 40 19 51 1 41 20 24 ar 42 20 52 1 43 21 25 ar 44 21 53 1 45 22 25 ar 46 22 26 1 47 22 24 ar 48 23 28 1 49 23 54 1 50 24 55 1 51 25 56 1 52 27 57 1 53 28 58 1 54 29 36 ar 55 29 59 1 56 30 35 ar 57 30 60 1 58 31 38 ar 59 31 61 1 60 32 37 ar 61 32 62 1 62 33 63 1 63 33 64 1 64 33 65 1 65 34 66 1 66 34 67 1 67 34 68 1 68 35 39 ar 69 35 69 1 70 36 39 ar 71 36 70 1 72 37 40 ar 73 37 71 1 74 38 40 ar 75 38 72 1 76 39 73 1 77 40 74 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4772 1.3796 -0.4368 S.3 1 LIG1 -0.0542 2 O -8.4288 1.8132 2.5015 O.3 1 LIG1 -0.4820 3 O -5.9041 1.3378 1.3509 O.3 1 LIG1 -0.4880 4 O -13.8443 2.1309 3.7879 O.3 1 LIG1 -0.5062 5 O 1.8974 -2.0469 0.5588 O.2 1 LIG1 -0.2741 6 O 2.9380 2.0546 -1.0045 O.2 1 LIG1 -0.2625 7 N 2.6212 -0.0514 -0.2446 N.am 1 LIG1 -0.2463 8 C -7.8154 2.8055 1.6795 C.3 1 LIG1 0.1418 9 C -8.2102 4.1984 2.2048 C.3 1 LIG1 -0.0058 10 C -9.7274 4.3958 2.2101 C.3 1 LIG1 -0.0201 11 C -10.4715 3.1529 2.6785 C.ar 1 LIG1 0.0011 12 C -9.7723 1.9250 2.8000 C.ar 1 LIG1 0.1282 13 C -6.2958 2.6103 1.8526 C.3 1 LIG1 0.1288 14 C -8.2244 2.5998 0.2032 C.3 1 LIG1 -0.0217 15 C -11.8506 3.2201 2.9939 C.ar 1 LIG1 -0.0021 16 C -10.4446 0.7736 3.2724 C.ar 1 LIG1 -0.0021 17 C -11.8154 0.8450 3.6253 C.ar 1 LIG1 -0.0024 18 C -12.5154 2.0656 3.4711 C.ar 1 LIG1 0.1234 19 C -12.6092 4.5343 2.8338 C.3 1 LIG1 -0.0359 20 C -9.6843 -0.5420 3.3988 C.3 1 LIG1 -0.0359 21 C -12.5349 -0.3902 4.1597 C.3 1 LIG1 -0.0359 22 C -4.5739 0.9853 1.4250 C.ar 1 LIG1 0.1207 23 C -1.8786 0.0984 1.4957 C.ar 1 LIG1 -0.0456 24 C -4.2210 -0.2843 0.9242 C.ar 1 LIG1 -0.0197 25 C -3.5573 1.8120 1.9663 C.ar 1 LIG1 -0.0197 26 C -0.4378 -0.3801 1.5289 C.3 1 LIG1 -0.0069 27 C 0.2481 -0.3135 0.1500 C.3 1 LIG1 0.0945 28 C -2.8852 -0.7279 0.9580 C.ar 1 LIG1 -0.0551 29 C -2.2207 1.3690 2.0009 C.ar 1 LIG1 -0.0551 30 C 1.6712 -0.8996 0.1800 C.2 1 LIG1 0.2336 31 C 2.1982 1.1612 -0.6001 C.2 1 LIG1 0.2789 32 H -7.8483 4.2981 3.2292 H 1 LIG1 0.0308 33 H -7.7286 4.9913 1.6314 H 1 LIG1 0.0308 34 H -9.9758 5.2470 2.8444 H 1 LIG1 0.0316 35 H -10.0697 4.6409 1.2043 H 1 LIG1 0.0316 36 H -5.7637 3.3953 1.3124 H 1 LIG1 0.0737 37 H -6.0312 2.6916 2.9084 H 1 LIG1 0.0737 38 H -7.7380 3.3301 -0.4438 H 1 LIG1 0.0269 39 H -7.9459 1.6076 -0.1519 H 1 LIG1 0.0269 40 H -9.2997 2.6941 0.0549 H 1 LIG1 0.0269 41 H -13.6903 4.4004 2.8233 H 1 LIG1 0.0279 42 H -12.3636 5.2096 3.6534 H 1 LIG1 0.0279 43 H -12.3492 5.0236 1.8954 H 1 LIG1 0.0279 44 H -10.2812 -1.3750 3.0277 H 1 LIG1 0.0279 45 H -8.7563 -0.5468 2.8277 H 1 LIG1 0.0279 46 H -9.4361 -0.7326 4.4430 H 1 LIG1 0.0279 47 H -13.4336 -0.1435 4.7236 H 1 LIG1 0.0279 48 H -12.8210 -1.0425 3.3345 H 1 LIG1 0.0279 49 H -11.8959 -0.9553 4.8380 H 1 LIG1 0.0279 50 H -14.1943 1.3045 4.0821 H 1 LIG1 0.2922 51 H 0.1244 0.2045 2.2588 H 1 LIG1 0.0329 52 H -0.4353 -1.4065 1.8990 H 1 LIG1 0.0329 53 H -4.9846 -0.9256 0.5089 H 1 LIG1 0.0654 54 H -3.7761 2.7920 2.3617 H 1 LIG1 0.0654 55 H -0.3302 -0.8678 -0.5901 H 1 LIG1 0.0515 56 H -2.6355 -1.7040 0.5683 H 1 LIG1 0.0621 57 H -1.4576 2.0121 2.4144 H 1 LIG1 0.0621 58 H 3.5953 -0.3121 -0.2831 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.3357 1.6216 -0.1852 S.3 1 LIG1 -0.0542 2 O -8.6415 3.0682 4.2259 O.3 1 LIG1 -0.4820 3 O -6.3463 2.4330 2.4808 O.3 1 LIG1 -0.4880 4 O -11.2248 -0.3395 0.6467 O.3 1 LIG1 -0.5062 5 O -0.0032 -2.1230 -0.9698 O.2 1 LIG1 -0.2741 6 O 2.1899 1.8165 -0.8307 O.2 1 LIG1 -0.2625 7 N 1.2690 -0.2434 -0.9776 N.am 1 LIG1 -0.2463 8 C -7.7080 4.0426 3.7645 C.3 1 LIG1 0.1418 9 C -8.2744 4.7923 2.5428 C.3 1 LIG1 -0.0058 10 C -8.6955 3.8509 1.4135 C.3 1 LIG1 -0.0201 11 C -9.3304 2.5644 1.9257 C.ar 1 LIG1 0.0011 12 C -9.2668 2.2476 3.3077 C.ar 1 LIG1 0.1282 13 C -6.3229 3.3859 3.5346 C.3 1 LIG1 0.1288 14 C -7.5828 5.0305 4.9380 C.3 1 LIG1 -0.0217 15 C -9.9751 1.6828 1.0237 C.ar 1 LIG1 -0.0021 16 C -9.8819 1.0681 3.7894 C.ar 1 LIG1 -0.0021 17 C -10.5620 0.2035 2.8960 C.ar 1 LIG1 -0.0024 18 C -10.5926 0.5080 1.5143 C.ar 1 LIG1 0.1234 19 C -10.0106 2.0073 -0.4669 C.3 1 LIG1 -0.0359 20 C -9.8061 0.7333 5.2751 C.3 1 LIG1 -0.0359 21 C -11.2482 -1.0551 3.4194 C.3 1 LIG1 -0.0359 22 C -5.1873 1.7552 2.1745 C.ar 1 LIG1 0.1207 23 C -2.8965 0.2679 1.4070 C.ar 1 LIG1 -0.0456 24 C -5.2628 0.8042 1.1370 C.ar 1 LIG1 -0.0197 25 C -3.9467 1.9561 2.8296 C.ar 1 LIG1 -0.0197 26 C -1.6729 -0.5293 0.9907 C.3 1 LIG1 -0.0069 27 C -1.0527 -0.0302 -0.3293 C.3 1 LIG1 0.0945 28 C -4.1283 0.0639 0.7538 C.ar 1 LIG1 -0.0551 29 C -2.8113 1.2156 2.4471 C.ar 1 LIG1 -0.0551 30 C 0.1208 -0.9134 -0.7903 C.2 1 LIG1 0.2336 31 C 1.2268 1.0626 -0.7164 C.2 1 LIG1 0.2789 32 H -9.1624 5.3401 2.8619 H 1 LIG1 0.0308 33 H -7.5727 5.5410 2.1737 H 1 LIG1 0.0308 34 H -9.3882 4.3740 0.7537 H 1 LIG1 0.0316 35 H -7.8272 3.5912 0.8080 H 1 LIG1 0.0316 36 H -5.5938 4.1627 3.2982 H 1 LIG1 0.0737 37 H -5.9994 2.8978 4.4555 H 1 LIG1 0.0737 38 H -6.8907 5.8401 4.7040 H 1 LIG1 0.0269 39 H -8.5455 5.4796 5.1845 H 1 LIG1 0.0269 40 H -7.2181 4.5333 5.8376 H 1 LIG1 0.0269 41 H -10.3072 1.1580 -1.0811 H 1 LIG1 0.0279 42 H -10.7150 2.8173 -0.6567 H 1 LIG1 0.0279 43 H -9.0271 2.3166 -0.8202 H 1 LIG1 0.0279 44 H -9.5912 -0.3245 5.4264 H 1 LIG1 0.0279 45 H -9.0206 1.2851 5.7904 H 1 LIG1 0.0279 46 H -10.7539 0.9664 5.7606 H 1 LIG1 0.0279 47 H -12.0192 -1.4260 2.7454 H 1 LIG1 0.0279 48 H -10.5144 -1.8483 3.5641 H 1 LIG1 0.0279 49 H -11.7426 -0.8670 4.3723 H 1 LIG1 0.0279 50 H -11.5885 -1.0995 1.0733 H 1 LIG1 0.2922 51 H -0.9307 -0.5032 1.7902 H 1 LIG1 0.0329 52 H -1.9726 -1.5738 0.8922 H 1 LIG1 0.0329 53 H -6.2029 0.6412 0.6302 H 1 LIG1 0.0654 54 H -3.8394 2.6734 3.6288 H 1 LIG1 0.0654 55 H -1.8012 -0.0216 -1.1223 H 1 LIG1 0.0515 56 H -4.2063 -0.6601 -0.0441 H 1 LIG1 0.0621 57 H -1.8721 1.3818 2.9543 H 1 LIG1 0.0621 58 H 2.1132 -0.7013 -1.2872 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3129 0.7337 -1.0423 S.3 1 LIG1 -0.0542 2 O -8.3210 1.7713 2.5596 O.3 1 LIG1 -0.4820 3 O -5.7162 1.5912 1.5080 O.3 1 LIG1 -0.4880 4 O -13.8181 2.0481 3.4481 O.3 1 LIG1 -0.5062 5 O 2.5774 -0.5384 1.7865 O.2 1 LIG1 -0.2741 6 O 2.3042 0.2116 -2.6533 O.2 1 LIG1 -0.2625 7 N 2.6426 -0.2228 -0.4602 N.am 1 LIG1 -0.2463 8 C -7.5618 2.9545 2.3142 C.3 1 LIG1 0.1418 9 C -7.9297 4.0091 3.3747 C.3 1 LIG1 -0.0058 10 C -9.4236 4.3389 3.3552 C.3 1 LIG1 -0.0201 11 C -10.2876 3.1002 3.1638 C.ar 1 LIG1 0.0011 12 C -9.6805 1.8784 2.7764 C.ar 1 LIG1 0.1282 13 C -6.0853 2.5483 2.4939 C.3 1 LIG1 0.1288 14 C -7.8146 3.4594 0.8754 C.3 1 LIG1 -0.0217 15 C -11.6870 3.1637 3.3731 C.ar 1 LIG1 -0.0021 16 C -10.4685 0.7124 2.6346 C.ar 1 LIG1 -0.0021 17 C -11.8634 0.7624 2.8798 C.ar 1 LIG1 -0.0024 18 C -12.4683 1.9919 3.2347 C.ar 1 LIG1 0.1234 19 C -12.3437 4.4855 3.7602 C.3 1 LIG1 -0.0359 20 C -9.8063 -0.5961 2.2170 C.3 1 LIG1 -0.0359 21 C -12.7101 -0.5009 2.7525 C.3 1 LIG1 -0.0359 22 C -4.4259 1.1070 1.5154 C.ar 1 LIG1 0.1207 23 C -1.8130 0.0065 1.3826 C.ar 1 LIG1 -0.0456 24 C -4.0953 0.1558 0.5289 C.ar 1 LIG1 -0.0197 25 C -3.4289 1.5040 2.4418 C.ar 1 LIG1 -0.0197 26 C -0.4136 -0.5789 1.3128 C.3 1 LIG1 -0.0069 27 C 0.6148 0.3962 0.7065 C.3 1 LIG1 0.0945 28 C -2.8007 -0.3932 0.4602 C.ar 1 LIG1 -0.0551 29 C -2.1334 0.9557 2.3737 C.ar 1 LIG1 -0.0551 30 C 2.0450 -0.1722 0.7409 C.2 1 LIG1 0.2336 31 C 1.9093 0.1981 -1.4902 C.2 1 LIG1 0.2789 32 H -7.6793 3.6123 4.3598 H 1 LIG1 0.0308 33 H -7.3408 4.9189 3.2525 H 1 LIG1 0.0308 34 H -9.6905 4.8468 4.2823 H 1 LIG1 0.0316 35 H -9.6361 5.0335 2.5421 H 1 LIG1 0.0316 36 H -5.4506 3.4312 2.4013 H 1 LIG1 0.0737 37 H -5.9361 2.1314 3.4915 H 1 LIG1 0.0737 38 H -7.2164 4.3450 0.6598 H 1 LIG1 0.0269 39 H -7.5574 2.7001 0.1367 H 1 LIG1 0.0269 40 H -8.8591 3.7190 0.7056 H 1 LIG1 0.0269 41 H -13.4229 4.4817 3.6111 H 1 LIG1 0.0279 42 H -12.1519 4.7044 4.8106 H 1 LIG1 0.0279 43 H -11.9519 5.3068 3.1606 H 1 LIG1 0.0279 44 H -10.4063 -1.1162 1.4703 H 1 LIG1 0.0279 45 H -8.8222 -0.4456 1.7739 H 1 LIG1 0.0279 46 H -9.6883 -1.2492 3.0817 H 1 LIG1 0.0279 47 H -13.6501 -0.4352 3.2989 H 1 LIG1 0.0279 48 H -12.9402 -0.6927 1.7043 H 1 LIG1 0.0279 49 H -12.1857 -1.3684 3.1529 H 1 LIG1 0.0279 50 H -14.2471 1.2171 3.3162 H 1 LIG1 0.2922 51 H -0.1161 -0.8547 2.3257 H 1 LIG1 0.0329 52 H -0.4347 -1.5085 0.7417 H 1 LIG1 0.0329 53 H -4.8443 -0.1564 -0.1840 H 1 LIG1 0.0654 54 H -3.6320 2.2286 3.2154 H 1 LIG1 0.0654 55 H 0.6130 1.3399 1.2531 H 1 LIG1 0.0515 56 H -2.5689 -1.1190 -0.3055 H 1 LIG1 0.0621 57 H -1.3835 1.2682 3.0858 H 1 LIG1 0.0621 58 H 3.5840 -0.5668 -0.5773 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2493 0.6679 0.9465 S.3 1 LIG1 -0.0542 2 O -8.3044 2.1330 4.6314 O.3 1 LIG1 -0.4820 3 O -5.9349 1.7769 2.9062 O.3 1 LIG1 -0.4880 4 O -10.9078 1.3239 -0.2333 O.3 1 LIG1 -0.5062 5 O -1.7436 0.0665 -2.2871 O.2 1 LIG1 -0.2741 6 O 0.3076 3.1864 0.2474 O.2 1 LIG1 -0.2625 7 N -0.7624 1.7784 -1.1617 N.am 1 LIG1 -0.2463 8 C -7.1410 2.9539 4.7099 C.3 1 LIG1 0.1418 9 C -7.3582 4.2680 3.9345 C.3 1 LIG1 -0.0058 10 C -7.7743 4.0360 2.4812 C.3 1 LIG1 -0.0201 11 C -8.7138 2.8478 2.3203 C.ar 1 LIG1 0.0011 12 C -8.9294 1.9657 3.4111 C.ar 1 LIG1 0.1282 13 C -5.8899 2.1475 4.2772 C.3 1 LIG1 0.1288 14 C -7.0090 3.2787 6.2085 C.3 1 LIG1 -0.0217 15 C -9.3683 2.6225 1.0844 C.ar 1 LIG1 -0.0021 16 C -9.8277 0.8814 3.2738 C.ar 1 LIG1 -0.0021 17 C -10.4808 0.6498 2.0377 C.ar 1 LIG1 -0.0024 18 C -10.2551 1.5280 0.9511 C.ar 1 LIG1 0.1234 19 C -9.1214 3.5619 -0.0926 C.3 1 LIG1 -0.0359 20 C -10.0788 -0.0427 4.4604 C.3 1 LIG1 -0.0359 21 C -11.4275 -0.5371 1.8814 C.3 1 LIG1 -0.0359 22 C -4.8935 1.0429 2.3838 C.ar 1 LIG1 0.1207 23 C -2.8330 -0.4609 1.1370 C.ar 1 LIG1 -0.0456 24 C -4.9893 0.6817 1.0250 C.ar 1 LIG1 -0.0197 25 C -3.7530 0.6368 3.1202 C.ar 1 LIG1 -0.0197 26 C -1.7293 -1.2700 0.4676 C.3 1 LIG1 -0.0069 27 C -0.6109 -0.4328 -0.1976 C.3 1 LIG1 0.0945 28 C -3.9713 -0.0666 0.4045 C.ar 1 LIG1 -0.0551 29 C -2.7343 -0.1119 2.4996 C.ar 1 LIG1 -0.0551 30 C -1.1019 0.4902 -1.3281 C.2 1 LIG1 0.2336 31 C -0.0732 2.0584 -0.0552 C.2 1 LIG1 0.2789 32 H -8.1623 4.8212 4.4219 H 1 LIG1 0.0308 33 H -6.4773 4.9091 3.9815 H 1 LIG1 0.0308 34 H -8.2450 4.9413 2.0971 H 1 LIG1 0.0316 35 H -6.8896 3.8628 1.8685 H 1 LIG1 0.0316 36 H -4.9973 2.7494 4.4559 H 1 LIG1 0.0737 37 H -5.8113 1.2489 4.8915 H 1 LIG1 0.0737 38 H -6.1462 3.9168 6.4024 H 1 LIG1 0.0269 39 H -7.8932 3.7956 6.5830 H 1 LIG1 0.0269 40 H -6.8892 2.3715 6.8018 H 1 LIG1 0.0269 41 H -9.4766 3.1598 -1.0406 H 1 LIG1 0.0279 42 H -9.6265 4.5130 0.0756 H 1 LIG1 0.0279 43 H -8.0562 3.7553 -0.2179 H 1 LIG1 0.0279 44 H -11.1395 -0.2740 4.5576 H 1 LIG1 0.0279 45 H -9.5320 -0.9767 4.3295 H 1 LIG1 0.0279 46 H -9.7693 0.3962 5.4083 H 1 LIG1 0.0279 47 H -11.5819 -0.8200 0.8410 H 1 LIG1 0.0279 48 H -11.0347 -1.4220 2.3820 H 1 LIG1 0.0279 49 H -12.3990 -0.3000 2.3155 H 1 LIG1 0.0279 50 H -11.4890 0.5799 -0.2104 H 1 LIG1 0.2922 51 H -1.2857 -1.9321 1.2122 H 1 LIG1 0.0329 52 H -2.1822 -1.9298 -0.2739 H 1 LIG1 0.0329 53 H -5.8551 0.9821 0.4529 H 1 LIG1 0.0654 54 H -3.6352 0.8873 4.1633 H 1 LIG1 0.0654 55 H 0.1304 -1.1083 -0.6255 H 1 LIG1 0.0515 56 H -4.0656 -0.3328 -0.6382 H 1 LIG1 0.0621 57 H -1.8709 -0.4134 3.0745 H 1 LIG1 0.0621 58 H -1.0191 2.4912 -1.8281 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE CERIVASTATIN 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.3472 1.2690 6.2196 F 1 LIG1 -0.2055 2 O 0.9816 0.3841 -0.4497 O.3 1 LIG1 -0.3783 3 O -5.8589 0.7808 4.4061 O.3 1 LIG1 -0.3877 4 O -7.6406 -0.4413 6.4622 O.3 1 LIG1 -0.3912 5 O -6.9000 -3.2040 8.8983 O.3 1 LIG1 -0.4806 6 O -9.1431 -2.9241 8.4708 O.2 1 LIG1 -0.2509 7 N -3.0364 -1.1645 -1.1630 N.ar 1 LIG1 -0.2550 8 C -1.6968 -1.1163 -1.0244 C.ar 1 LIG1 0.0501 9 C -3.8326 -0.8550 -0.1211 C.ar 1 LIG1 0.0519 10 C -1.0709 -0.7497 0.1950 C.ar 1 LIG1 0.0079 11 C -3.3115 -0.4731 1.1442 C.ar 1 LIG1 0.0044 12 C -1.8982 -0.4146 1.3021 C.ar 1 LIG1 -0.0019 13 C -5.3283 -0.9626 -0.4501 C.3 1 LIG1 -0.0037 14 C -0.9234 -1.4757 -2.2975 C.3 1 LIG1 -0.0039 15 C 0.4522 -0.6952 0.3028 C.3 1 LIG1 0.0746 16 C -1.3084 0.0215 2.5834 C.ar 1 LIG1 -0.0167 17 C -4.2026 -0.1017 2.2580 C.2 1 LIG1 -0.0538 18 C -5.1597 -0.4319 4.6145 C.3 1 LIG1 0.0760 19 C -6.1028 -1.9478 0.4437 C.3 1 LIG1 -0.0572 20 C -6.0142 0.4060 -0.5911 C.3 1 LIG1 -0.0572 21 C -1.1778 -2.9302 -2.7255 C.3 1 LIG1 -0.0572 22 C -1.2058 -0.4786 -3.4332 C.3 1 LIG1 -0.0572 23 C -6.1573 -1.5718 4.9122 C.3 1 LIG1 0.0034 24 C -4.2802 -0.7756 3.4212 C.2 1 LIG1 -0.0552 25 C -6.7728 -1.5517 6.3289 C.3 1 LIG1 0.0679 26 C -1.1844 1.3958 2.8818 C.ar 1 LIG1 -0.0513 27 C -0.8603 -0.9252 3.5310 C.ar 1 LIG1 -0.0513 28 C -7.5662 -2.8442 6.6216 C.3 1 LIG1 0.0708 29 C -0.6277 1.8176 4.1048 C.ar 1 LIG1 -0.0259 30 C -0.3035 -0.5074 4.7553 C.ar 1 LIG1 -0.0259 31 C -0.1874 0.8653 5.0430 C.ar 1 LIG1 0.1234 32 C 2.3966 0.4372 -0.4078 C.3 1 LIG1 0.0369 33 C -7.9766 -2.9861 8.0897 C.2 1 LIG1 0.3072 34 H -5.3880 -1.4042 -1.4471 H 1 LIG1 0.0359 35 H 0.1454 -1.4066 -2.1140 H 1 LIG1 0.0359 36 H 0.8634 -1.6430 -0.0470 H 1 LIG1 0.0610 37 H 0.7905 -0.6051 1.3334 H 1 LIG1 0.0610 38 H -4.8020 0.7823 2.1115 H 1 LIG1 0.0622 39 H -4.4968 -0.2966 5.4698 H 1 LIG1 0.0638 40 H -6.9412 -1.5953 4.1534 H 1 LIG1 0.0318 41 H -5.6216 -2.5163 4.8069 H 1 LIG1 0.0318 42 H -7.1105 -2.1043 0.0584 H 1 LIG1 0.0236 43 H -5.6097 -2.9198 0.4720 H 1 LIG1 0.0236 44 H -6.2096 -1.5952 1.4674 H 1 LIG1 0.0236 45 H -7.0397 0.2904 -0.9427 H 1 LIG1 0.0236 46 H -6.0570 0.9504 0.3497 H 1 LIG1 0.0236 47 H -5.4894 1.0313 -1.3140 H 1 LIG1 0.0236 48 H -0.5830 -3.1909 -3.6012 H 1 LIG1 0.0236 49 H -0.9115 -3.6239 -1.9275 H 1 LIG1 0.0236 50 H -2.2256 -3.0977 -2.9769 H 1 LIG1 0.0236 51 H -0.6105 -0.7115 -4.3163 H 1 LIG1 0.0236 52 H -2.2551 -0.4925 -3.7294 H 1 LIG1 0.0236 53 H -0.9586 0.5386 -3.1279 H 1 LIG1 0.0236 54 H -3.6656 -1.6552 3.5466 H 1 LIG1 0.0598 55 H -5.9700 -1.4440 7.0599 H 1 LIG1 0.0599 56 H -1.5211 2.1323 2.1668 H 1 LIG1 0.0624 57 H -0.9474 -1.9806 3.3174 H 1 LIG1 0.0624 58 H -8.4541 -2.8988 5.9902 H 1 LIG1 0.0403 59 H -6.9603 -3.7154 6.3696 H 1 LIG1 0.0403 60 H -0.5388 2.8715 4.3232 H 1 LIG1 0.0646 61 H 0.0342 -1.2398 5.4736 H 1 LIG1 0.0646 62 H -5.2335 1.4892 4.3916 H 1 LIG1 0.2102 63 H -8.2693 -0.4617 5.7570 H 1 LIG1 0.2098 64 H 2.7488 1.2803 -1.0020 H 1 LIG1 0.0524 65 H 2.7568 0.5711 0.6130 H 1 LIG1 0.0524 66 H 2.8373 -0.4717 -0.8192 H 1 LIG1 0.0524 67 H -7.1493 -3.2957 9.8049 H 1 LIG1 0.2951 @BOND 1 1 31 1 2 2 15 1 3 2 32 1 4 3 62 1 5 3 18 1 6 4 63 1 7 4 25 1 8 5 33 1 9 5 67 1 10 6 33 2 11 7 8 ar 12 7 9 ar 13 8 10 ar 14 8 14 1 15 9 11 ar 16 9 13 1 17 10 12 ar 18 10 15 1 19 11 12 ar 20 11 17 1 21 12 16 1 22 13 19 1 23 13 20 1 24 13 34 1 25 14 21 1 26 14 22 1 27 14 35 1 28 15 36 1 29 15 37 1 30 16 26 ar 31 16 27 ar 32 17 24 2 33 17 38 1 34 18 23 1 35 18 24 1 36 18 39 1 37 19 42 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 48 1 44 21 49 1 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 23 25 1 50 23 40 1 51 23 41 1 52 24 54 1 53 25 28 1 54 25 55 1 55 26 29 ar 56 26 56 1 57 27 30 ar 58 27 57 1 59 28 33 1 60 28 58 1 61 28 59 1 62 29 31 ar 63 29 60 1 64 30 31 ar 65 30 61 1 66 32 64 1 67 32 65 1 68 32 66 1 @MOLECULE CERIVASTATIN 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.9483 -0.8198 6.7038 F 1 LIG1 -0.2055 2 O 0.9591 -1.4513 0.1944 O.3 1 LIG1 -0.3783 3 O -7.0235 0.3565 3.8611 O.3 1 LIG1 -0.3877 4 O -6.5417 -2.4979 6.2399 O.3 1 LIG1 -0.3912 5 O -7.3781 -0.1781 9.1000 O.3 1 LIG1 -0.4806 6 O -6.3457 -2.1325 9.7383 O.2 1 LIG1 -0.2509 7 N -3.0094 -0.8722 -1.5204 N.ar 1 LIG1 -0.2550 8 C -1.7299 -0.6415 -1.1655 C.ar 1 LIG1 0.0501 9 C -3.9474 -1.0626 -0.5722 C.ar 1 LIG1 0.0519 10 C -1.3140 -0.5871 0.1900 C.ar 1 LIG1 0.0079 11 C -3.6409 -1.0298 0.8145 C.ar 1 LIG1 0.0044 12 C -2.2916 -0.7911 1.2023 C.ar 1 LIG1 -0.0019 13 C -5.3484 -1.3102 -1.1480 C.3 1 LIG1 -0.0037 14 C -0.7754 -0.4618 -2.3506 C.3 1 LIG1 -0.0039 15 C 0.1511 -0.3400 0.5458 C.3 1 LIG1 0.0746 16 C -1.9172 -0.7947 2.6315 C.ar 1 LIG1 -0.0167 17 C -4.6733 -1.2746 1.8385 C.2 1 LIG1 -0.0538 18 C -6.0350 -0.6518 3.8794 C.3 1 LIG1 0.0760 19 C -5.7989 -2.7750 -1.0258 C.3 1 LIG1 -0.0572 20 C -6.4107 -0.2993 -0.6804 C.3 1 LIG1 -0.0572 21 C -0.6858 -1.7368 -3.2049 C.3 1 LIG1 -0.0572 22 C -1.1371 0.7747 -3.1896 C.3 1 LIG1 -0.0572 23 C -5.3369 -0.6631 5.2539 C.3 1 LIG1 0.0034 24 C -5.0295 -0.3854 2.7810 C.2 1 LIG1 -0.0552 25 C -6.2288 -1.1285 6.4219 C.3 1 LIG1 0.0679 26 C -1.7782 0.4167 3.3448 C.ar 1 LIG1 -0.0513 27 C -1.7111 -2.0137 3.3135 C.ar 1 LIG1 -0.0513 28 C -5.5246 -0.9432 7.7832 C.3 1 LIG1 0.0708 29 C -1.4517 0.4103 4.7148 C.ar 1 LIG1 -0.0259 30 C -1.3833 -2.0242 4.6832 C.ar 1 LIG1 -0.0259 31 C -1.2562 -0.8113 5.3855 C.ar 1 LIG1 0.1234 32 C 2.3323 -1.2371 0.4688 C.3 1 LIG1 0.0369 33 C -6.4508 -1.1711 8.9804 C.2 1 LIG1 0.3072 34 H -5.2695 -1.1354 -2.2231 H 1 LIG1 0.0359 35 H 0.2344 -0.2856 -1.9900 H 1 LIG1 0.0359 36 H 0.2891 -0.1262 1.6041 H 1 LIG1 0.0610 37 H 0.4912 0.5585 0.0291 H 1 LIG1 0.0610 38 H -5.1353 -2.2492 1.8400 H 1 LIG1 0.0622 39 H -6.5155 -1.6136 3.6953 H 1 LIG1 0.0638 40 H -4.4563 -1.3060 5.2067 H 1 LIG1 0.0318 41 H -4.9578 0.3388 5.4621 H 1 LIG1 0.0318 42 H -6.7425 -2.9346 -1.5480 H 1 LIG1 0.0236 43 H -5.0626 -3.4460 -1.4691 H 1 LIG1 0.0236 44 H -5.9473 -3.0814 0.0073 H 1 LIG1 0.0236 45 H -7.3358 -0.4271 -1.2429 H 1 LIG1 0.0236 46 H -6.6644 -0.4092 0.3718 H 1 LIG1 0.0236 47 H -6.0712 0.7246 -0.8393 H 1 LIG1 0.0236 48 H 0.0354 -1.6171 -4.0137 H 1 LIG1 0.0236 49 H -0.3664 -2.5873 -2.6018 H 1 LIG1 0.0236 50 H -1.6469 -1.9886 -3.6544 H 1 LIG1 0.0236 51 H -0.4211 0.9228 -3.9983 H 1 LIG1 0.0236 52 H -2.1265 0.6805 -3.6383 H 1 LIG1 0.0236 53 H -1.1335 1.6765 -2.5767 H 1 LIG1 0.0236 54 H -4.5703 0.5927 2.7881 H 1 LIG1 0.0598 55 H -7.1595 -0.5595 6.4111 H 1 LIG1 0.0599 56 H -1.9338 1.3582 2.8384 H 1 LIG1 0.0624 57 H -1.8139 -2.9490 2.7827 H 1 LIG1 0.0624 58 H -4.6615 -1.6059 7.8611 H 1 LIG1 0.0403 59 H -5.1353 0.0727 7.8611 H 1 LIG1 0.0403 60 H -1.3546 1.3424 5.2517 H 1 LIG1 0.0646 61 H -1.2331 -2.9629 5.1957 H 1 LIG1 0.0646 62 H -7.5105 0.2850 3.0543 H 1 LIG1 0.2102 63 H -5.7406 -2.9985 6.2688 H 1 LIG1 0.2098 64 H 2.9051 -2.1179 0.1788 H 1 LIG1 0.0524 65 H 2.7180 -0.3851 -0.0925 H 1 LIG1 0.0524 66 H 2.5000 -1.0619 1.5323 H 1 LIG1 0.0524 67 H -7.9507 -0.3129 9.8392 H 1 LIG1 0.2951 @BOND 1 1 31 1 2 2 15 1 3 2 32 1 4 3 62 1 5 3 18 1 6 4 63 1 7 4 25 1 8 5 33 1 9 5 67 1 10 6 33 2 11 7 8 ar 12 7 9 ar 13 8 10 ar 14 8 14 1 15 9 11 ar 16 9 13 1 17 10 12 ar 18 10 15 1 19 11 12 ar 20 11 17 1 21 12 16 1 22 13 19 1 23 13 20 1 24 13 34 1 25 14 21 1 26 14 22 1 27 14 35 1 28 15 36 1 29 15 37 1 30 16 26 ar 31 16 27 ar 32 17 24 2 33 17 38 1 34 18 23 1 35 18 24 1 36 18 39 1 37 19 42 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 48 1 44 21 49 1 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 23 25 1 50 23 40 1 51 23 41 1 52 24 54 1 53 25 28 1 54 25 55 1 55 26 29 ar 56 26 56 1 57 27 30 ar 58 27 57 1 59 28 33 1 60 28 58 1 61 28 59 1 62 29 31 ar 63 29 60 1 64 30 31 ar 65 30 61 1 66 32 64 1 67 32 65 1 68 32 66 1 @MOLECULE CERIVASTATIN 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.5491 1.0830 6.1843 F 1 LIG1 -0.2055 2 O 0.9415 0.4684 -0.5327 O.3 1 LIG1 -0.3783 3 O -5.7325 0.5682 4.5846 O.3 1 LIG1 -0.3877 4 O -5.7771 -1.7574 7.4264 O.3 1 LIG1 -0.3912 5 O -9.5255 -1.5508 7.5128 O.3 1 LIG1 -0.4806 6 O -8.6914 -3.3378 8.6968 O.2 1 LIG1 -0.2509 7 N -3.0813 -1.1060 -1.1574 N.ar 1 LIG1 -0.2550 8 C -1.7382 -1.0450 -1.0671 C.ar 1 LIG1 0.0501 9 C -3.8413 -0.8491 -0.0749 C.ar 1 LIG1 0.0519 10 C -1.0711 -0.7185 0.1417 C.ar 1 LIG1 0.0079 11 C -3.2774 -0.5101 1.1843 C.ar 1 LIG1 0.0044 12 C -1.8599 -0.4386 1.2915 C.ar 1 LIG1 -0.0019 13 C -5.3468 -0.9641 -0.3524 C.3 1 LIG1 -0.0037 14 C -1.0092 -1.3431 -2.3816 C.3 1 LIG1 -0.0039 15 C 0.4543 -0.6474 0.1946 C.3 1 LIG1 0.0746 16 C -1.2270 -0.0447 2.5659 C.ar 1 LIG1 -0.0167 17 C -4.1305 -0.1960 2.3448 C.2 1 LIG1 -0.0538 18 C -4.9870 -0.6267 4.7226 C.3 1 LIG1 0.0760 19 C -6.0759 -1.9923 0.5312 C.3 1 LIG1 -0.0572 20 C -6.0535 0.3997 -0.4162 C.3 1 LIG1 -0.0572 21 C -1.2614 -2.7830 -2.8575 C.3 1 LIG1 -0.0572 22 C -1.3470 -0.3061 -3.4652 C.3 1 LIG1 -0.0572 23 C -5.9439 -1.7977 5.0228 C.3 1 LIG1 0.0034 24 C -4.1501 -0.9119 3.4851 C.2 1 LIG1 -0.0552 25 C -6.7057 -1.6846 6.3600 C.3 1 LIG1 0.0679 26 C -1.1099 1.3185 2.9140 C.ar 1 LIG1 -0.0513 27 C -0.7305 -1.0213 3.4575 C.ar 1 LIG1 -0.0513 28 C -7.7453 -2.8150 6.5182 C.3 1 LIG1 0.0708 29 C -0.5125 1.7000 4.1311 C.ar 1 LIG1 -0.0259 30 C -0.1331 -0.6438 4.6757 C.ar 1 LIG1 -0.0259 31 C -0.0243 0.7182 5.0133 C.ar 1 LIG1 0.1234 32 C 2.3563 0.5393 -0.5416 C.3 1 LIG1 0.0369 33 C -8.6897 -2.6114 7.7057 C.2 1 LIG1 0.3072 34 H -5.4385 -1.3690 -1.3625 H 1 LIG1 0.0359 35 H 0.0648 -1.2662 -2.2357 H 1 LIG1 0.0359 36 H 0.8635 -1.5747 -0.2086 H 1 LIG1 0.0610 37 H 0.8304 -0.5941 1.2147 H 1 LIG1 0.0610 38 H -4.7508 0.6810 2.2541 H 1 LIG1 0.0622 39 H -4.2914 -0.4942 5.5517 H 1 LIG1 0.0638 40 H -6.6623 -1.8767 4.2053 H 1 LIG1 0.0318 41 H -5.3840 -2.7344 5.0161 H 1 LIG1 0.0318 42 H -7.0953 -2.1477 0.1772 H 1 LIG1 0.0236 43 H -5.5705 -2.9580 0.5049 H 1 LIG1 0.0236 44 H -6.1492 -1.6795 1.5707 H 1 LIG1 0.0236 45 H -7.0902 0.2838 -0.7332 H 1 LIG1 0.0236 46 H -6.0669 0.9083 0.5452 H 1 LIG1 0.0236 47 H -5.5638 1.0580 -1.1343 H 1 LIG1 0.0236 48 H -0.6971 -3.0005 -3.7646 H 1 LIG1 0.0236 49 H -0.9563 -3.5037 -2.0984 H 1 LIG1 0.0236 50 H -2.3159 -2.9551 -3.0759 H 1 LIG1 0.0236 51 H -0.7828 -0.4955 -4.3787 H 1 LIG1 0.0236 52 H -2.4065 -0.3230 -3.7224 H 1 LIG1 0.0236 53 H -1.1012 0.7017 -3.1291 H 1 LIG1 0.0236 54 H -3.5166 -1.7843 3.5554 H 1 LIG1 0.0598 55 H -7.2090 -0.7179 6.4082 H 1 LIG1 0.0599 56 H -1.4832 2.0775 2.2420 H 1 LIG1 0.0624 57 H -0.8116 -2.0686 3.2055 H 1 LIG1 0.0624 58 H -8.3611 -2.8777 5.6202 H 1 LIG1 0.0403 59 H -7.2464 -3.7805 6.6138 H 1 LIG1 0.0403 60 H -0.4292 2.7457 4.3878 H 1 LIG1 0.0646 61 H 0.2414 -1.3988 5.3510 H 1 LIG1 0.0646 62 H -5.1290 1.2886 4.4834 H 1 LIG1 0.2102 63 H -5.2091 -1.0034 7.3831 H 1 LIG1 0.2098 64 H 2.6754 1.4103 -1.1138 H 1 LIG1 0.0524 65 H 2.7533 0.6371 0.4697 H 1 LIG1 0.0524 66 H 2.7922 -0.3463 -1.0058 H 1 LIG1 0.0524 67 H -10.1138 -1.4251 8.2411 H 1 LIG1 0.2951 @BOND 1 1 31 1 2 2 15 1 3 2 32 1 4 3 62 1 5 3 18 1 6 4 63 1 7 4 25 1 8 5 33 1 9 5 67 1 10 6 33 2 11 7 8 ar 12 7 9 ar 13 8 10 ar 14 8 14 1 15 9 11 ar 16 9 13 1 17 10 12 ar 18 10 15 1 19 11 12 ar 20 11 17 1 21 12 16 1 22 13 19 1 23 13 20 1 24 13 34 1 25 14 21 1 26 14 22 1 27 14 35 1 28 15 36 1 29 15 37 1 30 16 26 ar 31 16 27 ar 32 17 24 2 33 17 38 1 34 18 23 1 35 18 24 1 36 18 39 1 37 19 42 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 48 1 44 21 49 1 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 23 25 1 50 23 40 1 51 23 41 1 52 24 54 1 53 25 28 1 54 25 55 1 55 26 29 ar 56 26 56 1 57 27 30 ar 58 27 57 1 59 28 33 1 60 28 58 1 61 28 59 1 62 29 31 ar 63 29 60 1 64 30 31 ar 65 30 61 1 66 32 64 1 67 32 65 1 68 32 66 1 @MOLECULE CERIVASTATIN 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.0125 -0.7159 6.7299 F 1 LIG1 -0.2055 2 O 0.9203 -1.6122 0.2540 O.3 1 LIG1 -0.3783 3 O -7.0173 0.6455 3.7791 O.3 1 LIG1 -0.3877 4 O -7.1848 0.2452 6.6714 O.3 1 LIG1 -0.3912 5 O -6.6072 -2.9683 8.5079 O.3 1 LIG1 -0.4806 6 O -6.4887 -1.1261 9.8802 O.2 1 LIG1 -0.2509 7 N -3.0058 -0.9013 -1.5090 N.ar 1 LIG1 -0.2550 8 C -1.7195 -0.7192 -1.1500 C.ar 1 LIG1 0.0501 9 C -3.9581 -1.0222 -0.5636 C.ar 1 LIG1 0.0519 10 C -1.3109 -0.6461 0.2068 C.ar 1 LIG1 0.0079 11 C -3.6598 -0.9639 0.8240 C.ar 1 LIG1 0.0044 12 C -2.3037 -0.7771 1.2162 C.ar 1 LIG1 -0.0019 13 C -5.3650 -1.2222 -1.1430 C.3 1 LIG1 -0.0037 14 C -0.7495 -0.6162 -2.3318 C.3 1 LIG1 -0.0039 15 C 0.1614 -0.4560 0.5680 C.3 1 LIG1 0.0746 16 C -1.9409 -0.7583 2.6482 C.ar 1 LIG1 -0.0167 17 C -4.7075 -1.1335 1.8474 C.2 1 LIG1 -0.0538 18 C -6.0536 -0.3846 3.8565 C.3 1 LIG1 0.0760 19 C -5.8858 -2.6590 -0.9767 C.3 1 LIG1 -0.0572 20 C -6.3807 -0.1473 -0.7164 C.3 1 LIG1 -0.0572 21 C -0.7120 -1.9174 -3.1497 C.3 1 LIG1 -0.0572 22 C -1.0486 0.6115 -3.2075 C.3 1 LIG1 -0.0572 23 C -5.3570 -0.3650 5.2332 C.3 1 LIG1 0.0034 24 C -5.0358 -0.1967 2.7531 C.2 1 LIG1 -0.0552 25 C -6.2513 -0.7866 6.4165 C.3 1 LIG1 0.0679 26 C -1.7561 0.4647 3.3307 C.ar 1 LIG1 -0.0513 27 C -1.7941 -1.9663 3.3643 C.ar 1 LIG1 -0.0513 28 C -5.4247 -1.0460 7.6947 C.3 1 LIG1 0.0708 29 C -1.4429 0.4810 4.7038 C.ar 1 LIG1 -0.0259 30 C -1.4800 -1.9542 4.7373 C.ar 1 LIG1 -0.0259 31 C -1.3072 -0.7295 5.4086 C.ar 1 LIG1 0.1234 32 C 2.2999 -1.4529 0.5340 C.3 1 LIG1 0.0369 33 C -6.2335 -1.6944 8.8210 C.2 1 LIG1 0.3072 34 H -5.2707 -1.0867 -2.2225 H 1 LIG1 0.0359 35 H 0.2647 -0.4759 -1.9677 H 1 LIG1 0.0359 36 H 0.3010 -0.2194 1.6213 H 1 LIG1 0.0610 37 H 0.5458 0.4115 0.0299 H 1 LIG1 0.0610 38 H -5.2040 -2.0903 1.8812 H 1 LIG1 0.0622 39 H -6.5583 -1.3412 3.7142 H 1 LIG1 0.0638 40 H -4.5190 -1.0622 5.1840 H 1 LIG1 0.0318 41 H -4.9126 0.6136 5.4228 H 1 LIG1 0.0318 42 H -6.8319 -2.7911 -1.5023 H 1 LIG1 0.0236 43 H -5.1790 -3.3787 -1.3907 H 1 LIG1 0.0236 44 H -6.0569 -2.9232 0.0645 H 1 LIG1 0.0236 45 H -7.3078 -0.2499 -1.2808 H 1 LIG1 0.0236 46 H -6.6446 -0.2102 0.3371 H 1 LIG1 0.0236 47 H -5.9921 0.8536 -0.9066 H 1 LIG1 0.0236 48 H 0.0196 -1.8531 -3.9554 H 1 LIG1 0.0236 49 H -0.4359 -2.7642 -2.5206 H 1 LIG1 0.0236 50 H -1.6804 -2.1378 -3.6000 H 1 LIG1 0.0236 51 H -0.3209 0.7043 -4.0141 H 1 LIG1 0.0236 52 H -2.0380 0.5497 -3.6617 H 1 LIG1 0.0236 53 H -1.0082 1.5290 -2.6198 H 1 LIG1 0.0236 54 H -4.5410 0.7636 2.7256 H 1 LIG1 0.0598 55 H -6.7988 -1.6890 6.1405 H 1 LIG1 0.0599 56 H -1.8664 1.3981 2.7982 H 1 LIG1 0.0624 57 H -1.9327 -2.9102 2.8575 H 1 LIG1 0.0624 58 H -4.5918 -1.7128 7.4683 H 1 LIG1 0.0403 59 H -4.9809 -0.1169 8.0555 H 1 LIG1 0.0403 60 H -1.3108 1.4220 5.2170 H 1 LIG1 0.0646 61 H -1.3758 -2.8843 5.2760 H 1 LIG1 0.0646 62 H -7.4424 0.5960 2.9360 H 1 LIG1 0.2102 63 H -7.5585 0.5110 5.8424 H 1 LIG1 0.2098 64 H 2.8340 -2.3664 0.2731 H 1 LIG1 0.0524 65 H 2.7280 -0.6352 -0.0472 H 1 LIG1 0.0524 66 H 2.4677 -1.2559 1.5937 H 1 LIG1 0.0524 67 H -7.1019 -3.3738 9.2032 H 1 LIG1 0.2951 @BOND 1 1 31 1 2 2 15 1 3 2 32 1 4 3 62 1 5 3 18 1 6 4 63 1 7 4 25 1 8 5 33 1 9 5 67 1 10 6 33 2 11 7 8 ar 12 7 9 ar 13 8 10 ar 14 8 14 1 15 9 11 ar 16 9 13 1 17 10 12 ar 18 10 15 1 19 11 12 ar 20 11 17 1 21 12 16 1 22 13 19 1 23 13 20 1 24 13 34 1 25 14 21 1 26 14 22 1 27 14 35 1 28 15 36 1 29 15 37 1 30 16 26 ar 31 16 27 ar 32 17 24 2 33 17 38 1 34 18 23 1 35 18 24 1 36 18 39 1 37 19 42 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 48 1 44 21 49 1 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 23 25 1 50 23 40 1 51 23 41 1 52 24 54 1 53 25 28 1 54 25 55 1 55 26 29 ar 56 26 56 1 57 27 30 ar 58 27 57 1 59 28 33 1 60 28 58 1 61 28 59 1 62 29 31 ar 63 29 60 1 64 30 31 ar 65 30 61 1 66 32 64 1 67 32 65 1 68 32 66 1 @MOLECULE FORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.6880 1.1530 0.0698 O.3 1 LIG1 -0.3859 2 O -4.6413 -3.3267 6.2234 O.3 1 LIG1 -0.4951 3 O 0.8481 -2.0861 -4.6400 O.3 1 LIG1 -0.5049 4 O 2.8127 -5.3739 -3.0306 O.2 1 LIG1 -0.2792 5 N 0.2701 0.3843 1.2341 N.3 1 LIG1 -0.3104 6 N 2.7812 -3.1431 -2.6941 N.am 1 LIG1 -0.2852 7 C -0.3469 -0.2854 2.3830 C.3 1 LIG1 0.0089 8 C -1.8551 -0.4608 2.1113 C.3 1 LIG1 -0.0125 9 C 1.7328 0.4553 1.2541 C.3 1 LIG1 0.0264 10 C 2.2876 1.0272 -0.0631 C.3 1 LIG1 0.0927 11 C -0.0744 0.4735 3.6979 C.3 1 LIG1 -0.0494 12 C -2.5852 -1.2380 3.1936 C.ar 1 LIG1 -0.0457 13 C 1.9060 0.1808 -1.2703 C.ar 1 LIG1 -0.0160 14 C 2.4932 -1.0867 -1.4701 C.ar 1 LIG1 -0.0312 15 C -3.4420 -0.5742 4.0947 C.ar 1 LIG1 -0.0551 16 C -2.4114 -2.6324 3.3020 C.ar 1 LIG1 -0.0551 17 C 0.9525 0.6547 -2.1938 C.ar 1 LIG1 -0.0525 18 C 2.1297 -1.8876 -2.5729 C.ar 1 LIG1 0.0755 19 C 0.6011 -0.1251 -3.3110 C.ar 1 LIG1 -0.0180 20 C -4.1142 -1.3005 5.0963 C.ar 1 LIG1 -0.0197 21 C -3.0846 -3.3580 4.3041 C.ar 1 LIG1 -0.0197 22 C 1.1884 -1.3902 -3.5142 C.ar 1 LIG1 0.1380 23 C -3.9457 -2.6952 5.2147 C.ar 1 LIG1 0.1201 24 C 2.2109 -4.3031 -3.0485 C.2 1 LIG1 0.2042 25 C -4.4877 -4.7315 6.3631 C.3 1 LIG1 0.0788 26 H 0.0862 -1.2822 2.4760 H 1 LIG1 0.0461 27 H -2.3266 0.5156 1.9888 H 1 LIG1 0.0328 28 H -2.0021 -0.9861 1.1664 H 1 LIG1 0.0328 29 H 2.1516 -0.5373 1.4250 H 1 LIG1 0.0453 30 H 2.0677 1.0831 2.0796 H 1 LIG1 0.0453 31 H -0.0297 -0.0703 0.3770 H 1 LIG1 0.1223 32 H 1.8941 2.0355 -0.2012 H 1 LIG1 0.0656 33 H -0.4540 1.4947 3.6510 H 1 LIG1 0.0245 34 H -0.5502 -0.0165 4.5472 H 1 LIG1 0.0245 35 H 0.9891 0.5209 3.9294 H 1 LIG1 0.0245 36 H 3.2212 -1.4521 -0.7599 H 1 LIG1 0.0641 37 H -3.5843 0.4943 4.0243 H 1 LIG1 0.0621 38 H -1.7582 -3.1510 2.6155 H 1 LIG1 0.0621 39 H 0.4914 1.6215 -2.0535 H 1 LIG1 0.0622 40 H 4.0221 1.5943 -0.6963 H 1 LIG1 0.2103 41 H -0.1182 0.2589 -4.0195 H 1 LIG1 0.0655 42 H -4.7669 -0.7811 5.7825 H 1 LIG1 0.0654 43 H -2.9229 -4.4239 4.3531 H 1 LIG1 0.0654 44 H 3.7211 -3.1993 -2.3309 H 1 LIG1 0.1546 45 H 0.2264 -1.6307 -5.1867 H 1 LIG1 0.2922 46 H 1.1534 -4.1857 -3.3291 H 1 LIG1 0.1255 47 H -5.0964 -5.0785 7.1980 H 1 LIG1 0.0660 48 H -4.8224 -5.2601 5.4695 H 1 LIG1 0.0660 49 H -3.4523 -5.0003 6.5763 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 40 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 7 1 9 5 9 1 10 5 31 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE FORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4652 2.6689 -0.5829 O.3 1 LIG1 -0.3859 2 O -4.9645 -3.4319 4.3323 O.3 1 LIG1 -0.4951 3 O 1.7125 -2.7476 -3.9771 O.3 1 LIG1 -0.5049 4 O -2.3367 -3.6221 -3.6611 O.2 1 LIG1 -0.2792 5 N 1.7745 -0.1803 1.7844 N.3 1 LIG1 -0.3104 6 N -0.7947 -2.4916 -2.4639 N.am 1 LIG1 -0.2852 7 C 0.4366 -0.4232 2.3400 C.3 1 LIG1 0.0089 8 C 0.3361 -1.8984 2.7755 C.3 1 LIG1 -0.0125 9 C 2.0147 1.1276 1.1591 C.3 1 LIG1 0.0264 10 C 1.1278 1.3946 -0.0767 C.3 1 LIG1 0.0927 11 C 0.1139 0.5506 3.4904 C.3 1 LIG1 -0.0494 12 C -1.0593 -2.3056 3.2157 C.ar 1 LIG1 -0.0457 13 C 1.2623 0.3091 -1.1366 C.ar 1 LIG1 -0.0160 14 C 0.2062 -0.6001 -1.3556 C.ar 1 LIG1 -0.0312 15 C -2.0746 -2.4921 2.2565 C.ar 1 LIG1 -0.0551 16 C -1.3499 -2.5024 4.5809 C.ar 1 LIG1 -0.0551 17 C 2.4445 0.1916 -1.8961 C.ar 1 LIG1 -0.0525 18 C 0.3142 -1.6154 -2.3286 C.ar 1 LIG1 0.0755 19 C 2.5714 -0.8306 -2.8545 C.ar 1 LIG1 -0.0180 20 C -3.3695 -2.8683 2.6615 C.ar 1 LIG1 -0.0197 21 C -2.6459 -2.8785 4.9849 C.ar 1 LIG1 -0.0197 22 C 1.5189 -1.7425 -3.0715 C.ar 1 LIG1 0.1380 23 C -3.6719 -3.0653 4.0244 C.ar 1 LIG1 0.1201 24 C -1.3095 -2.9500 -3.6133 C.2 1 LIG1 0.2042 25 C -5.2938 -3.6364 5.6985 C.3 1 LIG1 0.0788 26 H -0.3076 -0.2758 1.5588 H 1 LIG1 0.0461 27 H 0.6255 -2.5486 1.9484 H 1 LIG1 0.0328 28 H 1.0452 -2.1002 3.5798 H 1 LIG1 0.0328 29 H 3.0615 1.1796 0.8580 H 1 LIG1 0.0453 30 H 1.8846 1.9270 1.8881 H 1 LIG1 0.0453 31 H 1.9887 -0.9099 1.1114 H 1 LIG1 0.1223 32 H 0.0840 1.4624 0.2309 H 1 LIG1 0.0656 33 H -0.8684 0.3503 3.9177 H 1 LIG1 0.0245 34 H 0.8463 0.4702 4.2942 H 1 LIG1 0.0245 35 H 0.0969 1.5866 3.1536 H 1 LIG1 0.0245 36 H -0.7011 -0.5146 -0.7751 H 1 LIG1 0.0641 37 H -1.8635 -2.3458 1.2073 H 1 LIG1 0.0621 38 H -0.5801 -2.3619 5.3256 H 1 LIG1 0.0621 39 H 3.2630 0.8784 -1.7361 H 1 LIG1 0.0622 40 H 0.8687 2.8792 -1.2851 H 1 LIG1 0.2103 41 H 3.4902 -0.9188 -3.4158 H 1 LIG1 0.0655 42 H -4.1403 -3.0074 1.9177 H 1 LIG1 0.0654 43 H -2.8274 -3.0172 6.0397 H 1 LIG1 0.0654 44 H -1.3400 -2.6606 -1.6319 H 1 LIG1 0.1546 45 H 2.5636 -2.7219 -4.3867 H 1 LIG1 0.2922 46 H -0.7255 -2.6382 -4.4922 H 1 LIG1 0.1255 47 H -6.3434 -3.9192 5.7769 H 1 LIG1 0.0660 48 H -4.7021 -4.4421 6.1351 H 1 LIG1 0.0660 49 H -5.1533 -2.7263 6.2832 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 40 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 7 1 9 5 9 1 10 5 31 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE FORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6935 2.1621 -0.0383 O.3 1 LIG1 -0.3859 2 O -4.4769 -3.6667 5.3557 O.3 1 LIG1 -0.4951 3 O 1.1303 -2.4393 -4.4572 O.3 1 LIG1 -0.5049 4 O -1.1067 0.5181 -6.3295 O.2 1 LIG1 -0.2792 5 N -0.0805 -0.7100 1.5134 N.3 1 LIG1 -0.3104 6 N -0.4947 -0.0010 -4.2208 N.am 1 LIG1 -0.2852 7 C 0.8888 -1.3995 2.3779 C.3 1 LIG1 0.0089 8 C 0.4794 -2.8763 2.5727 C.3 1 LIG1 -0.0125 9 C 0.2319 0.6709 1.1227 C.3 1 LIG1 0.0264 10 C 1.4971 0.7931 0.2467 C.3 1 LIG1 0.0927 11 C 1.0943 -0.6668 3.7173 C.3 1 LIG1 -0.0494 12 C -0.8238 -3.0825 3.3319 C.ar 1 LIG1 -0.0457 13 C 1.4080 -0.0416 -1.0239 C.ar 1 LIG1 -0.0160 14 C 0.5209 0.3231 -2.0589 C.ar 1 LIG1 -0.0312 15 C -2.0542 -3.0976 2.6444 C.ar 1 LIG1 -0.0551 16 C -0.8105 -3.2757 4.7284 C.ar 1 LIG1 -0.0551 17 C 2.2059 -1.1942 -1.1711 C.ar 1 LIG1 -0.0525 18 C 0.4336 -0.4415 -3.2411 C.ar 1 LIG1 0.0755 19 C 2.1084 -1.9783 -2.3351 C.ar 1 LIG1 -0.0180 20 C -3.2573 -3.2939 3.3488 C.ar 1 LIG1 -0.0197 21 C -2.0143 -3.4720 5.4327 C.ar 1 LIG1 -0.0197 22 C 1.2221 -1.6168 -3.3696 C.ar 1 LIG1 0.1380 23 C -3.2545 -3.4821 4.7459 C.ar 1 LIG1 0.1201 24 C -0.2984 0.0255 -5.5464 C.2 1 LIG1 0.2042 25 C -4.4998 -3.8566 6.7628 C.3 1 LIG1 0.0788 26 H 1.8537 -1.4256 1.8728 H 1 LIG1 0.0461 27 H 0.3997 -3.3667 1.6014 H 1 LIG1 0.0328 28 H 1.2746 -3.4047 3.1002 H 1 LIG1 0.0328 29 H 0.3299 1.3014 2.0062 H 1 LIG1 0.0453 30 H -0.6176 1.0766 0.5723 H 1 LIG1 0.0453 31 H -0.2310 -1.2652 0.6768 H 1 LIG1 0.1223 32 H 2.3698 0.4772 0.8188 H 1 LIG1 0.0656 33 H 0.1481 -0.4987 4.2327 H 1 LIG1 0.0245 34 H 1.7359 -1.2454 4.3821 H 1 LIG1 0.0245 35 H 1.5753 0.3012 3.5786 H 1 LIG1 0.0245 36 H -0.0922 1.2058 -1.9457 H 1 LIG1 0.0641 37 H -2.0796 -2.9544 1.5741 H 1 LIG1 0.0621 38 H 0.1259 -3.2702 5.2668 H 1 LIG1 0.0621 39 H 2.8877 -1.4896 -0.3871 H 1 LIG1 0.0622 40 H 2.5127 2.2568 -0.4999 H 1 LIG1 0.2103 41 H 2.7129 -2.8690 -2.4255 H 1 LIG1 0.0655 42 H -4.1938 -3.2999 2.8107 H 1 LIG1 0.0654 43 H -1.9591 -3.6128 6.5012 H 1 LIG1 0.0654 44 H -1.3140 0.4803 -3.8804 H 1 LIG1 0.1546 45 H 1.6992 -3.1918 -4.4054 H 1 LIG1 0.2922 46 H 0.6652 -0.4174 -5.8399 H 1 LIG1 0.1255 47 H -5.5309 -3.9860 7.0914 H 1 LIG1 0.0660 48 H -3.9467 -4.7507 7.0537 H 1 LIG1 0.0660 49 H -4.0926 -2.9920 7.2887 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 40 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 7 1 9 5 9 1 10 5 31 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE FORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.2929 2.4504 -0.3349 O.3 1 LIG1 -0.3859 2 O -4.7264 -4.0174 5.6316 O.3 1 LIG1 -0.4951 3 O 1.6653 -2.2826 -4.5708 O.3 1 LIG1 -0.5049 4 O -1.9818 -0.4920 -5.4387 O.2 1 LIG1 -0.2792 5 N 1.0445 -0.4768 1.5362 N.3 1 LIG1 -0.3104 6 N -0.1790 -0.0302 -4.1630 N.am 1 LIG1 -0.2852 7 C -0.0943 -0.7889 2.4053 C.3 1 LIG1 0.0089 8 C -0.1278 -2.3095 2.6619 C.3 1 LIG1 -0.0125 9 C 1.1055 0.9013 1.0445 C.3 1 LIG1 0.0264 10 C 2.2377 1.0839 0.0174 C.3 1 LIG1 0.0927 11 C -0.0502 0.0241 3.7153 C.3 1 LIG1 -0.0494 12 C -1.3300 -2.7669 3.4707 C.ar 1 LIG1 -0.0457 13 C 2.0644 0.1899 -1.2033 C.ar 1 LIG1 -0.0160 14 C 1.0473 0.4538 -2.1451 C.ar 1 LIG1 -0.0312 15 C -2.6069 -2.8088 2.8764 C.ar 1 LIG1 -0.0551 16 C -1.1792 -3.1544 4.8177 C.ar 1 LIG1 -0.0551 17 C 2.9150 -0.9174 -1.3957 C.ar 1 LIG1 -0.0525 18 C 0.8646 -0.3815 -3.2670 C.ar 1 LIG1 0.0755 19 C 2.7578 -1.7425 -2.5245 C.ar 1 LIG1 -0.0180 20 C -3.7221 -3.2310 3.6250 C.ar 1 LIG1 -0.0197 21 C -2.2955 -3.5764 5.5658 C.ar 1 LIG1 -0.0197 22 C 1.7444 -1.4793 -3.4681 C.ar 1 LIG1 0.1380 23 C -3.5829 -3.6185 4.9734 C.ar 1 LIG1 0.1201 24 C -1.0343 -0.8743 -4.7565 C.2 1 LIG1 0.2042 25 C -4.6119 -4.4121 6.9910 C.3 1 LIG1 0.0788 26 H -1.0131 -0.5263 1.8792 H 1 LIG1 0.0461 27 H -0.1417 -2.8449 1.7114 H 1 LIG1 0.0328 28 H 0.7869 -2.6210 3.1689 H 1 LIG1 0.0328 29 H 1.2674 1.5898 1.8737 H 1 LIG1 0.0453 30 H 0.1532 1.1769 0.5894 H 1 LIG1 0.0453 31 H 1.0500 -1.1134 0.7451 H 1 LIG1 0.1223 32 H 3.1882 0.8452 0.4969 H 1 LIG1 0.0656 33 H -0.8877 -0.2240 4.3671 H 1 LIG1 0.0245 34 H 0.8684 -0.1696 4.2700 H 1 LIG1 0.0245 35 H -0.1125 1.0963 3.5329 H 1 LIG1 0.0245 36 H 0.3923 1.3002 -1.9956 H 1 LIG1 0.0641 37 H -2.7353 -2.5157 1.8446 H 1 LIG1 0.0621 38 H -0.2057 -3.1260 5.2850 H 1 LIG1 0.0621 39 H 3.6965 -1.1349 -0.6823 H 1 LIG1 0.0622 40 H 3.0471 2.5858 -0.8881 H 1 LIG1 0.2103 41 H 3.4284 -2.5772 -2.6676 H 1 LIG1 0.0655 42 H -4.6963 -3.2580 3.1592 H 1 LIG1 0.0654 43 H -2.1373 -3.8628 6.5942 H 1 LIG1 0.0654 44 H -0.3959 0.9527 -4.2380 H 1 LIG1 0.1546 45 H 2.3222 -2.9614 -4.5861 H 1 LIG1 0.2922 46 H -0.8034 -1.9289 -4.5436 H 1 LIG1 0.1255 47 H -5.5946 -4.6968 7.3668 H 1 LIG1 0.0660 48 H -3.9542 -5.2753 7.1016 H 1 LIG1 0.0660 49 H -4.2450 -3.5952 7.6139 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 40 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 7 1 9 5 9 1 10 5 31 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE CEVIMELINE 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1297 1.9928 -0.3325 S.3 1 LIG1 -0.1270 2 O 2.3106 1.0480 -0.4112 O.3 1 LIG1 -0.3576 3 N 2.1336 -2.2852 -1.2474 N.3 1 LIG1 -0.2995 4 C 1.5377 -0.1209 -0.1083 C.3 1 LIG1 0.0954 5 C 2.2753 -0.9440 0.9850 C.3 1 LIG1 -0.0075 6 C 1.4846 -0.9778 -1.4116 C.3 1 LIG1 0.0291 7 C 1.5209 -2.2808 1.1800 C.3 1 LIG1 -0.0346 8 C 3.6831 -1.3082 0.4556 C.3 1 LIG1 -0.0346 9 C 1.4557 -3.0293 -0.1781 C.3 1 LIG1 -0.0007 10 C 3.5404 -2.0836 -0.8802 C.3 1 LIG1 -0.0007 11 C 0.1271 0.3490 0.3390 C.3 1 LIG1 0.0267 12 C 1.6209 2.2223 -0.0322 C.3 1 LIG1 0.1022 13 C 2.1829 3.4124 -0.8140 C.3 1 LIG1 -0.0292 14 H 2.3466 -0.3897 1.9214 H 1 LIG1 0.0330 15 H 1.9598 -0.4377 -2.2317 H 1 LIG1 0.0455 16 H 0.4524 -1.1289 -1.7291 H 1 LIG1 0.0455 17 H 2.0315 -2.8965 1.9213 H 1 LIG1 0.0281 18 H 0.5161 -2.1107 1.5672 H 1 LIG1 0.0281 19 H 4.2882 -0.4129 0.3103 H 1 LIG1 0.0281 20 H 4.2144 -1.9183 1.1869 H 1 LIG1 0.0281 21 H 0.4147 -3.2010 -0.4547 H 1 LIG1 0.0427 22 H 1.9061 -4.0175 -0.0762 H 1 LIG1 0.0427 23 H 4.0420 -3.0489 -0.8017 H 1 LIG1 0.0427 24 H 4.0526 -1.5423 -1.6767 H 1 LIG1 0.0427 25 H 0.0869 0.4388 1.4253 H 1 LIG1 0.0406 26 H -0.6714 -0.3326 0.0454 H 1 LIG1 0.0406 27 H 1.7671 2.3779 1.0379 H 1 LIG1 0.0710 28 H 3.2472 3.5400 -0.6158 H 1 LIG1 0.0263 29 H 2.0583 3.2715 -1.8880 H 1 LIG1 0.0263 30 H 1.6790 4.3382 -0.5358 H 1 LIG1 0.0263 @BOND 1 1 11 1 2 1 12 1 3 2 12 1 4 2 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 7 1 12 5 8 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 9 1 17 7 17 1 18 7 18 1 19 8 10 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 @MOLECULE CEVIMELINE 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1915 2.0217 0.8795 S.3 1 LIG1 -0.1270 2 O 2.1851 1.1002 -0.5933 O.3 1 LIG1 -0.3576 3 N 2.7675 -2.0870 0.7471 N.3 1 LIG1 -0.2995 4 C 1.5272 -0.0954 -0.1744 C.3 1 LIG1 0.0954 5 C 1.5614 -1.1121 -1.3492 C.3 1 LIG1 -0.0075 6 C 2.2732 -0.7362 1.0428 C.3 1 LIG1 0.0291 7 C 3.0396 -1.4503 -1.6559 C.3 1 LIG1 -0.0346 8 C 0.8961 -2.4274 -0.8794 C.3 1 LIG1 -0.0346 9 C 3.7085 -2.0191 -0.3774 C.3 1 LIG1 -0.0007 10 C 1.6359 -2.9481 0.3812 C.3 1 LIG1 -0.0007 11 C 0.0937 0.3672 0.1733 C.3 1 LIG1 0.0267 12 C 1.8928 2.1541 0.3098 C.3 1 LIG1 0.1022 13 C 2.1479 3.4888 -0.3952 C.3 1 LIG1 -0.0292 14 H 1.0644 -0.7144 -2.2347 H 1 LIG1 0.0330 15 H 1.6152 -0.7754 1.9116 H 1 LIG1 0.0455 16 H 3.1153 -0.1125 1.3434 H 1 LIG1 0.0455 17 H 3.1006 -2.1783 -2.4656 H 1 LIG1 0.0281 18 H 3.5757 -0.5655 -2.0006 H 1 LIG1 0.0281 19 H -0.1619 -2.2769 -0.6638 H 1 LIG1 0.0281 20 H 0.9403 -3.1744 -1.6727 H 1 LIG1 0.0281 21 H 4.5640 -1.4007 -0.1030 H 1 LIG1 0.0427 22 H 4.1090 -3.0129 -0.5815 H 1 LIG1 0.0427 23 H 1.9894 -3.9651 0.2070 H 1 LIG1 0.0427 24 H 0.9390 -3.0115 1.2179 H 1 LIG1 0.0427 25 H -0.4229 -0.3180 0.8458 H 1 LIG1 0.0406 26 H -0.5048 0.4438 -0.7349 H 1 LIG1 0.0406 27 H 2.5450 2.0727 1.1797 H 1 LIG1 0.0710 28 H 3.1848 3.5634 -0.7232 H 1 LIG1 0.0263 29 H 1.5114 3.5974 -1.2738 H 1 LIG1 0.0263 30 H 1.9481 4.3290 0.2703 H 1 LIG1 0.0263 @BOND 1 1 11 1 2 1 12 1 3 2 12 1 4 2 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 7 1 12 5 8 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 9 1 17 7 17 1 18 7 18 1 19 8 10 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 @MOLECULE CEVIMELINE 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1605 1.9690 -0.3658 S.3 1 LIG1 -0.1270 2 O 2.3292 1.1188 -0.0988 O.3 1 LIG1 -0.3576 3 N 2.1770 -2.1881 -1.2545 N.3 1 LIG1 -0.2995 4 C 1.5741 -0.0883 0.0030 C.3 1 LIG1 0.0954 5 C 2.2472 -1.0005 1.0659 C.3 1 LIG1 -0.0075 6 C 1.5736 -0.8537 -1.3618 C.3 1 LIG1 0.0291 7 C 1.4611 -2.3309 1.1394 C.3 1 LIG1 -0.0346 8 C 3.6695 -1.3550 0.5710 C.3 1 LIG1 -0.0346 9 C 1.4299 -2.9802 -0.2695 C.3 1 LIG1 -0.0007 10 C 3.5696 -2.0517 -0.8111 C.3 1 LIG1 -0.0007 11 C 0.1653 0.3852 0.4287 C.3 1 LIG1 0.0267 12 C 1.5808 2.0991 -0.7991 C.3 1 LIG1 0.1022 13 C 2.1436 3.4814 -0.4586 C.3 1 LIG1 -0.0292 14 H 2.2877 -0.5132 2.0407 H 1 LIG1 0.0330 15 H 2.1148 -0.2837 -2.1172 H 1 LIG1 0.0455 16 H 0.5558 -0.9480 -1.7422 H 1 LIG1 0.0455 17 H 1.9348 -3.0077 1.8514 H 1 LIG1 0.0281 18 H 0.4472 -2.1681 1.5052 H 1 LIG1 0.0281 19 H 4.2885 -0.4602 0.4988 H 1 LIG1 0.0281 20 H 4.1657 -2.0120 1.2862 H 1 LIG1 0.0281 21 H 0.3967 -3.0947 -0.5999 H 1 LIG1 0.0427 22 H 1.8426 -3.9886 -0.2195 H 1 LIG1 0.0427 23 H 4.0377 -3.0357 -0.7630 H 1 LIG1 0.0427 24 H 4.1363 -1.4850 -1.5511 H 1 LIG1 0.0427 25 H 0.1385 0.5577 1.5050 H 1 LIG1 0.0406 26 H -0.6152 -0.3397 0.1964 H 1 LIG1 0.0406 27 H 1.6736 1.9235 -1.8712 H 1 LIG1 0.0710 28 H 3.1948 3.5530 -0.7383 H 1 LIG1 0.0263 29 H 1.6040 4.2667 -0.9885 H 1 LIG1 0.0263 30 H 2.0682 3.6844 0.6101 H 1 LIG1 0.0263 @BOND 1 1 11 1 2 1 12 1 3 2 12 1 4 2 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 7 1 12 5 8 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 9 1 17 7 17 1 18 7 18 1 19 8 10 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 @MOLECULE CEVIMELINE 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1939 2.0689 0.7549 S.3 1 LIG1 -0.1270 2 O 2.3123 1.0534 -0.4006 O.3 1 LIG1 -0.3576 3 N 2.7846 -2.1193 0.8449 N.3 1 LIG1 -0.2995 4 C 1.5570 -0.1165 -0.0599 C.3 1 LIG1 0.0954 5 C 1.6052 -1.1130 -1.2524 C.3 1 LIG1 -0.0075 6 C 2.2736 -0.7783 1.1583 C.3 1 LIG1 0.0291 7 C 3.0863 -1.4515 -1.5464 C.3 1 LIG1 -0.0346 8 C 0.9328 -2.4345 -0.8101 C.3 1 LIG1 -0.0346 9 C 3.7425 -2.0247 -0.2632 C.3 1 LIG1 -0.0007 10 C 1.6646 -2.9809 0.4448 C.3 1 LIG1 -0.0007 11 C 0.1139 0.3383 0.2885 C.3 1 LIG1 0.0267 12 C 1.4736 2.1876 -0.4925 C.3 1 LIG1 0.1022 13 C 2.3172 3.4541 -0.3259 C.3 1 LIG1 -0.0292 14 H 1.1207 -0.6994 -2.1375 H 1 LIG1 0.0330 15 H 1.5976 -0.8442 2.0113 H 1 LIG1 0.0455 16 H 3.0969 -0.1462 1.4942 H 1 LIG1 0.0455 17 H 3.1528 -2.1783 -2.3568 H 1 LIG1 0.0281 18 H 3.6278 -0.5681 -1.8858 H 1 LIG1 0.0281 19 H -0.1253 -2.2830 -0.5955 H 1 LIG1 0.0281 20 H 0.9769 -3.1674 -1.6165 H 1 LIG1 0.0281 21 H 4.5834 -1.3961 0.0327 H 1 LIG1 0.0427 22 H 4.1620 -3.0096 -0.4718 H 1 LIG1 0.0427 23 H 2.0296 -3.9898 0.2484 H 1 LIG1 0.0427 24 H 0.9594 -3.0724 1.2719 H 1 LIG1 0.0427 25 H -0.3560 -0.2645 1.0658 H 1 LIG1 0.0406 26 H -0.5242 0.2753 -0.5938 H 1 LIG1 0.0406 27 H 0.9963 2.1850 -1.4738 H 1 LIG1 0.0710 28 H 3.0871 3.5123 -1.0955 H 1 LIG1 0.0263 29 H 1.7004 4.3497 -0.4035 H 1 LIG1 0.0263 30 H 2.8138 3.4710 0.6446 H 1 LIG1 0.0263 @BOND 1 1 11 1 2 1 12 1 3 2 12 1 4 2 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 7 1 12 5 8 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 9 1 17 7 17 1 18 7 18 1 19 8 10 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 @MOLECULE MOXIFLOXACIN 56 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.7625 1.5052 -0.7027 N.ar 1 LIG1 -0.3398 2 C 2.3100 1.9682 1.1203 C.ar 1 LIG1 0.1220 3 C 0.5132 0.1707 -0.2982 C.ar 1 LIG1 0.0957 4 C 1.0377 -0.2299 0.9616 C.ar 1 LIG1 0.0523 5 C 1.7226 2.2749 -0.0607 C.ar 1 LIG1 0.0232 6 C 1.8940 0.6929 1.7720 C.ar 1 LIG1 0.2036 7 C -0.4135 -2.0995 -0.5965 C.ar 1 LIG1 0.0454 8 C -0.2050 -0.7787 -1.0903 C.ar 1 LIG1 0.1513 9 C -0.2461 2.1722 -1.5259 C.3 1 LIG1 0.0348 10 C 0.7970 -1.5310 1.4450 C.ar 1 LIG1 -0.0131 11 C 0.0806 -2.4559 0.6751 C.ar 1 LIG1 0.1321 12 C 3.2952 2.8868 1.7087 C.2 1 LIG1 0.3420 13 N -2.5463 -3.2188 -1.3042 N.3 1 LIG1 -0.2962 14 C -1.0901 -3.1833 -1.4321 C.3 1 LIG1 0.0304 15 C -1.6561 2.3496 -0.9977 C.3 1 LIG1 -0.0302 16 C -0.7593 3.5491 -1.1450 C.3 1 LIG1 -0.0302 17 C -4.6194 -4.1996 -1.7115 C.3 1 LIG1 0.0243 18 C -3.1877 -4.1322 -2.2295 C.3 1 LIG1 0.0149 19 N -5.4667 -5.2411 -2.3136 N.3 1 LIG1 -0.3117 20 O 2.2569 0.3869 2.9094 O.2 1 LIG1 -0.2863 21 O 3.9026 2.6997 2.7615 O.2 1 LIG1 -0.2449 22 C -4.4000 -4.3153 -0.1857 C.3 1 LIG1 -0.0116 23 C -3.0460 -3.5968 0.0148 C.3 1 LIG1 0.0036 24 O -0.5707 -0.4433 -2.3758 O.3 1 LIG1 -0.4926 25 H -5.2038 -3.7952 0.3367 H 1 LIG1 0.0329 26 F -0.0895 -3.7116 1.1538 F 1 LIG1 -0.2050 27 O 3.5053 4.0215 0.9762 O.3 1 LIG1 -0.4770 28 H -5.0755 -3.2299 -1.9177 H 1 LIG1 0.0476 29 C -5.2038 -6.6016 -1.8511 C.3 1 LIG1 -0.0038 30 C -4.3133 -5.7716 0.3285 C.3 1 LIG1 -0.0464 31 C -1.9608 -0.4581 -2.6743 C.3 1 LIG1 0.0789 32 C -5.3590 -6.6730 -0.3285 C.3 1 LIG1 -0.0401 33 H 1.9603 3.1693 -0.6190 H 1 LIG1 0.0819 34 H -0.0958 1.9850 -2.5873 H 1 LIG1 0.0528 35 H 1.1884 -1.8482 2.4010 H 1 LIG1 0.0654 36 H -0.8180 -3.0246 -2.4758 H 1 LIG1 0.0478 37 H -0.6719 -4.1569 -1.1728 H 1 LIG1 0.0478 38 H -2.4814 2.2656 -1.7010 H 1 LIG1 0.0286 39 H -1.8676 2.0034 0.0122 H 1 LIG1 0.0286 40 H -0.4043 4.0106 -0.2256 H 1 LIG1 0.0286 41 H -0.9846 4.2412 -1.9537 H 1 LIG1 0.0286 42 H -3.1343 -3.7658 -3.2551 H 1 LIG1 0.0442 43 H -2.7112 -5.1130 -2.1910 H 1 LIG1 0.0442 44 H -6.4358 -5.0188 -2.1091 H 1 LIG1 0.1223 45 H -2.3413 -4.2599 0.5158 H 1 LIG1 0.0430 46 H -3.1507 -2.7126 0.6441 H 1 LIG1 0.0430 47 H 4.1420 4.5910 1.3798 H 1 LIG1 0.2954 48 H -5.9004 -7.2925 -2.3264 H 1 LIG1 0.0424 49 H -4.2029 -6.9191 -2.1452 H 1 LIG1 0.0424 50 H -3.3307 -6.1903 0.1059 H 1 LIG1 0.0269 51 H -4.4160 -5.7942 1.4137 H 1 LIG1 0.0269 52 H -2.2202 -1.3323 -3.2700 H 1 LIG1 0.0660 53 H -2.5874 -0.4340 -1.7810 H 1 LIG1 0.0660 54 H -2.2068 0.4171 -3.2749 H 1 LIG1 0.0660 55 H -6.3638 -6.3684 -0.0326 H 1 LIG1 0.0278 56 H -5.2291 -7.7007 0.0118 H 1 LIG1 0.0278 @BOND 1 1 3 ar 2 1 5 ar 3 1 9 1 4 2 5 ar 5 2 6 ar 6 2 12 1 7 3 4 ar 8 3 8 ar 9 4 10 ar 10 4 6 ar 11 5 33 1 12 6 20 2 13 7 8 ar 14 7 11 ar 15 7 14 1 16 8 24 1 17 9 15 1 18 9 16 1 19 9 34 1 20 10 11 ar 21 10 35 1 22 11 26 1 23 12 21 2 24 12 27 1 25 13 14 1 26 13 18 1 27 13 23 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 19 1 37 17 22 1 38 17 28 1 39 18 42 1 40 18 43 1 41 19 29 1 42 19 44 1 43 22 23 1 44 22 25 1 45 22 30 1 46 23 45 1 47 23 46 1 48 24 31 1 49 27 47 1 50 29 32 1 51 29 48 1 52 29 49 1 53 30 32 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 @MOLECULE MOXIFLOXACIN 56 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2824 1.4282 -0.5663 N.ar 1 LIG1 -0.3398 2 C 1.9297 2.0641 1.1123 C.ar 1 LIG1 0.1220 3 C 0.4346 0.0389 -0.3427 C.ar 1 LIG1 0.0957 4 C 1.2395 -0.3633 0.7585 C.ar 1 LIG1 0.0523 5 C 1.0895 2.3474 0.0881 C.ar 1 LIG1 0.0232 6 C 1.9892 0.6453 1.5721 C.ar 1 LIG1 0.2036 7 C -0.0689 -2.3325 -0.7952 C.ar 1 LIG1 0.0454 8 C -0.1727 -0.9669 -1.1533 C.ar 1 LIG1 0.1513 9 C -0.9372 1.8900 -1.2296 C.3 1 LIG1 0.0348 10 C 1.3550 -1.7316 1.0869 C.ar 1 LIG1 -0.0131 11 C 0.6910 -2.7079 0.3291 C.ar 1 LIG1 0.1321 12 C 2.7193 3.1404 1.7286 C.2 1 LIG1 0.3420 13 N -2.2286 -3.3664 -1.4807 N.3 1 LIG1 -0.2962 14 C -0.7756 -3.4026 -1.6173 C.3 1 LIG1 0.0304 15 C -2.2996 1.5016 -0.6891 C.3 1 LIG1 -0.0302 16 C -1.8211 2.9228 -0.5575 C.3 1 LIG1 -0.0302 17 C -3.9058 -5.0858 -1.5050 C.3 1 LIG1 0.0243 18 C -2.9273 -4.2941 -2.3770 C.3 1 LIG1 0.0149 19 N -5.1819 -5.4649 -2.1046 N.3 1 LIG1 -0.3117 20 O 2.6389 0.3023 2.5617 O.2 1 LIG1 -0.2863 21 O 3.5197 2.9974 2.6512 O.2 1 LIG1 -0.2449 22 C -4.1288 -4.1520 -0.3296 C.3 1 LIG1 -0.0116 23 C -2.7057 -3.6533 -0.1272 C.3 1 LIG1 0.0036 24 O -0.8558 -0.6577 -2.3026 O.3 1 LIG1 -0.4926 25 H -4.7448 -3.3041 -0.6385 H 1 LIG1 0.0329 26 F 0.8005 -4.0112 0.6821 F 1 LIG1 -0.2050 27 O 2.4976 4.3750 1.1856 O.3 1 LIG1 -0.4770 28 H -3.3884 -5.9819 -1.1564 H 1 LIG1 0.0476 29 C -6.0096 -6.1924 -1.1255 C.3 1 LIG1 -0.0038 30 C -4.8505 -4.9082 0.7865 C.3 1 LIG1 -0.0464 31 C -0.0080 -0.4699 -3.4262 C.3 1 LIG1 0.0789 32 C -6.1902 -5.4086 0.2019 C.3 1 LIG1 -0.0401 33 H 0.9783 3.3417 -0.3210 H 1 LIG1 0.0819 34 H -0.8063 1.9817 -2.3056 H 1 LIG1 0.0528 35 H 1.9527 -2.0498 1.9289 H 1 LIG1 0.0654 36 H -0.5067 -3.2575 -2.6636 H 1 LIG1 0.0478 37 H -0.4015 -4.3912 -1.3491 H 1 LIG1 0.0478 38 H -3.0857 1.3006 -1.4139 H 1 LIG1 0.0286 39 H -2.3372 0.9005 0.2174 H 1 LIG1 0.0286 40 H -1.5569 3.2637 0.4417 H 1 LIG1 0.0286 41 H -2.2950 3.6682 -1.1928 H 1 LIG1 0.0286 42 H -3.4566 -3.7235 -3.1408 H 1 LIG1 0.0442 43 H -2.2390 -4.9675 -2.8898 H 1 LIG1 0.0442 44 H -5.6701 -4.6218 -2.3897 H 1 LIG1 0.1223 45 H -2.1018 -4.4371 0.3336 H 1 LIG1 0.0430 46 H -2.6568 -2.7700 0.5104 H 1 LIG1 0.0430 47 H 3.0180 5.0442 1.6026 H 1 LIG1 0.2954 48 H -6.9849 -6.4171 -1.5577 H 1 LIG1 0.0424 49 H -5.5461 -7.1552 -0.9068 H 1 LIG1 0.0424 50 H -4.2485 -5.7500 1.1310 H 1 LIG1 0.0269 51 H -5.0220 -4.2602 1.6464 H 1 LIG1 0.0269 52 H 0.5456 -1.3796 -3.6609 H 1 LIG1 0.0660 53 H -0.6097 -0.2092 -4.2966 H 1 LIG1 0.0660 54 H 0.7087 0.3354 -3.2605 H 1 LIG1 0.0660 55 H -6.8427 -4.5531 0.0221 H 1 LIG1 0.0278 56 H -6.7044 -6.0327 0.9332 H 1 LIG1 0.0278 @BOND 1 1 3 ar 2 1 5 ar 3 1 9 1 4 2 5 ar 5 2 6 ar 6 2 12 1 7 3 4 ar 8 3 8 ar 9 4 10 ar 10 4 6 ar 11 5 33 1 12 6 20 2 13 7 8 ar 14 7 11 ar 15 7 14 1 16 8 24 1 17 9 15 1 18 9 16 1 19 9 34 1 20 10 11 ar 21 10 35 1 22 11 26 1 23 12 21 2 24 12 27 1 25 13 14 1 26 13 18 1 27 13 23 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 19 1 37 17 22 1 38 17 28 1 39 18 42 1 40 18 43 1 41 19 29 1 42 19 44 1 43 22 23 1 44 22 25 1 45 22 30 1 46 23 45 1 47 23 46 1 48 24 31 1 49 27 47 1 50 29 32 1 51 29 48 1 52 29 49 1 53 30 32 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 @MOLECULE MOXIFLOXACIN 56 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6278 1.5151 -0.6570 N.ar 1 LIG1 -0.3398 2 C 2.2078 2.0616 1.1142 C.ar 1 LIG1 0.1220 3 C 0.5613 0.1399 -0.3237 C.ar 1 LIG1 0.0957 4 C 1.1984 -0.2627 0.8823 C.ar 1 LIG1 0.0523 5 C 1.5239 2.3593 -0.0161 C.ar 1 LIG1 0.0232 6 C 1.9824 0.7113 1.7058 C.ar 1 LIG1 0.2036 7 C -0.1056 -2.2062 -0.7159 C.ar 1 LIG1 0.0454 8 C -0.0814 -0.8447 -1.1374 C.ar 1 LIG1 0.1513 9 C -0.4979 2.0989 -1.3861 C.3 1 LIG1 0.0348 10 C 1.1421 -1.6084 1.2950 C.ar 1 LIG1 -0.0131 11 C 0.4992 -2.5697 0.5050 C.ar 1 LIG1 0.1321 12 C 3.1081 3.0593 1.7097 C.2 1 LIG1 0.3420 13 N -2.1317 -3.5226 -1.4029 N.3 1 LIG1 -0.2962 14 C -0.6954 -3.3165 -1.5825 C.3 1 LIG1 0.0304 15 C -1.8869 2.0728 -0.7787 C.3 1 LIG1 -0.0302 16 C -1.1491 3.3793 -0.8951 C.3 1 LIG1 -0.0302 17 C -4.0706 -4.7681 -1.7582 C.3 1 LIG1 0.0243 18 C -2.7174 -4.4419 -2.3696 C.3 1 LIG1 0.0149 19 N -4.7845 -5.9293 -2.2933 N.3 1 LIG1 -0.3117 20 O 2.4409 0.3896 2.8036 O.2 1 LIG1 -0.2863 21 O 3.7905 2.8898 2.7186 O.2 1 LIG1 -0.2449 22 C -3.6905 -4.9960 -0.3054 C.3 1 LIG1 -0.0116 23 C -2.5418 -4.0023 -0.0787 C.3 1 LIG1 0.0036 24 O -0.5501 -0.4858 -2.3825 O.3 1 LIG1 -0.4926 25 H -3.2632 -5.9977 -0.2171 H 1 LIG1 0.0329 26 F 0.5103 -3.8617 0.9117 F 1 LIG1 -0.2050 27 O 3.1416 4.2497 1.0389 O.3 1 LIG1 -0.4770 28 H -4.7045 -3.8820 -1.8302 H 1 LIG1 0.0476 29 C -5.7548 -6.5036 -1.3328 C.3 1 LIG1 -0.0038 30 C -4.9503 -4.9319 0.5713 C.3 1 LIG1 -0.0464 31 C -1.9429 -0.6468 -2.6179 C.3 1 LIG1 0.0789 32 C -6.1639 -5.5171 -0.2019 C.3 1 LIG1 -0.0401 33 H 1.6228 3.3053 -0.5294 H 1 LIG1 0.0819 34 H -0.3867 1.9914 -2.4632 H 1 LIG1 0.0528 35 H 1.6220 -1.9282 2.2088 H 1 LIG1 0.0654 36 H -0.4886 -3.0751 -2.6255 H 1 LIG1 0.0478 37 H -0.1624 -4.2492 -1.3932 H 1 LIG1 0.0478 38 H -2.7349 1.9282 -1.4442 H 1 LIG1 0.0286 39 H -1.9982 1.6475 0.2168 H 1 LIG1 0.0286 40 H -0.8000 3.8285 0.0326 H 1 LIG1 0.0286 41 H -1.5006 4.0829 -1.6468 H 1 LIG1 0.0286 42 H -2.8003 -3.9883 -3.3576 H 1 LIG1 0.0442 43 H -2.1113 -5.3457 -2.4550 H 1 LIG1 0.0442 44 H -5.2641 -5.6613 -3.1469 H 1 LIG1 0.1223 45 H -1.7276 -4.5161 0.4308 H 1 LIG1 0.0430 46 H -2.8443 -3.1603 0.5444 H 1 LIG1 0.0430 47 H 3.7275 4.8693 1.4455 H 1 LIG1 0.2954 48 H -6.6378 -6.8590 -1.8643 H 1 LIG1 0.0424 49 H -5.3113 -7.3855 -0.8693 H 1 LIG1 0.0424 50 H -4.7776 -5.4881 1.4931 H 1 LIG1 0.0269 51 H -5.1685 -3.9039 0.8624 H 1 LIG1 0.0269 52 H -2.1301 -1.5092 -3.2562 H 1 LIG1 0.0660 53 H -2.5205 -0.7489 -1.6976 H 1 LIG1 0.0660 54 H -2.3190 0.2267 -3.1497 H 1 LIG1 0.0660 55 H -6.7282 -4.6972 -0.6484 H 1 LIG1 0.0278 56 H -6.8485 -6.0025 0.4941 H 1 LIG1 0.0278 @BOND 1 1 3 ar 2 1 5 ar 3 1 9 1 4 2 5 ar 5 2 6 ar 6 2 12 1 7 3 4 ar 8 3 8 ar 9 4 10 ar 10 4 6 ar 11 5 33 1 12 6 20 2 13 7 8 ar 14 7 11 ar 15 7 14 1 16 8 24 1 17 9 15 1 18 9 16 1 19 9 34 1 20 10 11 ar 21 10 35 1 22 11 26 1 23 12 21 2 24 12 27 1 25 13 14 1 26 13 18 1 27 13 23 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 19 1 37 17 22 1 38 17 28 1 39 18 42 1 40 18 43 1 41 19 29 1 42 19 44 1 43 22 23 1 44 22 25 1 45 22 30 1 46 23 45 1 47 23 46 1 48 24 31 1 49 27 47 1 50 29 32 1 51 29 48 1 52 29 49 1 53 30 32 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 @MOLECULE MOXIFLOXACIN 56 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1158 1.1796 -0.5243 N.ar 1 LIG1 -0.3398 2 C 1.6248 2.1373 0.8859 C.ar 1 LIG1 0.1220 3 C 0.3442 -0.1499 -0.3707 C.ar 1 LIG1 0.0957 4 C 1.3819 -0.3802 0.5736 C.ar 1 LIG1 0.0523 5 C 0.5880 2.2438 0.0202 C.ar 1 LIG1 0.0232 6 C 2.0407 0.7604 1.2851 C.ar 1 LIG1 0.2036 7 C 0.2454 -2.5759 -0.8025 C.ar 1 LIG1 0.0454 8 C -0.1771 -1.2583 -1.1027 C.ar 1 LIG1 0.1513 9 C -1.4960 1.3830 -0.9655 C.3 1 LIG1 0.0348 10 C 1.8160 -1.6973 0.8386 C.ar 1 LIG1 -0.0131 11 C 1.2393 -2.7890 0.1720 C.ar 1 LIG1 0.1321 12 C 2.2744 3.3518 1.4004 C.2 1 LIG1 0.3420 13 N -1.7987 -3.9181 -1.2623 N.3 1 LIG1 -0.2962 14 C -0.3708 -3.7681 -1.5240 C.3 1 LIG1 0.0304 15 C -2.6442 0.7222 -0.2267 C.3 1 LIG1 -0.0302 16 C -2.4471 2.2112 -0.1234 C.3 1 LIG1 -0.0302 17 C -3.7432 -5.3040 -1.3236 C.3 1 LIG1 0.0243 18 C -2.4218 -4.9761 -2.0333 C.3 1 LIG1 0.0149 19 N -4.9000 -4.7592 -2.0445 N.3 1 LIG1 -0.3117 20 O 2.9006 0.5572 2.1444 O.2 1 LIG1 -0.2863 21 O 3.2277 3.3748 2.1769 O.2 1 LIG1 -0.2449 22 C -3.5771 -4.7108 0.0985 C.3 1 LIG1 -0.0116 23 C -2.1225 -4.2304 0.1168 C.3 1 LIG1 0.0036 24 O -1.0838 -1.0917 -2.1192 O.3 1 LIG1 -0.4926 25 H -3.7115 -5.4969 0.8427 H 1 LIG1 0.0329 26 F 1.6578 -4.0432 0.4666 F 1 LIG1 -0.2050 27 O 1.7253 4.5154 0.9391 O.3 1 LIG1 -0.4770 28 H -3.8480 -6.3874 -1.2518 H 1 LIG1 0.0476 29 C -6.1347 -4.8081 -1.2577 C.3 1 LIG1 -0.0038 30 C -4.5808 -3.5823 0.3979 C.3 1 LIG1 -0.0464 31 C -0.4806 -0.7570 -3.3599 C.3 1 LIG1 0.0789 32 C -6.0169 -4.0290 0.0729 C.3 1 LIG1 -0.0401 33 H 0.2149 3.1944 -0.3337 H 1 LIG1 0.0819 34 H -1.5654 1.4998 -2.0448 H 1 LIG1 0.0528 35 H 2.5948 -1.8876 1.5632 H 1 LIG1 0.0654 36 H -0.2111 -3.6320 -2.5938 H 1 LIG1 0.0478 37 H 0.1553 -4.6852 -1.2571 H 1 LIG1 0.0478 38 H -3.4819 0.3655 -0.8224 H 1 LIG1 0.0286 39 H -2.4101 0.1242 0.6520 H 1 LIG1 0.0286 40 H -2.0956 2.5971 0.8316 H 1 LIG1 0.0286 41 H -3.1597 2.8450 -0.6471 H 1 LIG1 0.0286 42 H -2.5562 -4.6833 -3.0755 H 1 LIG1 0.0442 43 H -1.7874 -5.8640 -2.0234 H 1 LIG1 0.0442 44 H -4.7004 -3.7925 -2.2820 H 1 LIG1 0.1223 45 H -1.4797 -5.0364 0.4750 H 1 LIG1 0.0430 46 H -1.9723 -3.3718 0.7724 H 1 LIG1 0.0430 47 H 2.1634 5.2765 1.2875 H 1 LIG1 0.2954 48 H -6.9655 -4.4140 -1.8435 H 1 LIG1 0.0424 49 H -6.3844 -5.8481 -1.0439 H 1 LIG1 0.0424 50 H -4.5054 -3.2635 1.4379 H 1 LIG1 0.0269 51 H -4.3344 -2.7087 -0.2081 H 1 LIG1 0.0269 52 H 0.0869 0.1721 -3.2934 H 1 LIG1 0.0660 53 H -1.2537 -0.6244 -4.1164 H 1 LIG1 0.0660 54 H 0.1900 -1.5470 -3.6997 H 1 LIG1 0.0660 55 H -6.6663 -3.1534 0.0480 H 1 LIG1 0.0278 56 H -6.3934 -4.6572 0.8809 H 1 LIG1 0.0278 @BOND 1 1 3 ar 2 1 5 ar 3 1 9 1 4 2 5 ar 5 2 6 ar 6 2 12 1 7 3 4 ar 8 3 8 ar 9 4 10 ar 10 4 6 ar 11 5 33 1 12 6 20 2 13 7 8 ar 14 7 11 ar 15 7 14 1 16 8 24 1 17 9 15 1 18 9 16 1 19 9 34 1 20 10 11 ar 21 10 35 1 22 11 26 1 23 12 21 2 24 12 27 1 25 13 14 1 26 13 18 1 27 13 23 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 19 1 37 17 22 1 38 17 28 1 39 18 42 1 40 18 43 1 41 19 29 1 42 19 44 1 43 22 23 1 44 22 25 1 45 22 30 1 46 23 45 1 47 23 46 1 48 24 31 1 49 27 47 1 50 29 32 1 51 29 48 1 52 29 49 1 53 30 32 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3236 0.0066 -1.8740 O.3 1 LIG1 -0.3504 2 O -2.0499 -0.3488 -0.2304 O.3 1 LIG1 -0.4609 3 O 2.6452 0.2641 0.3281 O.3 1 LIG1 -0.3923 4 O -2.0486 0.4016 1.9346 O.2 1 LIG1 -0.2491 5 O -0.6403 6.4468 -0.5696 O.2 1 LIG1 -0.2633 6 N 0.4710 2.3054 -2.2131 N.ar 1 LIG1 -0.2922 7 N -4.7387 1.2992 1.5595 N.3 1 LIG1 -0.3182 8 N 1.6680 3.1545 -0.1933 N.ar 1 LIG1 -0.3122 9 N -0.8796 4.1061 -2.4993 N.ar 1 LIG1 -0.2286 10 N 1.0155 5.3117 0.6041 N.ar 1 LIG1 -0.1756 11 N 2.6655 4.0597 1.7041 N.pl3 1 LIG1 -0.3289 12 C -3.6133 2.3042 -0.4198 C.3 1 LIG1 -0.0211 13 C -3.8743 1.0191 0.4108 C.3 1 LIG1 0.1057 14 C 0.3625 -0.1203 -0.4522 C.3 1 LIG1 0.1178 15 C -0.8167 -1.0459 -0.1064 C.3 1 LIG1 0.1208 16 C -4.8837 2.7845 -1.1398 C.3 1 LIG1 -0.0607 17 C -2.9643 3.4463 0.3871 C.3 1 LIG1 -0.0607 18 C -2.5611 0.3289 0.8160 C.2 1 LIG1 0.3244 19 C 1.0953 1.0159 -2.4485 C.3 1 LIG1 0.1273 20 C 1.7008 -0.7388 0.0060 C.3 1 LIG1 0.0737 21 C 0.7555 3.2317 -1.2250 C.ar 1 LIG1 0.1480 22 C -0.0506 4.3098 -1.3989 C.ar 1 LIG1 0.1721 23 C -0.5100 2.8943 -2.9256 C.ar 1 LIG1 0.1001 24 C 0.0702 5.4524 -0.4358 C.ar 1 LIG1 0.3021 25 C 1.7439 4.2268 0.6939 C.ar 1 LIG1 0.1952 26 H -2.9074 2.0447 -1.2106 H 1 LIG1 0.0316 27 H -4.4162 0.3220 -0.2296 H 1 LIG1 0.0577 28 H 0.2002 0.8321 0.0524 H 1 LIG1 0.0654 29 H -0.8248 -1.9081 -0.7737 H 1 LIG1 0.0724 30 H -0.7145 -1.4430 0.9047 H 1 LIG1 0.0724 31 H -4.6642 3.6248 -1.7993 H 1 LIG1 0.0233 32 H -5.3128 1.9914 -1.7526 H 1 LIG1 0.0233 33 H -5.6465 3.1111 -0.4327 H 1 LIG1 0.0233 34 H -2.7966 4.3192 -0.2434 H 1 LIG1 0.0233 35 H -3.5960 3.7650 1.2162 H 1 LIG1 0.0233 36 H -1.9983 3.1519 0.7979 H 1 LIG1 0.0233 37 H 2.1211 1.0255 -2.0826 H 1 LIG1 0.0801 38 H 1.1238 0.8484 -3.5255 H 1 LIG1 0.0801 39 H 1.5556 -1.3275 0.9123 H 1 LIG1 0.0584 40 H 2.1032 -1.4149 -0.7490 H 1 LIG1 0.0584 41 H -5.5963 1.7515 1.2775 H 1 LIG1 0.1190 42 H -5.0051 0.4513 2.0391 H 1 LIG1 0.1190 43 H -0.9635 2.4235 -3.7855 H 1 LIG1 0.1030 44 H 2.2093 2.3058 -0.0828 H 1 LIG1 0.1700 45 H 3.4375 -0.1582 0.6256 H 1 LIG1 0.2095 46 H 2.8247 4.7541 2.4197 H 1 LIG1 0.1451 47 H 3.2407 3.2379 1.8156 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9424 -0.3672 -1.0657 O.3 1 LIG1 -0.3504 2 O -1.6254 0.4283 0.0889 O.3 1 LIG1 -0.4609 3 O 2.8173 -0.6492 1.3485 O.3 1 LIG1 -0.3923 4 O -3.5845 -0.5622 0.7351 O.2 1 LIG1 -0.2491 5 O -1.4399 5.7494 -1.9919 O.2 1 LIG1 -0.2633 6 N 0.8711 1.7811 -1.9209 N.ar 1 LIG1 -0.2922 7 N -3.4068 1.9489 -1.5913 N.3 1 LIG1 -0.3182 8 N 1.0839 3.3296 0.0307 N.ar 1 LIG1 -0.3122 9 N -0.5488 3.0755 -3.1299 N.ar 1 LIG1 -0.2286 10 N -0.1649 5.3659 -0.0860 N.ar 1 LIG1 -0.1756 11 N 1.1537 4.8594 1.7846 N.pl3 1 LIG1 -0.3289 12 C -3.1094 2.9301 0.6729 C.3 1 LIG1 -0.0211 13 C -3.6068 1.7145 -0.1608 C.3 1 LIG1 0.1057 14 C 0.6501 -0.2853 0.3259 C.3 1 LIG1 0.1178 15 C -0.8254 -0.6742 0.4807 C.3 1 LIG1 0.1208 16 C -3.8820 4.2146 0.3189 C.3 1 LIG1 -0.0607 17 C -3.1783 2.7047 2.1972 C.3 1 LIG1 -0.0607 18 C -2.9569 0.3893 0.2698 C.2 1 LIG1 0.3244 19 C 1.7301 0.6640 -1.5698 C.3 1 LIG1 0.1273 20 C 1.5764 -1.2640 1.0686 C.3 1 LIG1 0.0737 21 C 0.6122 2.9387 -1.2061 C.ar 1 LIG1 0.1480 22 C -0.2379 3.7111 -1.9312 C.ar 1 LIG1 0.1721 23 C 0.1423 1.9350 -3.0445 C.ar 1 LIG1 0.1001 24 C -0.6716 5.0270 -1.3599 C.ar 1 LIG1 0.3021 25 C 0.6509 4.5539 0.5389 C.ar 1 LIG1 0.1952 26 H -2.0617 3.1020 0.4278 H 1 LIG1 0.0316 27 H -4.6805 1.6209 0.0056 H 1 LIG1 0.0577 28 H 0.7758 0.7184 0.7345 H 1 LIG1 0.0654 29 H -1.0642 -1.5589 -0.1111 H 1 LIG1 0.0724 30 H -1.0393 -0.9069 1.5249 H 1 LIG1 0.0724 31 H -3.5093 5.0655 0.8900 H 1 LIG1 0.0233 32 H -3.7795 4.4736 -0.7348 H 1 LIG1 0.0233 33 H -4.9456 4.1093 0.5345 H 1 LIG1 0.0233 34 H -2.8699 3.5998 2.7381 H 1 LIG1 0.0233 35 H -4.1922 2.4592 2.5149 H 1 LIG1 0.0233 36 H -2.5195 1.9004 2.5247 H 1 LIG1 0.0233 37 H 2.5021 0.9850 -0.8688 H 1 LIG1 0.0801 38 H 2.2151 0.3128 -2.4810 H 1 LIG1 0.0801 39 H 1.1385 -1.5482 2.0259 H 1 LIG1 0.0584 40 H 1.7243 -2.1815 0.4979 H 1 LIG1 0.0584 41 H -3.7841 2.8401 -1.8803 H 1 LIG1 0.1190 42 H -3.8686 1.2470 -2.1517 H 1 LIG1 0.1190 43 H 0.1230 1.1912 -3.8274 H 1 LIG1 0.1030 44 H 1.7119 2.7175 0.5310 H 1 LIG1 0.1700 45 H 3.3677 -1.2727 1.7979 H 1 LIG1 0.2095 46 H 0.9236 5.7135 2.2717 H 1 LIG1 0.1451 47 H 1.7839 4.2668 2.3043 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4832 0.0445 1.1853 O.3 1 LIG1 -0.3504 2 O -2.1634 -0.2911 -0.5265 O.3 1 LIG1 -0.4609 3 O 2.4185 0.1558 -1.3524 O.3 1 LIG1 -0.3923 4 O -2.3623 0.3735 1.6562 O.2 1 LIG1 -0.2491 5 O -0.6393 6.4408 -0.2170 O.2 1 LIG1 -0.2633 6 N 0.6909 2.3529 1.3979 N.ar 1 LIG1 -0.2922 7 N -4.6871 1.8350 1.0744 N.3 1 LIG1 -0.3182 8 N 1.6103 3.1347 -0.7866 N.ar 1 LIG1 -0.3122 9 N -0.6137 4.1646 1.8031 N.ar 1 LIG1 -0.2286 10 N 0.8502 5.2651 -1.5612 N.ar 1 LIG1 -0.1756 11 N 2.3427 3.9753 -2.8292 N.pl3 1 LIG1 -0.3289 12 C -3.7978 1.9886 -1.2424 C.3 1 LIG1 -0.0211 13 C -4.0357 1.0820 -0.0003 C.3 1 LIG1 0.1057 14 C 0.2776 -0.1415 -0.2156 C.3 1 LIG1 0.1178 15 C -0.9721 -1.0424 -0.3254 C.3 1 LIG1 0.1208 16 C -5.1110 2.5657 -1.7991 C.3 1 LIG1 -0.0607 17 C -2.7511 3.0954 -1.0203 C.3 1 LIG1 -0.0607 18 C -2.7602 0.3629 0.4900 C.2 1 LIG1 0.3244 19 C 1.3406 1.0683 1.5845 C.3 1 LIG1 0.1273 20 C 1.5159 -0.8116 -0.8512 C.3 1 LIG1 0.0737 21 C 0.8449 3.2492 0.3553 C.ar 1 LIG1 0.1480 22 C 0.0664 4.3342 0.5999 C.ar 1 LIG1 0.1721 23 C -0.1918 2.9641 2.2130 C.ar 1 LIG1 0.1001 24 C 0.0517 5.4424 -0.4095 C.ar 1 LIG1 0.3021 25 C 1.5637 4.1769 -1.7110 C.ar 1 LIG1 0.1952 26 H -3.4059 1.3532 -2.0379 H 1 LIG1 0.0316 27 H -4.7359 0.3032 -0.3039 H 1 LIG1 0.0577 28 H 0.0605 0.7946 -0.7309 H 1 LIG1 0.0654 29 H -0.8841 -1.6900 -1.1975 H 1 LIG1 0.0724 30 H -1.0627 -1.7059 0.5360 H 1 LIG1 0.0724 31 H -4.9402 3.0844 -2.7429 H 1 LIG1 0.0233 32 H -5.8395 1.7765 -1.9870 H 1 LIG1 0.0233 33 H -5.5618 3.2811 -1.1109 H 1 LIG1 0.0233 34 H -2.6245 3.7036 -1.9162 H 1 LIG1 0.0233 35 H -3.0369 3.7622 -0.2063 H 1 LIG1 0.0233 36 H -1.7757 2.6741 -0.7821 H 1 LIG1 0.0233 37 H 1.5403 0.9456 2.6493 H 1 LIG1 0.0801 38 H 2.2942 1.0513 1.0588 H 1 LIG1 0.0801 39 H 2.0167 -1.4713 -0.1418 H 1 LIG1 0.0584 40 H 1.2248 -1.4259 -1.7035 H 1 LIG1 0.0584 41 H -5.5409 2.2715 0.7585 H 1 LIG1 0.1190 42 H -4.9384 1.2350 1.8470 H 1 LIG1 0.1190 43 H -0.5334 2.5171 3.1351 H 1 LIG1 0.1030 44 H 2.1322 2.2810 -0.9406 H 1 LIG1 0.1700 45 H 3.1497 -0.2960 -1.7472 H 1 LIG1 0.2095 46 H 2.4044 4.6464 -3.5811 H 1 LIG1 0.1451 47 H 2.9034 3.1512 -2.9879 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1172 0.4201 1.6613 O.3 1 LIG1 -0.3504 2 O -2.1973 0.3956 0.2717 O.3 1 LIG1 -0.4609 3 O 1.4083 0.3906 -1.5441 O.3 1 LIG1 -0.3923 4 O -3.8333 -0.4135 1.6526 O.2 1 LIG1 -0.2491 5 O 1.5784 6.9918 0.8123 O.2 1 LIG1 -0.2633 6 N 2.1459 2.5104 1.6464 N.ar 1 LIG1 -0.2922 7 N -4.2245 -0.0828 -1.7333 N.3 1 LIG1 -0.3182 8 N 2.0208 3.2835 -0.7248 N.ar 1 LIG1 -0.3122 9 N 1.8936 4.5520 2.6049 N.ar 1 LIG1 -0.2286 10 N 1.7118 5.6292 -1.0673 N.ar 1 LIG1 -0.1756 11 N 1.8514 4.1468 -2.8792 N.pl3 1 LIG1 -0.3289 12 C -4.3853 2.1703 -0.6954 C.3 1 LIG1 -0.0211 13 C -4.4436 0.6309 -0.4738 C.3 1 LIG1 0.1057 14 C 0.1945 0.5116 0.5757 C.3 1 LIG1 0.1178 15 C -1.1453 0.0295 1.1491 C.3 1 LIG1 0.1208 16 C -5.5100 2.6425 -1.6361 C.3 1 LIG1 -0.0607 17 C -4.4494 2.9862 0.6129 C.3 1 LIG1 -0.0607 18 C -3.4725 0.1362 0.6117 C.2 1 LIG1 0.3244 19 C 2.3401 1.0766 1.5170 C.3 1 LIG1 0.1273 20 C 0.6408 -0.3574 -0.6210 C.3 1 LIG1 0.0737 21 C 2.0227 3.4571 0.6438 C.ar 1 LIG1 0.1480 22 C 1.8706 4.6778 1.2182 C.ar 1 LIG1 0.1721 23 C 2.0595 3.2368 2.7787 C.ar 1 LIG1 0.1001 24 C 1.7084 5.8708 0.3245 C.ar 1 LIG1 0.3021 25 C 1.8555 4.4112 -1.5272 C.ar 1 LIG1 0.1952 26 H -3.4360 2.4116 -1.1771 H 1 LIG1 0.0316 27 H -5.4523 0.3891 -0.1369 H 1 LIG1 0.0577 28 H 0.0556 1.5492 0.2716 H 1 LIG1 0.0654 29 H -1.1336 -1.0495 1.3090 H 1 LIG1 0.0724 30 H -1.3183 0.5019 2.1174 H 1 LIG1 0.0724 31 H -5.4612 3.7198 -1.7974 H 1 LIG1 0.0233 32 H -5.4431 2.1714 -2.6166 H 1 LIG1 0.0233 33 H -6.4930 2.4142 -1.2229 H 1 LIG1 0.0233 34 H -4.4687 4.0566 0.4061 H 1 LIG1 0.0233 35 H -5.3455 2.7447 1.1856 H 1 LIG1 0.0233 36 H -3.5844 2.8084 1.2521 H 1 LIG1 0.0233 37 H 2.9969 0.7523 2.3247 H 1 LIG1 0.0801 38 H 2.8317 0.8498 0.5718 H 1 LIG1 0.0801 39 H 1.1953 -1.2344 -0.2857 H 1 LIG1 0.0584 40 H -0.2287 -0.7248 -1.1672 H 1 LIG1 0.0584 41 H -4.8484 0.2440 -2.4569 H 1 LIG1 0.1190 42 H -4.4001 -1.0723 -1.6323 H 1 LIG1 0.1190 43 H 2.1219 2.7890 3.7597 H 1 LIG1 0.1030 44 H 2.0795 2.3436 -1.0972 H 1 LIG1 0.1700 45 H 1.6260 -0.1717 -2.2728 H 1 LIG1 0.2095 46 H 1.7386 4.8675 -3.5774 H 1 LIG1 0.1451 47 H 1.9509 3.2241 -3.2759 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VORICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.1254 1.3650 -0.1865 F 1 LIG1 -0.2050 2 F 1.3139 -4.1424 1.4753 F 1 LIG1 -0.2020 3 F 1.9850 1.0159 4.5552 F 1 LIG1 -0.2054 4 O 0.6330 -0.1282 -1.6679 O.3 1 LIG1 -0.3814 5 N -1.9086 0.5580 -0.4817 N.ar 1 LIG1 -0.2489 6 N 3.0862 -1.9795 -0.8779 N.ar 1 LIG1 -0.2371 7 N -2.2192 1.3035 -1.5690 N.ar 1 LIG1 -0.1583 8 N -2.6673 2.4887 0.3371 N.ar 1 LIG1 -0.2228 9 N 4.6596 -2.9914 0.6033 N.ar 1 LIG1 -0.2408 10 C 0.1728 -0.8773 -0.5550 C.3 1 LIG1 0.1209 11 C 0.6604 -2.3509 -0.7829 C.3 1 LIG1 0.0362 12 C -1.3823 -0.7942 -0.6127 C.3 1 LIG1 0.0768 13 C 0.6878 -0.3270 0.7963 C.ar 1 LIG1 0.0216 14 C 0.4929 -2.9024 -2.2160 C.3 1 LIG1 -0.0538 15 C 2.0703 -2.6218 -0.2549 C.ar 1 LIG1 0.0855 16 C 1.6155 0.7466 0.9051 C.ar 1 LIG1 0.1321 17 C 0.2254 -0.9337 1.9901 C.ar 1 LIG1 -0.0503 18 C 2.3130 -3.4903 0.8334 C.ar 1 LIG1 0.1629 19 C 2.0437 1.1928 2.1709 C.ar 1 LIG1 0.0092 20 C 0.6572 -0.4852 3.2517 C.ar 1 LIG1 -0.0259 21 C -2.1921 1.2806 0.6042 C.ar 1 LIG1 0.1144 22 C 1.5665 0.5816 3.3431 C.ar 1 LIG1 0.1261 23 C 3.6562 -3.6413 1.2306 C.ar 1 LIG1 0.0663 24 C 4.3191 -2.1991 -0.4153 C.ar 1 LIG1 0.1164 25 C -2.6568 2.4404 -1.0281 C.ar 1 LIG1 0.1379 26 H 0.0088 -2.9688 -0.1648 H 1 LIG1 0.0394 27 H -1.7521 -1.2007 -1.5543 H 1 LIG1 0.0541 28 H -1.8384 -1.4064 0.1652 H 1 LIG1 0.0541 29 H 1.1543 -2.4027 -2.9244 H 1 LIG1 0.0237 30 H 0.7304 -3.9661 -2.2480 H 1 LIG1 0.0237 31 H -0.5273 -2.7911 -2.5802 H 1 LIG1 0.0237 32 H 1.5781 -0.1740 -1.6847 H 1 LIG1 0.2107 33 H -0.4656 -1.7623 1.9477 H 1 LIG1 0.0623 34 H 2.7476 2.0088 2.2411 H 1 LIG1 0.0675 35 H 0.2924 -0.9622 4.1494 H 1 LIG1 0.0646 36 H -2.0456 0.9178 1.6110 H 1 LIG1 0.1044 37 H 3.9262 -4.2835 2.0558 H 1 LIG1 0.0860 38 H 5.1233 -1.6809 -0.9160 H 1 LIG1 0.1047 39 H -2.9859 3.2660 -1.6418 H 1 LIG1 0.1065 @BOND 1 1 16 1 2 2 18 1 3 3 22 1 4 4 32 1 5 4 10 1 6 5 7 ar 7 5 12 1 8 5 21 ar 9 6 15 ar 10 6 24 ar 11 7 25 ar 12 8 21 ar 13 8 25 ar 14 9 23 ar 15 9 24 ar 16 10 11 1 17 10 12 1 18 10 13 1 19 11 14 1 20 11 15 1 21 11 26 1 22 12 27 1 23 12 28 1 24 13 16 ar 25 13 17 ar 26 14 29 1 27 14 30 1 28 14 31 1 29 15 18 ar 30 16 19 ar 31 17 20 ar 32 17 33 1 33 18 23 ar 34 19 22 ar 35 19 34 1 36 20 22 ar 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE VORICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.9324 0.1208 1.5634 F 1 LIG1 -0.2050 2 F 1.5563 -2.6727 1.0256 F 1 LIG1 -0.2020 3 F 1.0791 -0.3499 5.8997 F 1 LIG1 -0.2054 4 O -0.5394 -1.3456 -0.1437 O.3 1 LIG1 -0.3814 5 N -1.2362 1.1690 -1.4285 N.ar 1 LIG1 -0.2489 6 N 3.3207 -1.2733 -1.8594 N.ar 1 LIG1 -0.2371 7 N -0.9573 2.3130 -2.0985 N.ar 1 LIG1 -0.1583 8 N -2.1923 0.9229 -3.4309 N.ar 1 LIG1 -0.2228 9 N 4.3546 -3.3098 -1.1883 N.ar 1 LIG1 -0.2408 10 C 0.2080 -0.1892 0.2073 C.3 1 LIG1 0.1209 11 C 1.3967 -0.1841 -0.8420 C.3 1 LIG1 0.0362 12 C -0.8082 0.9783 -0.0444 C.3 1 LIG1 0.0768 13 C 0.5323 -0.2289 1.7267 C.ar 1 LIG1 0.0216 14 C 2.1066 1.1955 -0.9923 C.3 1 LIG1 -0.0538 15 C 2.4244 -1.3433 -0.8433 C.ar 1 LIG1 0.0855 16 C 1.8213 -0.0521 2.3075 C.ar 1 LIG1 0.1321 17 C -0.5511 -0.4657 2.6134 C.ar 1 LIG1 -0.0503 18 C 2.4480 -2.4671 0.0306 C.ar 1 LIG1 0.1629 19 C 1.9944 -0.0905 3.7054 C.ar 1 LIG1 0.0092 20 C -0.3751 -0.5053 4.0086 C.ar 1 LIG1 -0.0259 21 C -1.9719 0.3976 -2.2341 C.ar 1 LIG1 0.1144 22 C 0.9014 -0.3132 4.5579 C.ar 1 LIG1 0.1261 23 C 3.4580 -3.4252 -0.1888 C.ar 1 LIG1 0.0663 24 C 4.2319 -2.2402 -1.9715 C.ar 1 LIG1 0.1164 25 C -1.5337 2.1098 -3.2828 C.ar 1 LIG1 0.1379 26 H 0.9120 -0.3164 -1.8109 H 1 LIG1 0.0394 27 H -1.7182 0.8370 0.5386 H 1 LIG1 0.0541 28 H -0.3882 1.9169 0.3200 H 1 LIG1 0.0541 29 H 2.6298 1.2544 -1.9469 H 1 LIG1 0.0237 30 H 1.4222 2.0381 -0.9891 H 1 LIG1 0.0237 31 H 2.8515 1.4046 -0.2320 H 1 LIG1 0.0237 32 H -1.2760 -1.4200 0.4430 H 1 LIG1 0.2107 33 H -1.5479 -0.6221 2.2297 H 1 LIG1 0.0623 34 H 2.9802 0.0432 4.1257 H 1 LIG1 0.0675 35 H -1.2206 -0.6840 4.6565 H 1 LIG1 0.0646 36 H -2.3580 -0.5679 -1.9421 H 1 LIG1 0.1044 37 H 3.5372 -4.3013 0.4377 H 1 LIG1 0.0860 38 H 4.9393 -2.1483 -2.7821 H 1 LIG1 0.1047 39 H -1.4845 2.8498 -4.0681 H 1 LIG1 0.1065 @BOND 1 1 16 1 2 2 18 1 3 3 22 1 4 4 32 1 5 4 10 1 6 5 7 ar 7 5 12 1 8 5 21 ar 9 6 15 ar 10 6 24 ar 11 7 25 ar 12 8 21 ar 13 8 25 ar 14 9 23 ar 15 9 24 ar 16 10 11 1 17 10 12 1 18 10 13 1 19 11 14 1 20 11 15 1 21 11 26 1 22 12 27 1 23 12 28 1 24 13 16 ar 25 13 17 ar 26 14 29 1 27 14 30 1 28 14 31 1 29 15 18 ar 30 16 19 ar 31 17 20 ar 32 17 33 1 33 18 23 ar 34 19 22 ar 35 19 34 1 36 20 22 ar 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE VORICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.2200 -0.7662 2.8803 F 1 LIG1 -0.2050 2 F -0.8536 -2.4718 -2.8330 F 1 LIG1 -0.2020 3 F -1.9415 -1.5328 5.0542 F 1 LIG1 -0.2054 4 O 2.3115 -0.3341 0.3414 O.3 1 LIG1 -0.3814 5 N 0.2143 1.6368 -0.0123 N.ar 1 LIG1 -0.2489 6 N 2.6970 -1.7402 -2.3826 N.ar 1 LIG1 -0.2371 7 N 1.1825 2.5734 -0.1537 N.ar 1 LIG1 -0.1583 8 N -0.4699 3.3685 1.2157 N.ar 1 LIG1 -0.2228 9 N 2.1884 -1.7727 -4.7130 N.ar 1 LIG1 -0.2408 10 C 0.9746 -0.7734 0.1654 C.3 1 LIG1 0.1209 11 C 1.0416 -2.1377 -0.6014 C.3 1 LIG1 0.0362 12 C 0.2993 0.3477 -0.6861 C.3 1 LIG1 0.0768 13 C 0.2308 -0.9746 1.5056 C.ar 1 LIG1 0.0216 14 C 1.8631 -3.2338 0.1094 C.3 1 LIG1 -0.0538 15 C 1.4089 -2.0280 -2.0831 C.ar 1 LIG1 0.0855 16 C 0.8824 -0.9492 2.7703 C.ar 1 LIG1 0.1321 17 C -1.1648 -1.2180 1.4796 C.ar 1 LIG1 -0.0503 18 C 0.4454 -2.1979 -3.1036 C.ar 1 LIG1 0.1629 19 C 0.1457 -1.1335 3.9569 C.ar 1 LIG1 0.0092 20 C -1.8964 -1.4022 2.6674 C.ar 1 LIG1 -0.0259 21 C -0.7307 2.1431 0.7830 C.ar 1 LIG1 0.1144 22 C -1.2412 -1.3561 3.9091 C.ar 1 LIG1 0.1261 23 C 0.8997 -2.0579 -4.4299 C.ar 1 LIG1 0.0663 24 C 3.0140 -1.6291 -3.6743 C.ar 1 LIG1 0.1164 25 C 0.7319 3.5758 0.6003 C.ar 1 LIG1 0.1379 26 H 0.0228 -2.5239 -0.6071 H 1 LIG1 0.0394 27 H 0.8434 0.5069 -1.6183 H 1 LIG1 0.0541 28 H -0.7080 0.0580 -0.9849 H 1 LIG1 0.0541 29 H 2.9253 -2.9896 0.1359 H 1 LIG1 0.0237 30 H 1.5323 -3.3854 1.1367 H 1 LIG1 0.0237 31 H 1.7606 -4.1889 -0.4065 H 1 LIG1 0.0237 32 H 2.7686 -0.9653 0.8762 H 1 LIG1 0.2107 33 H -1.6940 -1.2654 0.5397 H 1 LIG1 0.0623 34 H 0.6513 -1.1089 4.9109 H 1 LIG1 0.0675 35 H -2.9608 -1.5809 2.6251 H 1 LIG1 0.0646 36 H -1.6274 1.6053 1.0534 H 1 LIG1 0.1044 37 H 0.2259 -2.1711 -5.2663 H 1 LIG1 0.0860 38 H 4.0443 -1.3999 -3.9021 H 1 LIG1 0.1047 39 H 1.2892 4.4948 0.7073 H 1 LIG1 0.1065 @BOND 1 1 16 1 2 2 18 1 3 3 22 1 4 4 32 1 5 4 10 1 6 5 7 ar 7 5 12 1 8 5 21 ar 9 6 15 ar 10 6 24 ar 11 7 25 ar 12 8 21 ar 13 8 25 ar 14 9 23 ar 15 9 24 ar 16 10 11 1 17 10 12 1 18 10 13 1 19 11 14 1 20 11 15 1 21 11 26 1 22 12 27 1 23 12 28 1 24 13 16 ar 25 13 17 ar 26 14 29 1 27 14 30 1 28 14 31 1 29 15 18 ar 30 16 19 ar 31 17 20 ar 32 17 33 1 33 18 23 ar 34 19 22 ar 35 19 34 1 36 20 22 ar 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE VORICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.1651 -2.3742 3.1420 F 1 LIG1 -0.2050 2 F 2.3610 -3.1702 -1.0548 F 1 LIG1 -0.2020 3 F 0.0786 0.9139 6.4157 F 1 LIG1 -0.2054 4 O 0.0767 -1.9389 0.7523 O.3 1 LIG1 -0.3814 5 N -0.5590 -0.1614 -1.4082 N.ar 1 LIG1 -0.2489 6 N 2.5791 0.4306 -1.6229 N.ar 1 LIG1 -0.2371 7 N -0.4560 0.7280 -2.4269 N.ar 1 LIG1 -0.1583 8 N -1.1637 -1.2856 -3.2445 N.ar 1 LIG1 -0.2228 9 N 2.9391 -0.7144 -3.6850 N.ar 1 LIG1 -0.2408 10 C 0.5830 -0.6234 0.9019 C.3 1 LIG1 0.1209 11 C 2.1125 -0.7080 0.5172 C.3 1 LIG1 0.0362 12 C -0.3130 0.2726 -0.0300 C.3 1 LIG1 0.0768 13 C 0.4327 -0.2026 2.3830 C.ar 1 LIG1 0.0216 14 C 3.0260 0.3254 1.2207 C.3 1 LIG1 -0.0538 15 C 2.4246 -0.7509 -0.9791 C.ar 1 LIG1 0.0855 16 C 0.7335 -1.1208 3.4251 C.ar 1 LIG1 0.1321 17 C 0.0329 1.1094 2.7469 C.ar 1 LIG1 -0.0503 18 C 2.5220 -1.9764 -1.6746 C.ar 1 LIG1 0.1629 19 C 0.6094 -0.7445 4.7764 C.ar 1 LIG1 0.0092 20 C -0.0890 1.4824 4.0990 C.ar 1 LIG1 -0.0259 21 C -1.0126 -1.3085 -1.9278 C.ar 1 LIG1 0.1144 22 C 0.1952 0.5548 5.1154 C.ar 1 LIG1 0.1261 23 C 2.7834 -1.8992 -3.0568 C.ar 1 LIG1 0.0663 24 C 2.8315 0.3827 -2.9330 C.ar 1 LIG1 0.1164 25 C -0.7987 0.0052 -3.4923 C.ar 1 LIG1 0.1379 26 H 2.4803 -1.6550 0.9158 H 1 LIG1 0.0394 27 H -1.3014 0.3734 0.4208 H 1 LIG1 0.0541 28 H 0.1074 1.2784 -0.0714 H 1 LIG1 0.0541 29 H 4.0662 0.1873 0.9237 H 1 LIG1 0.0237 30 H 3.0040 0.2369 2.3063 H 1 LIG1 0.0237 31 H 2.7428 1.3469 0.9645 H 1 LIG1 0.0237 32 H 0.5553 -2.5108 1.3354 H 1 LIG1 0.2107 33 H -0.1837 1.8608 2.0043 H 1 LIG1 0.0623 34 H 0.8398 -1.4554 5.5561 H 1 LIG1 0.0675 35 H -0.3985 2.4848 4.3564 H 1 LIG1 0.0646 36 H -1.2490 -2.1841 -1.3428 H 1 LIG1 0.1044 37 H 2.8668 -2.7908 -3.6604 H 1 LIG1 0.0860 38 H 2.9519 1.3298 -3.4374 H 1 LIG1 0.1047 39 H -0.7971 0.4294 -4.4856 H 1 LIG1 0.1065 @BOND 1 1 16 1 2 2 18 1 3 3 22 1 4 4 32 1 5 4 10 1 6 5 7 ar 7 5 12 1 8 5 21 ar 9 6 15 ar 10 6 24 ar 11 7 25 ar 12 8 21 ar 13 8 25 ar 14 9 23 ar 15 9 24 ar 16 10 11 1 17 10 12 1 18 10 13 1 19 11 14 1 20 11 15 1 21 11 26 1 22 12 27 1 23 12 28 1 24 13 16 ar 25 13 17 ar 26 14 29 1 27 14 30 1 28 14 31 1 29 15 18 ar 30 16 19 ar 31 17 20 ar 32 17 33 1 33 18 23 ar 34 19 22 ar 35 19 34 1 36 20 22 ar 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4250 0.4693 2.4894 O.3 1 LIG1 -0.3504 2 O -1.8289 -0.8129 0.6663 O.3 1 LIG1 -0.4609 3 O 2.7886 -0.1100 0.4216 O.3 1 LIG1 -0.3923 4 O -2.4734 0.5761 2.3694 O.2 1 LIG1 -0.2491 5 O -0.8220 5.6975 -1.4157 O.2 1 LIG1 -0.2633 6 N 0.4418 2.7000 1.8257 N.ar 1 LIG1 -0.2922 7 N -4.7370 1.4062 0.9320 N.3 1 LIG1 -0.3182 8 N 1.7006 2.7359 -0.3290 N.ar 1 LIG1 -0.3122 9 N -1.0284 4.3480 1.3044 N.ar 1 LIG1 -0.2286 10 N 0.9638 4.3140 -1.9671 N.ar 1 LIG1 -0.1756 11 N 2.7457 2.8537 -2.4048 N.pl3 1 LIG1 -0.3289 12 C -3.4428 0.8106 -1.1057 C.3 1 LIG1 -0.0211 13 C -3.8500 0.4020 0.3395 C.3 1 LIG1 0.1057 14 C 0.4967 -0.2439 1.2541 C.3 1 LIG1 0.1178 15 C -0.6506 -1.2761 1.3153 C.3 1 LIG1 0.1208 16 C -4.6632 0.9669 -2.0298 C.3 1 LIG1 -0.0607 17 C -2.5285 2.0473 -1.1741 C.3 1 LIG1 -0.0607 18 C -2.6453 0.0858 1.2521 C.2 1 LIG1 0.3244 19 C 1.1259 1.6703 2.5863 C.3 1 LIG1 0.1273 20 C 1.8719 -0.9338 1.1166 C.3 1 LIG1 0.0737 21 C 0.7300 3.1620 0.5538 C.ar 1 LIG1 0.1480 22 C -0.1481 4.1499 0.2438 C.ar 1 LIG1 0.1721 23 C -0.6146 3.4481 2.2023 C.ar 1 LIG1 0.1001 24 C -0.0450 4.7971 -1.1044 C.ar 1 LIG1 0.3021 25 C 1.7607 3.3495 -1.5791 C.ar 1 LIG1 0.1952 26 H -2.8698 -0.0162 -1.5277 H 1 LIG1 0.0316 27 H -4.4303 -0.5177 0.2587 H 1 LIG1 0.0577 28 H 0.3203 0.4004 0.3923 H 1 LIG1 0.0654 29 H -0.3604 -2.1817 0.7832 H 1 LIG1 0.0724 30 H -0.8579 -1.5819 2.3419 H 1 LIG1 0.0724 31 H -4.3527 1.1194 -3.0638 H 1 LIG1 0.0233 32 H -5.2921 0.0765 -2.0053 H 1 LIG1 0.0233 33 H -5.2790 1.8203 -1.7450 H 1 LIG1 0.0233 34 H -2.2760 2.2941 -2.2056 H 1 LIG1 0.0233 35 H -3.0030 2.9236 -0.7316 H 1 LIG1 0.0233 36 H -1.5899 1.8735 -0.6503 H 1 LIG1 0.0233 37 H 1.1309 1.9748 3.6332 H 1 LIG1 0.0801 38 H 2.1599 1.5851 2.2553 H 1 LIG1 0.0801 39 H 2.2727 -1.2154 2.0909 H 1 LIG1 0.0584 40 H 1.7847 -1.8507 0.5333 H 1 LIG1 0.0584 41 H -5.5430 1.5811 0.3496 H 1 LIG1 0.1190 42 H -5.0894 1.1053 1.8295 H 1 LIG1 0.1190 43 H -1.0929 3.3313 3.1637 H 1 LIG1 0.1030 44 H 2.2953 1.9610 -0.0635 H 1 LIG1 0.1700 45 H 3.6079 -0.5763 0.3442 H 1 LIG1 0.2095 46 H 2.9036 3.2031 -3.3389 H 1 LIG1 0.1451 47 H 3.3776 2.1093 -2.1492 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3165 0.1151 0.4962 O.3 1 LIG1 -0.3504 2 O -1.5619 -0.3294 1.2227 O.3 1 LIG1 -0.4609 3 O 1.3400 -1.2531 -2.4139 O.3 1 LIG1 -0.3923 4 O -3.1024 -0.9345 -0.3646 O.2 1 LIG1 -0.2491 5 O -0.4998 6.1518 -1.2603 O.2 1 LIG1 -0.2633 6 N 1.5480 2.0746 -0.7437 N.ar 1 LIG1 -0.2922 7 N -5.0066 0.2042 1.5394 N.3 1 LIG1 -0.3182 8 N 1.1526 3.4800 1.2799 N.ar 1 LIG1 -0.3122 9 N 0.6253 3.5014 -2.2470 N.ar 1 LIG1 -0.2286 10 N 0.0755 5.5848 0.9201 N.ar 1 LIG1 -0.1756 11 N 0.7001 4.8965 3.0721 N.pl3 1 LIG1 -0.3289 12 C -3.7670 2.1037 0.5421 C.3 1 LIG1 -0.0211 13 C -3.6709 0.7590 1.3162 C.3 1 LIG1 0.1057 14 C 0.3601 -0.6201 -0.2706 C.3 1 LIG1 0.1178 15 C -0.5784 -1.2538 0.7740 C.3 1 LIG1 0.1208 16 C -4.5052 3.1734 1.3689 C.3 1 LIG1 -0.0607 17 C -2.4023 2.6678 0.1036 C.3 1 LIG1 -0.0607 18 C -2.7650 -0.2686 0.6159 C.2 1 LIG1 0.3244 19 C 2.2266 0.9148 -0.1966 C.3 1 LIG1 0.1273 20 C 1.0456 -1.7199 -1.1126 C.3 1 LIG1 0.0737 21 C 1.1001 3.1956 -0.0690 C.ar 1 LIG1 0.1480 22 C 0.5544 4.0522 -0.9700 C.ar 1 LIG1 0.1721 23 C 1.2284 2.3285 -2.0287 C.ar 1 LIG1 0.1001 24 C -0.0015 5.3520 -0.4709 C.ar 1 LIG1 0.3021 25 C 0.6181 4.6936 1.7118 C.ar 1 LIG1 0.1952 26 H -4.3472 1.9323 -0.3664 H 1 LIG1 0.0316 27 H -3.2410 0.9723 2.2959 H 1 LIG1 0.0577 28 H -0.2268 0.0329 -0.9186 H 1 LIG1 0.0654 29 H -1.0692 -2.1387 0.3663 H 1 LIG1 0.0724 30 H -0.0012 -1.6035 1.6303 H 1 LIG1 0.0724 31 H -4.5830 4.1113 0.8181 H 1 LIG1 0.0233 32 H -5.5207 2.8653 1.6171 H 1 LIG1 0.0233 33 H -3.9819 3.3815 2.3027 H 1 LIG1 0.0233 34 H -2.5185 3.6398 -0.3761 H 1 LIG1 0.0233 35 H -1.7400 2.7973 0.9594 H 1 LIG1 0.0233 36 H -1.8988 2.0236 -0.6174 H 1 LIG1 0.0233 37 H 2.9762 1.2688 0.5115 H 1 LIG1 0.0801 38 H 2.7449 0.3777 -0.9901 H 1 LIG1 0.0801 39 H 1.9469 -2.0915 -0.6239 H 1 LIG1 0.0584 40 H 0.3806 -2.5745 -1.2401 H 1 LIG1 0.0584 41 H -5.6151 0.8716 1.9909 H 1 LIG1 0.1190 42 H -4.9759 -0.6070 2.1403 H 1 LIG1 0.1190 43 H 1.4478 1.6359 -2.8282 H 1 LIG1 0.1030 44 H 1.5554 2.7983 1.9064 H 1 LIG1 0.1700 45 H 1.7178 -1.9631 -2.9107 H 1 LIG1 0.2095 46 H 0.3523 5.7313 3.5214 H 1 LIG1 0.1451 47 H 1.1078 4.2402 3.7213 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1226 -0.5909 -0.3390 O.3 1 LIG1 -0.3504 2 O -1.8164 -0.6721 0.5449 O.3 1 LIG1 -0.4609 3 O 1.2392 -0.3820 3.3088 O.3 1 LIG1 -0.3923 4 O -2.3040 0.4733 2.4675 O.2 1 LIG1 -0.2491 5 O -0.8591 5.4304 -2.3457 O.2 1 LIG1 -0.2633 6 N 1.2526 1.4576 -1.4289 N.ar 1 LIG1 -0.2922 7 N -4.9443 0.8956 1.4574 N.3 1 LIG1 -0.3182 8 N 1.1138 3.1859 0.3722 N.ar 1 LIG1 -0.3122 9 N 0.1514 2.6439 -3.0194 N.ar 1 LIG1 -0.2286 10 N -0.0042 5.2229 -0.1934 N.ar 1 LIG1 -0.1756 11 N 0.8912 4.8866 1.9467 N.pl3 1 LIG1 -0.3289 12 C -3.6015 1.7727 -0.4202 C.3 1 LIG1 -0.0211 13 C -3.8383 0.5835 0.5508 C.3 1 LIG1 0.1057 14 C 0.5937 -0.3941 0.9708 C.3 1 LIG1 0.1178 15 C -0.6550 -1.2903 1.0846 C.3 1 LIG1 0.1208 16 C -2.9492 2.9982 0.2479 C.3 1 LIG1 -0.0607 17 C -2.8187 1.3584 -1.6767 C.3 1 LIG1 -0.0607 18 C -2.5734 0.1381 1.3124 C.2 1 LIG1 0.3244 19 C 2.0046 0.3831 -0.8087 C.3 1 LIG1 0.1273 20 C 1.6467 -0.8017 2.0234 C.3 1 LIG1 0.0737 21 C 0.8879 2.6810 -0.8925 C.ar 1 LIG1 0.1480 22 C 0.2314 3.3902 -1.8468 C.ar 1 LIG1 0.1721 23 C 0.7784 1.5106 -2.6897 C.ar 1 LIG1 0.1001 24 C -0.2599 4.7639 -1.5042 C.ar 1 LIG1 0.3021 25 C 0.6369 4.4643 0.6603 C.ar 1 LIG1 0.1952 26 H -4.5817 2.0946 -0.7755 H 1 LIG1 0.0316 27 H -4.1707 -0.2627 -0.0517 H 1 LIG1 0.0577 28 H 0.3137 0.6493 1.1180 H 1 LIG1 0.0654 29 H -0.4826 -2.2347 0.5680 H 1 LIG1 0.0724 30 H -0.8418 -1.5530 2.1271 H 1 LIG1 0.0724 31 H -2.9215 3.8452 -0.4377 H 1 LIG1 0.0233 32 H -3.5068 3.3141 1.1298 H 1 LIG1 0.0233 33 H -1.9250 2.7931 0.5584 H 1 LIG1 0.0233 34 H -2.7593 2.1817 -2.3892 H 1 LIG1 0.0233 35 H -1.7992 1.0610 -1.4354 H 1 LIG1 0.0233 36 H -3.2989 0.5208 -2.1829 H 1 LIG1 0.0233 37 H 2.6546 0.7934 -0.0367 H 1 LIG1 0.0801 38 H 2.6324 -0.0707 -1.5761 H 1 LIG1 0.0801 39 H 1.8015 -1.8812 2.0192 H 1 LIG1 0.0584 40 H 2.6153 -0.3445 1.8282 H 1 LIG1 0.0584 41 H -5.7771 1.1618 0.9523 H 1 LIG1 0.1190 42 H -5.1952 0.0982 2.0242 H 1 LIG1 0.1190 43 H 0.9036 0.6977 -3.3899 H 1 LIG1 0.1030 44 H 1.6004 2.6176 1.0498 H 1 LIG1 0.1700 45 H 1.8853 -0.6641 3.9386 H 1 LIG1 0.2095 46 H 0.5980 5.7887 2.2930 H 1 LIG1 0.1451 47 H 1.3710 4.3348 2.6422 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE VALGANCICLOVIR 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0619 -0.5442 -0.9706 O.3 1 LIG1 -0.3504 2 O -1.4024 0.0533 0.5245 O.3 1 LIG1 -0.4609 3 O 2.0646 -1.3480 2.4248 O.3 1 LIG1 -0.3923 4 O -3.2195 -1.0923 1.3142 O.2 1 LIG1 -0.2491 5 O -1.8282 5.4054 -1.4136 O.2 1 LIG1 -0.2633 6 N 0.7555 1.6210 -1.7241 N.ar 1 LIG1 -0.2922 7 N -3.4440 1.5346 -0.8745 N.3 1 LIG1 -0.3182 8 N 1.0515 3.1186 0.2576 N.ar 1 LIG1 -0.3122 9 N -0.8666 2.8445 -2.7369 N.ar 1 LIG1 -0.2286 10 N -0.3412 5.0612 0.3400 N.ar 1 LIG1 -0.1756 11 N 1.1905 4.5962 2.0519 N.pl3 1 LIG1 -0.3289 12 C -2.9617 2.4233 1.3959 C.3 1 LIG1 -0.0211 13 C -3.4728 1.2190 0.5541 C.3 1 LIG1 0.1057 14 C 0.9197 -0.5415 0.4462 C.3 1 LIG1 0.1178 15 C -0.5037 -1.0155 0.7668 C.3 1 LIG1 0.1208 16 C -3.8475 3.6679 1.2002 C.3 1 LIG1 -0.0607 17 C -2.8448 2.1199 2.9036 C.3 1 LIG1 -0.0607 18 C -2.7024 -0.0803 0.8406 C.2 1 LIG1 0.3244 19 C 1.7221 0.5590 -1.5052 C.3 1 LIG1 0.1273 20 C 1.9938 -1.4796 1.0203 C.3 1 LIG1 0.0737 21 C 0.4876 2.7325 -0.9418 C.ar 1 LIG1 0.1480 22 C -0.4832 3.4624 -1.5501 C.ar 1 LIG1 0.1721 23 C -0.0913 1.7566 -2.7643 C.ar 1 LIG1 0.1001 24 C -0.9499 4.7238 -0.8888 C.ar 1 LIG1 0.3021 25 C 0.5877 4.2924 0.8509 C.ar 1 LIG1 0.1952 26 H -1.9610 2.6775 1.0478 H 1 LIG1 0.0316 27 H -4.5145 1.0476 0.8275 H 1 LIG1 0.0577 28 H 1.0600 0.4554 0.8664 H 1 LIG1 0.0654 29 H -0.7692 -1.8901 0.1715 H 1 LIG1 0.0724 30 H -0.5724 -1.2986 1.8182 H 1 LIG1 0.0724 31 H -3.4660 4.5138 1.7729 H 1 LIG1 0.0233 32 H -3.8815 3.9833 0.1575 H 1 LIG1 0.0233 33 H -4.8712 3.4806 1.5254 H 1 LIG1 0.0233 34 H -2.5346 3.0067 3.4570 H 1 LIG1 0.0233 35 H -3.7991 1.7901 3.3154 H 1 LIG1 0.0233 36 H -2.1040 1.3478 3.1121 H 1 LIG1 0.0233 37 H 2.5374 0.9107 -0.8708 H 1 LIG1 0.0801 38 H 2.1353 0.2762 -2.4738 H 1 LIG1 0.0801 39 H 1.7889 -2.5172 0.7542 H 1 LIG1 0.0584 40 H 2.9721 -1.2288 0.6094 H 1 LIG1 0.0584 41 H -3.9063 2.4103 -1.0730 H 1 LIG1 0.1190 42 H -3.9184 0.8301 -1.4208 H 1 LIG1 0.1190 43 H -0.1360 1.0393 -3.5705 H 1 LIG1 0.1030 44 H 1.7659 2.5395 0.6733 H 1 LIG1 0.1700 45 H 2.7313 -1.9341 2.7497 H 1 LIG1 0.2095 46 H 0.9505 5.4156 2.5911 H 1 LIG1 0.1451 47 H 1.9069 4.0343 2.4872 H 1 LIG1 0.1451 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 ar 11 6 23 ar 12 7 41 1 13 7 42 1 14 7 13 1 15 8 21 ar 16 8 25 ar 17 8 44 1 18 9 22 ar 19 9 23 ar 20 10 24 ar 21 10 25 ar 22 11 25 1 23 11 46 1 24 11 47 1 25 12 16 1 26 12 17 1 27 12 26 1 28 12 13 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 31 1 37 16 32 1 38 16 33 1 39 17 34 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 ar 47 22 24 ar 48 23 43 1 @MOLECULE ROSUVASTATIN 61 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4282 1.2014 0.1189 S.O2 1 LIG1 0.0446 2 F 4.4628 8.3414 0.9236 F 1 LIG1 -0.2055 3 O 1.8966 8.9215 -5.5409 O.3 1 LIG1 -0.3877 4 O 0.4988 11.4913 -6.0042 O.3 1 LIG1 -0.3912 5 O 1.8787 1.4440 0.0843 O.2 1 LIG1 -0.1552 6 O -0.0942 -0.1449 0.4005 O.2 1 LIG1 -0.1552 7 O -0.6571 13.9378 -3.4019 O.3 1 LIG1 -0.4806 8 O -1.6870 14.2010 -5.4421 O.2 1 LIG1 -0.2509 9 N -1.0320 3.2985 -2.9178 N.ar 1 LIG1 -0.2172 10 N -0.2001 1.6695 -1.4539 N.pl3 1 LIG1 -0.1777 11 N 0.7085 3.8151 -1.4073 N.ar 1 LIG1 -0.2125 12 C -2.0213 4.7955 -4.5384 C.3 1 LIG1 -0.0035 13 C -1.0065 4.5550 -3.4134 C.ar 1 LIG1 0.0566 14 C -0.1237 9.7286 -4.4563 C.3 1 LIG1 0.0034 15 C -0.1027 5.5310 -2.9049 C.ar 1 LIG1 0.0224 16 C 1.2209 8.9766 -4.3022 C.3 1 LIG1 0.0760 17 C -0.0029 11.2495 -4.7028 C.3 1 LIG1 0.0679 18 C 0.7558 5.0850 -1.8608 C.ar 1 LIG1 0.0835 19 C -0.0331 6.8975 -3.4598 C.2 1 LIG1 -0.0523 20 C 1.1017 7.5603 -3.7568 C.2 1 LIG1 -0.0551 21 C -3.2427 5.6058 -4.0737 C.3 1 LIG1 -0.0572 22 C -1.4064 5.3044 -5.8551 C.3 1 LIG1 -0.0572 23 C -1.3676 11.9588 -4.5572 C.3 1 LIG1 0.0708 24 C -0.1750 2.9778 -1.9460 C.ar 1 LIG1 0.2377 25 C 1.7198 5.9347 -1.1353 C.ar 1 LIG1 0.0013 26 C -0.7860 0.6259 -2.2958 C.3 1 LIG1 0.0261 27 C 1.2951 7.1075 -0.4707 C.ar 1 LIG1 -0.0498 28 C 3.0880 5.5850 -1.0803 C.ar 1 LIG1 -0.0498 29 C -1.2602 13.4858 -4.5387 C.2 1 LIG1 0.3072 30 C -0.3690 2.3786 1.2906 C.3 1 LIG1 0.0739 31 C 2.2156 7.9192 0.2202 C.ar 1 LIG1 -0.0258 32 C 4.0121 6.3930 -0.3895 C.ar 1 LIG1 -0.0258 33 C 3.5761 7.5624 0.2602 C.ar 1 LIG1 0.1234 34 H -2.4224 3.8130 -4.7957 H 1 LIG1 0.0359 35 H -0.7344 9.2641 -5.2322 H 1 LIG1 0.0318 36 H -0.6770 9.6091 -3.5242 H 1 LIG1 0.0318 37 H 1.8511 9.5279 -3.6034 H 1 LIG1 0.0638 38 H 0.7027 11.6678 -3.9835 H 1 LIG1 0.0599 39 H -0.9791 7.3873 -3.6139 H 1 LIG1 0.0622 40 H 2.0467 7.0599 -3.6040 H 1 LIG1 0.0598 41 H -3.9860 5.6776 -4.8681 H 1 LIG1 0.0236 42 H -3.7229 5.1267 -3.2200 H 1 LIG1 0.0236 43 H -2.9847 6.6206 -3.7783 H 1 LIG1 0.0236 44 H -2.1485 5.2922 -6.6537 H 1 LIG1 0.0236 45 H -1.0371 6.3257 -5.7869 H 1 LIG1 0.0236 46 H -0.5788 4.6684 -6.1703 H 1 LIG1 0.0236 47 H -2.0444 11.6527 -5.3562 H 1 LIG1 0.0403 48 H -1.8442 11.6577 -3.6235 H 1 LIG1 0.0403 49 H 2.7793 8.6191 -5.3916 H 1 LIG1 0.2102 50 H -0.0450 11.0359 -6.6286 H 1 LIG1 0.2098 51 H -0.5687 0.7872 -3.3526 H 1 LIG1 0.0447 52 H -0.3885 -0.3585 -2.0513 H 1 LIG1 0.0447 53 H -1.8679 0.5987 -2.1646 H 1 LIG1 0.0447 54 H 0.2526 7.3898 -0.4939 H 1 LIG1 0.0625 55 H 3.4330 4.6885 -1.5750 H 1 LIG1 0.0625 56 H -1.4515 2.3235 1.1808 H 1 LIG1 0.0482 57 H -0.0953 2.1065 2.3094 H 1 LIG1 0.0482 58 H -0.0311 3.3948 1.0939 H 1 LIG1 0.0482 59 H 1.8777 8.8149 0.7201 H 1 LIG1 0.0646 60 H 5.0552 6.1149 -0.3579 H 1 LIG1 0.0646 61 H -0.5918 14.8802 -3.3848 H 1 LIG1 0.2951 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 30 1 5 2 33 1 6 3 49 1 7 3 16 1 8 4 50 1 9 4 17 1 10 7 29 1 11 7 61 1 12 8 29 2 13 9 13 ar 14 9 24 ar 15 10 24 1 16 10 26 1 17 11 18 ar 18 11 24 ar 19 12 13 1 20 12 21 1 21 12 22 1 22 12 34 1 23 13 15 ar 24 14 16 1 25 14 17 1 26 14 35 1 27 14 36 1 28 15 18 ar 29 15 19 1 30 16 20 1 31 16 37 1 32 17 23 1 33 17 38 1 34 18 25 1 35 19 20 2 36 19 39 1 37 20 40 1 38 21 41 1 39 21 42 1 40 21 43 1 41 22 44 1 42 22 45 1 43 22 46 1 44 23 29 1 45 23 47 1 46 23 48 1 47 25 27 ar 48 25 28 ar 49 26 51 1 50 26 52 1 51 26 53 1 52 27 31 ar 53 27 54 1 54 28 32 ar 55 28 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 ar 60 31 59 1 61 32 33 ar 62 32 60 1 @MOLECULE ROSUVASTATIN 61 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7573 1.4530 0.2598 S.O2 1 LIG1 0.0446 2 F 2.8274 9.4423 0.7383 F 1 LIG1 -0.2055 3 O 1.0029 8.9956 -5.8497 O.3 1 LIG1 -0.3877 4 O -1.3711 11.4710 -4.3620 O.3 1 LIG1 -0.3912 5 O 2.0999 2.0467 0.3543 O.2 1 LIG1 -0.1552 6 O 0.5416 0.0412 0.6137 O.2 1 LIG1 -0.1552 7 O 1.2490 14.1522 -4.8251 O.3 1 LIG1 -0.4806 8 O -0.4483 14.7263 -3.3819 O.2 1 LIG1 -0.2509 9 N -0.7736 2.9078 -3.1001 N.ar 1 LIG1 -0.2172 10 N 0.2377 1.6416 -1.4081 N.pl3 1 LIG1 -0.1777 11 N 0.5912 3.9443 -1.4746 N.ar 1 LIG1 -0.2125 12 C -1.8867 3.9972 -4.9497 C.3 1 LIG1 -0.0035 13 C -0.9902 4.0940 -3.7091 C.ar 1 LIG1 0.0566 14 C 0.4194 9.9910 -3.7319 C.3 1 LIG1 0.0034 15 C -0.4171 5.2968 -3.2070 C.ar 1 LIG1 0.0224 16 C 0.1386 8.8599 -4.7411 C.3 1 LIG1 0.0760 17 C 0.0372 11.3999 -4.2287 C.3 1 LIG1 0.0679 18 C 0.3870 5.1514 -2.0414 C.ar 1 LIG1 0.0835 19 C -0.6063 6.5999 -3.8757 C.2 1 LIG1 -0.0523 20 C 0.3609 7.5066 -4.1005 C.2 1 LIG1 -0.0551 21 C -3.3112 4.5164 -4.6949 C.3 1 LIG1 -0.0572 22 C -1.2498 4.5457 -6.2395 C.3 1 LIG1 -0.0572 23 C 0.5130 12.4970 -3.2523 C.3 1 LIG1 0.0708 24 C 0.0084 2.8782 -2.0186 C.ar 1 LIG1 0.2377 25 C 1.0204 6.2645 -1.3082 C.ar 1 LIG1 0.0013 26 C 0.0307 0.4303 -2.2023 C.3 1 LIG1 0.0261 27 C 0.2435 7.3273 -0.7940 C.ar 1 LIG1 -0.0498 28 C 2.4182 6.2884 -1.1028 C.ar 1 LIG1 -0.0498 29 C 0.3655 13.9133 -3.8139 C.2 1 LIG1 0.3072 30 C -0.4394 2.4709 1.2220 C.3 1 LIG1 0.0739 31 C 0.8488 8.3976 -0.1073 C.ar 1 LIG1 -0.0258 32 C 3.0279 7.3559 -0.4152 C.ar 1 LIG1 -0.0258 33 C 2.2430 8.4132 0.0807 C.ar 1 LIG1 0.1234 34 H -2.0117 2.9307 -5.1478 H 1 LIG1 0.0359 35 H -0.1158 9.7884 -2.8028 H 1 LIG1 0.0318 36 H 1.4789 9.9721 -3.4712 H 1 LIG1 0.0318 37 H -0.8915 8.9212 -5.0946 H 1 LIG1 0.0638 38 H 0.4830 11.5672 -5.2102 H 1 LIG1 0.0599 39 H -1.6106 6.8462 -4.1802 H 1 LIG1 0.0622 40 H 1.3785 7.2901 -3.8093 H 1 LIG1 0.0598 41 H -3.9473 4.3482 -5.5643 H 1 LIG1 0.0236 42 H -3.7674 3.9970 -3.8516 H 1 LIG1 0.0236 43 H -3.3356 5.5818 -4.4761 H 1 LIG1 0.0236 44 H -1.8654 4.2996 -7.1050 H 1 LIG1 0.0236 45 H -1.1378 5.6279 -6.2318 H 1 LIG1 0.0236 46 H -0.2654 4.1071 -6.4049 H 1 LIG1 0.0236 47 H -0.0230 12.4251 -2.3048 H 1 LIG1 0.0403 48 H 1.5675 12.3481 -3.0168 H 1 LIG1 0.0403 49 H 0.7553 8.3594 -6.5033 H 1 LIG1 0.2102 50 H -1.7630 11.3511 -3.5104 H 1 LIG1 0.2098 51 H 0.3328 0.5693 -3.2413 H 1 LIG1 0.0447 52 H 0.6203 -0.4041 -1.8241 H 1 LIG1 0.0447 53 H -1.0203 0.1413 -2.1826 H 1 LIG1 0.0447 54 H -0.8276 7.3260 -0.9350 H 1 LIG1 0.0625 55 H 3.0300 5.4824 -1.4817 H 1 LIG1 0.0625 56 H -1.4546 2.1404 1.0049 H 1 LIG1 0.0482 57 H -0.2386 2.3455 2.2854 H 1 LIG1 0.0482 58 H -0.3329 3.5235 0.9646 H 1 LIG1 0.0482 59 H 0.2436 9.2067 0.2739 H 1 LIG1 0.0646 60 H 4.0980 7.3637 -0.2695 H 1 LIG1 0.0646 61 H 1.1636 15.0262 -5.1734 H 1 LIG1 0.2951 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 30 1 5 2 33 1 6 3 49 1 7 3 16 1 8 4 50 1 9 4 17 1 10 7 29 1 11 7 61 1 12 8 29 2 13 9 13 ar 14 9 24 ar 15 10 24 1 16 10 26 1 17 11 18 ar 18 11 24 ar 19 12 13 1 20 12 21 1 21 12 22 1 22 12 34 1 23 13 15 ar 24 14 16 1 25 14 17 1 26 14 35 1 27 14 36 1 28 15 18 ar 29 15 19 1 30 16 20 1 31 16 37 1 32 17 23 1 33 17 38 1 34 18 25 1 35 19 20 2 36 19 39 1 37 20 40 1 38 21 41 1 39 21 42 1 40 21 43 1 41 22 44 1 42 22 45 1 43 22 46 1 44 23 29 1 45 23 47 1 46 23 48 1 47 25 27 ar 48 25 28 ar 49 26 51 1 50 26 52 1 51 26 53 1 52 27 31 ar 53 27 54 1 54 28 32 ar 55 28 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 ar 60 31 59 1 61 32 33 ar 62 32 60 1 @MOLECULE ROSUVASTATIN 61 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3765 1.0482 -0.0720 S.O2 1 LIG1 0.0446 2 F 4.6700 8.0902 0.6736 F 1 LIG1 -0.2055 3 O 0.9935 8.9738 -5.3415 O.3 1 LIG1 -0.3877 4 O 0.8372 12.1421 -3.4933 O.3 1 LIG1 -0.3912 5 O 1.7248 1.2796 -0.6136 O.2 1 LIG1 -0.1552 6 O -0.1131 -0.3248 0.1279 O.2 1 LIG1 -0.1552 7 O -1.1871 13.6437 -6.2769 O.3 1 LIG1 -0.4806 8 O -1.2814 14.8649 -4.3300 O.2 1 LIG1 -0.2509 9 N -1.0972 3.2319 -3.0039 N.ar 1 LIG1 -0.2172 10 N -0.7553 1.8371 -1.1555 N.pl3 1 LIG1 -0.1777 11 N 0.4055 3.8498 -1.2873 N.ar 1 LIG1 -0.2125 12 C -1.6353 4.5218 -4.9766 C.3 1 LIG1 -0.0035 13 C -0.8417 4.3781 -3.6717 C.ar 1 LIG1 0.0566 14 C -0.4522 10.1280 -3.7889 C.3 1 LIG1 0.0034 15 C 0.0864 5.3345 -3.1694 C.ar 1 LIG1 0.0224 16 C 0.7230 9.1451 -3.9630 C.3 1 LIG1 0.0760 17 C -0.1776 11.5609 -4.2915 C.3 1 LIG1 0.0679 18 C 0.7023 4.9979 -1.9308 C.ar 1 LIG1 0.0835 19 C 0.3509 6.6094 -3.8661 C.2 1 LIG1 -0.0523 20 C 0.4289 7.8188 -3.2776 C.2 1 LIG1 -0.0551 21 C -2.4888 5.8003 -5.0674 C.3 1 LIG1 -0.0572 22 C -0.7772 4.2621 -6.2256 C.3 1 LIG1 -0.0572 23 C -1.4440 12.4410 -4.2169 C.3 1 LIG1 0.0708 24 C -0.4677 3.0154 -1.8473 C.ar 1 LIG1 0.2377 25 C 1.7369 5.8027 -1.2539 C.ar 1 LIG1 0.0013 26 C -2.0413 1.1855 -1.4002 C.3 1 LIG1 0.0261 27 C 1.5388 6.2655 0.0666 C.ar 1 LIG1 -0.0498 28 C 2.9501 6.1185 -1.9062 C.ar 1 LIG1 -0.0498 29 C -1.2903 13.7897 -4.9247 C.2 1 LIG1 0.3072 30 C 0.1738 1.9856 1.4974 C.3 1 LIG1 0.0739 31 C 2.5231 7.0355 0.7162 C.ar 1 LIG1 -0.0258 32 C 3.9369 6.8889 -1.2609 C.ar 1 LIG1 -0.0258 33 C 3.7231 7.3490 0.0515 C.ar 1 LIG1 0.1234 34 H -2.3692 3.7132 -4.9720 H 1 LIG1 0.0359 35 H -1.3216 9.7242 -4.3104 H 1 LIG1 0.0318 36 H -0.7338 10.1737 -2.7356 H 1 LIG1 0.0318 37 H 1.6188 9.5524 -3.4936 H 1 LIG1 0.0638 38 H 0.1771 11.5205 -5.3223 H 1 LIG1 0.0599 39 H 0.5090 6.5406 -4.9295 H 1 LIG1 0.0622 40 H 0.2683 7.8913 -2.2119 H 1 LIG1 0.0598 41 H -3.1499 5.7581 -5.9333 H 1 LIG1 0.0236 42 H -3.1170 5.9132 -4.1835 H 1 LIG1 0.0236 43 H -1.8927 6.7045 -5.1729 H 1 LIG1 0.0236 44 H -1.3892 4.2788 -7.1277 H 1 LIG1 0.0236 45 H 0.0102 5.0019 -6.3540 H 1 LIG1 0.0236 46 H -0.3020 3.2821 -6.1718 H 1 LIG1 0.0236 47 H -2.2815 11.9220 -4.6846 H 1 LIG1 0.0403 48 H -1.7308 12.6082 -3.1777 H 1 LIG1 0.0403 49 H 1.7709 8.4437 -5.4318 H 1 LIG1 0.2102 50 H 1.6385 11.6590 -3.6259 H 1 LIG1 0.2098 51 H -2.8369 1.9108 -1.5760 H 1 LIG1 0.0447 52 H -1.9724 0.5291 -2.2679 H 1 LIG1 0.0447 53 H -2.3526 0.5877 -0.5439 H 1 LIG1 0.0447 54 H 0.6208 6.0304 0.5854 H 1 LIG1 0.0625 55 H 3.1245 5.7685 -2.9133 H 1 LIG1 0.0625 56 H -0.8636 1.9259 1.8247 H 1 LIG1 0.0482 57 H 0.8210 1.5536 2.2598 H 1 LIG1 0.0482 58 H 0.4482 3.0282 1.3409 H 1 LIG1 0.0482 59 H 2.3575 7.3854 1.7245 H 1 LIG1 0.0646 60 H 4.8581 7.1258 -1.7725 H 1 LIG1 0.0646 61 H -1.0977 14.4743 -6.7181 H 1 LIG1 0.2951 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 30 1 5 2 33 1 6 3 49 1 7 3 16 1 8 4 50 1 9 4 17 1 10 7 29 1 11 7 61 1 12 8 29 2 13 9 13 ar 14 9 24 ar 15 10 24 1 16 10 26 1 17 11 18 ar 18 11 24 ar 19 12 13 1 20 12 21 1 21 12 22 1 22 12 34 1 23 13 15 ar 24 14 16 1 25 14 17 1 26 14 35 1 27 14 36 1 28 15 18 ar 29 15 19 1 30 16 20 1 31 16 37 1 32 17 23 1 33 17 38 1 34 18 25 1 35 19 20 2 36 19 39 1 37 20 40 1 38 21 41 1 39 21 42 1 40 21 43 1 41 22 44 1 42 22 45 1 43 22 46 1 44 23 29 1 45 23 47 1 46 23 48 1 47 25 27 ar 48 25 28 ar 49 26 51 1 50 26 52 1 51 26 53 1 52 27 31 ar 53 27 54 1 54 28 32 ar 55 28 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 ar 60 31 59 1 61 32 33 ar 62 32 60 1 @MOLECULE ROSUVASTATIN 61 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6144 1.4862 0.3245 S.O2 1 LIG1 0.0446 2 F 3.0590 9.3779 0.6325 F 1 LIG1 -0.2055 3 O 1.1515 8.8759 -5.9490 O.3 1 LIG1 -0.3877 4 O 1.2329 11.7265 -5.3424 O.3 1 LIG1 -0.3912 5 O 1.9843 2.0175 0.3969 O.2 1 LIG1 -0.1552 6 O 0.3356 0.0932 0.7078 O.2 1 LIG1 -0.1552 7 O -1.5167 13.7347 -3.7892 O.3 1 LIG1 -0.4806 8 O 0.5250 14.7881 -3.6753 O.2 1 LIG1 -0.2509 9 N -0.8741 2.9468 -3.0521 N.ar 1 LIG1 -0.2172 10 N 0.0897 1.6671 -1.3426 N.pl3 1 LIG1 -0.1777 11 N 0.5505 3.9489 -1.4565 N.ar 1 LIG1 -0.2125 12 C -1.9490 4.0519 -4.9150 C.3 1 LIG1 -0.0035 13 C -1.0393 4.1300 -3.6828 C.ar 1 LIG1 0.0566 14 C 0.6589 9.9475 -3.8286 C.3 1 LIG1 0.0034 15 C -0.4062 5.3137 -3.2084 C.ar 1 LIG1 0.0224 16 C 0.3091 8.8149 -4.8166 C.3 1 LIG1 0.0760 17 C 0.3161 11.3666 -4.3270 C.3 1 LIG1 0.0679 18 C 0.3990 5.1531 -2.0455 C.ar 1 LIG1 0.0835 19 C -0.5389 6.6114 -3.9006 C.2 1 LIG1 -0.0523 20 C 0.4699 7.4637 -4.1535 C.2 1 LIG1 -0.0551 21 C -3.3452 4.6431 -4.6606 C.3 1 LIG1 -0.0572 22 C -1.2969 4.5449 -6.2195 C.3 1 LIG1 -0.0572 23 C 0.3908 12.4087 -3.1899 C.3 1 LIG1 0.0708 24 C -0.0859 2.9012 -1.9756 C.ar 1 LIG1 0.2377 25 C 1.0895 6.2493 -1.3388 C.ar 1 LIG1 0.0013 26 C -0.1810 0.4518 -2.1113 C.3 1 LIG1 0.0261 27 C 0.3675 7.3586 -0.8428 C.ar 1 LIG1 -0.0498 28 C 2.4880 6.2103 -1.1410 C.ar 1 LIG1 -0.0498 29 C -0.1691 13.7784 -3.5822 C.2 1 LIG1 0.3072 30 C -0.5245 2.5777 1.2760 C.3 1 LIG1 0.0739 31 C 1.0276 8.4125 -0.1818 C.ar 1 LIG1 -0.0258 32 C 3.1523 7.2611 -0.4787 C.ar 1 LIG1 -0.0258 33 C 2.4220 8.3650 -0.0009 C.ar 1 LIG1 0.1234 34 H -2.1259 2.9889 -5.0914 H 1 LIG1 0.0359 35 H 0.0921 9.7688 -2.9138 H 1 LIG1 0.0318 36 H 1.7096 9.8906 -3.5384 H 1 LIG1 0.0318 37 H -0.7238 8.9260 -5.1499 H 1 LIG1 0.0638 38 H -0.6877 11.3571 -4.7542 H 1 LIG1 0.0599 39 H -1.5335 6.9015 -4.1982 H 1 LIG1 0.0622 40 H 1.4787 7.2010 -3.8693 H 1 LIG1 0.0598 41 H -3.9954 4.4886 -5.5221 H 1 LIG1 0.0236 42 H -3.8189 4.1625 -3.8040 H 1 LIG1 0.0236 43 H -3.3172 5.7126 -4.4628 H 1 LIG1 0.0236 44 H -1.9301 4.3118 -7.0759 H 1 LIG1 0.0236 45 H -1.1338 5.6205 -6.2335 H 1 LIG1 0.0236 46 H -0.3356 4.0571 -6.3831 H 1 LIG1 0.0236 47 H -0.1809 12.0594 -2.3293 H 1 LIG1 0.0403 48 H 1.4199 12.5228 -2.8460 H 1 LIG1 0.0403 49 H 0.9039 8.1850 -6.5450 H 1 LIG1 0.2102 50 H 1.3022 10.9975 -5.9435 H 1 LIG1 0.2098 51 H 0.1189 0.5561 -3.1549 H 1 LIG1 0.0447 52 H 0.3713 -0.4023 -1.7209 H 1 LIG1 0.0447 53 H -1.2444 0.2137 -2.0783 H 1 LIG1 0.0447 54 H -0.7032 7.4060 -0.9783 H 1 LIG1 0.0625 55 H 3.0582 5.3683 -1.5060 H 1 LIG1 0.0625 56 H -1.5560 2.2915 1.0734 H 1 LIG1 0.0482 57 H -0.3206 2.4633 2.3400 H 1 LIG1 0.0482 58 H -0.3709 3.6190 0.9973 H 1 LIG1 0.0482 59 H 0.4642 9.2576 0.1853 H 1 LIG1 0.0646 60 H 4.2224 7.2205 -0.3384 H 1 LIG1 0.0646 61 H -1.8667 14.5796 -4.0260 H 1 LIG1 0.2951 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 30 1 5 2 33 1 6 3 49 1 7 3 16 1 8 4 50 1 9 4 17 1 10 7 29 1 11 7 61 1 12 8 29 2 13 9 13 ar 14 9 24 ar 15 10 24 1 16 10 26 1 17 11 18 ar 18 11 24 ar 19 12 13 1 20 12 21 1 21 12 22 1 22 12 34 1 23 13 15 ar 24 14 16 1 25 14 17 1 26 14 35 1 27 14 36 1 28 15 18 ar 29 15 19 1 30 16 20 1 31 16 37 1 32 17 23 1 33 17 38 1 34 18 25 1 35 19 20 2 36 19 39 1 37 20 40 1 38 21 41 1 39 21 42 1 40 21 43 1 41 22 44 1 42 22 45 1 43 22 46 1 44 23 29 1 45 23 47 1 46 23 48 1 47 25 27 ar 48 25 28 ar 49 26 51 1 50 26 52 1 51 26 53 1 52 27 31 ar 53 27 54 1 54 28 32 ar 55 28 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 ar 60 31 59 1 61 32 33 ar 62 32 60 1 @MOLECULE TADALAFIL 48 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2560 -7.8936 -0.9644 O.2 1 LIG1 -0.2735 2 O -2.3830 -2.7302 -2.0266 O.2 1 LIG1 -0.2738 3 O 0.6263 1.2692 0.2623 O.3 1 LIG1 -0.4526 4 O 2.6129 0.4086 -0.4795 O.3 1 LIG1 -0.4526 5 N -1.8026 -4.2808 -0.4646 N.am 1 LIG1 -0.2758 6 N -1.5528 -3.1043 3.1871 N.ar 1 LIG1 -0.3560 7 N -1.9229 -6.3406 -2.4710 N.am 1 LIG1 -0.2942 8 C -1.7574 -5.7201 -0.0828 C.3 1 LIG1 0.1074 9 C -1.5988 -3.2304 0.5743 C.3 1 LIG1 0.0925 10 C -0.8880 -6.0302 1.1593 C.3 1 LIG1 0.0019 11 C -1.4282 -3.7719 1.9806 C.ar 1 LIG1 0.0456 12 C -1.0755 -5.0416 2.2525 C.ar 1 LIG1 -0.0147 13 C -1.6149 -6.7437 -1.2226 C.2 1 LIG1 0.2366 14 C -0.9777 -5.1780 3.6999 C.ar 1 LIG1 0.0032 15 C -2.1690 -3.9021 -1.7144 C.2 1 LIG1 0.2344 16 C -0.4254 -2.3018 0.2651 C.ar 1 LIG1 -0.0175 17 C -2.2950 -4.9650 -2.8156 C.3 1 LIG1 0.0910 18 C -1.2917 -3.9126 4.2753 C.ar 1 LIG1 0.0470 19 C -0.6605 -6.2312 4.5900 C.ar 1 LIG1 -0.0523 20 C -0.5717 -0.9052 0.4512 C.ar 1 LIG1 -0.0108 21 C 0.8135 -2.8300 -0.1904 C.ar 1 LIG1 -0.0527 22 C -1.2898 -3.6966 5.6647 C.ar 1 LIG1 -0.0378 23 C -1.8605 -7.2847 -3.5872 C.3 1 LIG1 0.0037 24 C 0.5285 -0.0810 0.1648 C.ar 1 LIG1 0.1666 25 C -0.6558 -6.0281 5.9858 C.ar 1 LIG1 -0.0611 26 C 1.9058 -1.9789 -0.4717 C.ar 1 LIG1 -0.0158 27 C -0.9692 -4.7640 6.5237 C.ar 1 LIG1 -0.0598 28 C 1.7259 -0.5996 -0.2821 C.ar 1 LIG1 0.1662 29 C 1.9326 1.5897 -0.1414 C.3 1 LIG1 0.2332 30 H -2.7795 -5.8971 0.2570 H 1 LIG1 0.0600 31 H -2.5096 -2.6290 0.6063 H 1 LIG1 0.0616 32 H -1.1262 -7.0209 1.5486 H 1 LIG1 0.0337 33 H 0.1694 -6.0418 0.8929 H 1 LIG1 0.0337 34 H -1.7985 -2.1259 3.2365 H 1 LIG1 0.1657 35 H -1.6826 -4.6399 -3.6580 H 1 LIG1 0.0560 36 H -3.3285 -4.9666 -3.1641 H 1 LIG1 0.0560 37 H -1.5006 -0.4793 0.8006 H 1 LIG1 0.0659 38 H -0.4178 -7.2060 4.1934 H 1 LIG1 0.0624 39 H 0.9300 -3.8955 -0.3238 H 1 LIG1 0.0622 40 H -1.5315 -2.7243 6.0680 H 1 LIG1 0.0638 41 H -2.2071 -6.8342 -4.5181 H 1 LIG1 0.0429 42 H -0.8362 -7.6256 -3.7443 H 1 LIG1 0.0429 43 H -2.4864 -8.1573 -3.3941 H 1 LIG1 0.0429 44 H -0.4101 -6.8466 6.6463 H 1 LIG1 0.0618 45 H 2.8484 -2.3753 -0.8190 H 1 LIG1 0.0655 46 H -0.9636 -4.6146 7.5934 H 1 LIG1 0.0618 47 H 1.8954 2.2508 -1.0079 H 1 LIG1 0.1166 48 H 2.4545 2.0915 0.6741 H 1 LIG1 0.1166 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 8 1 8 5 9 1 9 5 15 am 10 6 11 ar 11 6 18 ar 12 6 34 1 13 7 13 am 14 7 17 1 15 7 23 1 16 8 10 1 17 8 13 1 18 8 30 1 19 9 11 1 20 9 16 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 12 ar 26 12 14 ar 27 14 18 ar 28 14 19 ar 29 15 17 1 30 16 20 ar 31 16 21 ar 32 17 35 1 33 17 36 1 34 18 22 ar 35 19 25 ar 36 19 38 1 37 20 24 ar 38 20 37 1 39 21 26 ar 40 21 39 1 41 22 27 ar 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 28 ar 47 25 27 ar 48 25 44 1 49 26 28 ar 50 26 45 1 51 27 46 1 52 29 47 1 53 29 48 1 @MOLECULE TADALAFIL 48 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0988 -7.9356 -1.0379 O.2 1 LIG1 -0.2735 2 O -2.6327 -2.8314 -1.8969 O.2 1 LIG1 -0.2738 3 O 0.4226 1.3698 0.4399 O.3 1 LIG1 -0.4526 4 O 2.3736 0.7197 -0.5642 O.3 1 LIG1 -0.4526 5 N -1.6926 -4.3282 -0.4654 N.am 1 LIG1 -0.2758 6 N -1.0909 -3.1305 3.1481 N.ar 1 LIG1 -0.3560 7 N -2.0123 -6.4049 -2.4301 N.am 1 LIG1 -0.2942 8 C -1.1489 -5.6904 -0.2128 C.3 1 LIG1 0.1074 9 C -1.4838 -3.2776 0.5690 C.3 1 LIG1 0.0925 10 C -1.4445 -6.1879 1.2231 C.3 1 LIG1 0.0019 11 C -1.2815 -3.8302 1.9682 C.ar 1 LIG1 0.0456 12 C -1.2776 -5.1437 2.2709 C.ar 1 LIG1 -0.0147 13 C -1.4315 -6.7725 -1.2710 C.2 1 LIG1 0.2366 14 C -1.0723 -5.2684 3.7085 C.ar 1 LIG1 0.0032 15 C -2.2481 -3.9749 -1.6499 C.2 1 LIG1 0.2344 16 C -0.3962 -2.2580 0.2254 C.ar 1 LIG1 -0.0175 17 C -2.4336 -5.0370 -2.7405 C.3 1 LIG1 0.0910 18 C -0.9541 -3.9545 4.2462 C.ar 1 LIG1 0.0470 19 C -0.9710 -6.3485 4.6171 C.ar 1 LIG1 -0.0523 20 C -0.6082 -0.8940 0.5465 C.ar 1 LIG1 -0.0108 21 C 0.8213 -2.6533 -0.3947 C.ar 1 LIG1 -0.0527 22 C -0.7458 -3.7173 5.6164 C.ar 1 LIG1 -0.0378 23 C -2.2717 -7.4010 -3.4705 C.3 1 LIG1 0.0037 24 C 0.4017 0.0289 0.2312 C.ar 1 LIG1 0.1666 25 C -0.7624 -6.1251 5.9940 C.ar 1 LIG1 -0.0611 26 C 1.8226 -1.7047 -0.7025 C.ar 1 LIG1 -0.0158 27 C -0.6498 -4.8127 6.4944 C.ar 1 LIG1 -0.0598 28 C 1.5772 -0.3627 -0.3734 C.ar 1 LIG1 0.1662 29 C 1.6577 1.8165 -0.0575 C.3 1 LIG1 0.2332 30 H -0.0677 -5.5654 -0.2611 H 1 LIG1 0.0600 31 H -2.4236 -2.7270 0.6488 H 1 LIG1 0.0616 32 H -2.4682 -6.5583 1.2913 H 1 LIG1 0.0337 33 H -0.7917 -7.0260 1.4708 H 1 LIG1 0.0337 34 H -1.0535 -2.1214 3.1717 H 1 LIG1 0.1657 35 H -1.8913 -4.7033 -3.6261 H 1 LIG1 0.0560 36 H -3.4905 -5.0537 -3.0101 H 1 LIG1 0.0560 37 H -1.5213 -0.5649 1.0203 H 1 LIG1 0.0659 38 H -1.0547 -7.3605 4.2491 H 1 LIG1 0.0624 39 H 1.0012 -3.6876 -0.6398 H 1 LIG1 0.0622 40 H -0.6606 -2.7078 5.9906 H 1 LIG1 0.0638 41 H -2.7231 -6.9534 -4.3568 H 1 LIG1 0.0429 42 H -1.3449 -7.8845 -3.7830 H 1 LIG1 0.0429 43 H -2.9537 -8.1704 -3.1057 H 1 LIG1 0.0429 44 H -0.6884 -6.9651 6.6689 H 1 LIG1 0.0618 45 H 2.7475 -2.0020 -1.1741 H 1 LIG1 0.0655 46 H -0.4899 -4.6477 7.5498 H 1 LIG1 0.0618 47 H 1.4901 2.5427 -0.8535 H 1 LIG1 0.1166 48 H 2.2273 2.2852 0.7456 H 1 LIG1 0.1166 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 8 1 8 5 9 1 9 5 15 am 10 6 11 ar 11 6 18 ar 12 6 34 1 13 7 13 am 14 7 17 1 15 7 23 1 16 8 10 1 17 8 13 1 18 8 30 1 19 9 11 1 20 9 16 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 12 ar 26 12 14 ar 27 14 18 ar 28 14 19 ar 29 15 17 1 30 16 20 ar 31 16 21 ar 32 17 35 1 33 17 36 1 34 18 22 ar 35 19 25 ar 36 19 38 1 37 20 24 ar 38 20 37 1 39 21 26 ar 40 21 39 1 41 22 27 ar 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 28 ar 47 25 27 ar 48 25 44 1 49 26 28 ar 50 26 45 1 51 27 46 1 52 29 47 1 53 29 48 1 @MOLECULE TADALAFIL 48 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.5620 -6.9452 -0.9258 O.2 1 LIG1 -0.2735 2 O 1.0179 -4.3288 -2.0762 O.2 1 LIG1 -0.2738 3 O 1.9247 0.7680 0.2963 O.3 1 LIG1 -0.4526 4 O 0.0023 1.6777 -0.5490 O.3 1 LIG1 -0.4526 5 N -0.5888 -4.7778 -0.5302 N.am 1 LIG1 -0.2758 6 N 0.0796 -3.5684 3.0677 N.ar 1 LIG1 -0.3560 7 N -1.9479 -6.4541 -2.4323 N.am 1 LIG1 -0.2942 8 C -1.9055 -5.3830 -0.1910 C.3 1 LIG1 0.1074 9 C 0.0682 -3.8980 0.4757 C.3 1 LIG1 0.0925 10 C -1.9336 -5.9735 1.2399 C.3 1 LIG1 0.0019 11 C -0.3572 -4.1809 1.9049 C.ar 1 LIG1 0.0456 12 C -1.2503 -5.1274 2.2564 C.ar 1 LIG1 -0.0147 13 C -2.5331 -6.3365 -1.2241 C.2 1 LIG1 0.2366 14 C -1.3778 -5.1017 3.7082 C.ar 1 LIG1 0.0032 15 C -0.0335 -4.8875 -1.7614 C.2 1 LIG1 0.2344 16 C -0.0268 -2.4026 0.1668 C.ar 1 LIG1 -0.0175 17 C -0.7191 -5.7584 -2.8212 C.3 1 LIG1 0.0910 18 C -0.5098 -4.0861 4.2026 C.ar 1 LIG1 0.0470 19 C -2.1337 -5.8245 4.6614 C.ar 1 LIG1 -0.0523 20 C 1.0967 -1.5768 0.4204 C.ar 1 LIG1 -0.0108 21 C -1.2187 -1.8276 -0.3545 C.ar 1 LIG1 -0.0527 22 C -0.3930 -3.7971 5.5738 C.ar 1 LIG1 -0.0378 23 C -2.5311 -7.3299 -3.4494 C.3 1 LIG1 0.0037 24 C 0.9921 -0.2055 0.1383 C.ar 1 LIG1 0.1666 25 C -2.0260 -5.5452 6.0398 C.ar 1 LIG1 -0.0611 26 C -1.2987 -0.4439 -0.6307 C.ar 1 LIG1 -0.0158 27 C -1.1579 -4.5338 6.4968 C.ar 1 LIG1 -0.0598 28 C -0.1660 0.3427 -0.3706 C.ar 1 LIG1 0.1662 29 C 1.3144 1.9575 -0.1339 C.3 1 LIG1 0.2332 30 H -2.5958 -4.5404 -0.1721 H 1 LIG1 0.0600 31 H 1.1289 -4.1577 0.4721 H 1 LIG1 0.0616 32 H -2.9647 -6.1262 1.5617 H 1 LIG1 0.0337 33 H -1.4536 -6.9528 1.2539 H 1 LIG1 0.0337 34 H 0.7556 -2.8181 3.0558 H 1 LIG1 0.1657 35 H 0.0056 -6.5002 -3.1597 H 1 LIG1 0.0560 36 H -0.9409 -5.1244 -3.6808 H 1 LIG1 0.0560 37 H 2.0140 -1.9847 0.8189 H 1 LIG1 0.0659 38 H -2.8040 -6.6025 4.3270 H 1 LIG1 0.0624 39 H -2.0844 -2.4404 -0.5471 H 1 LIG1 0.0622 40 H 0.2750 -3.0199 5.9146 H 1 LIG1 0.0638 41 H -1.9627 -7.3052 -4.3800 H 1 LIG1 0.0429 42 H -2.5505 -8.3640 -3.1021 H 1 LIG1 0.0429 43 H -3.5532 -7.0269 -3.6812 H 1 LIG1 0.0429 44 H -2.6129 -6.1100 6.7491 H 1 LIG1 0.0618 45 H -2.2020 -0.0049 -1.0274 H 1 LIG1 0.0655 46 H -1.0798 -4.3244 7.5535 H 1 LIG1 0.0618 47 H 1.2930 2.6750 0.6870 H 1 LIG1 0.1166 48 H 1.8794 2.3776 -0.9667 H 1 LIG1 0.1166 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 8 1 8 5 9 1 9 5 15 am 10 6 11 ar 11 6 18 ar 12 6 34 1 13 7 13 am 14 7 17 1 15 7 23 1 16 8 10 1 17 8 13 1 18 8 30 1 19 9 11 1 20 9 16 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 12 ar 26 12 14 ar 27 14 18 ar 28 14 19 ar 29 15 17 1 30 16 20 ar 31 16 21 ar 32 17 35 1 33 17 36 1 34 18 22 ar 35 19 25 ar 36 19 38 1 37 20 24 ar 38 20 37 1 39 21 26 ar 40 21 39 1 41 22 27 ar 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 28 ar 47 25 27 ar 48 25 44 1 49 26 28 ar 50 26 45 1 51 27 46 1 52 29 47 1 53 29 48 1 @MOLECULE TADALAFIL 48 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.5152 -6.9570 -0.8512 O.2 1 LIG1 -0.2735 2 O 0.8760 -4.1357 -2.1992 O.2 1 LIG1 -0.2738 3 O 1.8129 0.7685 0.1161 O.3 1 LIG1 -0.4526 4 O -0.2404 1.6018 -0.4560 O.3 1 LIG1 -0.4526 5 N -0.5166 -4.8328 -0.5391 N.am 1 LIG1 -0.2758 6 N 0.4274 -3.8996 3.0691 N.ar 1 LIG1 -0.3560 7 N -2.0565 -6.3210 -2.4619 N.am 1 LIG1 -0.2942 8 C -1.5470 -5.8132 -0.0958 C.3 1 LIG1 0.1074 9 C 0.1708 -3.9724 0.4665 C.3 1 LIG1 0.0925 10 C -2.2790 -5.4310 1.2130 C.3 1 LIG1 0.0019 11 C -0.2278 -4.2546 1.9023 C.ar 1 LIG1 0.0456 12 C -1.3594 -4.8945 2.2494 C.ar 1 LIG1 -0.0147 13 C -2.4638 -6.4055 -1.1802 C.2 1 LIG1 0.2366 14 C -1.4149 -4.9466 3.7045 C.ar 1 LIG1 0.0032 15 C -0.0861 -4.8072 -1.8251 C.2 1 LIG1 0.2344 16 C -0.0058 -2.4787 0.1975 C.ar 1 LIG1 -0.0175 17 C -0.8413 -5.6196 -2.8872 C.3 1 LIG1 0.0910 18 C -0.2489 -4.2976 4.2048 C.ar 1 LIG1 0.0470 19 C -2.3202 -5.4720 4.6567 C.ar 1 LIG1 -0.0523 20 C 1.1076 -1.6110 0.3152 C.ar 1 LIG1 -0.0108 21 C -1.2797 -1.9532 -0.1525 C.ar 1 LIG1 -0.0527 22 C 0.0096 -4.1710 5.5811 C.ar 1 LIG1 -0.0378 23 C -2.8590 -6.9154 -3.5313 C.3 1 LIG1 0.0037 24 C 0.9091 -0.2430 0.0684 C.ar 1 LIG1 0.1666 25 C -2.0724 -5.3525 6.0400 C.ar 1 LIG1 -0.0611 26 C -1.4532 -0.5721 -0.3959 C.ar 1 LIG1 -0.0158 27 C -0.9106 -4.7034 6.5031 C.ar 1 LIG1 -0.0598 28 C -0.3284 0.2594 -0.2761 C.ar 1 LIG1 0.1662 29 C 1.1023 1.9342 -0.2131 C.3 1 LIG1 0.2332 30 H -0.9364 -6.6741 0.1825 H 1 LIG1 0.0600 31 H 1.2365 -4.2042 0.4131 H 1 LIG1 0.0616 32 H -3.0432 -4.6779 1.0180 H 1 LIG1 0.0337 33 H -2.7913 -6.3007 1.6264 H 1 LIG1 0.0337 34 H 1.3009 -3.3927 3.0614 H 1 LIG1 0.1657 35 H -0.1498 -6.3534 -3.3031 H 1 LIG1 0.0560 36 H -1.0993 -4.9389 -3.6999 H 1 LIG1 0.0560 37 H 2.0847 -1.9842 0.5843 H 1 LIG1 0.0659 38 H -3.2154 -5.9722 4.3178 H 1 LIG1 0.0624 39 H -2.1319 -2.6118 -0.2335 H 1 LIG1 0.0622 40 H 0.9028 -3.6720 5.9268 H 1 LIG1 0.0638 41 H -2.3669 -6.8312 -4.5011 H 1 LIG1 0.0429 42 H -3.0320 -7.9763 -3.3441 H 1 LIG1 0.0429 43 H -3.8271 -6.4182 -3.6059 H 1 LIG1 0.0429 44 H -2.7778 -5.7608 6.7488 H 1 LIG1 0.0618 45 H -2.4185 -0.1685 -0.6631 H 1 LIG1 0.0655 46 H -0.7265 -4.6147 7.5636 H 1 LIG1 0.0618 47 H 1.1595 2.6429 0.6136 H 1 LIG1 0.1166 48 H 1.5344 2.3854 -1.1069 H 1 LIG1 0.1166 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 8 1 8 5 9 1 9 5 15 am 10 6 11 ar 11 6 18 ar 12 6 34 1 13 7 13 am 14 7 17 1 15 7 23 1 16 8 10 1 17 8 13 1 18 8 30 1 19 9 11 1 20 9 16 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 12 ar 26 12 14 ar 27 14 18 ar 28 14 19 ar 29 15 17 1 30 16 20 ar 31 16 21 ar 32 17 35 1 33 17 36 1 34 18 22 ar 35 19 25 ar 36 19 38 1 37 20 24 ar 38 20 37 1 39 21 26 ar 40 21 39 1 41 22 27 ar 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 28 ar 47 25 27 ar 48 25 44 1 49 26 28 ar 50 26 45 1 51 27 46 1 52 29 47 1 53 29 48 1 @MOLECULE PALONOSETRON 46 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.5306 -0.2387 -1.5474 O.2 1 LIG1 -0.2700 2 N 2.5287 -1.5583 0.7099 N.3 1 LIG1 -0.3005 3 N 0.1399 -1.6715 -2.2031 N.am 1 LIG1 -0.2924 4 C 1.1720 0.2065 -0.6649 C.3 1 LIG1 -0.0189 5 C 1.2941 -1.1416 -1.4312 C.3 1 LIG1 0.0419 6 C 1.8883 -2.1982 -0.4516 C.3 1 LIG1 0.0178 7 C 0.5674 -0.0290 0.7396 C.3 1 LIG1 -0.0356 8 C 2.6207 0.6725 -0.4195 C.3 1 LIG1 -0.0356 9 C 1.4710 -0.9893 1.5555 C.3 1 LIG1 -0.0007 10 C 3.4192 -0.4704 0.2705 C.3 1 LIG1 -0.0007 11 C -0.2654 -2.8673 -4.3765 C.3 1 LIG1 0.0009 12 C 0.5116 -2.8215 -3.0490 C.3 1 LIG1 0.0222 13 C -1.7718 -2.7902 -4.1207 C.ar 1 LIG1 -0.0275 14 C 0.1730 -4.0531 -5.2390 C.3 1 LIG1 -0.0444 15 C -1.1393 -1.2057 -2.1983 C.2 1 LIG1 0.2472 16 C -2.1427 -1.9620 -3.0334 C.ar 1 LIG1 0.0406 17 C -0.7181 -4.1470 -6.4665 C.3 1 LIG1 -0.0485 18 C -2.7065 -3.4883 -4.9347 C.ar 1 LIG1 -0.0431 19 C -2.1617 -4.3984 -6.0340 C.3 1 LIG1 -0.0274 20 C -3.5327 -1.8441 -2.7917 C.ar 1 LIG1 -0.0493 21 C -4.0743 -3.3387 -4.6413 C.ar 1 LIG1 -0.0583 22 C -4.4863 -2.5181 -3.5777 C.ar 1 LIG1 -0.0608 23 H 0.6353 0.9689 -1.2291 H 1 LIG1 0.0320 24 H 2.0470 -0.9552 -2.1996 H 1 LIG1 0.0516 25 H 2.6239 -2.8121 -0.9723 H 1 LIG1 0.0445 26 H 1.1137 -2.8803 -0.0972 H 1 LIG1 0.0445 27 H 0.4580 0.9174 1.2701 H 1 LIG1 0.0281 28 H -0.4329 -0.4533 0.6746 H 1 LIG1 0.0281 29 H 3.1046 0.9581 -1.3542 H 1 LIG1 0.0281 30 H 2.6249 1.5647 0.2081 H 1 LIG1 0.0281 31 H 0.8728 -1.7936 1.9855 H 1 LIG1 0.0427 32 H 1.9272 -0.4616 2.3942 H 1 LIG1 0.0427 33 H 3.9696 -0.0790 1.1269 H 1 LIG1 0.0427 34 H 4.1627 -0.8794 -0.4148 H 1 LIG1 0.0427 35 H -0.0183 -1.9616 -4.9336 H 1 LIG1 0.0364 36 H 1.5804 -2.8255 -3.2678 H 1 LIG1 0.0471 37 H 0.3149 -3.7312 -2.4794 H 1 LIG1 0.0471 38 H 1.2175 -3.9432 -5.5325 H 1 LIG1 0.0272 39 H 0.1027 -4.9809 -4.6691 H 1 LIG1 0.0272 40 H -0.6568 -3.2185 -7.0359 H 1 LIG1 0.0269 41 H -0.3798 -4.9441 -7.1292 H 1 LIG1 0.0269 42 H -2.8162 -4.3241 -6.9030 H 1 LIG1 0.0313 43 H -2.2526 -5.4243 -5.6751 H 1 LIG1 0.0313 44 H -3.8851 -1.2207 -1.9826 H 1 LIG1 0.0625 45 H -4.8124 -3.8619 -5.2313 H 1 LIG1 0.0620 46 H -5.5384 -2.4071 -3.3602 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 6 1 3 2 9 1 4 2 10 1 5 3 12 1 6 3 15 am 7 3 5 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 12 1 27 11 13 1 28 11 14 1 29 11 35 1 30 12 36 1 31 12 37 1 32 13 16 ar 33 13 18 ar 34 14 17 1 35 14 38 1 36 14 39 1 37 15 16 1 38 16 20 ar 39 17 19 1 40 17 40 1 41 17 41 1 42 18 19 1 43 18 21 ar 44 19 42 1 45 19 43 1 46 20 22 ar 47 20 44 1 48 21 22 ar 49 21 45 1 50 22 46 1 @MOLECULE PALONOSETRON 46 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.3132 0.0532 -1.9051 O.2 1 LIG1 -0.2700 2 N 3.2752 -0.6414 -0.7650 N.3 1 LIG1 -0.3005 3 N -0.1402 -1.9127 -1.7701 N.am 1 LIG1 -0.2924 4 C 0.8150 -0.2450 0.0336 C.3 1 LIG1 -0.0189 5 C 0.9389 -1.5401 -0.8198 C.3 1 LIG1 0.0419 6 C 2.3537 -1.5477 -1.4722 C.3 1 LIG1 0.0178 7 C 1.7677 -0.4580 1.2269 C.3 1 LIG1 -0.0356 8 C 1.3883 0.9738 -0.7320 C.3 1 LIG1 -0.0356 9 C 3.1794 -0.8398 0.6924 C.3 1 LIG1 -0.0007 10 C 2.8811 0.7381 -1.0757 C.3 1 LIG1 -0.0007 11 C -0.4484 -3.5558 -3.6285 C.3 1 LIG1 0.0009 12 C -0.0951 -3.3356 -2.1486 C.3 1 LIG1 0.0222 13 C -1.8000 -2.9190 -3.9586 C.ar 1 LIG1 -0.0275 14 C -0.3313 -5.0306 -4.0181 C.3 1 LIG1 -0.0444 15 C -1.1310 -1.1127 -2.2494 C.2 1 LIG1 0.2472 16 C -2.0827 -1.7244 -3.2498 C.ar 1 LIG1 0.0406 17 C -0.8078 -5.2142 -5.4494 C.3 1 LIG1 -0.0485 18 C -2.6796 -3.4928 -4.9185 C.ar 1 LIG1 -0.0431 19 C -2.2810 -4.8234 -5.5554 C.3 1 LIG1 -0.0274 20 C -3.3152 -1.1000 -3.5601 C.ar 1 LIG1 -0.0493 21 C -3.8921 -2.8291 -5.1797 C.ar 1 LIG1 -0.0583 22 C -4.2074 -1.6368 -4.5072 C.ar 1 LIG1 -0.0608 23 H -0.1996 -0.0720 0.3928 H 1 LIG1 0.0320 24 H 0.9200 -2.3579 -0.0959 H 1 LIG1 0.0516 25 H 2.3007 -1.2583 -2.5231 H 1 LIG1 0.0445 26 H 2.7678 -2.5561 -1.4507 H 1 LIG1 0.0445 27 H 1.8264 0.4517 1.8260 H 1 LIG1 0.0281 28 H 1.3946 -1.2356 1.8944 H 1 LIG1 0.0281 29 H 0.8440 1.1640 -1.6542 H 1 LIG1 0.0281 30 H 1.2854 1.8797 -0.1338 H 1 LIG1 0.0281 31 H 3.4000 -1.8836 0.9199 H 1 LIG1 0.0427 32 H 3.9435 -0.2454 1.1946 H 1 LIG1 0.0427 33 H 3.5145 1.4279 -0.5163 H 1 LIG1 0.0427 34 H 3.0604 0.9418 -2.1322 H 1 LIG1 0.0427 35 H 0.2852 -3.0104 -4.2253 H 1 LIG1 0.0364 36 H 0.8830 -3.7739 -1.9486 H 1 LIG1 0.0471 37 H -0.8015 -3.8750 -1.5154 H 1 LIG1 0.0471 38 H 0.6997 -5.3701 -3.9131 H 1 LIG1 0.0272 39 H -0.9356 -5.6475 -3.3512 H 1 LIG1 0.0272 40 H -0.2097 -4.5918 -6.1165 H 1 LIG1 0.0269 41 H -0.6677 -6.2456 -5.7744 H 1 LIG1 0.0269 42 H -2.5749 -4.8083 -6.6054 H 1 LIG1 0.0313 43 H -2.8881 -5.5971 -5.0840 H 1 LIG1 0.0313 44 H -3.5921 -0.1817 -3.0626 H 1 LIG1 0.0625 45 H -4.5892 -3.2414 -5.8943 H 1 LIG1 0.0620 46 H -5.1400 -1.1328 -4.7139 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 6 1 3 2 9 1 4 2 10 1 5 3 12 1 6 3 15 am 7 3 5 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 12 1 27 11 13 1 28 11 14 1 29 11 35 1 30 12 36 1 31 12 37 1 32 13 16 ar 33 13 18 ar 34 14 17 1 35 14 38 1 36 14 39 1 37 15 16 1 38 16 20 ar 39 17 19 1 40 17 40 1 41 17 41 1 42 18 19 1 43 18 21 ar 44 19 42 1 45 19 43 1 46 20 22 ar 47 20 44 1 48 21 22 ar 49 21 45 1 50 22 46 1 @MOLECULE PALONOSETRON 46 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.6496 -0.4898 -1.2401 O.2 1 LIG1 -0.2700 2 N 2.6283 -1.6940 0.5135 N.3 1 LIG1 -0.3005 3 N 0.1173 -1.4908 -2.3059 N.am 1 LIG1 -0.2924 4 C 1.0663 0.1560 -0.4791 C.3 1 LIG1 -0.0189 5 C 1.2559 -1.0272 -1.4717 C.3 1 LIG1 0.0419 6 C 1.9591 -2.1860 -0.7034 C.3 1 LIG1 0.0178 7 C 0.5713 -0.3556 0.8969 C.3 1 LIG1 -0.0356 8 C 2.4874 0.6960 -0.2225 C.3 1 LIG1 -0.0356 9 C 1.5911 -1.3571 1.4961 C.3 1 LIG1 -0.0007 10 C 3.4088 -0.4787 0.2196 C.3 1 LIG1 -0.0007 11 C -0.3866 -3.4561 -3.7783 C.3 1 LIG1 0.0009 12 C 0.5538 -2.2757 -3.4742 C.3 1 LIG1 0.0222 13 C -1.8324 -2.9568 -3.9142 C.ar 1 LIG1 -0.0275 14 C 0.1594 -4.3256 -4.9364 C.3 1 LIG1 -0.0444 15 C -1.2035 -1.2246 -2.1190 C.2 1 LIG1 0.2472 16 C -2.1729 -1.8588 -3.0862 C.ar 1 LIG1 0.0406 17 C -0.7742 -4.4156 -6.1375 C.3 1 LIG1 -0.0485 18 C -2.7440 -3.5703 -4.8124 C.ar 1 LIG1 -0.0431 19 C -2.1896 -4.7067 -5.6521 C.3 1 LIG1 -0.0274 20 C -3.5087 -1.3984 -3.1904 C.ar 1 LIG1 -0.0493 21 C -4.0572 -3.0719 -4.8784 C.ar 1 LIG1 -0.0583 22 C -4.4384 -1.9895 -4.0677 C.ar 1 LIG1 -0.0608 23 H 0.4339 0.9473 -0.8819 H 1 LIG1 0.0320 24 H 1.9691 -0.6610 -2.2137 H 1 LIG1 0.0516 25 H 2.7020 -2.6607 -1.3449 H 1 LIG1 0.0445 26 H 1.2442 -2.9642 -0.4311 H 1 LIG1 0.0445 27 H 0.4275 0.4802 1.5825 H 1 LIG1 0.0281 28 H -0.3963 -0.8466 0.8212 H 1 LIG1 0.0281 29 H 2.8923 1.1777 -1.1133 H 1 LIG1 0.0281 30 H 2.4618 1.4647 0.5511 H 1 LIG1 0.0281 31 H 1.0811 -2.2660 1.8176 H 1 LIG1 0.0427 32 H 2.0615 -0.9358 2.3856 H 1 LIG1 0.0427 33 H 3.9858 -0.1916 1.0994 H 1 LIG1 0.0427 34 H 4.1323 -0.7070 -0.5641 H 1 LIG1 0.0427 35 H -0.3886 -4.0920 -2.8911 H 1 LIG1 0.0364 36 H 0.5936 -1.6061 -4.3350 H 1 LIG1 0.0471 37 H 1.5675 -2.6547 -3.3408 H 1 LIG1 0.0471 38 H 1.1442 -3.9872 -5.2607 H 1 LIG1 0.0272 39 H 0.3160 -5.3365 -4.5571 H 1 LIG1 0.0272 40 H -0.7578 -3.4820 -6.7016 H 1 LIG1 0.0269 41 H -0.4346 -5.1999 -6.8147 H 1 LIG1 0.0269 42 H -2.8444 -4.8608 -6.5104 H 1 LIG1 0.0313 43 H -2.2165 -5.6283 -5.0693 H 1 LIG1 0.0313 44 H -3.8387 -0.5684 -2.5825 H 1 LIG1 0.0625 45 H -4.7727 -3.5158 -5.5550 H 1 LIG1 0.0620 46 H -5.4474 -1.6078 -4.1192 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 6 1 3 2 9 1 4 2 10 1 5 3 12 1 6 3 15 am 7 3 5 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 12 1 27 11 13 1 28 11 14 1 29 11 35 1 30 12 36 1 31 12 37 1 32 13 16 ar 33 13 18 ar 34 14 17 1 35 14 38 1 36 14 39 1 37 15 16 1 38 16 20 ar 39 17 19 1 40 17 40 1 41 17 41 1 42 18 19 1 43 18 21 ar 44 19 42 1 45 19 43 1 46 20 22 ar 47 20 44 1 48 21 22 ar 49 21 45 1 50 22 46 1 @MOLECULE PALONOSETRON 46 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.5217 -0.1862 -1.6072 O.2 1 LIG1 -0.2700 2 N 3.2283 -0.4250 -0.7484 N.3 1 LIG1 -0.3005 3 N -0.0298 -1.9037 -1.9288 N.am 1 LIG1 -0.2924 4 C 0.7617 -0.4466 0.1230 C.3 1 LIG1 -0.0189 5 C 1.0083 -1.5774 -0.9163 C.3 1 LIG1 0.0419 6 C 2.4081 -1.3403 -1.5595 C.3 1 LIG1 0.0178 7 C 1.7666 -0.7080 1.2622 C.3 1 LIG1 -0.0356 8 C 1.1568 0.9245 -0.4746 C.3 1 LIG1 -0.0356 9 C 3.1990 -0.8285 0.6678 C.3 1 LIG1 -0.0007 10 C 2.6570 0.9229 -0.8668 C.3 1 LIG1 -0.0007 11 C -0.9827 -3.9497 -3.0441 C.3 1 LIG1 0.0009 12 C 0.2762 -3.1459 -2.6658 C.3 1 LIG1 0.0222 13 C -1.9710 -3.0461 -3.7946 C.ar 1 LIG1 -0.0275 14 C -0.6194 -5.2911 -3.7213 C.3 1 LIG1 -0.0444 15 C -1.1661 -1.2040 -2.1985 C.2 1 LIG1 0.2472 16 C -2.0176 -1.7077 -3.3361 C.ar 1 LIG1 0.0406 17 C -1.0704 -5.3841 -5.1732 C.3 1 LIG1 -0.0485 18 C -2.7639 -3.5337 -4.8661 C.ar 1 LIG1 -0.0431 19 C -2.5386 -4.9819 -5.2634 C.3 1 LIG1 -0.0274 20 C -2.9417 -0.8596 -3.9933 C.ar 1 LIG1 -0.0493 21 C -3.6613 -2.6479 -5.4892 C.ar 1 LIG1 -0.0583 22 C -3.7526 -1.3157 -5.0506 C.ar 1 LIG1 -0.0608 23 H -0.2515 -0.4518 0.5245 H 1 LIG1 0.0320 24 H 1.0771 -2.4896 -0.3204 H 1 LIG1 0.0516 25 H 2.3103 -0.9293 -2.5657 H 1 LIG1 0.0445 26 H 2.9317 -2.2911 -1.6654 H 1 LIG1 0.0445 27 H 1.7290 0.1059 1.9876 H 1 LIG1 0.0281 28 H 1.5098 -1.6145 1.8115 H 1 LIG1 0.0281 29 H 0.5603 1.1599 -1.3542 H 1 LIG1 0.0281 30 H 0.9619 1.7223 0.2426 H 1 LIG1 0.0281 31 H 3.5566 -1.8559 0.7486 H 1 LIG1 0.0427 32 H 3.8947 -0.2126 1.2388 H 1 LIG1 0.0427 33 H 3.2176 1.6075 -0.2288 H 1 LIG1 0.0427 34 H 2.7785 1.2842 -1.8888 H 1 LIG1 0.0427 35 H -1.4814 -4.2059 -2.1075 H 1 LIG1 0.0364 36 H 0.8210 -2.8755 -3.5718 H 1 LIG1 0.0471 37 H 0.9435 -3.7883 -2.0894 H 1 LIG1 0.0471 38 H 0.4474 -5.5038 -3.6434 H 1 LIG1 0.0272 39 H -1.1120 -6.0940 -3.1708 H 1 LIG1 0.0272 40 H -0.4623 -4.7332 -5.8030 H 1 LIG1 0.0269 41 H -0.9320 -6.4010 -5.5417 H 1 LIG1 0.0269 42 H -2.8913 -5.1229 -6.2856 H 1 LIG1 0.0313 43 H -3.1534 -5.6233 -4.6308 H 1 LIG1 0.0313 44 H -3.0345 0.1720 -3.6854 H 1 LIG1 0.0625 45 H -4.2775 -2.9879 -6.3085 H 1 LIG1 0.0620 46 H -4.4431 -0.6377 -5.5302 H 1 LIG1 0.0618 @BOND 1 1 15 2 2 2 6 1 3 2 9 1 4 2 10 1 5 3 12 1 6 3 15 am 7 3 5 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 24 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 12 1 27 11 13 1 28 11 14 1 29 11 35 1 30 12 36 1 31 12 37 1 32 13 16 ar 33 13 18 ar 34 14 17 1 35 14 38 1 36 14 39 1 37 15 16 1 38 16 20 ar 39 17 19 1 40 17 40 1 41 17 41 1 42 18 19 1 43 18 21 ar 44 19 42 1 45 19 43 1 46 20 22 ar 47 20 44 1 48 21 22 ar 49 21 45 1 50 22 46 1 @MOLECULE MEMANTINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0949 1.6581 0.1334 C.3 1 LIG1 0.0177 2 C 2.2754 1.6853 -1.1548 C.3 1 LIG1 -0.0296 3 C 0.8044 -0.4039 -1.1547 C.3 1 LIG1 -0.0296 4 C 0.0562 1.6852 -2.3777 C.3 1 LIG1 -0.0384 5 C 0.0952 0.1138 0.1209 C.3 1 LIG1 -0.0294 6 C 1.5489 2.1785 0.1208 C.3 1 LIG1 -0.0294 7 C 2.2567 0.1359 -1.1703 C.3 1 LIG1 -0.0421 8 C -0.6572 2.1876 -1.1062 C.3 1 LIG1 -0.0319 9 C 1.5092 2.2037 -2.3967 C.3 1 LIG1 -0.0446 10 C 0.0579 0.1425 -2.3966 C.3 1 LIG1 -0.0446 11 N -0.5715 2.1274 1.3330 N.3 1 LIG1 -0.3246 12 C 0.8089 -1.9422 -1.1723 C.3 1 LIG1 -0.0595 13 C 3.7251 2.1996 -1.1726 C.3 1 LIG1 -0.0595 14 H -0.4708 2.0562 -3.2574 H 1 LIG1 0.0302 15 H 0.5980 -0.2691 1.0106 H 1 LIG1 0.0288 16 H -0.9276 -0.2643 0.1602 H 1 LIG1 0.0288 17 H 1.5601 3.2690 0.1599 H 1 LIG1 0.0288 18 H 2.0790 1.8343 1.0104 H 1 LIG1 0.0288 19 H 2.7803 -0.2327 -2.0539 H 1 LIG1 0.0276 20 H 2.8062 -0.2509 -0.3106 H 1 LIG1 0.0276 21 H -1.6942 1.8483 -1.1016 H 1 LIG1 0.0286 22 H -0.6874 3.2782 -1.1017 H 1 LIG1 0.0286 23 H 1.5141 3.2945 -2.4177 H 1 LIG1 0.0273 24 H 2.0067 1.8789 -3.3117 H 1 LIG1 0.0273 25 H 0.5314 -0.2165 -3.3116 H 1 LIG1 0.0273 26 H -0.9673 -0.2299 -2.4174 H 1 LIG1 0.0273 27 H -0.5999 3.1367 1.3277 H 1 LIG1 0.1187 28 H -1.5313 1.8139 1.3278 H 1 LIG1 0.1187 29 H 1.3050 -2.3269 -2.0640 H 1 LIG1 0.0235 30 H 1.3310 -2.3469 -0.3047 H 1 LIG1 0.0235 31 H -0.2057 -2.3417 -1.1618 H 1 LIG1 0.0235 32 H 4.2544 1.8622 -2.0643 H 1 LIG1 0.0235 33 H 3.7591 3.2895 -1.1622 H 1 LIG1 0.0235 34 H 4.2822 1.8447 -0.3050 H 1 LIG1 0.0235 @BOND 1 1 5 1 2 1 6 1 3 1 8 1 4 1 11 1 5 2 6 1 6 2 7 1 7 2 13 1 8 2 9 1 9 3 5 1 10 3 12 1 11 3 10 1 12 3 7 1 13 4 8 1 14 4 9 1 15 4 10 1 16 4 14 1 17 5 15 1 18 5 16 1 19 6 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE MEMANTINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0966 1.6351 0.1124 C.3 1 LIG1 0.0177 2 C 0.7886 -0.4202 -1.1131 C.3 1 LIG1 -0.0296 3 C 2.2723 1.7160 -1.0976 C.3 1 LIG1 -0.0296 4 C 0.1256 1.6338 -2.5372 C.3 1 LIG1 -0.0384 5 C 1.5389 2.1572 0.1822 C.3 1 LIG1 -0.0294 6 C 0.1099 0.1004 0.1671 C.3 1 LIG1 -0.0294 7 C 2.2411 0.1548 -1.1710 C.3 1 LIG1 -0.0421 8 C -0.5743 2.1097 -1.2039 C.3 1 LIG1 -0.0319 9 C -0.0643 0.0826 -2.3193 C.3 1 LIG1 -0.0446 10 C 1.5110 2.3516 -2.3025 C.3 1 LIG1 -0.0446 11 N -0.6493 2.1450 1.2473 N.3 1 LIG1 -0.3246 12 C 3.7266 2.2176 -1.0656 C.3 1 LIG1 -0.0595 13 C 0.8264 -1.9585 -1.0957 C.3 1 LIG1 -0.0595 14 H 0.9212 1.0851 -3.0180 H 1 LIG1 0.0302 15 H 1.5472 3.2453 0.2680 H 1 LIG1 0.0288 16 H 2.0462 1.7746 1.0694 H 1 LIG1 0.0288 17 H 0.6399 -0.2502 1.0543 H 1 LIG1 0.0288 18 H -0.9069 -0.2894 0.2413 H 1 LIG1 0.0288 19 H 2.8244 -0.2563 -0.3455 H 1 LIG1 0.0276 20 H 2.7374 -0.1833 -2.0819 H 1 LIG1 0.0276 21 H -1.6195 1.7950 -1.2088 H 1 LIG1 0.0286 22 H -0.6443 3.1990 -1.1976 H 1 LIG1 0.0286 23 H 0.1285 -0.5489 -3.2022 H 1 LIG1 0.0273 24 H -1.1166 -0.1436 -2.1367 H 1 LIG1 0.0273 25 H 1.3538 3.4147 -2.1098 H 1 LIG1 0.0273 26 H 2.1760 2.4009 -3.1804 H 1 LIG1 0.0273 27 H -1.5886 1.7754 1.2248 H 1 LIG1 0.1187 28 H -0.2299 1.8096 2.1023 H 1 LIG1 0.1187 29 H 4.2706 1.9124 -1.9600 H 1 LIG1 0.0235 30 H 3.7697 3.3058 -1.0087 H 1 LIG1 0.0235 31 H 4.2643 1.8214 -0.2035 H 1 LIG1 0.0235 32 H 1.3088 -2.3528 -1.9906 H 1 LIG1 0.0235 33 H 1.3793 -2.3323 -0.2333 H 1 LIG1 0.0235 34 H -0.1786 -2.3796 -1.0502 H 1 LIG1 0.0235 @BOND 1 1 5 1 2 1 6 1 3 1 8 1 4 1 11 1 5 2 6 1 6 2 7 1 7 2 13 1 8 2 9 1 9 3 5 1 10 3 12 1 11 3 10 1 12 3 7 1 13 4 8 1 14 4 9 1 15 4 10 1 16 4 14 1 17 5 15 1 18 5 16 1 19 6 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE MEMANTINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1155 1.6448 0.1260 C.3 1 LIG1 0.0177 2 C 2.2779 1.7118 -1.1084 C.3 1 LIG1 -0.0296 3 C 0.7802 -0.4150 -1.1067 C.3 1 LIG1 -0.0296 4 C 0.1151 1.6430 -2.5240 C.3 1 LIG1 -0.0384 5 C 0.1188 0.1103 0.1805 C.3 1 LIG1 -0.0294 6 C 1.5614 2.1589 0.1788 C.3 1 LIG1 -0.0294 7 C 2.2357 0.1507 -1.1804 C.3 1 LIG1 -0.0421 8 C -0.5667 2.1242 -1.1831 C.3 1 LIG1 -0.0319 9 C 1.5078 2.3516 -2.3054 C.3 1 LIG1 -0.0446 10 C -0.0826 0.0931 -2.3036 C.3 1 LIG1 -0.0446 11 N -0.6147 2.1599 1.2688 N.3 1 LIG1 -0.3246 12 C 0.8083 -1.9534 -1.0892 C.3 1 LIG1 -0.0595 13 C 3.7358 2.2038 -1.0925 C.3 1 LIG1 -0.0595 14 H 0.9016 1.0887 -3.0132 H 1 LIG1 0.0302 15 H 0.6557 -0.2424 1.0627 H 1 LIG1 0.0288 16 H -0.8997 -0.2724 0.2666 H 1 LIG1 0.0288 17 H 1.5786 3.2468 0.2638 H 1 LIG1 0.0288 18 H 2.0751 1.7732 1.0611 H 1 LIG1 0.0288 19 H 2.7202 -0.1912 -2.0963 H 1 LIG1 0.0276 20 H 2.8249 -0.2635 -0.3608 H 1 LIG1 0.0276 21 H -1.6138 1.8159 -1.1769 H 1 LIG1 0.0286 22 H -0.6294 3.2139 -1.1780 H 1 LIG1 0.0286 23 H 1.3601 3.4159 -2.1120 H 1 LIG1 0.0273 24 H 2.1635 2.3957 -3.1906 H 1 LIG1 0.0273 25 H 0.0962 -0.5400 -3.1883 H 1 LIG1 0.0273 26 H -1.1343 -0.1262 -2.1092 H 1 LIG1 0.0273 27 H -0.6417 3.1682 1.2229 H 1 LIG1 0.1187 28 H -1.5731 1.8455 1.2240 H 1 LIG1 0.1187 29 H 1.2785 -2.3512 -1.9890 H 1 LIG1 0.0235 30 H 1.3681 -2.3304 -0.2326 H 1 LIG1 0.0235 31 H -0.1988 -2.3680 -1.0325 H 1 LIG1 0.0235 32 H 4.2681 1.8942 -1.9924 H 1 LIG1 0.0235 33 H 3.7868 3.2917 -1.0370 H 1 LIG1 0.0235 34 H 4.2800 1.8047 -0.2359 H 1 LIG1 0.0235 @BOND 1 1 5 1 2 1 6 1 3 1 8 1 4 1 11 1 5 2 6 1 6 2 7 1 7 2 13 1 8 2 9 1 9 3 5 1 10 3 12 1 11 3 10 1 12 3 7 1 13 4 8 1 14 4 9 1 15 4 10 1 16 4 14 1 17 5 15 1 18 5 16 1 19 6 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE MEMANTINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1185 1.5767 0.1870 C.3 1 LIG1 0.0177 2 C 0.8314 -0.4473 -1.1583 C.3 1 LIG1 -0.0296 3 C 2.2744 1.6613 -1.1395 C.3 1 LIG1 -0.0296 4 C 0.0334 1.6574 -2.3218 C.3 1 LIG1 -0.0384 5 C 1.5650 2.1170 0.1595 C.3 1 LIG1 -0.0294 6 C 0.1390 0.0332 0.1408 C.3 1 LIG1 -0.0294 7 C 2.2760 0.1125 -1.1884 C.3 1 LIG1 -0.0421 8 C -0.6631 2.1225 -1.0270 C.3 1 LIG1 -0.0319 9 C 0.0552 0.1156 -2.3743 C.3 1 LIG1 -0.0446 10 C 1.4788 2.1959 -2.3557 C.3 1 LIG1 -0.0446 11 N -0.5320 2.0110 1.4083 N.3 1 LIG1 -0.3246 12 C 3.7166 2.1956 -1.1722 C.3 1 LIG1 -0.0595 13 C 0.8559 -1.9846 -1.2096 C.3 1 LIG1 -0.0595 14 H -0.5145 2.0400 -3.1836 H 1 LIG1 0.0302 15 H 1.5625 3.2064 0.2222 H 1 LIG1 0.0288 16 H 2.1158 1.7609 1.0317 H 1 LIG1 0.0288 17 H 0.6630 -0.3619 1.0127 H 1 LIG1 0.0288 18 H -0.8779 -0.3596 0.1903 H 1 LIG1 0.0288 19 H 2.8462 -0.2852 -0.3474 H 1 LIG1 0.0276 20 H 2.7880 -0.2298 -2.0891 H 1 LIG1 0.0276 21 H -1.6953 1.7692 -1.0111 H 1 LIG1 0.0286 22 H -0.7077 3.2123 -0.9982 H 1 LIG1 0.0286 23 H 0.5164 -0.2171 -3.3053 H 1 LIG1 0.0273 24 H -0.9653 -0.2701 -2.3848 H 1 LIG1 0.0273 25 H 1.4689 3.2868 -2.3530 H 1 LIG1 0.0273 26 H 1.9638 1.8977 -3.2864 H 1 LIG1 0.0273 27 H -0.5737 3.0196 1.4255 H 1 LIG1 0.1187 28 H -1.4874 1.6846 1.4136 H 1 LIG1 0.1187 29 H 4.2340 1.8847 -2.0804 H 1 LIG1 0.0235 30 H 3.7364 3.2854 -1.1387 H 1 LIG1 0.0235 31 H 4.2942 1.8296 -0.3227 H 1 LIG1 0.0235 32 H 1.3406 -2.3432 -2.1182 H 1 LIG1 0.0235 33 H 1.3991 -2.4007 -0.3605 H 1 LIG1 0.0235 34 H -0.1529 -2.3979 -1.1895 H 1 LIG1 0.0235 @BOND 1 1 5 1 2 1 6 1 3 1 8 1 4 1 11 1 5 2 6 1 6 2 7 1 7 2 13 1 8 2 9 1 9 3 5 1 10 3 12 1 11 3 10 1 12 3 7 1 13 4 8 1 14 4 9 1 15 4 10 1 16 4 14 1 17 5 15 1 18 5 16 1 19 6 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE EMTRICITABINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.3568 2.4647 -0.4081 S.3 1 LIG1 -0.1230 2 F 1.3631 -4.5215 -2.1767 F 1 LIG1 -0.2004 3 O 1.7839 0.9574 -0.6905 O.3 1 LIG1 -0.3397 4 O 3.3603 2.9696 0.9401 O.3 1 LIG1 -0.3916 5 O 1.6135 0.6753 -3.5298 O.2 1 LIG1 -0.2444 6 N 1.1006 -0.9151 -1.9237 N.ar 1 LIG1 -0.2690 7 N 1.8833 -1.4948 -4.0996 N.ar 1 LIG1 -0.1754 8 N 2.1977 -3.6709 -4.7415 N.pl3 1 LIG1 -0.3407 9 C 0.7399 0.0599 -0.8998 C.3 1 LIG1 0.1499 10 C -0.5228 0.8780 -1.2454 C.3 1 LIG1 0.0418 11 C 1.2960 1.9941 0.1438 C.3 1 LIG1 0.1297 12 C 2.2662 3.1822 0.0727 C.3 1 LIG1 0.0798 13 C 1.0624 -2.2654 -1.6049 C.ar 1 LIG1 0.0505 14 C 1.5376 -0.5104 -3.2113 C.ar 1 LIG1 0.3523 15 C 1.4120 -3.2168 -2.4971 C.ar 1 LIG1 0.1790 16 C 1.8390 -2.7798 -3.8068 C.ar 1 LIG1 0.1586 17 H 0.5913 -0.4646 0.0464 H 1 LIG1 0.0848 18 H -1.4164 0.3424 -0.9248 H 1 LIG1 0.0421 19 H -0.5993 1.0621 -2.3159 H 1 LIG1 0.0421 20 H 1.2046 1.6295 1.1688 H 1 LIG1 0.0736 21 H 2.6132 3.3483 -0.9478 H 1 LIG1 0.0592 22 H 1.7687 4.0964 0.3981 H 1 LIG1 0.0592 23 H 0.7410 -2.5853 -0.6240 H 1 LIG1 0.0842 24 H 3.9469 3.7073 0.8711 H 1 LIG1 0.2095 25 H 2.4957 -3.3513 -5.6516 H 1 LIG1 0.1438 26 H 2.1700 -4.6581 -4.5297 H 1 LIG1 0.1438 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 9 1 5 3 11 1 6 4 12 1 7 4 24 1 8 5 14 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 8 16 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 15 ar 26 13 23 1 27 15 16 ar @MOLECULE EMTRICITABINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.3144 3.3049 -1.4114 S.3 1 LIG1 -0.1230 2 F 3.6592 -3.2488 -3.8713 F 1 LIG1 -0.2004 3 O 1.8453 0.9067 -0.4538 O.3 1 LIG1 -0.3397 4 O 0.5408 1.7203 2.1603 O.3 1 LIG1 -0.3916 5 O -0.4092 -0.4238 -1.7853 O.2 1 LIG1 -0.2444 6 N 1.8388 -0.5105 -2.3433 N.ar 1 LIG1 -0.2690 7 N 0.3400 -2.3182 -2.7575 N.ar 1 LIG1 -0.1754 8 N 1.0280 -4.2758 -3.7276 N.pl3 1 LIG1 -0.3407 9 C 2.1557 0.8150 -1.8178 C.3 1 LIG1 0.1499 10 C 1.4771 1.9673 -2.5912 C.3 1 LIG1 0.0418 11 C 0.9927 2.0152 -0.1984 C.3 1 LIG1 0.1297 12 C 1.2431 2.5185 1.2308 C.3 1 LIG1 0.0798 13 C 2.8665 -1.2760 -2.8779 C.ar 1 LIG1 0.0505 14 C 0.5299 -1.0522 -2.2689 C.ar 1 LIG1 0.3523 15 C 2.6547 -2.5230 -3.3505 C.ar 1 LIG1 0.1790 16 C 1.3099 -3.0459 -3.2753 C.ar 1 LIG1 0.1586 17 H 3.2369 0.9546 -1.8557 H 1 LIG1 0.0848 18 H 0.4825 1.6822 -2.9319 H 1 LIG1 0.0421 19 H 2.0716 2.2525 -3.4592 H 1 LIG1 0.0421 20 H -0.0486 1.7143 -0.3202 H 1 LIG1 0.0736 21 H 2.3080 2.5305 1.4653 H 1 LIG1 0.0592 22 H 0.8764 3.5396 1.3406 H 1 LIG1 0.0592 23 H 3.8706 -0.8803 -2.9323 H 1 LIG1 0.0842 24 H 0.7067 2.0522 3.0293 H 1 LIG1 0.2095 25 H 0.0841 -4.6288 -3.6669 H 1 LIG1 0.1438 26 H 1.7623 -4.8442 -4.1252 H 1 LIG1 0.1438 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 9 1 5 3 11 1 6 4 12 1 7 4 24 1 8 5 14 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 8 16 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 15 ar 26 13 23 1 27 15 16 ar @MOLECULE EMTRICITABINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.1177 2.3885 0.1149 S.3 1 LIG1 -0.1230 2 F 1.8124 -2.3157 -5.4229 F 1 LIG1 -0.2004 3 O 1.0542 1.2778 -1.0927 O.3 1 LIG1 -0.3397 4 O -0.7328 2.3063 1.1311 O.3 1 LIG1 -0.3916 5 O 1.6024 -1.4404 -0.1244 O.2 1 LIG1 -0.2444 6 N 1.9577 -0.5754 -2.2452 N.ar 1 LIG1 -0.2690 7 N 1.4471 -2.8728 -1.8620 N.ar 1 LIG1 -0.1754 8 N 1.2600 -4.3832 -3.5738 N.pl3 1 LIG1 -0.3407 9 C 2.1693 0.7974 -1.7934 C.3 1 LIG1 0.1499 10 C 3.4454 0.9803 -0.9421 C.3 1 LIG1 0.0418 11 C 1.4295 1.7699 0.1871 C.3 1 LIG1 0.1297 12 C 0.4477 2.8747 0.6044 C.3 1 LIG1 0.0798 13 C 1.9909 -0.8384 -3.6082 C.ar 1 LIG1 0.0505 14 C 1.6647 -1.6256 -1.3379 C.ar 1 LIG1 0.3523 15 C 1.7700 -2.0760 -4.1008 C.ar 1 LIG1 0.1790 16 C 1.4872 -3.1306 -3.1544 C.ar 1 LIG1 0.1586 17 H 2.2344 1.4453 -2.6685 H 1 LIG1 0.0848 18 H 4.3157 1.1363 -1.5795 H 1 LIG1 0.0421 19 H 3.6287 0.1098 -0.3134 H 1 LIG1 0.0421 20 H 1.4182 0.9553 0.9125 H 1 LIG1 0.0736 21 H 0.8863 3.4921 1.3891 H 1 LIG1 0.0592 22 H 0.2142 3.5335 -0.2326 H 1 LIG1 0.0592 23 H 2.2033 -0.0464 -4.3120 H 1 LIG1 0.0842 24 H -1.3171 3.0045 1.3844 H 1 LIG1 0.2095 25 H 1.0618 -5.1095 -2.9012 H 1 LIG1 0.1438 26 H 1.2862 -4.5936 -4.5614 H 1 LIG1 0.1438 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 9 1 5 3 11 1 6 4 12 1 7 4 24 1 8 5 14 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 8 16 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 15 ar 26 13 23 1 27 15 16 ar @MOLECULE EMTRICITABINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.9255 3.2283 -1.2731 S.3 1 LIG1 -0.1230 2 F 3.5292 -3.8060 -2.9585 F 1 LIG1 -0.2004 3 O 1.2690 0.8003 -0.4932 O.3 1 LIG1 -0.3397 4 O 0.2363 1.9644 2.1089 O.3 1 LIG1 -0.3916 5 O -0.1827 0.0811 -2.8481 O.2 1 LIG1 -0.2444 6 N 1.9302 -0.6375 -2.2223 N.ar 1 LIG1 -0.2690 7 N 0.4620 -1.9690 -3.5468 N.ar 1 LIG1 -0.1754 8 N 1.0397 -4.0622 -4.2757 N.pl3 1 LIG1 -0.3407 9 C 2.2449 0.5652 -1.4584 C.3 1 LIG1 0.1499 10 C 2.3625 1.8349 -2.3286 C.3 1 LIG1 0.0418 11 C 1.5137 2.0824 0.0593 C.3 1 LIG1 0.1297 12 C 0.2601 2.5394 0.8192 C.3 1 LIG1 0.0798 13 C 2.8589 -1.6683 -2.2601 C.ar 1 LIG1 0.0505 14 C 0.6814 -0.7939 -2.8771 C.ar 1 LIG1 0.3523 15 C 2.6173 -2.8189 -2.9242 C.ar 1 LIG1 0.1790 16 C 1.3442 -2.9479 -3.5958 C.ar 1 LIG1 0.1586 17 H 3.1792 0.4019 -0.9172 H 1 LIG1 0.0848 18 H 1.6689 1.8102 -3.1677 H 1 LIG1 0.0421 19 H 3.3745 1.9272 -2.7229 H 1 LIG1 0.0421 20 H 2.3763 2.0370 0.7269 H 1 LIG1 0.0736 21 H 0.2701 3.6222 0.9482 H 1 LIG1 0.0592 22 H -0.6482 2.2873 0.2707 H 1 LIG1 0.0592 23 H 3.8094 -1.5647 -1.7566 H 1 LIG1 0.0842 24 H -0.5475 2.2514 2.5521 H 1 LIG1 0.2095 25 H 0.1458 -4.1393 -4.7386 H 1 LIG1 0.1438 26 H 1.7058 -4.8202 -4.3197 H 1 LIG1 0.1438 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 9 1 5 3 11 1 6 4 12 1 7 4 24 1 8 5 14 2 9 6 13 ar 10 6 14 ar 11 6 9 1 12 7 14 ar 13 7 16 ar 14 8 16 1 15 8 25 1 16 8 26 1 17 9 10 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 12 21 1 24 12 22 1 25 13 15 ar 26 13 23 1 27 15 16 ar @MOLECULE TROSPIUM 59 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1717 1.5078 0.1089 O.3 1 LIG1 -0.4585 2 O 2.4326 1.3727 0.4587 O.2 1 LIG1 -0.2468 3 O 0.4270 3.8784 1.4406 O.3 1 LIG1 -0.3698 4 N -1.8314 -1.7317 -1.5837 N.4 1 LIG1 0.2477 5 C -1.8400 -1.6886 -0.0923 C.3 1 LIG1 -0.0152 6 C -0.3552 -1.7038 -1.8373 C.3 1 LIG1 -0.0152 7 C -0.7835 -2.7362 0.3232 C.3 1 LIG1 -0.0044 8 C 0.2115 -2.7520 -0.8517 C.3 1 LIG1 -0.0044 9 C -2.4465 -2.9969 -2.1175 C.3 1 LIG1 -0.0294 10 C -2.6268 -0.6430 -2.2340 C.3 1 LIG1 -0.0294 11 C -1.4268 -0.2788 0.4187 C.3 1 LIG1 0.0278 12 C 0.2730 -0.3194 -1.5090 C.3 1 LIG1 0.0278 13 C -0.0046 0.1070 -0.0463 C.3 1 LIG1 0.1134 14 C -3.5102 -2.6220 -3.1549 C.3 1 LIG1 -0.0076 15 C -3.1439 -1.2053 -3.5507 C.3 1 LIG1 -0.0076 16 C 1.3977 2.0319 0.3370 C.2 1 LIG1 0.3488 17 C 1.3781 3.5791 0.4281 C.3 1 LIG1 0.2134 18 C 2.7747 4.1220 0.7981 C.ar 1 LIG1 -0.0008 19 C 0.9207 4.2224 -0.9006 C.ar 1 LIG1 -0.0008 20 C 3.8263 4.0968 -0.1515 C.ar 1 LIG1 -0.0550 21 C 0.3108 5.5003 -0.8793 C.ar 1 LIG1 -0.0550 22 C 3.0460 4.6539 2.0842 C.ar 1 LIG1 -0.0550 23 C 1.1192 3.5971 -2.1600 C.ar 1 LIG1 -0.0550 24 C 5.1056 4.5887 0.1701 C.ar 1 LIG1 -0.0614 25 C -0.1087 6.1245 -2.0697 C.ar 1 LIG1 -0.0614 26 C 4.3257 5.1464 2.4059 C.ar 1 LIG1 -0.0614 27 C 0.6993 4.2207 -3.3506 C.ar 1 LIG1 -0.0614 28 C 5.3565 5.1152 1.4497 C.ar 1 LIG1 -0.0617 29 C 0.0821 5.4836 -3.3067 C.ar 1 LIG1 -0.0617 30 H -2.8246 -1.9391 0.3059 H 1 LIG1 0.0853 31 H -0.1230 -1.9628 -2.8717 H 1 LIG1 0.0853 32 H -0.3057 -2.4955 1.2738 H 1 LIG1 0.0322 33 H -1.2395 -3.7206 0.4366 H 1 LIG1 0.0322 34 H 0.2355 -3.7429 -1.3066 H 1 LIG1 0.0322 35 H 1.2311 -2.5262 -0.5362 H 1 LIG1 0.0322 36 H -1.7023 -3.6319 -2.6000 H 1 LIG1 0.0815 37 H -2.9010 -3.6042 -1.3334 H 1 LIG1 0.0815 38 H -3.4966 -0.4309 -1.6091 H 1 LIG1 0.0815 39 H -2.1254 0.3104 -2.3740 H 1 LIG1 0.0815 40 H -2.1455 0.4734 0.0931 H 1 LIG1 0.0356 41 H -1.4639 -0.2543 1.5083 H 1 LIG1 0.0356 42 H 1.3518 -0.3657 -1.6629 H 1 LIG1 0.0356 43 H -0.0603 0.4453 -2.2080 H 1 LIG1 0.0356 44 H 0.6965 -0.4190 0.6035 H 1 LIG1 0.0738 45 H -3.5331 -3.3054 -4.0045 H 1 LIG1 0.0319 46 H -4.4985 -2.6311 -2.6927 H 1 LIG1 0.0319 47 H -3.9894 -0.6446 -3.9506 H 1 LIG1 0.0319 48 H -2.3504 -1.2101 -4.2995 H 1 LIG1 0.0319 49 H 0.7156 3.4760 2.2451 H 1 LIG1 0.2117 50 H 3.6621 3.6905 -1.1380 H 1 LIG1 0.0621 51 H 0.1624 6.0174 0.0574 H 1 LIG1 0.0621 52 H 2.2828 4.6959 2.8463 H 1 LIG1 0.0621 53 H 1.6027 2.6348 -2.2364 H 1 LIG1 0.0621 54 H 5.8954 4.5602 -0.5661 H 1 LIG1 0.0618 55 H -0.5749 7.0981 -2.0326 H 1 LIG1 0.0618 56 H 4.5163 5.5495 3.3897 H 1 LIG1 0.0618 57 H 0.8558 3.7305 -4.3002 H 1 LIG1 0.0618 58 H 6.3376 5.4928 1.6976 H 1 LIG1 0.0618 59 H -0.2381 5.9626 -4.2202 H 1 LIG1 0.0618 @BOND 1 1 16 1 2 1 13 1 3 2 16 2 4 3 49 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 5 11 1 12 5 30 1 13 6 8 1 14 6 12 1 15 6 31 1 16 7 8 1 17 7 32 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 14 1 22 9 36 1 23 9 37 1 24 10 15 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 13 1 31 12 42 1 32 12 43 1 33 13 44 1 34 14 15 1 35 14 45 1 36 14 46 1 37 15 47 1 38 15 48 1 39 16 17 1 40 17 18 1 41 17 19 1 42 18 20 ar 43 18 22 ar 44 19 21 ar 45 19 23 ar 46 20 24 ar 47 20 50 1 48 21 25 ar 49 21 51 1 50 22 26 ar 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 29 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 29 ar 61 27 57 1 62 28 58 1 63 29 59 1 @MOLECULE TROSPIUM 59 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4392 1.1677 0.1499 O.3 1 LIG1 -0.4585 2 O 2.7178 1.1810 0.4023 O.2 1 LIG1 -0.2468 3 O 0.5085 3.5742 1.3954 O.3 1 LIG1 -0.3698 4 N -1.8239 -1.4259 -1.7894 N.4 1 LIG1 0.2477 5 C -2.1741 -0.6619 -0.5503 C.3 1 LIG1 -0.0152 6 C -0.7960 -0.5147 -2.3690 C.3 1 LIG1 -0.0152 7 C -2.3629 0.7902 -1.0476 C.3 1 LIG1 -0.0044 8 C -1.4342 0.8877 -2.2709 C.3 1 LIG1 -0.0044 9 C -1.3527 -2.8310 -1.5808 C.3 1 LIG1 -0.0294 10 C -3.0216 -1.5776 -2.6876 C.3 1 LIG1 -0.0294 11 C -1.0340 -0.7028 0.5096 C.3 1 LIG1 0.0278 12 C 0.5250 -0.5821 -1.5474 C.3 1 LIG1 0.0278 13 C 0.3371 -0.2379 -0.0442 C.3 1 LIG1 0.1134 14 C -2.5772 -3.7256 -1.7129 C.3 1 LIG1 -0.0076 15 C -3.3101 -3.0722 -2.8681 C.3 1 LIG1 -0.0076 16 C 1.6349 1.7674 0.3440 C.2 1 LIG1 0.3488 17 C 1.5153 3.3105 0.4290 C.3 1 LIG1 0.2134 18 C 2.8365 3.9462 0.9153 C.ar 1 LIG1 -0.0008 19 C 1.0781 3.8319 -0.9603 C.ar 1 LIG1 -0.0008 20 C 3.5801 4.8632 0.1289 C.ar 1 LIG1 -0.0550 21 C 0.0272 4.7740 -1.0897 C.ar 1 LIG1 -0.0550 22 C 3.3209 3.6329 2.2101 C.ar 1 LIG1 -0.0550 23 C 1.7231 3.3825 -2.1421 C.ar 1 LIG1 -0.0550 24 C 4.7737 5.4303 0.6161 C.ar 1 LIG1 -0.0614 25 C -0.3772 5.2359 -2.3571 C.ar 1 LIG1 -0.0614 26 C 4.5143 4.1989 2.6972 C.ar 1 LIG1 -0.0614 27 C 1.3189 3.8446 -3.4089 C.ar 1 LIG1 -0.0614 28 C 5.2435 5.0977 1.8991 C.ar 1 LIG1 -0.0617 29 C 0.2656 4.7698 -3.5178 C.ar 1 LIG1 -0.0617 30 H -3.0897 -1.0433 -0.0953 H 1 LIG1 0.0853 31 H -0.5796 -0.7733 -3.4068 H 1 LIG1 0.0853 32 H -3.3953 0.9677 -1.3505 H 1 LIG1 0.0322 33 H -2.1312 1.5339 -0.2844 H 1 LIG1 0.0322 34 H -0.6946 1.6825 -2.1783 H 1 LIG1 0.0322 35 H -2.0207 1.1074 -3.1637 H 1 LIG1 0.0322 36 H -0.6726 -3.0906 -2.3945 H 1 LIG1 0.0815 37 H -0.8048 -3.0303 -0.6642 H 1 LIG1 0.0815 38 H -3.9067 -1.1026 -2.2628 H 1 LIG1 0.0815 39 H -2.8699 -1.1173 -3.6650 H 1 LIG1 0.0815 40 H -1.3089 -0.0845 1.3654 H 1 LIG1 0.0356 41 H -0.9412 -1.6996 0.9364 H 1 LIG1 0.0356 42 H 0.9614 -1.5772 -1.6277 H 1 LIG1 0.0356 43 H 1.2702 0.0773 -1.9940 H 1 LIG1 0.0356 44 H 1.1205 -0.7233 0.5400 H 1 LIG1 0.0738 45 H -2.3239 -4.7684 -1.9070 H 1 LIG1 0.0319 46 H -3.1791 -3.6822 -0.8041 H 1 LIG1 0.0319 47 H -4.3766 -3.3000 -2.8737 H 1 LIG1 0.0319 48 H -2.8902 -3.4190 -3.8135 H 1 LIG1 0.0319 49 H 0.8014 3.2391 2.2285 H 1 LIG1 0.2117 50 H 3.2550 5.1581 -0.8564 H 1 LIG1 0.0621 51 H -0.4854 5.1573 -0.2200 H 1 LIG1 0.0621 52 H 2.7784 2.9437 2.8405 H 1 LIG1 0.0621 53 H 2.5411 2.6792 -2.0859 H 1 LIG1 0.0621 54 H 5.3285 6.1255 0.0034 H 1 LIG1 0.0618 55 H -1.1822 5.9515 -2.4376 H 1 LIG1 0.0618 56 H 4.8698 3.9430 3.6845 H 1 LIG1 0.0618 57 H 1.8199 3.4902 -4.2977 H 1 LIG1 0.0618 58 H 6.1589 5.5338 2.2713 H 1 LIG1 0.0618 59 H -0.0449 5.1257 -4.4891 H 1 LIG1 0.0618 @BOND 1 1 16 1 2 1 13 1 3 2 16 2 4 3 49 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 5 11 1 12 5 30 1 13 6 8 1 14 6 12 1 15 6 31 1 16 7 8 1 17 7 32 1 18 7 33 1 19 8 34 1 20 8 35 1 21 9 14 1 22 9 36 1 23 9 37 1 24 10 15 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 13 1 31 12 42 1 32 12 43 1 33 13 44 1 34 14 15 1 35 14 45 1 36 14 46 1 37 15 47 1 38 15 48 1 39 16 17 1 40 17 18 1 41 17 19 1 42 18 20 ar 43 18 22 ar 44 19 21 ar 45 19 23 ar 46 20 24 ar 47 20 50 1 48 21 25 ar 49 21 51 1 50 22 26 ar 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 29 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 29 ar 61 27 57 1 62 28 58 1 63 29 59 1 @MOLECULE BORTEZOMIB 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4841 -1.5866 -2.7188 O.2 1 LIG1 0.0000 2 O 0.3025 1.7507 0.0693 O.3 1 LIG1 0.0000 3 O -1.3430 0.2091 -0.5542 O.3 1 LIG1 0.0000 4 O 0.9646 -0.9396 -5.9291 O.2 1 LIG1 0.0000 5 N 1.8806 -0.6581 -1.2047 N.am 1 LIG1 0.0000 6 N 2.5594 -1.8803 -4.6034 N.am 1 LIG1 0.0000 7 N 1.8408 -2.6587 -8.0005 N.ar 1 LIG1 0.0000 8 N 2.4895 -5.2748 -7.1345 N.ar 1 LIG1 0.0000 9 C 1.7796 -0.6334 1.2677 C.3 1 LIG1 0.0000 10 C 2.8371 -1.7412 1.4805 C.3 1 LIG1 0.0000 11 C 0.9852 -0.7184 -0.0537 C.3 1 LIG1 0.0000 12 C 2.6599 -0.9022 -3.5113 C.3 1 LIG1 0.0000 13 C 1.5736 -1.0849 -2.4391 C.2 1 LIG1 0.0000 14 C 2.8264 0.5624 -3.9882 C.3 1 LIG1 0.0000 15 C 3.6754 -1.4511 2.7348 C.3 1 LIG1 0.0000 16 C 2.2140 -3.1446 1.5673 C.3 1 LIG1 0.0000 17 C 4.0606 0.8149 -4.8376 C.ar 1 LIG1 0.0000 18 C 3.9427 0.9807 -6.2340 C.ar 1 LIG1 0.0000 19 C 5.3335 0.8817 -4.2326 C.ar 1 LIG1 0.0000 20 C 1.7757 -1.8362 -5.6974 C.2 1 LIG1 0.0000 21 C 5.0895 1.2064 -7.0197 C.ar 1 LIG1 0.0000 22 C 6.4801 1.1087 -5.0186 C.ar 1 LIG1 0.0000 23 C 6.3584 1.2704 -6.4123 C.ar 1 LIG1 0.0000 24 C 1.9937 -2.9460 -6.6850 C.ar 1 LIG1 0.0000 25 C 2.3094 -4.2604 -6.2591 C.ar 1 LIG1 0.0000 26 C 2.0203 -3.6726 -8.8758 C.ar 1 LIG1 0.0000 27 C 2.3453 -4.9757 -8.4442 C.ar 1 LIG1 0.0000 28 B -0.0709 0.4527 -0.1272 B 1 LIG1 0.0000 29 H 2.2786 0.3358 1.3133 H 1 LIG1 0.0000 30 H 1.0793 -0.6436 2.1042 H 1 LIG1 0.0000 31 H 3.5240 -1.7348 0.6336 H 1 LIG1 0.0000 32 H 0.4495 -1.6683 -0.0728 H 1 LIG1 0.0000 33 H 3.5920 -1.1696 -3.0112 H 1 LIG1 0.0000 34 H 2.7892 -0.2448 -1.0532 H 1 LIG1 0.0000 35 H 1.9394 0.9082 -4.5186 H 1 LIG1 0.0000 36 H 2.9006 1.2174 -3.1188 H 1 LIG1 0.0000 37 H 4.4534 -2.2028 2.8715 H 1 LIG1 0.0000 38 H 4.1682 -0.4809 2.6645 H 1 LIG1 0.0000 39 H 3.0568 -1.4458 3.6329 H 1 LIG1 0.0000 40 H 2.9760 -3.8992 1.7641 H 1 LIG1 0.0000 41 H 1.4761 -3.2027 2.3680 H 1 LIG1 0.0000 42 H 1.7222 -3.4256 0.6363 H 1 LIG1 0.0000 43 H 3.1904 -2.6650 -4.5366 H 1 LIG1 0.0000 44 H 2.9731 0.9308 -6.7081 H 1 LIG1 0.0000 45 H 5.4341 0.7570 -3.1643 H 1 LIG1 0.0000 46 H -0.4202 2.3421 -0.0732 H 1 LIG1 0.0000 47 H -1.4621 -0.6963 -0.7988 H 1 LIG1 0.0000 48 H 4.9952 1.3301 -8.0885 H 1 LIG1 0.0000 49 H 7.4531 1.1583 -4.5524 H 1 LIG1 0.0000 50 H 7.2377 1.4438 -7.0151 H 1 LIG1 0.0000 51 H 2.4145 -4.5094 -5.2131 H 1 LIG1 0.0000 52 H 1.9035 -3.4440 -9.9248 H 1 LIG1 0.0000 53 H 2.4867 -5.7794 -9.1515 H 1 LIG1 0.0000 @BOND 1 1 13 2 2 2 28 1 3 2 46 1 4 3 28 1 5 3 47 1 6 4 20 2 7 5 13 am 8 5 34 1 9 5 11 1 10 6 20 am 11 6 43 1 12 6 12 1 13 7 24 ar 14 7 26 ar 15 8 25 ar 16 8 27 ar 17 9 10 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 15 1 22 10 16 1 23 10 31 1 24 11 28 1 25 11 32 1 26 12 13 1 27 12 14 1 28 12 33 1 29 14 17 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 18 ar 39 17 19 ar 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 1 45 21 23 ar 46 21 48 1 47 22 23 ar 48 22 49 1 49 23 50 1 50 24 25 ar 51 25 51 1 52 26 27 ar 53 26 52 1 54 27 53 1 @MOLECULE BORTEZOMIB 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 4.4981 0.3754 -0.8123 O.2 1 LIG1 0.0000 2 O 2.3378 0.9057 2.2174 O.3 1 LIG1 0.0000 3 O 1.2741 1.7624 0.3138 O.3 1 LIG1 0.0000 4 O 5.0749 -1.6234 -5.2297 O.2 1 LIG1 0.0000 5 N 2.4612 -0.5406 -1.1656 N.am 1 LIG1 0.0000 6 N 3.3999 -1.2656 -3.7359 N.am 1 LIG1 0.0000 7 N 3.2705 -3.4179 -6.5338 N.ar 1 LIG1 0.0000 8 N 1.9159 -5.1178 -4.7180 N.ar 1 LIG1 0.0000 9 C 0.7148 -1.4372 0.3587 C.3 1 LIG1 0.0000 10 C 0.6953 -2.8611 -0.2486 C.3 1 LIG1 0.0000 11 C 2.0536 -0.6789 0.2297 C.3 1 LIG1 0.0000 12 C 3.9124 -0.0504 -3.0954 C.3 1 LIG1 0.0000 13 C 3.6409 -0.0514 -1.5846 C.2 1 LIG1 0.0000 14 C 3.3725 1.2191 -3.7906 C.3 1 LIG1 0.0000 15 C -0.1978 -3.7992 0.5788 C.3 1 LIG1 0.0000 16 C 0.2342 -2.8696 -1.7177 C.3 1 LIG1 0.0000 17 C 3.8626 1.4381 -5.2112 C.ar 1 LIG1 0.0000 18 C 3.0244 1.1412 -6.3071 C.ar 1 LIG1 0.0000 19 C 5.1649 1.9291 -5.4412 C.ar 1 LIG1 0.0000 20 C 4.0075 -1.9571 -4.7150 C.2 1 LIG1 0.0000 21 C 3.4880 1.3298 -7.6236 C.ar 1 LIG1 0.0000 22 C 5.6274 2.1185 -6.7579 C.ar 1 LIG1 0.0000 23 C 4.7894 1.8185 -7.8493 C.ar 1 LIG1 0.0000 24 C 3.2579 -3.1608 -5.2037 C.ar 1 LIG1 0.0000 25 C 2.5877 -4.0218 -4.3005 C.ar 1 LIG1 0.0000 26 C 2.6007 -4.5149 -6.9519 C.ar 1 LIG1 0.0000 27 C 1.9237 -5.3601 -6.0474 C.ar 1 LIG1 0.0000 28 B 1.9123 0.7274 0.9348 B 1 LIG1 0.0000 29 H 0.4942 -1.5058 1.4251 H 1 LIG1 0.0000 30 H -0.0989 -0.8447 -0.0622 H 1 LIG1 0.0000 31 H 1.7063 -3.2688 -0.2062 H 1 LIG1 0.0000 32 H 2.8244 -1.2554 0.7445 H 1 LIG1 0.0000 33 H 5.0003 -0.0433 -3.1909 H 1 LIG1 0.0000 34 H 1.8016 -0.8565 -1.8600 H 1 LIG1 0.0000 35 H 2.2815 1.2073 -3.7866 H 1 LIG1 0.0000 36 H 3.6569 2.0998 -3.2123 H 1 LIG1 0.0000 37 H -0.1957 -4.8093 0.1677 H 1 LIG1 0.0000 38 H 0.1495 -3.8682 1.6101 H 1 LIG1 0.0000 39 H -1.2307 -3.4497 0.5973 H 1 LIG1 0.0000 40 H 0.2424 -3.8822 -2.1225 H 1 LIG1 0.0000 41 H -0.7824 -2.4871 -1.8146 H 1 LIG1 0.0000 42 H 0.8743 -2.2652 -2.3568 H 1 LIG1 0.0000 43 H 2.5138 -1.6150 -3.4051 H 1 LIG1 0.0000 44 H 2.0275 0.7595 -6.1424 H 1 LIG1 0.0000 45 H 5.8143 2.1553 -4.6081 H 1 LIG1 0.0000 46 H 2.1720 1.7863 2.5166 H 1 LIG1 0.0000 47 H 1.0082 1.5313 -0.5627 H 1 LIG1 0.0000 48 H 2.8460 1.0973 -8.4603 H 1 LIG1 0.0000 49 H 6.6261 2.4915 -6.9307 H 1 LIG1 0.0000 50 H 5.1451 1.9618 -8.8589 H 1 LIG1 0.0000 51 H 2.5935 -3.8406 -3.2356 H 1 LIG1 0.0000 52 H 2.6045 -4.7196 -8.0122 H 1 LIG1 0.0000 53 H 1.3906 -6.2340 -6.3917 H 1 LIG1 0.0000 @BOND 1 1 13 2 2 2 28 1 3 2 46 1 4 3 28 1 5 3 47 1 6 4 20 2 7 5 13 am 8 5 34 1 9 5 11 1 10 6 20 am 11 6 43 1 12 6 12 1 13 7 24 ar 14 7 26 ar 15 8 25 ar 16 8 27 ar 17 9 10 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 15 1 22 10 16 1 23 10 31 1 24 11 28 1 25 11 32 1 26 12 13 1 27 12 14 1 28 12 33 1 29 14 17 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 18 ar 39 17 19 ar 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 1 45 21 23 ar 46 21 48 1 47 22 23 ar 48 22 49 1 49 23 50 1 50 24 25 ar 51 25 51 1 52 26 27 ar 53 26 52 1 54 27 53 1 @MOLECULE BORTEZOMIB 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9628 1.5266 -2.0252 O.2 1 LIG1 0.0000 2 O 3.6333 0.4118 0.8807 O.3 1 LIG1 0.0000 3 O 1.7292 1.6869 1.3635 O.3 1 LIG1 0.0000 4 O 1.9971 -1.8303 -5.7503 O.2 1 LIG1 0.0000 5 N 1.7920 -0.4786 -1.4085 N.am 1 LIG1 0.0000 6 N 2.9003 -0.9328 -3.8697 N.am 1 LIG1 0.0000 7 N 4.2883 -3.5011 -5.8982 N.ar 1 LIG1 0.0000 8 N 5.1540 -4.4839 -3.3878 N.ar 1 LIG1 0.0000 9 C 1.5007 -1.8504 0.6233 C.3 1 LIG1 0.0000 10 C 0.6932 -2.9654 -0.0810 C.3 1 LIG1 0.0000 11 C 1.3869 -0.4460 -0.0077 C.3 1 LIG1 0.0000 12 C 2.0601 0.2643 -3.7504 C.3 1 LIG1 0.0000 13 C 1.5620 0.4901 -2.3103 C.2 1 LIG1 0.0000 14 C 2.7771 1.4935 -4.3552 C.3 1 LIG1 0.0000 15 C 1.0239 -4.3365 0.5277 C.3 1 LIG1 0.0000 16 C -0.8228 -2.7115 -0.0386 C.3 1 LIG1 0.0000 17 C 3.0381 1.4112 -5.8494 C.ar 1 LIG1 0.0000 18 C 1.9882 1.6403 -6.7634 C.ar 1 LIG1 0.0000 19 C 4.3257 1.0917 -6.3307 C.ar 1 LIG1 0.0000 20 C 2.8104 -1.8717 -4.8268 C.2 1 LIG1 0.0000 21 C 2.2233 1.5474 -8.1490 C.ar 1 LIG1 0.0000 22 C 4.5598 0.9979 -7.7163 C.ar 1 LIG1 0.0000 23 C 3.5089 1.2257 -8.6256 C.ar 1 LIG1 0.0000 24 C 3.8258 -2.9737 -4.7389 C.ar 1 LIG1 0.0000 25 C 4.2570 -3.4775 -3.4862 C.ar 1 LIG1 0.0000 26 C 5.1853 -4.5072 -5.8001 C.ar 1 LIG1 0.0000 27 C 5.6177 -4.9957 -4.5492 C.ar 1 LIG1 0.0000 28 B 2.2801 0.5723 0.8032 B 1 LIG1 0.0000 29 H 2.5525 -2.1405 0.6368 H 1 LIG1 0.0000 30 H 1.1974 -1.7952 1.6698 H 1 LIG1 0.0000 31 H 0.9936 -3.0073 -1.1285 H 1 LIG1 0.0000 32 H 0.3475 -0.1198 0.0448 H 1 LIG1 0.0000 33 H 1.1449 0.1068 -4.3239 H 1 LIG1 0.0000 34 H 2.2774 -1.3066 -1.7193 H 1 LIG1 0.0000 35 H 2.1848 2.3937 -4.1844 H 1 LIG1 0.0000 36 H 3.7214 1.6616 -3.8352 H 1 LIG1 0.0000 37 H 0.4917 -5.1357 0.0110 H 1 LIG1 0.0000 38 H 2.0899 -4.5541 0.4538 H 1 LIG1 0.0000 39 H 0.7474 -4.3800 1.5817 H 1 LIG1 0.0000 40 H -1.3698 -3.5312 -0.5053 H 1 LIG1 0.0000 41 H -1.1809 -2.6158 0.9869 H 1 LIG1 0.0000 42 H -1.0936 -1.8024 -0.5751 H 1 LIG1 0.0000 43 H 3.6357 -1.0332 -3.1855 H 1 LIG1 0.0000 44 H 0.9986 1.8813 -6.4035 H 1 LIG1 0.0000 45 H 5.1352 0.9090 -5.6393 H 1 LIG1 0.0000 46 H 4.0365 1.1170 1.3632 H 1 LIG1 0.0000 47 H 0.8046 1.7516 1.1789 H 1 LIG1 0.0000 48 H 1.4166 1.7203 -8.8460 H 1 LIG1 0.0000 49 H 5.5453 0.7489 -8.0814 H 1 LIG1 0.0000 50 H 3.6884 1.1525 -9.6881 H 1 LIG1 0.0000 51 H 3.8809 -3.0815 -2.5539 H 1 LIG1 0.0000 52 H 5.5590 -4.9254 -6.7230 H 1 LIG1 0.0000 53 H 6.3348 -5.8004 -4.4813 H 1 LIG1 0.0000 @BOND 1 1 13 2 2 2 28 1 3 2 46 1 4 3 28 1 5 3 47 1 6 4 20 2 7 5 13 am 8 5 34 1 9 5 11 1 10 6 20 am 11 6 43 1 12 6 12 1 13 7 24 ar 14 7 26 ar 15 8 25 ar 16 8 27 ar 17 9 10 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 15 1 22 10 16 1 23 10 31 1 24 11 28 1 25 11 32 1 26 12 13 1 27 12 14 1 28 12 33 1 29 14 17 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 18 ar 39 17 19 ar 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 1 45 21 23 ar 46 21 48 1 47 22 23 ar 48 22 49 1 49 23 50 1 50 24 25 ar 51 25 51 1 52 26 27 ar 53 26 52 1 54 27 53 1 @MOLECULE BORTEZOMIB 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.5852 -2.1083 -1.5261 O.2 1 LIG1 0.0000 2 O 2.5717 1.2737 1.1056 O.3 1 LIG1 0.0000 3 O 3.8641 -0.6542 1.3991 O.3 1 LIG1 0.0000 4 O 5.5985 -1.6009 -4.1097 O.2 1 LIG1 0.0000 5 N 1.8203 -0.7244 -1.2516 N.am 1 LIG1 0.0000 6 N 3.3677 -2.0001 -4.3328 N.am 1 LIG1 0.0000 7 N 5.9937 -3.1935 -6.4166 N.ar 1 LIG1 0.0000 8 N 4.3340 -5.4839 -6.5380 N.ar 1 LIG1 0.0000 9 C 0.2088 -0.5251 0.6244 C.3 1 LIG1 0.0000 10 C -0.9189 -1.5167 0.2507 C.3 1 LIG1 0.0000 11 C 1.6335 -0.9268 0.1811 C.3 1 LIG1 0.0000 12 C 2.7869 -0.9476 -3.4877 C.3 1 LIG1 0.0000 13 C 2.7663 -1.3173 -1.9958 C.2 1 LIG1 0.0000 14 C 3.3427 0.4701 -3.7727 C.3 1 LIG1 0.0000 15 C -2.1989 -1.1874 1.0354 C.3 1 LIG1 0.0000 16 C -1.2273 -1.5630 -1.2562 C.3 1 LIG1 0.0000 17 C 3.1226 0.9617 -5.1934 C.ar 1 LIG1 0.0000 18 C 1.8433 1.3954 -5.6010 C.ar 1 LIG1 0.0000 19 C 4.1926 0.9846 -6.1132 C.ar 1 LIG1 0.0000 20 C 4.6660 -2.2409 -4.5959 C.2 1 LIG1 0.0000 21 C 1.6349 1.8449 -6.9195 C.ar 1 LIG1 0.0000 22 C 3.9835 1.4330 -7.4317 C.ar 1 LIG1 0.0000 23 C 2.7047 1.8633 -7.8352 C.ar 1 LIG1 0.0000 24 C 4.9240 -3.3309 -5.5959 C.ar 1 LIG1 0.0000 25 C 4.1036 -4.4849 -5.6567 C.ar 1 LIG1 0.0000 26 C 6.2246 -4.1922 -7.2973 C.ar 1 LIG1 0.0000 27 C 5.3965 -5.3325 -7.3588 C.ar 1 LIG1 0.0000 28 B 2.7030 -0.0784 0.9746 B 1 LIG1 0.0000 29 H 0.2216 -0.4370 1.7119 H 1 LIG1 0.0000 30 H -0.0336 0.4730 0.2561 H 1 LIG1 0.0000 31 H -0.6069 -2.5160 0.5574 H 1 LIG1 0.0000 32 H 1.7778 -1.9827 0.4170 H 1 LIG1 0.0000 33 H 1.7368 -0.9303 -3.7834 H 1 LIG1 0.0000 34 H 1.1904 -0.0785 -1.7046 H 1 LIG1 0.0000 35 H 2.8557 1.1874 -3.1104 H 1 LIG1 0.0000 36 H 4.4009 0.5374 -3.5212 H 1 LIG1 0.0000 37 H -2.9901 -1.9062 0.8202 H 1 LIG1 0.0000 38 H -2.0219 -1.2128 2.1110 H 1 LIG1 0.0000 39 H -2.5738 -0.1949 0.7831 H 1 LIG1 0.0000 40 H -0.4003 -1.9827 -1.8271 H 1 LIG1 0.0000 41 H -2.0944 -2.1925 -1.4582 H 1 LIG1 0.0000 42 H -1.4423 -0.5690 -1.6494 H 1 LIG1 0.0000 43 H 2.6987 -2.5908 -4.8039 H 1 LIG1 0.0000 44 H 1.0181 1.3825 -4.9040 H 1 LIG1 0.0000 45 H 5.1762 0.6540 -5.8122 H 1 LIG1 0.0000 46 H 3.3185 1.6513 1.5440 H 1 LIG1 0.0000 47 H 3.9243 -1.5581 1.1285 H 1 LIG1 0.0000 48 H 0.6542 2.1753 -7.2285 H 1 LIG1 0.0000 49 H 4.8044 1.4464 -8.1334 H 1 LIG1 0.0000 50 H 2.5446 2.2074 -8.8464 H 1 LIG1 0.0000 51 H 3.2596 -4.6180 -4.9955 H 1 LIG1 0.0000 52 H 7.0739 -4.0819 -7.9552 H 1 LIG1 0.0000 53 H 5.5892 -6.1254 -8.0662 H 1 LIG1 0.0000 @BOND 1 1 13 2 2 2 28 1 3 2 46 1 4 3 28 1 5 3 47 1 6 4 20 2 7 5 13 am 8 5 34 1 9 5 11 1 10 6 20 am 11 6 43 1 12 6 12 1 13 7 24 ar 14 7 26 ar 15 8 25 ar 16 8 27 ar 17 9 10 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 15 1 22 10 16 1 23 10 31 1 24 11 28 1 25 11 32 1 26 12 13 1 27 12 14 1 28 12 33 1 29 14 17 1 30 14 35 1 31 14 36 1 32 15 37 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 18 ar 39 17 19 ar 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 1 45 21 23 ar 46 21 48 1 47 22 23 ar 48 22 49 1 49 23 50 1 50 24 25 ar 51 25 51 1 52 26 27 ar 53 26 52 1 54 27 53 1 @MOLECULE TIPRANAVIR 75 78 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -6.0285 5.8476 -7.8589 S.O2 1 LIG1 0.0896 2 F -7.0291 12.2008 -9.3808 F 1 LIG1 -0.1658 3 F -7.4935 11.3118 -11.3030 F 1 LIG1 -0.1658 4 F -9.0406 11.5145 -9.8068 F 1 LIG1 -0.1658 5 O 1.1071 6.1163 -3.3015 O.2 1 LIG1 -0.4571 6 O 1.7599 9.6508 -5.1649 O.2 1 LIG1 -0.2920 7 O -1.1586 6.3236 -3.4748 O.2 1 LIG1 -0.4799 8 O -5.3930 5.0868 -8.9463 O.2 1 LIG1 -0.1485 9 O -7.0925 5.2444 -7.0412 O.2 1 LIG1 -0.1485 10 N -4.7723 6.2640 -6.7317 N.pl3 1 LIG1 -0.2149 11 N -5.8742 7.9812 -9.4785 N.ar 1 LIG1 -0.2348 12 C 2.4296 6.4736 -3.7277 C.3 1 LIG1 0.1210 13 C 2.5936 8.0067 -3.6650 C.3 1 LIG1 0.0504 14 C 3.3101 5.7876 -2.6533 C.3 1 LIG1 -0.0084 15 C 2.6081 5.8498 -5.1458 C.3 1 LIG1 -0.0126 16 C 0.1387 8.1063 -4.2926 C.2 1 LIG1 0.0819 17 C 1.4884 8.6819 -4.4567 C.2 1 LIG1 0.1702 18 C 4.8342 5.9131 -2.8225 C.3 1 LIG1 -0.0241 19 C -1.0492 8.9542 -4.7752 C.3 1 LIG1 0.0190 20 C 3.7275 6.4378 -6.0301 C.3 1 LIG1 -0.0523 21 C 0.0333 6.8907 -3.6965 C.2 1 LIG1 0.2868 22 C -1.9643 9.4053 -3.6095 C.3 1 LIG1 -0.0447 23 C -1.7650 8.3132 -5.9656 C.ar 1 LIG1 -0.0379 24 C 5.5836 5.4121 -1.6026 C.ar 1 LIG1 -0.0472 25 C 3.8801 5.6789 -7.3527 C.3 1 LIG1 -0.0652 26 C -3.0078 10.4588 -4.0113 C.3 1 LIG1 -0.0644 27 C -2.9595 7.5699 -5.8182 C.ar 1 LIG1 -0.0356 28 C -1.2007 8.4528 -7.2515 C.ar 1 LIG1 -0.0579 29 C 5.9253 4.0477 -1.4912 C.ar 1 LIG1 -0.0586 30 C 5.9372 6.3071 -0.5709 C.ar 1 LIG1 -0.0586 31 C -3.5908 6.9860 -6.9357 C.ar 1 LIG1 0.0484 32 C -1.8194 7.8652 -8.3699 C.ar 1 LIG1 -0.0597 33 C -3.0101 7.1324 -8.2136 C.ar 1 LIG1 -0.0393 34 C 6.6180 3.5821 -0.3565 C.ar 1 LIG1 -0.0615 35 C 6.6300 5.8409 0.5636 C.ar 1 LIG1 -0.0615 36 C 6.9708 4.4786 0.6708 C.ar 1 LIG1 -0.0617 37 C -6.5924 7.4354 -8.4737 C.ar 1 LIG1 0.1969 38 C -7.7085 8.0601 -7.8815 C.ar 1 LIG1 -0.0157 39 C -8.1030 9.3182 -8.3745 C.ar 1 LIG1 -0.0453 40 C -7.3704 9.8991 -9.4320 C.ar 1 LIG1 0.0730 41 C -6.2622 9.1878 -9.9417 C.ar 1 LIG1 0.0414 42 C -7.7454 11.2603 -9.9949 C.3 1 LIG1 0.4188 43 H 2.5284 8.3520 -2.6329 H 1 LIG1 0.0384 44 H 3.5663 8.3196 -4.0438 H 1 LIG1 0.0384 45 H 3.0378 6.2049 -1.6825 H 1 LIG1 0.0307 46 H 3.0531 4.7289 -2.5943 H 1 LIG1 0.0307 47 H 2.7530 4.7738 -5.0422 H 1 LIG1 0.0304 48 H 1.6771 5.9535 -5.7044 H 1 LIG1 0.0304 49 H 5.1662 5.3324 -3.6824 H 1 LIG1 0.0314 50 H 5.1209 6.9482 -3.0090 H 1 LIG1 0.0314 51 H -0.6607 9.8913 -5.1753 H 1 LIG1 0.0400 52 H 3.5118 7.4818 -6.2568 H 1 LIG1 0.0264 53 H 4.6840 6.4349 -5.5134 H 1 LIG1 0.0264 54 H -2.4703 8.5593 -3.1471 H 1 LIG1 0.0272 55 H -1.3400 9.8339 -2.8244 H 1 LIG1 0.0272 56 H 4.6656 6.1211 -7.9658 H 1 LIG1 0.0230 57 H 4.1416 4.6346 -7.1799 H 1 LIG1 0.0230 58 H 2.9551 5.7029 -7.9297 H 1 LIG1 0.0230 59 H -3.5892 10.7750 -3.1449 H 1 LIG1 0.0230 60 H -2.5309 11.3456 -4.4296 H 1 LIG1 0.0230 61 H -3.7082 10.0755 -4.7530 H 1 LIG1 0.0230 62 H -3.4084 7.4445 -4.8449 H 1 LIG1 0.0639 63 H -0.2840 9.0094 -7.3835 H 1 LIG1 0.0620 64 H -1.8172 6.9130 -3.8081 H 1 LIG1 0.2953 65 H 5.6556 3.3546 -2.2747 H 1 LIG1 0.0620 66 H 5.6768 7.3528 -0.6459 H 1 LIG1 0.0620 67 H -1.3786 7.9742 -9.3498 H 1 LIG1 0.0618 68 H -3.4626 6.6858 -9.0852 H 1 LIG1 0.0636 69 H 6.8781 2.5371 -0.2740 H 1 LIG1 0.0618 70 H 6.8993 6.5285 1.3518 H 1 LIG1 0.0618 71 H 7.5017 4.1214 1.5409 H 1 LIG1 0.0618 72 H -5.0234 6.1352 -5.7629 H 1 LIG1 0.1737 73 H -8.2460 7.5924 -7.0700 H 1 LIG1 0.0653 74 H -8.9517 9.8269 -7.9414 H 1 LIG1 0.0625 75 H -5.6648 9.5987 -10.7422 H 1 LIG1 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 1 37 1 5 2 42 1 6 3 42 1 7 4 42 1 8 5 12 1 9 5 21 1 10 6 17 2 11 7 21 1 12 7 64 1 13 10 31 1 14 10 72 1 15 11 37 ar 16 11 41 ar 17 12 13 1 18 12 14 1 19 12 15 1 20 13 17 1 21 13 43 1 22 13 44 1 23 14 18 1 24 14 45 1 25 14 46 1 26 15 20 1 27 15 47 1 28 15 48 1 29 16 17 1 30 16 19 1 31 16 21 2 32 18 24 1 33 18 49 1 34 18 50 1 35 19 22 1 36 19 23 1 37 19 51 1 38 20 25 1 39 20 52 1 40 20 53 1 41 22 26 1 42 22 54 1 43 22 55 1 44 23 27 ar 45 23 28 ar 46 24 29 ar 47 24 30 ar 48 25 56 1 49 25 57 1 50 25 58 1 51 26 59 1 52 26 60 1 53 26 61 1 54 27 31 ar 55 27 62 1 56 28 32 ar 57 28 63 1 58 29 34 ar 59 29 65 1 60 30 35 ar 61 30 66 1 62 31 33 ar 63 32 33 ar 64 32 67 1 65 33 68 1 66 34 36 ar 67 34 69 1 68 35 36 ar 69 35 70 1 70 36 71 1 71 37 38 ar 72 38 39 ar 73 38 73 1 74 39 40 ar 75 39 74 1 76 40 41 ar 77 40 42 1 78 41 75 1 @MOLECULE TIPRANAVIR 75 78 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -5.6943 6.1608 -6.6216 S.O2 1 LIG1 0.0896 2 F -5.0231 10.5527 -11.5146 F 1 LIG1 -0.1658 3 F -5.5190 8.8016 -12.6929 F 1 LIG1 -0.1658 4 F -7.0960 10.0510 -11.9020 F 1 LIG1 -0.1658 5 O 0.9679 7.7982 -1.6838 O.2 1 LIG1 -0.4571 6 O 2.5162 9.6023 -4.9655 O.2 1 LIG1 -0.2920 7 O -1.1763 8.2847 -2.2979 O.2 1 LIG1 -0.4799 8 O -5.1680 4.8301 -6.9641 O.2 1 LIG1 -0.1485 9 O -6.9369 6.3011 -5.8464 O.2 1 LIG1 -0.1485 10 N -4.4757 6.9576 -5.6718 N.pl3 1 LIG1 -0.2149 11 N -4.8992 6.9278 -9.0667 N.ar 1 LIG1 -0.2348 12 C 2.3316 7.5588 -2.0600 C.3 1 LIG1 0.1210 13 C 2.8834 8.8230 -2.7518 C.3 1 LIG1 0.0504 14 C 2.3175 6.2721 -2.9434 C.3 1 LIG1 -0.0084 15 C 3.0210 7.3415 -0.6901 C.3 1 LIG1 -0.0126 16 C 0.5411 9.0657 -3.7042 C.2 1 LIG1 0.0819 17 C 1.9959 9.2041 -3.9240 C.2 1 LIG1 0.1702 18 C 3.5291 6.0439 -3.8713 C.3 1 LIG1 -0.0241 19 C -0.3902 9.6803 -4.7605 C.3 1 LIG1 0.0190 20 C 4.5183 6.9880 -0.7181 C.3 1 LIG1 -0.0523 21 C 0.1241 8.4177 -2.5857 C.2 1 LIG1 0.2868 22 C -1.2603 10.8292 -4.1924 C.3 1 LIG1 -0.0447 23 C -1.1416 8.5987 -5.5388 C.ar 1 LIG1 -0.0379 24 C 3.3485 4.8083 -4.7316 C.ar 1 LIG1 -0.0472 25 C 5.1491 7.0135 0.6787 C.3 1 LIG1 -0.0652 26 C -2.0023 11.6355 -5.2691 C.3 1 LIG1 -0.0644 27 C -2.4871 8.2624 -5.2611 C.ar 1 LIG1 -0.0356 28 C -0.4537 7.8905 -6.5474 C.ar 1 LIG1 -0.0579 29 C 2.5910 4.8821 -5.9200 C.ar 1 LIG1 -0.0586 30 C 3.9261 3.5807 -4.3454 C.ar 1 LIG1 -0.0586 31 C -3.1430 7.2465 -5.9866 C.ar 1 LIG1 0.0484 32 C -1.0974 6.8681 -7.2677 C.ar 1 LIG1 -0.0597 33 C -2.4378 6.5455 -6.9883 C.ar 1 LIG1 -0.0393 34 C 2.4137 3.7353 -6.7181 C.ar 1 LIG1 -0.0615 35 C 3.7491 2.4343 -5.1448 C.ar 1 LIG1 -0.0615 36 C 2.9933 2.5114 -6.3309 C.ar 1 LIG1 -0.0617 37 C -5.8099 7.1702 -8.0997 C.ar 1 LIG1 0.1969 38 C -6.7924 8.1772 -8.1857 C.ar 1 LIG1 -0.0157 39 C -6.8332 8.9658 -9.3510 C.ar 1 LIG1 -0.0453 40 C -5.8956 8.7193 -10.3771 C.ar 1 LIG1 0.0730 41 C -4.9484 7.6911 -10.1785 C.ar 1 LIG1 0.0414 42 C -5.8870 9.5479 -11.6512 C.3 1 LIG1 0.4188 43 H 2.9001 9.6597 -2.0531 H 1 LIG1 0.0384 44 H 3.9073 8.6751 -3.0944 H 1 LIG1 0.0384 45 H 2.1788 5.3990 -2.3046 H 1 LIG1 0.0307 46 H 1.4345 6.2902 -3.5829 H 1 LIG1 0.0307 47 H 2.8896 8.2470 -0.0957 H 1 LIG1 0.0304 48 H 2.4927 6.5591 -0.1432 H 1 LIG1 0.0304 49 H 3.6665 6.8914 -4.5422 H 1 LIG1 0.0314 50 H 4.4564 5.9534 -3.3101 H 1 LIG1 0.0314 51 H 0.2231 10.1714 -5.5166 H 1 LIG1 0.0400 52 H 4.6528 5.9898 -1.1319 H 1 LIG1 0.0264 53 H 5.0614 7.6779 -1.3636 H 1 LIG1 0.0264 54 H -1.9791 10.4650 -3.4602 H 1 LIG1 0.0272 55 H -0.6130 11.5164 -3.6460 H 1 LIG1 0.0272 56 H 6.2045 6.7444 0.6329 H 1 LIG1 0.0230 57 H 5.0787 8.0056 1.1256 H 1 LIG1 0.0230 58 H 4.6548 6.3080 1.3471 H 1 LIG1 0.0230 59 H -2.5593 12.4576 -4.8193 H 1 LIG1 0.0230 60 H -1.3054 12.0649 -5.9893 H 1 LIG1 0.0230 61 H -2.7139 11.0206 -5.8196 H 1 LIG1 0.0230 62 H -3.0325 8.7833 -4.4893 H 1 LIG1 0.0639 63 H 0.5781 8.1249 -6.7667 H 1 LIG1 0.0620 64 H -1.6626 8.7053 -2.9899 H 1 LIG1 0.2953 65 H 2.1412 5.8176 -6.2199 H 1 LIG1 0.0620 66 H 4.5040 3.5139 -3.4351 H 1 LIG1 0.0620 67 H -0.5611 6.3276 -8.0338 H 1 LIG1 0.0618 68 H -2.9085 5.7535 -7.5497 H 1 LIG1 0.0636 69 H 1.8322 3.7945 -7.6263 H 1 LIG1 0.0618 70 H 4.1921 1.4953 -4.8472 H 1 LIG1 0.0618 71 H 2.8572 1.6318 -6.9428 H 1 LIG1 0.0618 72 H -4.8315 7.4464 -4.8640 H 1 LIG1 0.1737 73 H -7.4933 8.3450 -7.3814 H 1 LIG1 0.0653 74 H -7.5708 9.7487 -9.4487 H 1 LIG1 0.0625 75 H -4.2042 7.4750 -10.9307 H 1 LIG1 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 1 37 1 5 2 42 1 6 3 42 1 7 4 42 1 8 5 12 1 9 5 21 1 10 6 17 2 11 7 21 1 12 7 64 1 13 10 31 1 14 10 72 1 15 11 37 ar 16 11 41 ar 17 12 13 1 18 12 14 1 19 12 15 1 20 13 17 1 21 13 43 1 22 13 44 1 23 14 18 1 24 14 45 1 25 14 46 1 26 15 20 1 27 15 47 1 28 15 48 1 29 16 17 1 30 16 19 1 31 16 21 2 32 18 24 1 33 18 49 1 34 18 50 1 35 19 22 1 36 19 23 1 37 19 51 1 38 20 25 1 39 20 52 1 40 20 53 1 41 22 26 1 42 22 54 1 43 22 55 1 44 23 27 ar 45 23 28 ar 46 24 29 ar 47 24 30 ar 48 25 56 1 49 25 57 1 50 25 58 1 51 26 59 1 52 26 60 1 53 26 61 1 54 27 31 ar 55 27 62 1 56 28 32 ar 57 28 63 1 58 29 34 ar 59 29 65 1 60 30 35 ar 61 30 66 1 62 31 33 ar 63 32 33 ar 64 32 67 1 65 33 68 1 66 34 36 ar 67 34 69 1 68 35 36 ar 69 35 70 1 70 36 71 1 71 37 38 ar 72 38 39 ar 73 38 73 1 74 39 40 ar 75 39 74 1 76 40 41 ar 77 40 42 1 78 41 75 1 @MOLECULE TIPRANAVIR 75 78 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -6.0456 5.6395 -8.5354 S.O2 1 LIG1 0.0896 2 F -7.2005 12.1464 -8.5169 F 1 LIG1 -0.1658 3 F -7.3902 11.7726 -10.6441 F 1 LIG1 -0.1658 4 F -9.1094 11.5494 -9.3526 F 1 LIG1 -0.1658 5 O 1.1771 5.5698 -3.2653 O.2 1 LIG1 -0.4571 6 O 0.9257 9.4024 -4.4985 O.2 1 LIG1 -0.2920 7 O -1.0778 5.2496 -3.4077 O.2 1 LIG1 -0.4799 8 O -5.2491 5.1974 -9.6910 O.2 1 LIG1 -0.1485 9 O -7.1629 4.8232 -8.0358 O.2 1 LIG1 -0.1485 10 N -4.9518 5.7812 -7.1918 N.pl3 1 LIG1 -0.2149 11 N -5.8192 8.1202 -9.5322 N.ar 1 LIG1 -0.2348 12 C 2.3622 6.3195 -3.5662 C.3 1 LIG1 0.1210 13 C 2.1303 7.8063 -3.2242 C.3 1 LIG1 0.0504 14 C 3.4250 5.6887 -2.6280 C.3 1 LIG1 -0.0084 15 C 2.6445 6.0340 -5.0726 C.3 1 LIG1 -0.0126 16 C -0.2853 7.4119 -3.8785 C.2 1 LIG1 0.0819 17 C 0.8864 8.3142 -3.9276 C.2 1 LIG1 0.1702 18 C 4.6708 6.5436 -2.3151 C.3 1 LIG1 -0.0241 19 C -1.6971 7.9685 -4.1554 C.3 1 LIG1 0.0190 20 C 3.9104 6.6689 -5.6731 C.3 1 LIG1 -0.0523 21 C -0.0653 6.1203 -3.5178 C.2 1 LIG1 0.2868 22 C -1.9454 9.4497 -3.7732 C.3 1 LIG1 -0.0447 23 C -2.1785 7.6464 -5.5667 C.ar 1 LIG1 -0.0379 24 C 5.7019 5.7704 -1.5157 C.ar 1 LIG1 -0.0472 25 C 3.9727 6.5122 -7.1965 C.3 1 LIG1 -0.0652 26 C -3.4336 9.8250 -3.7202 C.3 1 LIG1 -0.0644 27 C -3.3366 6.8614 -5.7591 C.ar 1 LIG1 -0.0356 28 C -1.4774 8.1298 -6.6921 C.ar 1 LIG1 -0.0579 29 C 6.7071 5.0369 -2.1805 C.ar 1 LIG1 -0.0586 30 C 5.6572 5.7755 -0.1055 C.ar 1 LIG1 -0.0586 31 C -3.7977 6.5613 -7.0574 C.ar 1 LIG1 0.0484 32 C -1.9256 7.8257 -7.9905 C.ar 1 LIG1 -0.0597 33 C -3.0798 7.0417 -8.1739 C.ar 1 LIG1 -0.0393 34 C 7.6632 4.3151 -1.4395 C.ar 1 LIG1 -0.0615 35 C 6.6137 5.0534 0.6348 C.ar 1 LIG1 -0.0615 36 C 7.6169 4.3235 -0.0318 C.ar 1 LIG1 -0.0617 37 C -6.6188 7.3190 -8.7962 C.ar 1 LIG1 0.1969 38 C -7.8276 7.7459 -8.2104 C.ar 1 LIG1 -0.0157 39 C -8.2288 9.0796 -8.4152 C.ar 1 LIG1 -0.0453 40 C -7.4104 9.9287 -9.1910 C.ar 1 LIG1 0.0730 41 C -6.2145 9.3966 -9.7206 C.ar 1 LIG1 0.0414 42 C -7.7894 11.3804 -9.4340 C.3 1 LIG1 0.4188 43 H 1.9863 7.9286 -2.1504 H 1 LIG1 0.0384 44 H 2.9877 8.4178 -3.5047 H 1 LIG1 0.0384 45 H 2.9524 5.4521 -1.6733 H 1 LIG1 0.0307 46 H 3.7350 4.7278 -3.0410 H 1 LIG1 0.0307 47 H 2.6987 4.9549 -5.2222 H 1 LIG1 0.0304 48 H 1.7899 6.3525 -5.6701 H 1 LIG1 0.0304 49 H 5.1447 6.9161 -3.2201 H 1 LIG1 0.0314 50 H 4.3872 7.4281 -1.7437 H 1 LIG1 0.0314 51 H -2.3480 7.4159 -3.4773 H 1 LIG1 0.0400 52 H 3.9583 7.7294 -5.4268 H 1 LIG1 0.0264 53 H 4.7963 6.1996 -5.2479 H 1 LIG1 0.0264 54 H -1.5084 9.6509 -2.7943 H 1 LIG1 0.0272 55 H -1.4555 10.1203 -4.4786 H 1 LIG1 0.0272 56 H 4.8852 6.9558 -7.5954 H 1 LIG1 0.0230 57 H 3.9601 5.4609 -7.4853 H 1 LIG1 0.0230 58 H 3.1269 7.0034 -7.6786 H 1 LIG1 0.0230 59 H -3.5586 10.8638 -3.4142 H 1 LIG1 0.0230 60 H -3.9098 9.7106 -4.6943 H 1 LIG1 0.0230 61 H -3.9739 9.2027 -3.0064 H 1 LIG1 0.0230 62 H -3.8827 6.4918 -4.9033 H 1 LIG1 0.0639 63 H -0.5927 8.7358 -6.5668 H 1 LIG1 0.0620 64 H -1.8736 5.7076 -3.6291 H 1 LIG1 0.2953 65 H 6.7463 5.0247 -3.2600 H 1 LIG1 0.0620 66 H 4.8889 6.3314 0.4118 H 1 LIG1 0.0620 67 H -1.3830 8.1944 -8.8484 H 1 LIG1 0.0618 68 H -3.4003 6.8180 -9.1794 H 1 LIG1 0.0636 69 H 8.4316 3.7544 -1.9510 H 1 LIG1 0.0618 70 H 6.5772 5.0590 1.7143 H 1 LIG1 0.0618 71 H 8.3499 3.7697 0.5361 H 1 LIG1 0.0618 72 H -5.3066 5.4050 -6.3253 H 1 LIG1 0.1737 73 H -8.4298 7.0736 -7.6173 H 1 LIG1 0.0653 74 H -9.1477 9.4412 -7.9777 H 1 LIG1 0.0625 75 H -5.5511 10.0125 -10.3097 H 1 LIG1 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 1 37 1 5 2 42 1 6 3 42 1 7 4 42 1 8 5 12 1 9 5 21 1 10 6 17 2 11 7 21 1 12 7 64 1 13 10 31 1 14 10 72 1 15 11 37 ar 16 11 41 ar 17 12 13 1 18 12 14 1 19 12 15 1 20 13 17 1 21 13 43 1 22 13 44 1 23 14 18 1 24 14 45 1 25 14 46 1 26 15 20 1 27 15 47 1 28 15 48 1 29 16 17 1 30 16 19 1 31 16 21 2 32 18 24 1 33 18 49 1 34 18 50 1 35 19 22 1 36 19 23 1 37 19 51 1 38 20 25 1 39 20 52 1 40 20 53 1 41 22 26 1 42 22 54 1 43 22 55 1 44 23 27 ar 45 23 28 ar 46 24 29 ar 47 24 30 ar 48 25 56 1 49 25 57 1 50 25 58 1 51 26 59 1 52 26 60 1 53 26 61 1 54 27 31 ar 55 27 62 1 56 28 32 ar 57 28 63 1 58 29 34 ar 59 29 65 1 60 30 35 ar 61 30 66 1 62 31 33 ar 63 32 33 ar 64 32 67 1 65 33 68 1 66 34 36 ar 67 34 69 1 68 35 36 ar 69 35 70 1 70 36 71 1 71 37 38 ar 72 38 39 ar 73 38 73 1 74 39 40 ar 75 39 74 1 76 40 41 ar 77 40 42 1 78 41 75 1 @MOLECULE TIPRANAVIR 75 78 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -5.6970 5.6315 -7.2156 S.O2 1 LIG1 0.0896 2 F -5.1727 11.3327 -10.5170 F 1 LIG1 -0.1658 3 F -5.2568 9.9698 -12.2011 F 1 LIG1 -0.1658 4 F -7.0866 10.7340 -11.3401 F 1 LIG1 -0.1658 5 O 0.8906 6.9287 -1.3167 O.2 1 LIG1 -0.4571 6 O 1.5951 9.6879 -4.1802 O.2 1 LIG1 -0.2920 7 O -1.3692 6.9985 -1.6328 O.2 1 LIG1 -0.4799 8 O -4.9404 4.5323 -7.8356 O.2 1 LIG1 -0.1485 9 O -7.0235 5.3924 -6.6260 O.2 1 LIG1 -0.1485 10 N -4.7244 6.2417 -5.9103 N.pl3 1 LIG1 -0.2149 11 N -4.7647 7.1788 -9.1994 N.ar 1 LIG1 -0.2348 12 C 2.2198 7.1534 -1.8055 C.3 1 LIG1 0.1210 13 C 2.3571 8.6389 -2.1970 C.3 1 LIG1 0.0504 14 C 2.4261 6.1378 -2.9724 C.3 1 LIG1 -0.0084 15 C 3.0883 6.8328 -0.5636 C.3 1 LIG1 -0.0126 16 C -0.0691 8.4683 -2.9301 C.2 1 LIG1 0.0819 17 C 1.2837 9.0048 -3.2066 C.2 1 LIG1 0.1702 18 C 3.5545 6.4436 -3.9797 C.3 1 LIG1 -0.0241 19 C -1.2923 9.0398 -3.6762 C.3 1 LIG1 0.0190 20 C 4.6140 6.9113 -0.7466 C.3 1 LIG1 -0.0523 21 C -0.1777 7.5058 -1.9769 C.2 1 LIG1 0.2868 22 C -1.2264 10.5352 -4.0765 C.3 1 LIG1 -0.0447 23 C -1.7195 8.1469 -4.8377 C.ar 1 LIG1 -0.0379 24 C 3.5781 5.4375 -5.1139 C.ar 1 LIG1 -0.0472 25 C 5.3665 6.8052 0.5846 C.3 1 LIG1 -0.0652 26 C -2.5925 11.1262 -4.4544 C.3 1 LIG1 -0.0644 27 C -3.0179 7.5924 -4.8657 C.ar 1 LIG1 -0.0356 28 C -0.8248 7.8618 -5.8917 C.ar 1 LIG1 -0.0579 29 C 2.7259 5.6088 -6.2255 C.ar 1 LIG1 -0.0586 30 C 4.4416 4.3233 -5.0597 C.ar 1 LIG1 -0.0586 31 C -3.4262 6.7638 -5.9312 C.ar 1 LIG1 0.0484 32 C -1.2208 7.0262 -6.9519 C.ar 1 LIG1 -0.0597 33 C -2.5159 6.4762 -6.9712 C.ar 1 LIG1 -0.0393 34 C 2.7383 4.6723 -7.2773 C.ar 1 LIG1 -0.0615 35 C 4.4541 3.3875 -6.1126 C.ar 1 LIG1 -0.0615 36 C 3.6029 3.5618 -7.2213 C.ar 1 LIG1 -0.0617 37 C -5.8024 7.0161 -8.3510 C.ar 1 LIG1 0.1969 38 C -6.9113 7.8844 -8.2965 C.ar 1 LIG1 -0.0157 39 C -6.9433 8.9754 -9.1855 C.ar 1 LIG1 -0.0453 40 C -5.8720 9.1550 -10.0870 C.ar 1 LIG1 0.0730 41 C -4.8070 8.2288 -10.0461 C.ar 1 LIG1 0.0414 42 C -5.8498 10.3222 -11.0602 C.3 1 LIG1 0.4188 43 H 2.2325 9.2754 -1.3207 H 1 LIG1 0.0384 44 H 3.3431 8.8534 -2.6084 H 1 LIG1 0.0384 45 H 2.5681 5.1385 -2.5591 H 1 LIG1 0.0307 46 H 1.5028 6.0709 -3.5488 H 1 LIG1 0.0307 47 H 2.8000 7.5152 0.2374 H 1 LIG1 0.0304 48 H 2.8362 5.8365 -0.1975 H 1 LIG1 0.0304 49 H 3.4217 7.4308 -4.4213 H 1 LIG1 0.0314 50 H 4.5307 6.4595 -3.5007 H 1 LIG1 0.0314 51 H -2.1027 9.0029 -2.9477 H 1 LIG1 0.0400 52 H 4.9495 6.0993 -1.3899 H 1 LIG1 0.0264 53 H 4.8927 7.8441 -1.2365 H 1 LIG1 0.0264 54 H -0.8219 11.1162 -3.2468 H 1 LIG1 0.0272 55 H -0.5529 10.6821 -4.9203 H 1 LIG1 0.0272 56 H 6.4443 6.8468 0.4257 H 1 LIG1 0.0230 57 H 5.0984 7.6215 1.2559 H 1 LIG1 0.0230 58 H 5.1411 5.8661 1.0907 H 1 LIG1 0.0230 59 H -2.5011 12.1856 -4.6948 H 1 LIG1 0.0230 60 H -3.0163 10.6275 -5.3263 H 1 LIG1 0.0230 61 H -3.3049 11.0335 -3.6343 H 1 LIG1 0.0230 62 H -3.7110 7.8091 -4.0658 H 1 LIG1 0.0639 63 H 0.1708 8.2789 -5.8936 H 1 LIG1 0.0620 64 H -2.0252 7.4269 -2.1601 H 1 LIG1 0.2953 65 H 2.0585 6.4571 -6.2721 H 1 LIG1 0.0620 66 H 5.0943 4.1820 -4.2106 H 1 LIG1 0.0620 67 H -0.5294 6.8059 -7.7519 H 1 LIG1 0.0618 68 H -2.7943 5.8344 -7.7924 H 1 LIG1 0.0636 69 H 2.0839 4.8055 -8.1262 H 1 LIG1 0.0618 70 H 5.1159 2.5351 -6.0691 H 1 LIG1 0.0618 71 H 3.6123 2.8435 -8.0277 H 1 LIG1 0.0618 72 H -5.2369 6.4264 -5.0609 H 1 LIG1 0.1737 73 H -7.7136 7.7235 -7.5917 H 1 LIG1 0.0653 74 H -7.7763 9.6627 -9.1683 H 1 LIG1 0.0625 75 H -3.9603 8.3334 -10.7084 H 1 LIG1 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 1 37 1 5 2 42 1 6 3 42 1 7 4 42 1 8 5 12 1 9 5 21 1 10 6 17 2 11 7 21 1 12 7 64 1 13 10 31 1 14 10 72 1 15 11 37 ar 16 11 41 ar 17 12 13 1 18 12 14 1 19 12 15 1 20 13 17 1 21 13 43 1 22 13 44 1 23 14 18 1 24 14 45 1 25 14 46 1 26 15 20 1 27 15 47 1 28 15 48 1 29 16 17 1 30 16 19 1 31 16 21 2 32 18 24 1 33 18 49 1 34 18 50 1 35 19 22 1 36 19 23 1 37 19 51 1 38 20 25 1 39 20 52 1 40 20 53 1 41 22 26 1 42 22 54 1 43 22 55 1 44 23 27 ar 45 23 28 ar 46 24 29 ar 47 24 30 ar 48 25 56 1 49 25 57 1 50 25 58 1 51 26 59 1 52 26 60 1 53 26 61 1 54 27 31 ar 55 27 62 1 56 28 32 ar 57 28 63 1 58 29 34 ar 59 29 65 1 60 30 35 ar 61 30 66 1 62 31 33 ar 63 32 33 ar 64 32 67 1 65 33 68 1 66 34 36 ar 67 34 69 1 68 35 36 ar 69 35 70 1 70 36 71 1 71 37 38 ar 72 38 39 ar 73 38 73 1 74 39 40 ar 75 39 74 1 76 40 41 ar 77 40 42 1 78 41 75 1 @MOLECULE ARFORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.3658 1.8270 0.3877 O.3 1 LIG1 -0.3859 2 O -3.0722 -4.4722 -6.3634 O.3 1 LIG1 -0.4951 3 O 1.2467 -2.2754 4.7942 O.3 1 LIG1 -0.5049 4 O 4.0801 -4.8539 3.1871 O.2 1 LIG1 -0.2792 5 N 0.3305 0.2579 -1.0098 N.3 1 LIG1 -0.3104 6 N 3.4819 -2.6935 2.9315 N.am 1 LIG1 -0.2852 7 C -0.0321 -0.4893 -2.2180 C.3 1 LIG1 0.0089 8 C -1.4530 -1.0640 -2.0453 C.3 1 LIG1 -0.0125 9 C 1.7225 0.7072 -0.9382 C.3 1 LIG1 0.0264 10 C 2.0425 1.3352 0.4304 C.3 1 LIG1 0.0927 11 C 0.0964 0.3807 -3.4852 C.3 1 LIG1 -0.0494 12 C -1.8997 -1.9475 -3.1979 C.ar 1 LIG1 -0.0457 13 C 1.8374 0.3580 1.5804 C.ar 1 LIG1 -0.0160 14 C 2.7256 -0.7222 1.7687 C.ar 1 LIG1 -0.0312 15 C -1.3620 -3.2415 -3.3459 C.ar 1 LIG1 -0.0551 16 C -2.8547 -1.4833 -4.1252 C.ar 1 LIG1 -0.0551 17 C 0.7491 0.5202 2.4611 C.ar 1 LIG1 -0.0525 18 C 2.5311 -1.6455 2.8172 C.ar 1 LIG1 0.0755 19 C 0.5600 -0.3803 3.5256 C.ar 1 LIG1 -0.0180 20 C -1.7740 -4.0608 -4.4143 C.ar 1 LIG1 -0.0197 21 C -3.2659 -2.3036 -5.1939 C.ar 1 LIG1 -0.0197 22 C 1.4474 -1.4583 3.7174 C.ar 1 LIG1 0.1380 23 C -2.7265 -3.6056 -5.3487 C.ar 1 LIG1 0.1201 24 C 3.2187 -3.9783 3.2078 C.2 1 LIG1 0.2042 25 C -4.0297 -4.0363 -7.3174 C.3 1 LIG1 0.0788 26 H 0.6512 -1.3334 -2.3209 H 1 LIG1 0.0461 27 H -1.5035 -1.6573 -1.1310 H 1 LIG1 0.0328 28 H -2.1694 -0.2512 -1.9159 H 1 LIG1 0.0328 29 H 1.9213 1.4419 -1.7182 H 1 LIG1 0.0453 30 H 2.3948 -0.1325 -1.1196 H 1 LIG1 0.0453 31 H 0.1186 -0.3025 -0.1899 H 1 LIG1 0.1223 32 H 1.3922 2.1983 0.5812 H 1 LIG1 0.0656 33 H -0.1918 -0.1719 -4.3793 H 1 LIG1 0.0245 34 H -0.5395 1.2644 -3.4242 H 1 LIG1 0.0245 35 H 1.1203 0.7144 -3.6495 H 1 LIG1 0.0245 36 H 3.5577 -0.8493 1.0910 H 1 LIG1 0.0641 37 H -0.6306 -3.6092 -2.6411 H 1 LIG1 0.0621 38 H -3.2738 -0.4929 -4.0232 H 1 LIG1 0.0621 39 H 0.0582 1.3402 2.3287 H 1 LIG1 0.0622 40 H 3.5344 2.3000 1.1883 H 1 LIG1 0.2103 41 H -0.2686 -0.2329 4.2028 H 1 LIG1 0.0655 42 H -1.3541 -5.0505 -4.5184 H 1 LIG1 0.0654 43 H -3.9975 -1.9096 -5.8825 H 1 LIG1 0.0654 44 H 4.4204 -2.4852 2.6240 H 1 LIG1 0.1546 45 H 0.5015 -2.0257 5.3186 H 1 LIG1 0.2922 46 H 2.1550 -4.1539 3.4279 H 1 LIG1 0.1255 47 H -4.1944 -4.8274 -8.0488 H 1 LIG1 0.0660 48 H -4.9894 -3.8170 -6.8477 H 1 LIG1 0.0660 49 H -3.6814 -3.1552 -7.8580 H 1 LIG1 0.0660 @BOND 1 1 40 1 2 1 10 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 9 1 9 5 31 1 10 5 7 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE ARFORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.2925 1.4046 0.1882 O.3 1 LIG1 -0.3859 2 O -3.7166 -3.8007 -6.3400 O.3 1 LIG1 -0.4951 3 O 0.6115 -2.0994 4.8797 O.3 1 LIG1 -0.5049 4 O 2.9697 -5.0785 3.1985 O.2 1 LIG1 -0.2792 5 N 1.0580 -0.1837 -1.1542 N.3 1 LIG1 -0.3104 6 N 2.7303 -2.8453 2.9841 N.am 1 LIG1 -0.2852 7 C 0.1080 -0.5062 -2.2226 C.3 1 LIG1 0.0089 8 C 0.0998 -2.0329 -2.4420 C.3 1 LIG1 -0.0125 9 C 1.0523 1.2083 -0.6950 C.3 1 LIG1 0.0264 10 C 1.9276 1.4132 0.5575 C.3 1 LIG1 0.0927 11 C 0.4253 0.2691 -3.5175 C.3 1 LIG1 -0.0494 12 C -0.9267 -2.4986 -3.4608 C.ar 1 LIG1 -0.0457 13 C 1.5903 0.4543 1.6943 C.ar 1 LIG1 -0.0160 14 C 2.2944 -0.7588 1.8590 C.ar 1 LIG1 -0.0312 15 C -0.5196 -2.9236 -4.7415 C.ar 1 LIG1 -0.0551 16 C -2.2964 -2.5107 -3.1294 C.ar 1 LIG1 -0.0551 17 C 0.5497 0.7740 2.5893 C.ar 1 LIG1 -0.0525 18 C 1.9621 -1.6547 2.8967 C.ar 1 LIG1 0.0755 19 C 0.2279 -0.0995 3.6443 C.ar 1 LIG1 -0.0180 20 C -1.4763 -3.3523 -5.6813 C.ar 1 LIG1 -0.0197 21 C -3.2527 -2.9401 -4.0702 C.ar 1 LIG1 -0.0197 22 C 0.9316 -1.3089 3.8119 C.ar 1 LIG1 0.1380 23 C -2.8492 -3.3664 -5.3607 C.ar 1 LIG1 0.1201 24 C 2.2632 -4.0745 3.2432 C.2 1 LIG1 0.2042 25 C -5.1047 -3.8239 -6.0410 C.3 1 LIG1 0.0788 26 H -0.8918 -0.2175 -1.8956 H 1 LIG1 0.0461 27 H 1.0911 -2.3693 -2.7498 H 1 LIG1 0.0328 28 H -0.1105 -2.5409 -1.4996 H 1 LIG1 0.0328 29 H 0.0297 1.4964 -0.4482 H 1 LIG1 0.0453 30 H 1.3817 1.8834 -1.4848 H 1 LIG1 0.0453 31 H 0.9052 -0.7991 -0.3613 H 1 LIG1 0.1223 32 H 1.7398 2.4232 0.9242 H 1 LIG1 0.0656 33 H -0.2718 0.0149 -4.3157 H 1 LIG1 0.0245 34 H 0.3498 1.3468 -3.3770 H 1 LIG1 0.0245 35 H 1.4314 0.0468 -3.8746 H 1 LIG1 0.0245 36 H 3.0863 -1.0151 1.1697 H 1 LIG1 0.0641 37 H 0.5268 -2.9189 -5.0098 H 1 LIG1 0.0621 38 H -2.6189 -2.1885 -2.1501 H 1 LIG1 0.0621 39 H -0.0012 1.6961 2.4746 H 1 LIG1 0.0622 40 H 3.8066 1.6662 0.9365 H 1 LIG1 0.2103 41 H -0.5602 0.1692 4.3325 H 1 LIG1 0.0655 42 H -1.1531 -3.6741 -6.6604 H 1 LIG1 0.0654 43 H -4.2912 -2.9329 -3.7766 H 1 LIG1 0.0654 44 H 3.6873 -2.7877 2.6687 H 1 LIG1 0.1546 45 H -0.0792 -1.7411 5.4157 H 1 LIG1 0.2922 46 H 1.1872 -4.0779 3.4731 H 1 LIG1 0.1255 47 H -5.6535 -4.1880 -6.9094 H 1 LIG1 0.0660 48 H -5.3223 -4.4947 -5.2089 H 1 LIG1 0.0660 49 H -5.4795 -2.8260 -5.8092 H 1 LIG1 0.0660 @BOND 1 1 40 1 2 1 10 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 9 1 9 5 31 1 10 5 7 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE ARFORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8109 2.3881 1.1071 O.3 1 LIG1 -0.3859 2 O -1.5594 -4.4598 -7.0371 O.3 1 LIG1 -0.4951 3 O 2.5459 -2.9737 4.2246 O.3 1 LIG1 -0.5049 4 O -1.5711 -3.3759 4.6142 O.2 1 LIG1 -0.2792 5 N 0.4257 0.1176 -0.8965 N.3 1 LIG1 -0.3104 6 N -0.1272 -1.7943 3.9041 N.am 1 LIG1 -0.2852 7 C 0.2317 -0.4687 -2.2256 C.3 1 LIG1 0.0089 8 C -0.8411 -1.5731 -2.1346 C.3 1 LIG1 -0.0125 9 C 1.5437 1.0572 -0.7715 C.3 1 LIG1 0.0264 10 C 1.8006 1.4671 0.6925 C.3 1 LIG1 0.0927 11 C -0.1224 0.6057 -3.2738 C.3 1 LIG1 -0.0494 12 C -1.0559 -2.3256 -3.4369 C.ar 1 LIG1 -0.0457 13 C 1.9692 0.2782 1.6325 C.ar 1 LIG1 -0.0160 14 C 0.8747 -0.2372 2.3611 C.ar 1 LIG1 -0.0312 15 C -0.0962 -3.2565 -3.8818 C.ar 1 LIG1 -0.0551 16 C -2.2144 -2.1019 -4.2083 C.ar 1 LIG1 -0.0551 17 C 3.2342 -0.3279 1.7686 C.ar 1 LIG1 -0.0525 18 C 1.0299 -1.3529 3.2100 C.ar 1 LIG1 0.0755 19 C 3.4063 -1.4243 2.6333 C.ar 1 LIG1 -0.0180 20 C -0.2933 -3.9535 -5.0891 C.ar 1 LIG1 -0.0197 21 C -2.4105 -2.7995 -5.4162 C.ar 1 LIG1 -0.0197 22 C 2.3158 -1.9378 3.3633 C.ar 1 LIG1 0.1380 23 C -1.4471 -3.7356 -5.8695 C.ar 1 LIG1 0.1201 24 C -0.5008 -3.0670 4.0962 C.2 1 LIG1 0.2042 25 C -2.7127 -4.2576 -7.8406 C.3 1 LIG1 0.0788 26 H 1.1641 -0.9434 -2.5341 H 1 LIG1 0.0461 27 H -0.5598 -2.3000 -1.3711 H 1 LIG1 0.0328 28 H -1.7890 -1.1440 -1.8058 H 1 LIG1 0.0328 29 H 1.3767 1.9486 -1.3760 H 1 LIG1 0.0453 30 H 2.4482 0.5861 -1.1582 H 1 LIG1 0.0453 31 H 0.5293 -0.6206 -0.2072 H 1 LIG1 0.1223 32 H 2.7360 2.0278 0.7142 H 1 LIG1 0.0656 33 H -0.2830 0.1655 -4.2578 H 1 LIG1 0.0245 34 H -1.0318 1.1411 -2.9992 H 1 LIG1 0.0245 35 H 0.6750 1.3384 -3.3929 H 1 LIG1 0.0245 36 H -0.1004 0.2161 2.2531 H 1 LIG1 0.0641 37 H 0.7949 -3.4378 -3.2988 H 1 LIG1 0.0621 38 H -2.9571 -1.3903 -3.8785 H 1 LIG1 0.0621 39 H 4.0808 0.0518 1.2151 H 1 LIG1 0.0622 40 H 1.0577 2.7323 1.9518 H 1 LIG1 0.2103 41 H 4.3865 -1.8657 2.7401 H 1 LIG1 0.0655 42 H 0.4497 -4.6639 -5.4208 H 1 LIG1 0.0654 43 H -3.3099 -2.5976 -5.9776 H 1 LIG1 0.0654 44 H -0.8095 -1.0878 4.1365 H 1 LIG1 0.1546 45 H 3.4484 -3.2528 4.2401 H 1 LIG1 0.2922 46 H 0.2417 -3.7867 3.7202 H 1 LIG1 0.1255 47 H -2.6540 -4.8970 -8.7213 H 1 LIG1 0.0660 48 H -3.6246 -4.5207 -7.3028 H 1 LIG1 0.0660 49 H -2.7817 -3.2255 -8.1868 H 1 LIG1 0.0660 @BOND 1 1 40 1 2 1 10 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 9 1 9 5 31 1 10 5 7 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE ARFORMOTEROL 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5147 2.6544 1.1577 O.3 1 LIG1 -0.3859 2 O -2.6316 -3.8676 -7.0633 O.3 1 LIG1 -0.4951 3 O 1.7187 -2.8804 4.3299 O.3 1 LIG1 -0.5049 4 O -2.3513 -2.2584 4.8854 O.2 1 LIG1 -0.2792 5 N 1.3291 -0.0197 -1.3806 N.3 1 LIG1 -0.3104 6 N -0.6087 -1.1107 4.0268 N.am 1 LIG1 -0.2852 7 C 0.4245 -0.4067 -2.4675 C.3 1 LIG1 0.0089 8 C 0.8347 -1.7986 -2.9903 C.3 1 LIG1 -0.0125 9 C 0.9572 1.1940 -0.6503 C.3 1 LIG1 0.0264 10 C 1.8729 1.4232 0.5658 C.3 1 LIG1 0.0927 11 C 0.3949 0.6530 -3.5878 C.3 1 LIG1 -0.0494 12 C -0.0979 -2.3514 -4.0548 C.ar 1 LIG1 -0.0457 13 C 1.8114 0.2747 1.5641 C.ar 1 LIG1 -0.0160 14 C 0.6609 0.0760 2.3565 C.ar 1 LIG1 -0.0312 15 C 0.3050 -2.3942 -5.4048 C.ar 1 LIG1 -0.0551 16 C -1.3749 -2.8285 -3.6973 C.ar 1 LIG1 -0.0551 17 C 2.9029 -0.6072 1.6961 C.ar 1 LIG1 -0.0525 18 C 0.5856 -0.9982 3.2677 C.ar 1 LIG1 0.0755 19 C 2.8485 -1.6670 2.6199 C.ar 1 LIG1 -0.0180 20 C -0.5649 -2.9062 -6.3863 C.ar 1 LIG1 -0.0197 21 C -2.2443 -3.3408 -4.6799 C.ar 1 LIG1 -0.0197 22 C 1.7015 -1.8658 3.4146 C.ar 1 LIG1 0.1380 23 C -1.8453 -3.3841 -6.0396 C.ar 1 LIG1 0.1201 24 C -1.2646 -2.2441 4.3125 C.2 1 LIG1 0.2042 25 C -3.9258 -4.3543 -6.7392 C.3 1 LIG1 0.0788 26 H -0.5848 -0.4942 -2.0629 H 1 LIG1 0.0461 27 H 1.8511 -1.7623 -3.3856 H 1 LIG1 0.0328 28 H 0.8587 -2.5116 -2.1648 H 1 LIG1 0.0328 29 H -0.0795 1.1258 -0.3177 H 1 LIG1 0.0453 30 H 1.0192 2.0619 -1.3066 H 1 LIG1 0.0453 31 H 1.4174 -0.7896 -0.7243 H 1 LIG1 0.1223 32 H 2.9007 1.5311 0.2158 H 1 LIG1 0.0656 33 H -0.2638 0.3535 -4.4028 H 1 LIG1 0.0245 34 H 0.0232 1.6133 -3.2322 H 1 LIG1 0.0245 35 H 1.3885 0.8119 -4.0080 H 1 LIG1 0.0245 36 H -0.1779 0.7495 2.2525 H 1 LIG1 0.0641 37 H 1.2806 -2.0313 -5.6938 H 1 LIG1 0.0621 38 H -1.6930 -2.8016 -2.6653 H 1 LIG1 0.0621 39 H 3.7899 -0.4707 1.0945 H 1 LIG1 0.0622 40 H 2.1358 2.8480 1.8432 H 1 LIG1 0.2103 41 H 3.6997 -2.3242 2.7224 H 1 LIG1 0.0655 42 H -0.2463 -2.9324 -7.4181 H 1 LIG1 0.0654 43 H -3.2137 -3.6949 -4.3640 H 1 LIG1 0.0654 44 H -1.0912 -0.2495 4.2370 H 1 LIG1 0.1546 45 H 2.5291 -3.3662 4.3336 H 1 LIG1 0.2922 46 H -0.7338 -3.1404 3.9581 H 1 LIG1 0.1255 47 H -4.4187 -4.6982 -7.6484 H 1 LIG1 0.0660 48 H -3.8733 -5.2004 -6.0527 H 1 LIG1 0.0660 49 H -4.5483 -3.5721 -6.3027 H 1 LIG1 0.0660 @BOND 1 1 40 1 2 1 10 1 3 2 23 1 4 2 25 1 5 3 22 1 6 3 45 1 7 4 24 2 8 5 9 1 9 5 31 1 10 5 7 1 11 6 18 1 12 6 24 am 13 6 44 1 14 7 8 1 15 7 11 1 16 7 26 1 17 8 12 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 13 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 15 ar 29 12 16 ar 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 14 36 1 34 15 20 ar 35 15 37 1 36 16 21 ar 37 16 38 1 38 17 19 ar 39 17 39 1 40 18 22 ar 41 19 22 ar 42 19 41 1 43 20 23 ar 44 20 42 1 45 21 23 ar 46 21 43 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @MOLECULE VARENICLINE 29 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1774 1.5374 -0.1686 N.3 1 LIG1 -0.3148 2 N -1.6944 1.1278 5.4351 N.ar 1 LIG1 -0.2519 3 N -0.0728 3.4336 5.4363 N.ar 1 LIG1 -0.2519 4 C 0.8187 -0.3569 1.3449 C.3 1 LIG1 -0.0024 5 C 2.1763 1.5735 1.3459 C.3 1 LIG1 -0.0024 6 C 2.2922 0.0495 1.1571 C.3 1 LIG1 -0.0370 7 C 0.4231 0.5170 2.5139 C.ar 1 LIG1 -0.0374 8 C 1.2195 1.6494 2.5145 C.ar 1 LIG1 -0.0374 9 C 0.0819 0.0844 0.0522 C.3 1 LIG1 0.0028 10 C 1.5124 2.1185 0.0533 C.3 1 LIG1 0.0028 11 C -0.5659 0.3163 3.4874 C.ar 1 LIG1 -0.0305 12 C 1.0735 2.6474 3.4886 C.ar 1 LIG1 -0.0305 13 C -0.7436 1.3032 4.4869 C.ar 1 LIG1 0.0894 14 C 0.0841 2.4801 4.4875 C.ar 1 LIG1 0.0894 15 C -1.8347 2.0892 6.3709 C.ar 1 LIG1 0.0464 16 C -1.0255 3.2399 6.3715 C.ar 1 LIG1 0.0464 17 H 0.6992 -1.4202 1.5547 H 1 LIG1 0.0361 18 H 3.1364 2.0454 1.5565 H 1 LIG1 0.0361 19 H 2.9056 -0.3823 1.9498 H 1 LIG1 0.0278 20 H 2.7222 -0.2524 0.2009 H 1 LIG1 0.0278 21 H -0.9736 -0.1824 0.1104 H 1 LIG1 0.0430 22 H 0.4937 -0.4405 -0.8105 H 1 LIG1 0.0430 23 H 2.1461 1.9091 -0.8092 H 1 LIG1 0.0430 24 H 1.4065 3.2020 0.1122 H 1 LIG1 0.0430 25 H -0.1863 1.7937 -1.0755 H 1 LIG1 0.1220 26 H -1.1801 -0.5720 3.4715 H 1 LIG1 0.0642 27 H 1.7017 3.5258 3.4736 H 1 LIG1 0.0642 28 H -2.5960 1.9395 7.1222 H 1 LIG1 0.0845 29 H -1.1424 4.0064 7.1233 H 1 LIG1 0.0845 @BOND 1 1 9 1 2 1 10 1 3 1 25 1 4 2 13 ar 5 2 15 ar 6 3 14 ar 7 3 16 ar 8 4 6 1 9 4 7 1 10 4 9 1 11 4 17 1 12 5 6 1 13 5 8 1 14 5 10 1 15 5 18 1 16 6 19 1 17 6 20 1 18 7 8 ar 19 7 11 ar 20 8 12 ar 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 13 ar 26 11 26 1 27 12 14 ar 28 12 27 1 29 13 14 ar 30 15 16 ar 31 15 28 1 32 16 29 1 @MOLECULE VARENICLINE 29 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.6075 -0.3089 0.0422 N.3 1 LIG1 -0.3148 2 N -1.8517 1.4170 5.3495 N.ar 1 LIG1 -0.2519 3 N 0.7252 2.3786 5.9676 N.ar 1 LIG1 -0.2519 4 C -0.3725 1.1971 0.5591 C.3 1 LIG1 -0.0024 5 C 1.7898 2.0041 1.0778 C.3 1 LIG1 -0.0024 6 C 0.6659 2.2182 0.0360 C.3 1 LIG1 -0.0370 7 C -0.2837 1.4519 2.0417 C.ar 1 LIG1 -0.0374 8 C 0.9770 1.9224 2.3441 C.ar 1 LIG1 -0.0374 9 C 0.1534 -0.2359 0.2698 C.3 1 LIG1 0.0028 10 C 2.4466 0.6199 0.8199 C.3 1 LIG1 0.0028 11 C -1.2571 1.2724 3.0355 C.ar 1 LIG1 -0.0305 12 C 1.3439 2.2431 3.6594 C.ar 1 LIG1 -0.0305 13 C -0.9254 1.5844 4.3759 C.ar 1 LIG1 0.0894 14 C 0.3893 2.0750 4.6913 C.ar 1 LIG1 0.0894 15 C -1.4975 1.7249 6.6142 C.ar 1 LIG1 0.0464 16 C -0.2116 2.2048 6.9226 C.ar 1 LIG1 0.0464 17 H -1.3801 1.3642 0.1772 H 1 LIG1 0.0361 18 H 2.5149 2.8178 1.1115 H 1 LIG1 0.0361 19 H 0.9720 2.0637 -0.9998 H 1 LIG1 0.0278 20 H 0.2691 3.2321 0.1129 H 1 LIG1 0.0278 21 H -0.3225 -0.6236 -0.6311 H 1 LIG1 0.0430 22 H -0.1285 -0.9127 1.0774 H 1 LIG1 0.0430 23 H 2.7341 0.1556 1.7641 H 1 LIG1 0.0430 24 H 3.3689 0.7540 0.2544 H 1 LIG1 0.0430 25 H 1.7633 -0.0992 -0.9335 H 1 LIG1 0.1220 26 H -2.2394 0.9021 2.7815 H 1 LIG1 0.0642 27 H 2.3359 2.6095 3.8790 H 1 LIG1 0.0642 28 H -2.2434 1.5878 7.3831 H 1 LIG1 0.0845 29 H 0.0663 2.4498 7.9371 H 1 LIG1 0.0845 @BOND 1 1 9 1 2 1 10 1 3 1 25 1 4 2 13 ar 5 2 15 ar 6 3 14 ar 7 3 16 ar 8 4 6 1 9 4 7 1 10 4 9 1 11 4 17 1 12 5 6 1 13 5 8 1 14 5 10 1 15 5 18 1 16 6 19 1 17 6 20 1 18 7 8 ar 19 7 11 ar 20 8 12 ar 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 13 ar 26 11 26 1 27 12 14 ar 28 12 27 1 29 13 14 ar 30 15 16 ar 31 15 28 1 32 16 29 1 @MOLECULE GRISEOFULVIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.8610 4.6881 -0.6422 Cl 1 LIG1 -0.0759 2 O 0.0280 1.7681 -0.1995 O.3 1 LIG1 -0.4674 3 O -0.4448 0.3568 -2.3865 O.2 1 LIG1 -0.4947 4 O 1.6169 -1.3763 0.2727 O.2 1 LIG1 -0.2870 5 O -2.8207 -2.8542 0.2473 O.2 1 LIG1 -0.2926 6 O 4.3247 -0.1075 0.1657 O.3 1 LIG1 -0.4942 7 O 3.9729 4.6945 -0.4790 O.3 1 LIG1 -0.4934 8 C -0.1231 0.3511 -0.0028 C.3 1 LIG1 0.2313 9 C -0.9797 0.1182 1.2758 C.3 1 LIG1 0.0177 10 C -1.3868 -1.3622 1.4302 C.3 1 LIG1 0.0170 11 C 1.3134 -0.1947 0.1087 C.2 1 LIG1 0.2213 12 C -0.7845 -0.2943 -1.2198 C.2 1 LIG1 0.1521 13 C -0.3373 0.6451 2.5739 C.3 1 LIG1 -0.0575 14 C 2.1852 0.9591 -0.0233 C.ar 1 LIG1 0.1068 15 C 1.3671 2.0667 -0.1989 C.ar 1 LIG1 0.1585 16 C -2.0257 -1.9216 0.1550 C.2 1 LIG1 0.1598 17 C -1.6539 -1.3310 -1.1428 C.2 1 LIG1 0.0228 18 C 3.5897 1.0465 -0.0053 C.ar 1 LIG1 0.1378 19 C 1.9188 3.3493 -0.3629 C.ar 1 LIG1 0.1250 20 C 4.1503 2.3411 -0.1689 C.ar 1 LIG1 0.0242 21 C 3.3334 3.4873 -0.3288 C.ar 1 LIG1 0.1454 22 C -1.0162 -0.1107 -3.6011 C.3 1 LIG1 0.0785 23 C 5.7402 -0.0001 0.1803 C.3 1 LIG1 0.0788 24 C 3.6485 5.6914 0.4806 C.3 1 LIG1 0.0789 25 H -1.9009 0.6883 1.1418 H 1 LIG1 0.0350 26 H -0.5201 -1.9746 1.6789 H 1 LIG1 0.0349 27 H -2.0928 -1.4701 2.2540 H 1 LIG1 0.0349 28 H -1.0265 0.5493 3.4133 H 1 LIG1 0.0234 29 H 0.5682 0.0959 2.8333 H 1 LIG1 0.0234 30 H -0.0760 1.7000 2.4877 H 1 LIG1 0.0234 31 H -2.1286 -1.7536 -2.0150 H 1 LIG1 0.0687 32 H 5.2197 2.4870 -0.1653 H 1 LIG1 0.0692 33 H -0.6449 0.4953 -4.4273 H 1 LIG1 0.0660 34 H -0.7374 -1.1460 -3.8024 H 1 LIG1 0.0660 35 H -2.1034 -0.0223 -3.5923 H 1 LIG1 0.0660 36 H 6.1742 -0.9897 0.3227 H 1 LIG1 0.0660 37 H 6.1198 0.3937 -0.7635 H 1 LIG1 0.0660 38 H 6.0836 0.6317 1.0005 H 1 LIG1 0.0660 39 H 4.5500 6.2470 0.7382 H 1 LIG1 0.0660 40 H 2.9328 6.4041 0.0716 H 1 LIG1 0.0660 41 H 3.2429 5.2744 1.4043 H 1 LIG1 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 8 1 4 3 12 1 5 3 22 1 6 4 11 2 7 5 16 2 8 6 18 1 9 6 23 1 10 7 21 1 11 7 24 1 12 8 9 1 13 8 11 1 14 8 12 1 15 9 10 1 16 9 13 1 17 9 25 1 18 10 16 1 19 10 26 1 20 10 27 1 21 11 14 1 22 12 17 2 23 13 28 1 24 13 29 1 25 13 30 1 26 14 15 ar 27 14 18 ar 28 15 19 ar 29 16 17 1 30 17 31 1 31 18 20 ar 32 19 21 ar 33 20 21 ar 34 20 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE GRISEOFULVIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5587 4.5746 -0.0571 Cl 1 LIG1 -0.0759 2 O 0.0471 1.5655 -0.3665 O.3 1 LIG1 -0.4674 3 O 0.1241 -0.5357 1.8130 O.2 1 LIG1 -0.4947 4 O 1.9609 -1.4122 -0.6544 O.2 1 LIG1 -0.2870 5 O -3.8314 -1.4341 -0.7180 O.2 1 LIG1 -0.2926 6 O 4.5222 0.1214 -0.3806 O.3 1 LIG1 -0.4942 7 O 3.6532 4.8688 0.1733 O.3 1 LIG1 -0.4934 8 C 0.0481 0.1353 -0.5163 C.3 1 LIG1 0.2313 9 C -0.6382 -0.2388 -1.8641 C.3 1 LIG1 0.0177 10 C -2.1659 -0.0880 -1.7676 C.3 1 LIG1 0.0170 11 C 1.5363 -0.2650 -0.5184 C.2 1 LIG1 0.2213 12 C -0.6728 -0.4928 0.6861 C.2 1 LIG1 0.1521 13 C -0.0908 0.5274 -3.0848 C.3 1 LIG1 -0.0575 14 C 2.2797 0.9699 -0.3431 C.ar 1 LIG1 0.1068 15 C 1.3462 1.9934 -0.2569 C.ar 1 LIG1 0.1585 16 C -2.7294 -0.9025 -0.6031 C.2 1 LIG1 0.1598 17 C -1.9301 -0.9952 0.6282 C.2 1 LIG1 0.0228 18 C 3.6667 1.1976 -0.2754 C.ar 1 LIG1 0.1378 19 C 1.7559 3.3277 -0.0890 C.ar 1 LIG1 0.1250 20 C 4.0839 2.5440 -0.1023 C.ar 1 LIG1 0.0242 21 C 3.1477 3.6014 0.0084 C.ar 1 LIG1 0.1454 22 C -0.4111 -1.1234 2.9915 C.3 1 LIG1 0.0785 23 C 5.9181 0.3704 -0.3098 C.3 1 LIG1 0.0788 24 C 3.2255 5.5604 1.3388 C.3 1 LIG1 0.0789 25 H -0.4423 -1.2965 -2.0529 H 1 LIG1 0.0350 26 H -2.4349 0.9588 -1.6241 H 1 LIG1 0.0349 27 H -2.6379 -0.4167 -2.6940 H 1 LIG1 0.0349 28 H -0.5849 0.2018 -4.0005 H 1 LIG1 0.0234 29 H -0.2545 1.6011 -2.9886 H 1 LIG1 0.0234 30 H 0.9782 0.3641 -3.2217 H 1 LIG1 0.0234 31 H -2.4099 -1.4598 1.4758 H 1 LIG1 0.0687 32 H 5.1315 2.7965 -0.0405 H 1 LIG1 0.0692 33 H 0.3337 -1.0726 3.7856 H 1 LIG1 0.0660 34 H -1.2972 -0.5902 3.3387 H 1 LIG1 0.0660 35 H -0.6558 -2.1755 2.8389 H 1 LIG1 0.0660 36 H 6.4567 -0.5721 -0.4076 H 1 LIG1 0.0660 37 H 6.2479 1.0240 -1.1184 H 1 LIG1 0.0660 38 H 6.1962 0.8112 0.6484 H 1 LIG1 0.0660 39 H 4.0626 6.1274 1.7459 H 1 LIG1 0.0660 40 H 2.4364 6.2725 1.0988 H 1 LIG1 0.0660 41 H 2.8693 4.8896 2.1228 H 1 LIG1 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 8 1 4 3 12 1 5 3 22 1 6 4 11 2 7 5 16 2 8 6 18 1 9 6 23 1 10 7 21 1 11 7 24 1 12 8 9 1 13 8 11 1 14 8 12 1 15 9 10 1 16 9 13 1 17 9 25 1 18 10 16 1 19 10 26 1 20 10 27 1 21 11 14 1 22 12 17 2 23 13 28 1 24 13 29 1 25 13 30 1 26 14 15 ar 27 14 18 ar 28 15 19 ar 29 16 17 1 30 17 31 1 31 18 20 ar 32 19 21 ar 33 20 21 ar 34 20 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE GRISEOFULVIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5638 4.4774 0.7488 Cl 1 LIG1 -0.0759 2 O 0.0515 1.4802 0.3407 O.3 1 LIG1 -0.4674 3 O 0.1019 -0.0436 -2.2759 O.2 1 LIG1 -0.4947 4 O 1.9642 -1.4784 -0.1071 O.2 1 LIG1 -0.2870 5 O -3.8272 -1.5218 0.0124 O.2 1 LIG1 -0.2926 6 O 4.5245 0.0795 -0.0369 O.3 1 LIG1 -0.4942 7 O 3.6561 4.8216 0.5613 O.3 1 LIG1 -0.4934 8 C 0.0522 0.0554 0.1468 C.3 1 LIG1 0.2313 9 C -0.6201 -0.6287 1.3747 C.3 1 LIG1 0.0177 10 C -2.1484 -0.4612 1.3334 C.3 1 LIG1 0.0170 11 C 1.5397 -0.3322 0.0377 C.2 1 LIG1 0.2213 12 C -0.6827 -0.2704 -1.1625 C.2 1 LIG1 0.1521 13 C -0.0584 -0.1735 2.7363 C.3 1 LIG1 -0.0575 14 C 2.2829 0.9099 0.1523 C.ar 1 LIG1 0.1068 15 C 1.3499 1.9235 0.3216 C.ar 1 LIG1 0.1585 16 C -2.7257 -0.9768 0.0150 C.2 1 LIG1 0.1598 17 C -1.9400 -0.7737 -1.2117 C.2 1 LIG1 0.0228 18 C 3.6694 1.1489 0.1256 C.ar 1 LIG1 0.1378 19 C 1.7596 3.2600 0.4708 C.ar 1 LIG1 0.1250 20 C 4.0866 2.4985 0.2725 C.ar 1 LIG1 0.0242 21 C 3.1507 3.5508 0.4261 C.ar 1 LIG1 0.1454 22 C -0.4468 -0.3355 -3.5543 C.3 1 LIG1 0.0785 23 C 5.9198 0.3399 -0.0617 C.3 1 LIG1 0.0788 24 C 3.2168 5.7696 -0.4021 C.3 1 LIG1 0.0789 25 H -0.4236 -1.7008 1.3049 H 1 LIG1 0.0350 26 H -2.6108 -1.0010 2.1603 H 1 LIG1 0.0349 27 H -2.4175 0.5894 1.4453 H 1 LIG1 0.0349 28 H -0.5429 -0.7077 3.5539 H 1 LIG1 0.0234 29 H 1.0119 -0.3633 2.8189 H 1 LIG1 0.0234 30 H -0.2216 0.8922 2.8995 H 1 LIG1 0.0234 31 H -2.4295 -1.0245 -2.1401 H 1 LIG1 0.0687 32 H 5.1338 2.7597 0.2611 H 1 LIG1 0.0692 33 H 0.2893 -0.0968 -4.3218 H 1 LIG1 0.0660 34 H -0.6913 -1.3941 -3.6531 H 1 LIG1 0.0660 35 H -1.3360 0.2637 -3.7554 H 1 LIG1 0.0660 36 H 6.4581 -0.5981 -0.1963 H 1 LIG1 0.0660 37 H 6.1882 0.9959 -0.8909 H 1 LIG1 0.0660 38 H 6.2593 0.7834 0.8753 H 1 LIG1 0.0660 39 H 4.0502 6.4180 -0.6720 H 1 LIG1 0.0660 40 H 2.8511 5.3036 -1.3190 H 1 LIG1 0.0660 41 H 2.4313 6.4034 0.0086 H 1 LIG1 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 8 1 4 3 12 1 5 3 22 1 6 4 11 2 7 5 16 2 8 6 18 1 9 6 23 1 10 7 21 1 11 7 24 1 12 8 9 1 13 8 11 1 14 8 12 1 15 9 10 1 16 9 13 1 17 9 25 1 18 10 16 1 19 10 26 1 20 10 27 1 21 11 14 1 22 12 17 2 23 13 28 1 24 13 29 1 25 13 30 1 26 14 15 ar 27 14 18 ar 28 15 19 ar 29 16 17 1 30 17 31 1 31 18 20 ar 32 19 21 ar 33 20 21 ar 34 20 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE GRISEOFULVIN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.0637 4.5420 -1.3650 Cl 1 LIG1 -0.0759 2 O 0.1659 1.6547 -0.8433 O.3 1 LIG1 -0.4674 3 O -1.0065 1.1181 1.4672 O.2 1 LIG1 -0.4947 4 O 1.6069 -1.3760 0.3287 O.2 1 LIG1 -0.2870 5 O -2.7446 -2.9293 -0.4011 O.2 1 LIG1 -0.2926 6 O 4.2609 -0.0499 0.7179 O.3 1 LIG1 -0.4942 7 O 4.0464 4.6558 -0.4691 O.3 1 LIG1 -0.4934 8 C -0.0188 0.2584 -0.5506 C.3 1 LIG1 0.2313 9 C -0.4885 -0.4602 -1.8490 C.3 1 LIG1 0.0177 10 C -0.9347 -1.9111 -1.5709 C.3 1 LIG1 0.0170 11 C 1.3491 -0.2288 -0.0355 C.2 1 LIG1 0.2213 12 C -1.0425 0.0730 0.5687 C.2 1 LIG1 0.1521 13 C 0.5324 -0.4154 -3.0027 C.3 1 LIG1 -0.0575 14 C 2.2220 0.9309 -0.0767 C.ar 1 LIG1 0.1068 15 C 1.4632 1.9922 -0.5509 C.ar 1 LIG1 0.1585 16 C -1.9475 -1.9942 -0.4244 C.2 1 LIG1 0.1598 17 C -1.9223 -0.9564 0.6214 C.2 1 LIG1 0.0228 18 C 3.5813 1.0606 0.2638 C.ar 1 LIG1 0.1378 19 C 2.0310 3.2686 -0.7077 C.ar 1 LIG1 0.1250 20 C 4.1576 2.3493 0.1084 C.ar 1 LIG1 0.0242 21 C 3.3960 3.4506 -0.3539 C.ar 1 LIG1 0.1454 22 C -1.9313 1.1011 2.5463 C.3 1 LIG1 0.0785 23 C 5.6315 0.0998 1.0563 C.3 1 LIG1 0.0788 24 C 3.4962 5.7312 0.2794 C.3 1 LIG1 0.0789 25 H -1.3684 0.0799 -2.2032 H 1 LIG1 0.0350 26 H -1.3820 -2.3411 -2.4675 H 1 LIG1 0.0349 27 H -0.0770 -2.5348 -1.3194 H 1 LIG1 0.0349 28 H 0.1067 -0.8389 -3.9128 H 1 LIG1 0.0234 29 H 0.8300 0.6086 -3.2298 H 1 LIG1 0.0234 30 H 1.4344 -0.9828 -2.7718 H 1 LIG1 0.0234 31 H -2.6538 -1.0521 1.4090 H 1 LIG1 0.0687 32 H 5.1946 2.5260 0.3500 H 1 LIG1 0.0692 33 H -1.7710 1.9815 3.1684 H 1 LIG1 0.0660 34 H -2.9622 1.1340 2.1909 H 1 LIG1 0.0660 35 H -1.7928 0.2230 3.1786 H 1 LIG1 0.0660 36 H 6.0246 -0.8584 1.3957 H 1 LIG1 0.0660 37 H 6.2230 0.4123 0.1947 H 1 LIG1 0.0660 38 H 5.7659 0.8171 1.8671 H 1 LIG1 0.0660 39 H 4.3067 6.3356 0.6864 H 1 LIG1 0.0660 40 H 2.8956 6.3795 -0.3582 H 1 LIG1 0.0660 41 H 2.8832 5.3944 1.1175 H 1 LIG1 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 8 1 4 3 12 1 5 3 22 1 6 4 11 2 7 5 16 2 8 6 18 1 9 6 23 1 10 7 21 1 11 7 24 1 12 8 9 1 13 8 11 1 14 8 12 1 15 9 10 1 16 9 13 1 17 9 25 1 18 10 16 1 19 10 26 1 20 10 27 1 21 11 14 1 22 12 17 2 23 13 28 1 24 13 29 1 25 13 30 1 26 14 15 ar 27 14 18 ar 28 15 19 ar 29 16 17 1 30 17 31 1 31 18 20 ar 32 19 21 ar 33 20 21 ar 34 20 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE CHLORAMPHENICOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.0801 -0.7206 0.3824 Cl 1 LIG1 -0.0945 2 CL 5.3869 -2.0892 -2.1904 Cl 1 LIG1 -0.0945 3 O 0.0138 1.6959 0.2168 O.3 1 LIG1 -0.3853 4 O 0.1038 -0.3481 -3.4884 O.3 1 LIG1 -0.3931 5 O 2.6056 -2.3755 -1.2391 O.2 1 LIG1 -0.2729 6 O 4.2895 -0.8942 5.1680 O.co2 1 LIG1 -0.5760 7 O 3.2849 -2.8048 5.0621 O.2 1 LIG1 0.0414 8 N 2.1288 -0.1594 -1.2148 N.am 1 LIG1 -0.3052 9 N 3.4574 -1.6520 4.6795 N.pl3 1 LIG1 0.0796 10 CA 0.6682 -0.2369 -1.1263 C.3 1 LIG1 0.0762 11 C 0.1703 0.2886 0.2505 C.3 1 LIG1 0.1006 12 C 1.0170 -0.1888 1.4290 C.ar 1 LIG1 -0.0169 13 C 0.0220 0.4679 -2.3374 C.3 1 LIG1 0.0653 14 C 1.9781 0.6499 2.0359 C.ar 1 LIG1 -0.0497 15 C 0.8602 -1.5073 1.9030 C.ar 1 LIG1 -0.0497 16 C 2.9755 -1.2012 -1.2521 C.2 1 LIG1 0.2462 17 C 2.7696 0.1736 3.0983 C.ar 1 LIG1 0.0159 18 C 1.6535 -1.9842 2.9639 C.ar 1 LIG1 0.0159 19 C 2.6192 -1.1499 3.5729 C.ar 1 LIG1 0.2732 20 C 4.4656 -0.8580 -1.2848 C.3 1 LIG1 0.1830 21 HA 0.3683 -1.2861 -1.1596 H 1 LIG1 0.0550 22 H -0.8372 -0.1002 0.4059 H 1 LIG1 0.0663 23 H1 -1.0358 0.6515 -2.1457 H 1 LIG1 0.0576 24 H2 0.4850 1.4359 -2.5332 H 1 LIG1 0.0576 25 H 2.5233 0.7698 -1.2178 H 1 LIG1 0.1492 26 H 2.1279 1.6596 1.6832 H 1 LIG1 0.0623 27 H 0.1364 -2.1647 1.4438 H 1 LIG1 0.0623 28 H -0.4140 1.9679 1.0147 H 1 LIG1 0.2103 29 H 3.5010 0.8352 3.5390 H 1 LIG1 0.0685 30 H 1.5152 -3.0012 3.3008 H 1 LIG1 0.0685 31 H -0.3238 -1.1715 -3.3084 H 1 LIG1 0.2095 32 H 4.6307 0.0995 -1.7795 H 1 LIG1 0.0732 @BOND 1 1 20 1 2 2 20 1 3 3 28 1 4 3 11 1 5 4 13 1 6 4 31 1 7 5 16 2 8 6 9 1 9 7 9 2 10 8 10 1 11 8 16 am 12 8 25 1 13 9 19 1 14 10 11 1 15 10 13 1 16 10 21 1 17 11 12 1 18 11 22 1 19 12 14 ar 20 12 15 ar 21 13 23 1 22 13 24 1 23 14 17 ar 24 14 26 1 25 15 18 ar 26 15 27 1 27 16 20 1 28 17 19 ar 29 17 29 1 30 18 19 ar 31 18 30 1 32 20 32 1 @MOLECULE CHLORAMPHENICOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.8477 -0.6110 -2.7656 Cl 1 LIG1 -0.0945 2 CL 4.5808 -1.6403 -0.0304 Cl 1 LIG1 -0.0945 3 O -0.7158 1.3800 0.6019 O.3 1 LIG1 -0.3853 4 O 0.9290 2.0611 -3.1654 O.3 1 LIG1 -0.3931 5 O 1.4782 -1.7860 -1.8233 O.2 1 LIG1 -0.2729 6 O 4.0562 -0.9698 5.2221 O.co2 1 LIG1 -0.5760 7 O 3.3513 -2.9608 4.7641 O.2 1 LIG1 0.0414 8 N 2.3033 0.2362 -1.2058 N.am 1 LIG1 -0.3052 9 N 3.3816 -1.7515 4.5595 N.pl3 1 LIG1 0.0796 10 CA 1.0567 0.9822 -0.9922 C.3 1 LIG1 0.0762 11 C 0.1898 0.3892 0.1580 C.3 1 LIG1 0.1006 12 C 1.0040 -0.1660 1.3230 C.ar 1 LIG1 -0.0169 13 C 0.2670 1.1508 -2.3107 C.3 1 LIG1 0.0653 14 C 1.7900 0.6942 2.1179 C.ar 1 LIG1 -0.0497 15 C 0.9919 -1.5476 1.6060 C.ar 1 LIG1 -0.0497 16 C 2.4329 -1.0488 -1.5800 C.2 1 LIG1 0.2462 17 C 2.5639 0.1776 3.1746 C.ar 1 LIG1 0.0159 18 C 1.7662 -2.0643 2.6622 C.ar 1 LIG1 0.0159 19 C 2.5636 -1.2083 3.4571 C.ar 1 LIG1 0.2732 20 C 3.8558 -1.5986 -1.6597 C.3 1 LIG1 0.1830 21 HA 1.3840 1.9699 -0.6627 H 1 LIG1 0.0550 22 H -0.4096 -0.4274 -0.2471 H 1 LIG1 0.0663 23 H1 0.1082 0.2033 -2.8250 H 1 LIG1 0.0576 24 H2 -0.7216 1.5625 -2.1067 H 1 LIG1 0.0576 25 H 3.1560 0.7490 -1.0348 H 1 LIG1 0.1492 26 H 1.8080 1.7545 1.9122 H 1 LIG1 0.0623 27 H 0.3989 -2.2211 1.0045 H 1 LIG1 0.0623 28 H -1.2997 0.9890 1.2340 H 1 LIG1 0.2103 29 H 3.1613 0.8583 3.7633 H 1 LIG1 0.0685 30 H 1.7444 -3.1275 2.8514 H 1 LIG1 0.0685 31 H 0.4183 2.1594 -3.9546 H 1 LIG1 0.2095 32 H 3.8468 -2.6187 -2.0447 H 1 LIG1 0.0732 @BOND 1 1 20 1 2 2 20 1 3 3 28 1 4 3 11 1 5 4 13 1 6 4 31 1 7 5 16 2 8 6 9 1 9 7 9 2 10 8 10 1 11 8 16 am 12 8 25 1 13 9 19 1 14 10 11 1 15 10 13 1 16 10 21 1 17 11 12 1 18 11 22 1 19 12 14 ar 20 12 15 ar 21 13 23 1 22 13 24 1 23 14 17 ar 24 14 26 1 25 15 18 ar 26 15 27 1 27 16 20 1 28 17 19 ar 29 17 29 1 30 18 19 ar 31 18 30 1 32 20 32 1 @MOLECULE CHLORAMPHENICOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.7742 0.2421 0.8160 Cl 1 LIG1 -0.0945 2 CL 6.1980 -0.1328 -1.7159 Cl 1 LIG1 -0.0945 3 O -0.9078 -1.5348 -0.2842 O.3 1 LIG1 -0.3853 4 O -0.0133 1.7113 -2.0765 O.3 1 LIG1 -0.3931 5 O 3.5521 -1.0756 -2.4046 O.2 1 LIG1 -0.2729 6 O 3.7480 -2.6652 4.8905 O.co2 1 LIG1 -0.5760 7 O 3.2953 -0.6773 5.6073 O.2 1 LIG1 0.0414 8 N 2.2811 0.1611 -0.9996 N.am 1 LIG1 -0.3052 9 N 3.2046 -1.5716 4.7724 N.pl3 1 LIG1 0.0796 10 CA 0.9653 -0.3997 -1.3165 C.3 1 LIG1 0.0762 11 C 0.0717 -0.5416 -0.0512 C.3 1 LIG1 0.1006 12 C 0.8638 -0.8235 1.2221 C.ar 1 LIG1 -0.0169 13 C 0.3136 0.3925 -2.4688 C.3 1 LIG1 0.0653 14 C 1.5046 -2.0672 1.4050 C.ar 1 LIG1 -0.0497 15 C 0.9898 0.1700 2.2150 C.ar 1 LIG1 -0.0497 16 C 3.4561 -0.2233 -1.5215 C.2 1 LIG1 0.2462 17 C 2.2659 -2.3119 2.5638 C.ar 1 LIG1 0.0159 18 C 1.7506 -0.0754 3.3742 C.ar 1 LIG1 0.0159 19 C 2.3996 -1.3181 3.5611 C.ar 1 LIG1 0.2732 20 C 4.6996 0.4690 -0.9530 C.3 1 LIG1 0.1830 21 HA 1.1446 -1.4135 -1.6806 H 1 LIG1 0.0550 22 H -0.4690 0.3909 0.1125 H 1 LIG1 0.0663 23 H1 0.9773 0.4312 -3.3334 H 1 LIG1 0.0576 24 H2 -0.5994 -0.1066 -2.7951 H 1 LIG1 0.0576 25 H 2.2975 0.8761 -0.2869 H 1 LIG1 0.1492 26 H 1.4263 -2.8351 0.6495 H 1 LIG1 0.0623 27 H 0.5104 1.1298 2.0892 H 1 LIG1 0.0623 28 H -0.4717 -2.3614 -0.4228 H 1 LIG1 0.2103 29 H 2.7510 -3.2706 2.6749 H 1 LIG1 0.0685 30 H 1.8338 0.7047 4.1166 H 1 LIG1 0.0685 31 H -0.4161 2.1525 -2.8092 H 1 LIG1 0.2095 32 H 4.6440 1.5403 -1.1469 H 1 LIG1 0.0732 @BOND 1 1 20 1 2 2 20 1 3 3 28 1 4 3 11 1 5 4 13 1 6 4 31 1 7 5 16 2 8 6 9 1 9 7 9 2 10 8 10 1 11 8 16 am 12 8 25 1 13 9 19 1 14 10 11 1 15 10 13 1 16 10 21 1 17 11 12 1 18 11 22 1 19 12 14 ar 20 12 15 ar 21 13 23 1 22 13 24 1 23 14 17 ar 24 14 26 1 25 15 18 ar 26 15 27 1 27 16 20 1 28 17 19 ar 29 17 29 1 30 18 19 ar 31 18 30 1 32 20 32 1 @MOLECULE CHLORAMPHENICOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.8700 0.2300 0.9306 Cl 1 LIG1 -0.0945 2 CL 5.6983 -0.7754 -1.6918 Cl 1 LIG1 -0.0945 3 O -0.0982 -1.6065 -0.7711 O.3 1 LIG1 -0.3853 4 O 0.4001 2.2196 -2.5214 O.3 1 LIG1 -0.3931 5 O 2.8208 -0.9577 -1.8554 O.2 1 LIG1 -0.2729 6 O 4.0422 -2.9940 4.7488 O.co2 1 LIG1 -0.5760 7 O 3.2248 -1.3003 5.8135 O.2 1 LIG1 0.0414 8 N 2.2071 0.8058 -0.5693 N.am 1 LIG1 -0.3052 9 N 3.3171 -2.0066 4.8146 N.pl3 1 LIG1 0.0796 10 CA 0.7454 0.6990 -0.6502 C.3 1 LIG1 0.0762 11 C 0.1659 -0.5329 0.1135 C.3 1 LIG1 0.1006 12 C 0.9776 -0.9495 1.3397 C.ar 1 LIG1 -0.0169 13 C 0.2093 0.8868 -2.0897 C.3 1 LIG1 0.0653 14 C 1.8213 -2.0823 1.3173 C.ar 1 LIG1 -0.0497 15 C 0.9023 -0.1744 2.5150 C.ar 1 LIG1 -0.0497 16 C 3.1179 -0.0034 -1.1374 C.2 1 LIG1 0.2462 17 C 2.5820 -2.4273 2.4506 C.ar 1 LIG1 0.0159 18 C 1.6624 -0.5198 3.6488 C.ar 1 LIG1 0.0159 19 C 2.5133 -1.6491 3.6291 C.ar 1 LIG1 0.2732 20 C 4.5831 0.3202 -0.8284 C.3 1 LIG1 0.1830 21 HA 0.4079 1.5613 -0.0733 H 1 LIG1 0.0550 22 H -0.8206 -0.2463 0.4809 H 1 LIG1 0.0663 23 H1 0.6741 0.1997 -2.7965 H 1 LIG1 0.0576 24 H2 -0.8624 0.6874 -2.1177 H 1 LIG1 0.0576 25 H 2.5602 1.5582 0.0035 H 1 LIG1 0.1492 26 H 1.9075 -2.6853 0.4252 H 1 LIG1 0.0623 27 H 0.2647 0.6970 2.5483 H 1 LIG1 0.0623 28 H -0.5612 -2.2795 -0.2958 H 1 LIG1 0.2103 29 H 3.2249 -3.2939 2.4008 H 1 LIG1 0.0685 30 H 1.5874 0.0959 4.5331 H 1 LIG1 0.0685 31 H -0.0860 2.7958 -1.9517 H 1 LIG1 0.2095 32 H 4.8121 1.3363 -1.1502 H 1 LIG1 0.0732 @BOND 1 1 20 1 2 2 20 1 3 3 28 1 4 3 11 1 5 4 13 1 6 4 31 1 7 5 16 2 8 6 9 1 9 7 9 2 10 8 10 1 11 8 16 am 12 8 25 1 13 9 19 1 14 10 11 1 15 10 13 1 16 10 21 1 17 11 12 1 18 11 22 1 19 12 14 ar 20 12 15 ar 21 13 23 1 22 13 24 1 23 14 17 ar 24 14 26 1 25 15 18 ar 26 15 27 1 27 16 20 1 28 17 19 ar 29 17 29 1 30 18 19 ar 31 18 30 1 32 20 32 1 @MOLECULE CHLORAMPHENICOL PALMITATE 79 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 4.0748 -2.7330 0.3503 N.pl3 1 LIG1 0.0796 2 C -4.1250 -3.8142 -3.3800 C.2 1 LIG1 0.2462 3 N -3.4467 -3.4255 -2.2883 N.am 1 LIG1 -0.3042 4 C -1.9998 -3.5362 -2.0993 C.3 1 LIG1 0.0872 5 C 2.6718 -2.6089 -0.0924 C.ar 1 LIG1 0.2732 6 C -5.6391 -3.5804 -3.3509 C.3 1 LIG1 0.1830 7 O 4.9432 -2.8771 -0.5042 O.2 1 LIG1 0.0414 8 C -1.4792 -2.2571 -1.3972 C.3 1 LIG1 0.1016 9 O 4.3105 -2.6865 1.5535 O.co2 1 LIG1 -0.5760 10 C -0.0294 -2.3724 -0.9438 C.ar 1 LIG1 -0.0169 11 O -3.5853 -4.3417 -4.3530 O.2 1 LIG1 -0.2729 12 C 2.3426 -2.6600 -1.4670 C.ar 1 LIG1 0.0159 13 C 1.6309 -2.4373 0.8498 C.ar 1 LIG1 0.0159 14 C 1.0046 -2.5419 -1.8890 C.ar 1 LIG1 -0.0497 15 C 0.2924 -2.3203 0.4282 C.ar 1 LIG1 -0.0497 16 CL -5.9888 -1.8416 -3.1597 Cl 1 LIG1 -0.0945 17 CL -6.4341 -4.2134 -4.8195 Cl 1 LIG1 -0.0945 18 O -1.6500 -1.1537 -2.2659 O.3 1 LIG1 -0.3852 19 C -1.6880 -4.8263 -1.3018 C.3 1 LIG1 0.1134 20 O -2.0219 -5.9980 -2.0357 O.3 1 LIG1 -0.4627 21 C -1.1766 -6.4836 -2.9629 C.2 1 LIG1 0.3071 22 C -1.7456 -7.7198 -3.6622 C.3 1 LIG1 0.0449 23 C -0.8323 -8.2825 -4.7650 C.3 1 LIG1 -0.0430 24 C -1.4402 -9.5158 -5.4472 C.3 1 LIG1 -0.0526 25 C -0.5357 -10.0859 -6.5496 C.3 1 LIG1 -0.0530 26 C -1.1432 -11.3208 -7.2310 C.3 1 LIG1 -0.0531 27 C -0.2383 -11.8912 -8.3328 C.3 1 LIG1 -0.0531 28 C -0.8450 -13.1268 -9.0135 C.3 1 LIG1 -0.0531 29 C 0.0601 -13.6973 -10.1151 C.3 1 LIG1 -0.0531 30 C -0.5461 -14.9334 -10.7953 C.3 1 LIG1 -0.0531 31 C 0.3593 -15.5039 -11.8967 C.3 1 LIG1 -0.0531 32 C -0.2465 -16.7402 -12.5768 C.3 1 LIG1 -0.0531 33 C 0.6592 -17.3107 -13.6780 C.3 1 LIG1 -0.0531 34 C 0.0536 -18.5472 -14.3582 C.3 1 LIG1 -0.0533 35 C 0.9592 -19.1178 -15.4590 C.3 1 LIG1 -0.0559 36 C 0.3547 -20.3519 -16.1378 C.3 1 LIG1 -0.0653 37 O -0.0745 -6.0104 -3.2470 O.2 1 LIG1 -0.2509 38 H -3.9678 -2.9900 -1.5412 H 1 LIG1 0.1493 39 H -1.4996 -3.6039 -3.0672 H 1 LIG1 0.0561 40 H -6.0746 -4.1006 -2.4976 H 1 LIG1 0.0732 41 H -2.0922 -2.0652 -0.5151 H 1 LIG1 0.0663 42 H 3.1134 -2.7916 -2.2121 H 1 LIG1 0.0685 43 H 1.8490 -2.3943 1.9069 H 1 LIG1 0.0685 44 H 0.7757 -2.5881 -2.9437 H 1 LIG1 0.0623 45 H -0.4858 -2.1919 1.1663 H 1 LIG1 0.0623 46 H -1.1609 -1.3148 -3.0582 H 1 LIG1 0.2103 47 H -0.6367 -4.8737 -1.0161 H 1 LIG1 0.0717 48 H -2.2554 -4.8294 -0.3708 H 1 LIG1 0.0717 49 H -1.9302 -8.4857 -2.9086 H 1 LIG1 0.0377 50 H -2.7146 -7.4548 -4.0864 H 1 LIG1 0.0377 51 H -0.6443 -7.5122 -5.5145 H 1 LIG1 0.0270 52 H 0.1373 -8.5469 -4.3402 H 1 LIG1 0.0270 53 H -1.6303 -10.2864 -4.6991 H 1 LIG1 0.0265 54 H -2.4095 -9.2529 -5.8729 H 1 LIG1 0.0265 55 H -0.3465 -9.3152 -7.2978 H 1 LIG1 0.0265 56 H 0.4339 -10.3473 -6.1237 H 1 LIG1 0.0265 57 H -1.3327 -12.0913 -6.4826 H 1 LIG1 0.0265 58 H -2.1126 -11.0595 -7.6573 H 1 LIG1 0.0265 59 H -0.0494 -11.1209 -9.0816 H 1 LIG1 0.0265 60 H 0.7314 -12.1517 -7.9067 H 1 LIG1 0.0265 61 H -1.0340 -13.8970 -8.2646 H 1 LIG1 0.0265 62 H -1.8147 -12.8663 -9.4398 H 1 LIG1 0.0265 63 H 0.2487 -12.9272 -10.8642 H 1 LIG1 0.0265 64 H 1.0299 -13.9573 -9.6888 H 1 LIG1 0.0265 65 H -0.7347 -15.7035 -10.0462 H 1 LIG1 0.0265 66 H -1.5158 -14.6735 -11.2217 H 1 LIG1 0.0265 67 H 0.5479 -14.7339 -12.6459 H 1 LIG1 0.0265 68 H 1.3291 -15.7636 -11.4703 H 1 LIG1 0.0265 69 H -0.4351 -17.5102 -11.8276 H 1 LIG1 0.0265 70 H -1.2163 -16.4806 -13.0034 H 1 LIG1 0.0265 71 H 0.8478 -16.5408 -14.4273 H 1 LIG1 0.0265 72 H 1.6289 -17.5703 -13.2514 H 1 LIG1 0.0265 73 H -0.1352 -19.3173 -13.6090 H 1 LIG1 0.0265 74 H -0.9161 -18.2878 -14.7851 H 1 LIG1 0.0265 75 H 1.1485 -18.3514 -16.2114 H 1 LIG1 0.0263 76 H 1.9293 -19.3806 -15.0355 H 1 LIG1 0.0263 77 H 1.0194 -20.7334 -16.9131 H 1 LIG1 0.0230 78 H 0.1871 -21.1545 -15.4190 H 1 LIG1 0.0230 79 H -0.6012 -20.1154 -16.6060 H 1 LIG1 0.0230 @BOND 1 1 5 1 2 1 7 2 3 1 9 1 4 2 3 am 5 2 6 1 6 2 11 2 7 3 4 1 8 3 38 1 9 4 19 1 10 4 8 1 11 4 39 1 12 5 12 ar 13 5 13 ar 14 6 16 1 15 6 17 1 16 6 40 1 17 8 18 1 18 8 10 1 19 8 41 1 20 10 14 ar 21 10 15 ar 22 12 14 ar 23 12 42 1 24 13 15 ar 25 13 43 1 26 14 44 1 27 15 45 1 28 18 46 1 29 19 20 1 30 19 47 1 31 19 48 1 32 20 21 1 33 21 22 1 34 21 37 2 35 22 23 1 36 22 49 1 37 22 50 1 38 23 24 1 39 23 51 1 40 23 52 1 41 24 25 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 59 1 52 27 60 1 53 28 29 1 54 28 61 1 55 28 62 1 56 29 30 1 57 29 63 1 58 29 64 1 59 30 31 1 60 30 65 1 61 30 66 1 62 31 32 1 63 31 67 1 64 31 68 1 65 32 33 1 66 32 69 1 67 32 70 1 68 33 34 1 69 33 71 1 70 33 72 1 71 34 35 1 72 34 73 1 73 34 74 1 74 35 36 1 75 35 75 1 76 35 76 1 77 36 77 1 78 36 78 1 79 36 79 1 @MOLECULE CHLORAMPHENICOL PALMITATE 79 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 4.0306 -4.2429 0.6316 N.pl3 1 LIG1 0.0796 2 C -4.4862 -3.3209 -2.0014 C.2 1 LIG1 0.2462 3 N -3.4612 -4.1514 -1.7434 N.am 1 LIG1 -0.3042 4 C -2.0274 -3.8681 -1.8558 C.3 1 LIG1 0.0872 5 C 2.6306 -3.9154 0.2961 C.ar 1 LIG1 0.2732 6 C -5.8880 -3.9001 -1.7808 C.3 1 LIG1 0.1830 7 O 4.9246 -3.6415 0.0448 O.2 1 LIG1 0.0414 8 C -1.5199 -2.9747 -0.6921 C.3 1 LIG1 0.1016 9 O 4.2385 -5.1019 1.4825 O.co2 1 LIG1 -0.5760 10 C -0.0667 -3.2848 -0.3496 C.ar 1 LIG1 -0.0169 11 O -4.3393 -2.1678 -2.4049 O.2 1 LIG1 -0.2729 12 C 2.3331 -2.9344 -0.6780 C.ar 1 LIG1 0.0159 13 C 1.5607 -4.5774 0.9417 C.ar 1 LIG1 0.0159 14 C 0.9980 -2.6222 -0.9986 C.ar 1 LIG1 -0.0497 15 C 0.2256 -4.2655 0.6208 C.ar 1 LIG1 -0.0497 16 CL -6.0758 -4.4299 -0.0877 Cl 1 LIG1 -0.0945 17 CL -7.1644 -2.7251 -2.2050 Cl 1 LIG1 -0.0945 18 O -1.7164 -1.6004 -0.9695 O.3 1 LIG1 -0.3852 19 C -1.6060 -3.3987 -3.2706 C.3 1 LIG1 0.1134 20 O -1.9382 -4.3613 -4.2639 O.3 1 LIG1 -0.4627 21 C -1.1199 -5.4013 -4.5049 C.2 1 LIG1 0.3071 22 C -1.6626 -6.3120 -5.6085 C.3 1 LIG1 0.0449 23 C -0.7662 -7.5267 -5.9058 C.3 1 LIG1 -0.0430 24 C -1.3446 -8.4159 -7.0152 C.3 1 LIG1 -0.0526 25 C -0.4573 -9.6318 -7.3195 C.3 1 LIG1 -0.0530 26 C -1.0364 -10.5214 -8.4293 C.3 1 LIG1 -0.0531 27 C -0.1493 -11.7375 -8.7335 C.3 1 LIG1 -0.0531 28 C -0.7285 -12.6272 -9.8430 C.3 1 LIG1 -0.0531 29 C 0.1584 -13.8434 -10.1471 C.3 1 LIG1 -0.0531 30 C -0.4209 -14.7332 -11.2565 C.3 1 LIG1 -0.0531 31 C 0.4658 -15.9495 -11.5605 C.3 1 LIG1 -0.0531 32 C -0.1137 -16.8394 -12.6698 C.3 1 LIG1 -0.0531 33 C 0.7730 -18.0558 -12.9736 C.3 1 LIG1 -0.0531 34 C 0.1934 -18.9457 -14.0830 C.3 1 LIG1 -0.0533 35 C 1.0798 -20.1621 -14.3868 C.3 1 LIG1 -0.0559 36 C 0.5013 -21.0502 -15.4940 C.3 1 LIG1 -0.0653 37 O -0.0573 -5.6279 -3.9231 O.2 1 LIG1 -0.2509 38 H -3.6985 -5.0776 -1.4191 H 1 LIG1 0.1493 39 H -1.5805 -4.8500 -1.6952 H 1 LIG1 0.0561 40 H -6.0283 -4.7737 -2.4177 H 1 LIG1 0.0732 41 H -2.1051 -3.1925 0.2030 H 1 LIG1 0.0663 42 H 3.1271 -2.4116 -1.1910 H 1 LIG1 0.0685 43 H 1.7534 -5.3330 1.6893 H 1 LIG1 0.0685 44 H 0.8010 -1.8719 -1.7498 H 1 LIG1 0.0623 45 H -0.5760 -4.7868 1.1235 H 1 LIG1 0.0623 46 H -1.2731 -1.3847 -1.7749 H 1 LIG1 0.2103 47 H -2.0959 -2.4602 -3.5273 H 1 LIG1 0.0717 48 H -0.5353 -3.1936 -3.3006 H 1 LIG1 0.0717 49 H -2.6564 -6.6505 -5.3146 H 1 LIG1 0.0377 50 H -1.7878 -5.7161 -6.5129 H 1 LIG1 0.0377 51 H 0.2285 -7.1868 -6.1985 H 1 LIG1 0.0270 52 H -0.6379 -8.1198 -4.9990 H 1 LIG1 0.0270 53 H -2.3393 -8.7563 -6.7246 H 1 LIG1 0.0265 54 H -1.4735 -7.8247 -7.9227 H 1 LIG1 0.0265 55 H 0.5373 -9.2911 -7.6101 H 1 LIG1 0.0265 56 H -0.3282 -10.2226 -6.4118 H 1 LIG1 0.0265 57 H -2.0310 -10.8620 -8.1389 H 1 LIG1 0.0265 58 H -1.1653 -9.9307 -9.3372 H 1 LIG1 0.0265 59 H 0.8454 -11.3969 -9.0241 H 1 LIG1 0.0265 60 H -0.0202 -12.3281 -7.8256 H 1 LIG1 0.0265 61 H -1.7232 -12.9676 -9.5525 H 1 LIG1 0.0265 62 H -0.8574 -12.0366 -10.7510 H 1 LIG1 0.0265 63 H 1.1531 -13.5031 -10.4378 H 1 LIG1 0.0265 64 H 0.2874 -14.4340 -9.2391 H 1 LIG1 0.0265 65 H -1.4157 -15.0734 -10.9659 H 1 LIG1 0.0265 66 H -0.5498 -14.1427 -12.1645 H 1 LIG1 0.0265 67 H 1.4605 -15.6093 -11.8512 H 1 LIG1 0.0265 68 H 0.5947 -16.5400 -10.6525 H 1 LIG1 0.0265 69 H -1.1084 -17.1795 -12.3791 H 1 LIG1 0.0265 70 H -0.2425 -16.2489 -13.5778 H 1 LIG1 0.0265 71 H 1.7677 -17.7157 -13.2644 H 1 LIG1 0.0265 72 H 0.9018 -18.6463 -12.0656 H 1 LIG1 0.0265 73 H -0.8013 -19.2859 -13.7924 H 1 LIG1 0.0265 74 H 0.0646 -18.3555 -14.9912 H 1 LIG1 0.0265 75 H 2.0750 -19.8260 -14.6801 H 1 LIG1 0.0263 76 H 1.2092 -20.7563 -13.4815 H 1 LIG1 0.0263 77 H 1.1515 -21.9037 -15.6868 H 1 LIG1 0.0230 78 H -0.4803 -21.4358 -15.2171 H 1 LIG1 0.0230 79 H 0.3937 -20.4967 -16.4272 H 1 LIG1 0.0230 @BOND 1 1 5 1 2 1 7 2 3 1 9 1 4 2 3 am 5 2 6 1 6 2 11 2 7 3 4 1 8 3 38 1 9 4 19 1 10 4 8 1 11 4 39 1 12 5 12 ar 13 5 13 ar 14 6 16 1 15 6 17 1 16 6 40 1 17 8 18 1 18 8 10 1 19 8 41 1 20 10 14 ar 21 10 15 ar 22 12 14 ar 23 12 42 1 24 13 15 ar 25 13 43 1 26 14 44 1 27 15 45 1 28 18 46 1 29 19 20 1 30 19 47 1 31 19 48 1 32 20 21 1 33 21 22 1 34 21 37 2 35 22 23 1 36 22 49 1 37 22 50 1 38 23 24 1 39 23 51 1 40 23 52 1 41 24 25 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 59 1 52 27 60 1 53 28 29 1 54 28 61 1 55 28 62 1 56 29 30 1 57 29 63 1 58 29 64 1 59 30 31 1 60 30 65 1 61 30 66 1 62 31 32 1 63 31 67 1 64 31 68 1 65 32 33 1 66 32 69 1 67 32 70 1 68 33 34 1 69 33 71 1 70 33 72 1 71 34 35 1 72 34 73 1 73 34 74 1 74 35 36 1 75 35 75 1 76 35 76 1 77 36 77 1 78 36 78 1 79 36 79 1 @MOLECULE CHLORAMPHENICOL PALMITATE 79 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 4.3417 -2.8200 -0.6596 N.pl3 1 LIG1 0.0796 2 C -3.9974 -3.5789 -3.5363 C.2 1 LIG1 0.2462 3 N -3.4269 -3.2770 -2.3589 N.am 1 LIG1 -0.3042 4 C -2.0519 -3.5836 -1.9663 C.3 1 LIG1 0.0872 5 C 2.8750 -2.7083 -0.7858 C.ar 1 LIG1 0.2732 6 C -5.4613 -3.1575 -3.7023 C.3 1 LIG1 0.1830 7 O 5.0360 -2.4423 -1.5980 O.2 1 LIG1 0.0414 8 C -1.4631 -2.3815 -1.1929 C.3 1 LIG1 0.1016 9 O 4.8019 -3.2848 0.3784 O.co2 1 LIG1 -0.5760 10 C 0.0491 -2.4942 -1.0301 C.ar 1 LIG1 -0.0169 11 O -3.4040 -4.1715 -4.4379 O.2 1 LIG1 -0.2729 12 C 2.2904 -2.1816 -1.9607 C.ar 1 LIG1 0.0159 13 C 2.0269 -3.1276 0.2653 C.ar 1 LIG1 0.0159 14 C 0.8914 -2.0764 -2.0810 C.ar 1 LIG1 -0.0497 15 C 0.6279 -3.0222 0.1450 C.ar 1 LIG1 -0.0497 16 CL -5.6158 -1.3891 -3.5266 Cl 1 LIG1 -0.0945 17 CL -6.1266 -3.6833 -5.2741 Cl 1 LIG1 -0.0945 18 O -2.1388 -2.2241 0.0421 O.3 1 LIG1 -0.3852 19 C -1.9928 -4.9131 -1.1783 C.3 1 LIG1 0.1134 20 O -2.3353 -6.0271 -1.9935 O.3 1 LIG1 -0.4627 21 C -1.4187 -6.5834 -2.8058 C.2 1 LIG1 0.3071 22 C -2.0059 -7.7356 -3.6235 C.3 1 LIG1 0.0449 23 C -1.0069 -8.3683 -4.6077 C.3 1 LIG1 -0.0430 24 C -1.6356 -9.5117 -5.4160 C.3 1 LIG1 -0.0526 25 C -0.6467 -10.1502 -6.4022 C.3 1 LIG1 -0.0530 26 C -1.2758 -11.2941 -7.2108 C.3 1 LIG1 -0.0531 27 C -0.2869 -11.9327 -8.1970 C.3 1 LIG1 -0.0531 28 C -0.9161 -13.0766 -9.0056 C.3 1 LIG1 -0.0531 29 C 0.0728 -13.7152 -9.9917 C.3 1 LIG1 -0.0531 30 C -0.5564 -14.8592 -10.8002 C.3 1 LIG1 -0.0531 31 C 0.4325 -15.4979 -11.7863 C.3 1 LIG1 -0.0531 32 C -0.1967 -16.6419 -12.5947 C.3 1 LIG1 -0.0531 33 C 0.7922 -17.2807 -13.5808 C.3 1 LIG1 -0.0531 34 C 0.1631 -18.4248 -14.3891 C.3 1 LIG1 -0.0533 35 C 1.1518 -19.0636 -15.3751 C.3 1 LIG1 -0.0559 36 C 0.5237 -20.2055 -16.1817 C.3 1 LIG1 -0.0653 37 O -0.2430 -6.2286 -2.9108 O.2 1 LIG1 -0.2509 38 H -3.9847 -2.7887 -1.6730 H 1 LIG1 0.1493 39 H -1.4515 -3.6878 -2.8719 H 1 LIG1 0.0561 40 H -6.0670 -3.6209 -2.9233 H 1 LIG1 0.0732 41 H -1.6520 -1.4721 -1.7661 H 1 LIG1 0.0663 42 H 2.9095 -1.8543 -2.7832 H 1 LIG1 0.0685 43 H 2.4412 -3.5373 1.1749 H 1 LIG1 0.0685 44 H 0.4656 -1.6757 -2.9894 H 1 LIG1 0.0623 45 H 0.0044 -3.3584 0.9605 H 1 LIG1 0.0623 46 H -1.8337 -1.4277 0.4498 H 1 LIG1 0.2103 47 H -1.0019 -5.0670 -0.7501 H 1 LIG1 0.0717 48 H -2.6859 -4.8775 -0.3375 H 1 LIG1 0.0717 49 H -2.3746 -8.4938 -2.9324 H 1 LIG1 0.0377 50 H -2.8715 -7.3586 -4.1692 H 1 LIG1 0.0377 51 H -0.6336 -7.6056 -5.2930 H 1 LIG1 0.0270 52 H -0.1415 -8.7464 -4.0613 H 1 LIG1 0.0270 53 H -2.0103 -10.2747 -4.7326 H 1 LIG1 0.0265 54 H -2.5010 -9.1350 -5.9627 H 1 LIG1 0.0265 55 H -0.2721 -9.3867 -7.0853 H 1 LIG1 0.0265 56 H 0.2189 -10.5263 -5.8553 H 1 LIG1 0.0265 57 H -1.6504 -12.0575 -6.5278 H 1 LIG1 0.0265 58 H -2.1413 -10.9179 -7.7579 H 1 LIG1 0.0265 59 H 0.0876 -11.1692 -8.8802 H 1 LIG1 0.0265 60 H 0.5786 -12.3087 -7.6500 H 1 LIG1 0.0265 61 H -1.2907 -13.8400 -8.3224 H 1 LIG1 0.0265 62 H -1.7816 -12.7005 -9.5526 H 1 LIG1 0.0265 63 H 0.4473 -12.9518 -10.6749 H 1 LIG1 0.0265 64 H 0.9383 -14.0913 -9.4447 H 1 LIG1 0.0265 65 H -0.9310 -15.6225 -10.1170 H 1 LIG1 0.0265 66 H -1.4219 -14.4831 -11.3473 H 1 LIG1 0.0265 67 H 0.8070 -14.7345 -12.4695 H 1 LIG1 0.0265 68 H 1.2980 -15.8739 -11.2393 H 1 LIG1 0.0265 69 H -0.5713 -17.4052 -11.9115 H 1 LIG1 0.0265 70 H -1.0621 -16.2659 -13.1418 H 1 LIG1 0.0265 71 H 1.1668 -16.5174 -14.2641 H 1 LIG1 0.0265 72 H 1.6577 -17.6567 -13.0337 H 1 LIG1 0.0265 73 H -0.2115 -19.1882 -13.7060 H 1 LIG1 0.0265 74 H -0.7024 -18.0490 -14.9364 H 1 LIG1 0.0265 75 H 1.5270 -18.3038 -16.0615 H 1 LIG1 0.0263 76 H 2.0178 -19.4428 -14.8313 H 1 LIG1 0.0263 77 H 1.2486 -20.6382 -16.8715 H 1 LIG1 0.0230 78 H 0.1709 -21.0028 -15.5270 H 1 LIG1 0.0230 79 H -0.3247 -19.8529 -16.7689 H 1 LIG1 0.0230 @BOND 1 1 5 1 2 1 7 2 3 1 9 1 4 2 3 am 5 2 6 1 6 2 11 2 7 3 4 1 8 3 38 1 9 4 19 1 10 4 8 1 11 4 39 1 12 5 12 ar 13 5 13 ar 14 6 16 1 15 6 17 1 16 6 40 1 17 8 18 1 18 8 10 1 19 8 41 1 20 10 14 ar 21 10 15 ar 22 12 14 ar 23 12 42 1 24 13 15 ar 25 13 43 1 26 14 44 1 27 15 45 1 28 18 46 1 29 19 20 1 30 19 47 1 31 19 48 1 32 20 21 1 33 21 22 1 34 21 37 2 35 22 23 1 36 22 49 1 37 22 50 1 38 23 24 1 39 23 51 1 40 23 52 1 41 24 25 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 59 1 52 27 60 1 53 28 29 1 54 28 61 1 55 28 62 1 56 29 30 1 57 29 63 1 58 29 64 1 59 30 31 1 60 30 65 1 61 30 66 1 62 31 32 1 63 31 67 1 64 31 68 1 65 32 33 1 66 32 69 1 67 32 70 1 68 33 34 1 69 33 71 1 70 33 72 1 71 34 35 1 72 34 73 1 73 34 74 1 74 35 36 1 75 35 75 1 76 35 76 1 77 36 77 1 78 36 78 1 79 36 79 1 @MOLECULE CHLORAMPHENICOL PALMITATE 79 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.9851 -0.5341 0.1989 N.pl3 1 LIG1 0.0796 2 C -3.2788 -2.3988 -2.8699 C.2 1 LIG1 0.2462 3 N -2.2917 -3.2304 -2.5024 N.am 1 LIG1 -0.3042 4 C -2.3354 -4.1555 -1.3702 C.3 1 LIG1 0.0872 5 C 1.7015 -1.2616 0.1465 C.ar 1 LIG1 0.2732 6 C -3.0015 -1.5167 -4.0928 C.3 1 LIG1 0.1830 7 O 2.9979 0.6464 -0.1351 O.2 1 LIG1 0.0414 8 C -2.1020 -3.4059 -0.0313 C.3 1 LIG1 0.1016 9 O 3.9826 -1.1420 0.5738 O.co2 1 LIG1 -0.5760 10 C -0.7699 -2.6643 0.0390 C.ar 1 LIG1 -0.0169 11 O -4.3555 -2.3385 -2.2764 O.2 1 LIG1 -0.2729 12 C 0.5200 -0.6092 -0.2756 C.ar 1 LIG1 0.0159 13 C 1.6295 -2.6246 0.5173 C.ar 1 LIG1 0.0159 14 C -0.7036 -1.3036 -0.3263 C.ar 1 LIG1 -0.0497 15 C 0.4057 -3.3190 0.4651 C.ar 1 LIG1 -0.0497 16 CL -4.3457 -0.3837 -4.4067 Cl 1 LIG1 -0.0945 17 CL -1.4762 -0.6151 -3.8768 Cl 1 LIG1 -0.0945 18 O -2.2916 -4.2985 1.0490 O.3 1 LIG1 -0.3852 19 C -1.3150 -5.2821 -1.6158 C.3 1 LIG1 0.1134 20 O -1.7080 -6.0547 -2.7398 O.3 1 LIG1 -0.4627 21 C -0.9205 -7.0536 -3.1645 C.2 1 LIG1 0.3071 22 C -1.5102 -7.7687 -4.3824 C.3 1 LIG1 0.0449 23 C -0.6361 -8.9211 -4.9075 C.3 1 LIG1 -0.0430 24 C -1.2601 -9.6120 -6.1280 C.3 1 LIG1 -0.0526 25 C -0.3951 -10.7638 -6.6602 C.3 1 LIG1 -0.0530 26 C -1.0194 -11.4547 -7.8813 C.3 1 LIG1 -0.0531 27 C -0.1542 -12.6063 -8.4137 C.3 1 LIG1 -0.0531 28 C -0.7783 -13.2971 -9.6349 C.3 1 LIG1 -0.0531 29 C 0.0869 -14.4486 -10.1674 C.3 1 LIG1 -0.0531 30 C -0.5372 -15.1393 -11.3887 C.3 1 LIG1 -0.0531 31 C 0.3281 -16.2908 -11.9213 C.3 1 LIG1 -0.0531 32 C -0.2959 -16.9814 -13.1427 C.3 1 LIG1 -0.0531 33 C 0.5694 -18.1328 -13.6753 C.3 1 LIG1 -0.0531 34 C -0.0546 -18.8233 -14.8968 C.3 1 LIG1 -0.0533 35 C 0.8106 -19.9746 -15.4296 C.3 1 LIG1 -0.0559 36 C 0.1876 -20.6637 -16.6487 C.3 1 LIG1 -0.0653 37 O 0.1547 -7.3827 -2.6601 O.2 1 LIG1 -0.2509 38 H -1.4382 -3.2178 -3.0418 H 1 LIG1 0.1493 39 H -3.3274 -4.6107 -1.3337 H 1 LIG1 0.0561 40 H -2.8920 -2.1436 -4.9779 H 1 LIG1 0.0732 41 H -2.8902 -2.6600 0.0814 H 1 LIG1 0.0663 42 H 0.5401 0.4311 -0.5660 H 1 LIG1 0.0685 43 H 2.5135 -3.1523 0.8444 H 1 LIG1 0.0685 44 H -1.5934 -0.7863 -0.6548 H 1 LIG1 0.0623 45 H 0.3761 -4.3609 0.7493 H 1 LIG1 0.0623 46 H -2.2882 -3.8002 1.8522 H 1 LIG1 0.2103 47 H -0.3198 -4.8665 -1.7803 H 1 LIG1 0.0717 48 H -1.2554 -5.9350 -0.7440 H 1 LIG1 0.0717 49 H -2.4961 -8.1477 -4.1123 H 1 LIG1 0.0377 50 H -1.6616 -7.0320 -5.1717 H 1 LIG1 0.0377 51 H 0.3514 -8.5415 -5.1743 H 1 LIG1 0.0270 52 H -0.4834 -9.6567 -4.1163 H 1 LIG1 0.0270 53 H -2.2476 -9.9922 -5.8632 H 1 LIG1 0.0265 54 H -1.4141 -8.8780 -6.9200 H 1 LIG1 0.0265 55 H 0.5924 -10.3834 -6.9244 H 1 LIG1 0.0265 56 H -0.2412 -11.4976 -5.8679 H 1 LIG1 0.0265 57 H -2.0068 -11.8354 -7.6170 H 1 LIG1 0.0265 58 H -1.1734 -10.7209 -8.6735 H 1 LIG1 0.0265 59 H 0.8333 -12.2256 -8.6779 H 1 LIG1 0.0265 60 H -0.0002 -13.3401 -7.6215 H 1 LIG1 0.0265 61 H -1.7657 -13.6779 -9.3707 H 1 LIG1 0.0265 62 H -0.9324 -12.5632 -10.4271 H 1 LIG1 0.0265 63 H 1.0743 -14.0679 -10.4316 H 1 LIG1 0.0265 64 H 0.2409 -15.1825 -9.3753 H 1 LIG1 0.0265 65 H -1.5245 -15.5201 -11.1246 H 1 LIG1 0.0265 66 H -0.6912 -14.4054 -12.1808 H 1 LIG1 0.0265 67 H 1.3156 -15.9100 -12.1854 H 1 LIG1 0.0265 68 H 0.4821 -17.0248 -11.1293 H 1 LIG1 0.0265 69 H -1.2833 -17.3622 -12.8786 H 1 LIG1 0.0265 70 H -0.4499 -16.2474 -13.9347 H 1 LIG1 0.0265 71 H 1.5568 -17.7519 -13.9394 H 1 LIG1 0.0265 72 H 0.7234 -18.8668 -12.8834 H 1 LIG1 0.0265 73 H -1.0420 -19.2044 -14.6329 H 1 LIG1 0.0265 74 H -0.2086 -18.0895 -15.6889 H 1 LIG1 0.0265 75 H 1.7983 -19.5971 -15.6968 H 1 LIG1 0.0263 76 H 0.9651 -20.7119 -14.6409 H 1 LIG1 0.0263 77 H 0.8236 -21.4750 -17.0034 H 1 LIG1 0.0230 78 H -0.7874 -21.0872 -16.4064 H 1 LIG1 0.0230 79 H 0.0537 -19.9618 -17.4723 H 1 LIG1 0.0230 @BOND 1 1 5 1 2 1 7 2 3 1 9 1 4 2 3 am 5 2 6 1 6 2 11 2 7 3 4 1 8 3 38 1 9 4 19 1 10 4 8 1 11 4 39 1 12 5 12 ar 13 5 13 ar 14 6 16 1 15 6 17 1 16 6 40 1 17 8 18 1 18 8 10 1 19 8 41 1 20 10 14 ar 21 10 15 ar 22 12 14 ar 23 12 42 1 24 13 15 ar 25 13 43 1 26 14 44 1 27 15 45 1 28 18 46 1 29 19 20 1 30 19 47 1 31 19 48 1 32 20 21 1 33 21 22 1 34 21 37 2 35 22 23 1 36 22 49 1 37 22 50 1 38 23 24 1 39 23 51 1 40 23 52 1 41 24 25 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 59 1 52 27 60 1 53 28 29 1 54 28 61 1 55 28 62 1 56 29 30 1 57 29 63 1 58 29 64 1 59 30 31 1 60 30 65 1 61 30 66 1 62 31 32 1 63 31 67 1 64 31 68 1 65 32 33 1 66 32 69 1 67 32 70 1 68 33 34 1 69 33 71 1 70 33 72 1 71 34 35 1 72 34 73 1 73 34 74 1 74 35 36 1 75 35 75 1 76 35 76 1 77 36 77 1 78 36 78 1 79 36 79 1 @MOLECULE CEPHAPIRIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2804 1.3411 -0.4671 N.am 1 LIG1 -0.2489 2 C -0.4942 -0.0231 -0.4821 C.2 1 LIG1 0.2440 3 C 1.1767 1.2105 -0.4738 C.3 1 LIG1 0.1042 4 CA 0.9974 -0.3033 -0.2872 C.3 1 LIG1 0.1283 5 CA -1.0838 2.4648 -0.6919 C.2 1 LIG1 0.1252 6 S 1.7256 1.9661 -2.0424 S.3 1 LIG1 -0.1310 7 C -0.5731 3.5223 -1.3836 C.2 1 LIG1 0.0056 8 N 1.5689 -1.0963 -1.3691 N.am 1 LIG1 -0.3011 9 C -2.4478 2.4573 -0.1583 C.2 1 LIG1 0.3515 10 C 0.8683 3.5644 -1.9079 C.3 1 LIG1 0.0220 11 C 2.8496 -1.4887 -1.4240 C.2 1 LIG1 0.2239 12 O -1.4992 -0.6864 -0.6224 O.2 1 LIG1 -0.2731 13 C -1.3091 4.8369 -1.6438 C.3 1 LIG1 0.1166 14 C -1.0155 7.1900 -1.3733 C.2 1 LIG1 0.3043 15 O -2.5209 1.8686 1.0713 O.3 1 LIG1 -0.4763 16 OXT -3.4489 2.8841 -0.7299 O.2 1 LIG1 -0.2437 17 N 4.3382 -3.9979 -7.7315 N.ar 1 LIG1 -0.2632 18 O -0.5643 5.9446 -1.1615 O.3 1 LIG1 -0.4603 19 S 2.9801 -1.3866 -4.2077 S.3 1 LIG1 -0.1158 20 O 3.6690 -1.2387 -0.5409 O.2 1 LIG1 -0.2749 21 O -2.0507 7.4941 -1.9657 O.2 1 LIG1 -0.2512 22 C 3.2690 -2.2870 -2.6560 C.3 1 LIG1 0.0748 23 C 3.5107 -2.4120 -5.5479 C.ar 1 LIG1 0.0112 24 C 3.4009 -1.9322 -6.8673 C.ar 1 LIG1 -0.0302 25 C 4.0424 -3.7021 -5.3382 C.ar 1 LIG1 -0.0302 26 C 3.8281 -2.7627 -7.9217 C.ar 1 LIG1 0.0286 27 C 4.4400 -4.4507 -6.4638 C.ar 1 LIG1 0.0286 28 C -0.0911 8.2498 -0.7895 C.3 1 LIG1 0.0332 29 HA 1.2663 -0.6446 0.7139 H 1 LIG1 0.0622 30 H 1.6560 1.6888 0.3817 H 1 LIG1 0.0644 31 H 0.9592 -1.3355 -2.1379 H 1 LIG1 0.1496 32 H 1.4546 4.2050 -1.2487 H 1 LIG1 0.0424 33 H 0.8813 4.0288 -2.8944 H 1 LIG1 0.0424 34 H -1.4524 4.9391 -2.7204 H 1 LIG1 0.0746 35 H -2.2949 4.8717 -1.1869 H 1 LIG1 0.0746 36 H -3.4073 1.8333 1.3960 H 1 LIG1 0.2954 37 H 4.3283 -2.5350 -2.5814 H 1 LIG1 0.0474 38 H 2.7138 -3.2252 -2.6739 H 1 LIG1 0.0474 39 H 2.9991 -0.9502 -7.0694 H 1 LIG1 0.0644 40 H 4.1515 -4.1248 -4.3519 H 1 LIG1 0.0644 41 H 3.7580 -2.4256 -8.9453 H 1 LIG1 0.0830 42 H 4.8514 -5.4417 -6.3418 H 1 LIG1 0.0830 43 H -0.4811 9.2485 -0.9867 H 1 LIG1 0.0342 44 H -0.0008 8.1206 0.2891 H 1 LIG1 0.0342 45 H 0.9015 8.1723 -1.2333 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 12 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 30 1 9 4 8 1 10 4 29 1 11 5 7 2 12 5 9 1 13 6 10 1 14 7 10 1 15 7 13 1 16 8 11 am 17 8 31 1 18 9 15 1 19 9 16 2 20 10 32 1 21 10 33 1 22 11 20 2 23 11 22 1 24 13 18 1 25 13 34 1 26 13 35 1 27 14 18 1 28 14 21 2 29 14 28 1 30 15 36 1 31 17 27 ar 32 17 26 ar 33 19 22 1 34 19 23 1 35 22 37 1 36 22 38 1 37 23 24 ar 38 23 25 ar 39 24 26 ar 40 24 39 1 41 25 27 ar 42 25 40 1 43 26 41 1 44 27 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @MOLECULE CEPHAPIRIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1488 1.5418 -0.5910 N.am 1 LIG1 -0.2489 2 C 0.2782 0.1729 -0.4600 C.2 1 LIG1 0.2440 3 C 1.5607 1.7466 -0.9120 C.3 1 LIG1 0.1042 4 CA 1.7839 0.2421 -0.7256 C.3 1 LIG1 0.1283 5 CA -0.8678 2.4802 -0.3763 C.2 1 LIG1 0.1252 6 S 2.1795 2.9370 0.3149 S.3 1 LIG1 -0.1310 7 C -0.5351 3.7515 -0.0162 C.2 1 LIG1 0.0056 8 N 2.1736 -0.4321 -1.9584 N.am 1 LIG1 -0.3011 9 C -2.2576 2.0606 -0.5616 C.2 1 LIG1 0.3515 10 C 0.9148 4.2313 0.1286 C.3 1 LIG1 0.0220 11 C 3.4043 -0.3883 -2.4888 C.2 1 LIG1 0.2239 12 O -0.5228 -0.6995 -0.2013 O.2 1 LIG1 -0.2731 13 C -1.5319 4.8921 0.1880 C.3 1 LIG1 0.1166 14 C -1.9753 7.1014 -0.5976 C.2 1 LIG1 0.3043 15 O -2.4224 1.2907 -1.6767 O.3 1 LIG1 -0.4763 16 OXT -3.1943 2.3207 0.1910 O.2 1 LIG1 -0.2437 17 N 3.9254 -4.9744 -7.6869 N.ar 1 LIG1 -0.2632 18 O -1.2516 5.9754 -0.6847 O.3 1 LIG1 -0.4603 19 S 3.1823 -2.9198 -3.6485 S.3 1 LIG1 -0.1158 20 O 4.3300 0.2488 -1.9881 O.2 1 LIG1 -0.2749 21 O -2.8978 7.3101 0.1903 O.2 1 LIG1 -0.2512 22 C 3.6214 -1.1618 -3.7877 C.3 1 LIG1 0.0748 23 C 3.4774 -3.6879 -5.2146 C.ar 1 LIG1 0.0112 24 C 3.2123 -5.0624 -5.3682 C.ar 1 LIG1 -0.0302 25 C 3.9715 -2.9654 -6.3213 C.ar 1 LIG1 -0.0302 26 C 3.4529 -5.6567 -6.6224 C.ar 1 LIG1 0.0286 27 C 4.1770 -3.6572 -7.5315 C.ar 1 LIG1 0.0286 28 C -1.5364 8.1536 -1.6069 C.3 1 LIG1 0.0332 29 HA 2.4107 0.0039 0.1351 H 1 LIG1 0.0622 30 H 1.7207 2.1058 -1.9305 H 1 LIG1 0.0644 31 H 1.4681 -0.9831 -2.4263 H 1 LIG1 0.1496 32 H 0.9927 4.8943 0.9906 H 1 LIG1 0.0424 33 H 1.1684 4.8245 -0.7504 H 1 LIG1 0.0424 34 H -2.5646 4.5895 0.0320 H 1 LIG1 0.0746 35 H -1.4541 5.2311 1.2221 H 1 LIG1 0.0746 36 H -3.3137 0.9935 -1.7745 H 1 LIG1 0.2954 37 H 3.0223 -0.7018 -4.5740 H 1 LIG1 0.0474 38 H 4.6677 -1.0804 -4.0844 H 1 LIG1 0.0474 39 H 2.8334 -5.6503 -4.5453 H 1 LIG1 0.0644 40 H 4.1937 -1.9114 -6.2662 H 1 LIG1 0.0644 41 H 3.2605 -6.7085 -6.7744 H 1 LIG1 0.0830 42 H 4.5543 -3.1370 -8.3995 H 1 LIG1 0.0830 43 H -2.1370 9.0574 -1.5032 H 1 LIG1 0.0342 44 H -0.4895 8.4142 -1.4509 H 1 LIG1 0.0342 45 H -1.6530 7.7755 -2.6226 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 12 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 30 1 9 4 8 1 10 4 29 1 11 5 7 2 12 5 9 1 13 6 10 1 14 7 10 1 15 7 13 1 16 8 11 am 17 8 31 1 18 9 15 1 19 9 16 2 20 10 32 1 21 10 33 1 22 11 20 2 23 11 22 1 24 13 18 1 25 13 34 1 26 13 35 1 27 14 18 1 28 14 21 2 29 14 28 1 30 15 36 1 31 17 27 ar 32 17 26 ar 33 19 22 1 34 19 23 1 35 22 37 1 36 22 38 1 37 23 24 ar 38 23 25 ar 39 24 26 ar 40 24 39 1 41 25 27 ar 42 25 40 1 43 26 41 1 44 27 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @MOLECULE CEPHAPIRIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3959 1.2552 -0.6855 N.am 1 LIG1 -0.2489 2 C -0.2560 -0.0630 -0.2978 C.2 1 LIG1 0.2440 3 C -0.7560 0.9181 -2.0620 C.3 1 LIG1 0.1042 4 CA -0.6726 -0.5644 -1.6825 C.3 1 LIG1 0.1283 5 CA -0.3675 2.4997 -0.0448 C.2 1 LIG1 0.1252 6 S -2.3639 1.7120 -2.3613 S.3 1 LIG1 -0.1310 7 C -1.1118 3.5243 -0.5474 C.2 1 LIG1 0.0056 8 N 0.3995 -1.2676 -2.3764 N.am 1 LIG1 -0.3011 9 C 0.4772 2.6573 1.1400 C.2 1 LIG1 0.3515 10 C -1.9596 3.4011 -1.8200 C.3 1 LIG1 0.0220 11 C 0.3439 -1.6582 -3.6577 C.2 1 LIG1 0.2239 12 O 0.0515 -0.5728 0.7583 O.2 1 LIG1 -0.2731 13 C -1.1282 4.9482 0.0081 C.3 1 LIG1 0.1166 14 C -0.7504 7.1959 -0.6990 C.2 1 LIG1 0.3043 15 O 1.6997 2.0694 0.9869 O.3 1 LIG1 -0.4763 16 OXT 0.1537 3.2181 2.1850 O.2 1 LIG1 -0.2437 17 N 6.6084 -3.7618 -5.8093 N.ar 1 LIG1 -0.2632 18 O -0.7250 5.8844 -0.9793 O.3 1 LIG1 -0.4603 19 S 3.0866 -1.3766 -4.0801 S.3 1 LIG1 -0.1158 20 O -0.6366 -1.4706 -4.3767 O.2 1 LIG1 -0.2749 21 O -1.0999 7.7019 0.3673 O.2 1 LIG1 -0.2512 22 C 1.5738 -2.3750 -4.2100 C.3 1 LIG1 0.0748 23 C 4.4267 -2.3160 -4.7521 C.ar 1 LIG1 0.0112 24 C 5.7182 -1.7553 -4.7729 C.ar 1 LIG1 -0.0302 25 C 4.2439 -3.6157 -5.2700 C.ar 1 LIG1 -0.0302 26 C 6.7730 -2.5180 -5.3114 C.ar 1 LIG1 0.0286 27 C 5.3672 -4.2923 -5.7856 C.ar 1 LIG1 0.0286 28 C -0.2872 8.0495 -1.8718 C.3 1 LIG1 0.0332 29 HA -1.6382 -1.0714 -1.7138 H 1 LIG1 0.0622 30 H -0.0107 1.2419 -2.7913 H 1 LIG1 0.0644 31 H 1.2417 -1.4577 -1.8522 H 1 LIG1 0.1496 32 H -1.4295 3.8966 -2.6338 H 1 LIG1 0.0424 33 H -2.8994 3.9367 -1.6826 H 1 LIG1 0.0424 34 H -2.1455 5.1765 0.3292 H 1 LIG1 0.0746 35 H -0.4871 5.0747 0.8771 H 1 LIG1 0.0746 36 H 2.2296 2.1438 1.7653 H 1 LIG1 0.2954 37 H 1.7103 -3.3101 -3.6662 H 1 LIG1 0.0474 38 H 1.4039 -2.6275 -5.2572 H 1 LIG1 0.0474 39 H 5.8995 -0.7633 -4.3860 H 1 LIG1 0.0644 40 H 3.2797 -4.0989 -5.2820 H 1 LIG1 0.0644 41 H 7.7757 -2.1180 -5.3428 H 1 LIG1 0.0830 42 H 5.2654 -5.2883 -6.1904 H 1 LIG1 0.0830 43 H -0.3287 9.1081 -1.6145 H 1 LIG1 0.0342 44 H 0.7391 7.7988 -2.1402 H 1 LIG1 0.0342 45 H -0.9250 7.8791 -2.7392 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 12 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 30 1 9 4 8 1 10 4 29 1 11 5 7 2 12 5 9 1 13 6 10 1 14 7 10 1 15 7 13 1 16 8 11 am 17 8 31 1 18 9 15 1 19 9 16 2 20 10 32 1 21 10 33 1 22 11 20 2 23 11 22 1 24 13 18 1 25 13 34 1 26 13 35 1 27 14 18 1 28 14 21 2 29 14 28 1 30 15 36 1 31 17 27 ar 32 17 26 ar 33 19 22 1 34 19 23 1 35 22 37 1 36 22 38 1 37 23 24 ar 38 23 25 ar 39 24 26 ar 40 24 39 1 41 25 27 ar 42 25 40 1 43 26 41 1 44 27 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @MOLECULE CEPHAPIRIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1224 1.3867 -0.3692 N.am 1 LIG1 -0.2489 2 C 0.5357 0.2834 0.1375 C.2 1 LIG1 0.2440 3 C -0.6150 0.6725 -1.5471 C.3 1 LIG1 0.1042 4 CA -0.0752 -0.6263 -0.9305 C.3 1 LIG1 0.1283 5 CA -0.0967 2.7587 -0.0945 C.2 1 LIG1 0.1252 6 S 0.1629 1.4986 -2.9773 S.3 1 LIG1 -0.1310 7 C -0.1550 3.6468 -1.1268 C.2 1 LIG1 0.0056 8 N 0.9317 -1.2877 -1.7518 N.am 1 LIG1 -0.3011 9 C -0.0184 3.1822 1.3054 C.2 1 LIG1 0.3515 10 C -0.2846 3.2194 -2.5948 C.3 1 LIG1 0.0220 11 C 0.6541 -2.1467 -2.7429 C.2 1 LIG1 0.2239 12 O 1.3073 0.1519 1.0633 O.2 1 LIG1 -0.2731 13 C -0.2044 5.1671 -0.9730 C.3 1 LIG1 0.1166 14 C -1.5121 7.0407 -1.6632 C.2 1 LIG1 0.3043 15 O -0.7648 2.3902 2.1298 O.3 1 LIG1 -0.4763 16 OXT 0.6573 4.1118 1.7417 O.2 1 LIG1 -0.2437 17 N 6.3494 -3.3898 -6.5266 N.ar 1 LIG1 -0.2632 18 O -1.3435 5.7106 -1.6224 O.3 1 LIG1 -0.4603 19 S 2.8650 -1.4185 -4.2785 S.3 1 LIG1 -0.1158 20 O -0.4909 -2.4857 -3.0394 O.2 1 LIG1 -0.2749 21 O -0.7554 7.8817 -1.1780 O.2 1 LIG1 -0.2512 22 C 1.8453 -2.7126 -3.5122 C.3 1 LIG1 0.0748 23 C 4.1982 -2.2023 -5.1372 C.ar 1 LIG1 0.0112 24 C 5.1322 -1.4083 -5.8302 C.ar 1 LIG1 -0.0302 25 C 4.3586 -3.6041 -5.1504 C.ar 1 LIG1 -0.0302 26 C 6.1874 -2.0498 -6.5078 C.ar 1 LIG1 0.0286 27 C 5.4498 -4.1439 -5.8597 C.ar 1 LIG1 0.0286 28 C -2.7832 7.4428 -2.3988 C.3 1 LIG1 0.0332 29 HA -0.8646 -1.2854 -0.5653 H 1 LIG1 0.0622 30 H -1.7027 0.6809 -1.6323 H 1 LIG1 0.0644 31 H 1.8982 -1.0543 -1.5742 H 1 LIG1 0.1496 32 H 0.3350 3.8664 -3.2163 H 1 LIG1 0.0424 33 H -1.3175 3.3746 -2.9075 H 1 LIG1 0.0424 34 H -0.2243 5.4906 0.0646 H 1 LIG1 0.0746 35 H 0.6993 5.5837 -1.4201 H 1 LIG1 0.0746 36 H -0.6831 2.6442 3.0360 H 1 LIG1 0.2954 37 H 2.4597 -3.2993 -2.8286 H 1 LIG1 0.0474 38 H 1.4849 -3.3875 -4.2894 H 1 LIG1 0.0474 39 H 5.0442 -0.3319 -5.8440 H 1 LIG1 0.0644 40 H 3.6767 -4.2649 -4.6387 H 1 LIG1 0.0644 41 H 6.9209 -1.4708 -7.0492 H 1 LIG1 0.0830 42 H 5.6043 -5.2123 -5.8920 H 1 LIG1 0.0830 43 H -2.8850 8.5279 -2.4218 H 1 LIG1 0.0342 44 H -2.7589 7.0758 -3.4249 H 1 LIG1 0.0342 45 H -3.6574 7.0239 -1.9003 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 12 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 30 1 9 4 8 1 10 4 29 1 11 5 7 2 12 5 9 1 13 6 10 1 14 7 10 1 15 7 13 1 16 8 11 am 17 8 31 1 18 9 15 1 19 9 16 2 20 10 32 1 21 10 33 1 22 11 20 2 23 11 22 1 24 13 18 1 25 13 34 1 26 13 35 1 27 14 18 1 28 14 21 2 29 14 28 1 30 15 36 1 31 17 27 ar 32 17 26 ar 33 19 22 1 34 19 23 1 35 22 37 1 36 22 38 1 37 23 24 ar 38 23 25 ar 39 24 26 ar 40 24 39 1 41 25 27 ar 42 25 40 1 43 26 41 1 44 27 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @MOLECULE CEFAZOLIN 43 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1127 1.2114 0.3615 N.am 1 LIG1 -0.2490 2 C -0.1804 -0.1658 0.2905 C.2 1 LIG1 0.2440 3 C 1.2352 1.2722 -0.2027 C.3 1 LIG1 0.1042 4 CA 1.2901 -0.2604 -0.1217 C.3 1 LIG1 0.1284 5 CA -1.0469 2.2303 0.5771 C.2 1 LIG1 0.1228 6 S -3.8429 7.0572 0.4488 S.2 1 LIG1 -0.0445 7 N 1.2828 -5.0600 -3.1893 N.ar 1 LIG1 -0.0233 8 S 1.0624 2.1840 -1.7737 S.3 1 LIG1 -0.1311 9 N 1.1728 -3.7765 -3.3961 N.ar 1 LIG1 -0.0437 10 N 2.4069 -3.2460 -3.2081 N.ar 1 LIG1 -0.2232 11 C -0.9571 3.3819 -0.1486 C.2 1 LIG1 -0.0211 12 C -2.1120 7.2692 0.7014 C.ar 1 LIG1 0.1588 13 N 2.5817 -5.4110 -2.8606 N.ar 1 LIG1 -0.1169 14 N -1.7027 8.5420 0.6940 N.ar 1 LIG1 -0.1348 15 N -2.7445 9.4310 0.4674 N.ar 1 LIG1 -0.1457 16 N 1.4732 -0.9086 -1.4151 N.am 1 LIG1 -0.3002 17 C -2.0577 2.0183 1.6161 C.2 1 LIG1 0.3514 18 C -3.9189 8.8087 0.3202 C.ar 1 LIG1 0.0999 19 C 3.2229 -4.2527 -2.8888 C.ar 1 LIG1 0.1386 20 C 2.6661 -1.1362 -1.9830 C.2 1 LIG1 0.2353 21 C 2.6559 -1.8242 -3.3473 C.3 1 LIG1 0.1209 22 C 0.1659 3.6439 -1.1625 C.3 1 LIG1 0.0196 23 O -1.0910 -0.9445 0.4749 O.2 1 LIG1 -0.2731 24 S -1.0108 5.9191 0.9813 S.3 1 LIG1 -0.0925 25 C -1.8459 4.6139 0.0315 C.3 1 LIG1 0.0244 26 O -1.5391 1.4081 2.7219 O.3 1 LIG1 -0.4763 27 OXT -3.2522 2.2954 1.5348 O.2 1 LIG1 -0.2437 28 O 3.7338 -0.8182 -1.4613 O.2 1 LIG1 -0.2738 29 C -5.1906 9.5440 0.0694 C.3 1 LIG1 -0.0140 30 H 1.9564 1.7578 0.4564 H 1 LIG1 0.0644 31 HA 1.9567 -0.6222 0.6630 H 1 LIG1 0.0622 32 H 0.6397 -1.2018 -1.9047 H 1 LIG1 0.1496 33 H 4.2754 -4.1371 -2.6755 H 1 LIG1 0.1063 34 H 1.8929 -1.3796 -3.9883 H 1 LIG1 0.0606 35 H 3.6169 -1.6836 -3.8437 H 1 LIG1 0.0606 36 H 0.8910 4.3162 -0.7037 H 1 LIG1 0.0423 37 H -0.2366 4.1620 -2.0331 H 1 LIG1 0.0423 38 H -2.0989 5.0033 -0.9551 H 1 LIG1 0.0427 39 H -2.7969 4.3961 0.5062 H 1 LIG1 0.0427 40 H -2.1995 1.2367 3.3753 H 1 LIG1 0.2954 41 H -5.1079 10.1346 -0.8432 H 1 LIG1 0.0298 42 H -6.0195 8.8446 -0.0412 H 1 LIG1 0.0298 43 H -5.4065 10.2127 0.9029 H 1 LIG1 0.0298 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 23 2 5 2 4 1 6 3 4 1 7 3 8 1 8 3 30 1 9 4 16 1 10 4 31 1 11 5 11 2 12 5 17 1 13 6 12 ar 14 6 18 ar 15 7 9 ar 16 7 13 ar 17 8 22 1 18 9 10 ar 19 10 21 1 20 10 19 ar 21 11 22 1 22 11 25 1 23 12 24 1 24 12 14 ar 25 13 19 ar 26 14 15 ar 27 15 18 ar 28 16 20 am 29 16 32 1 30 17 26 1 31 17 27 2 32 18 29 1 33 19 33 1 34 20 21 1 35 20 28 2 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 24 25 1 41 25 38 1 42 25 39 1 43 26 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @MOLECULE CEFAZOLIN 43 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0604 1.3343 -0.0270 N.am 1 LIG1 -0.2490 2 C 0.3094 0.0955 0.4583 C.2 1 LIG1 0.2440 3 C 1.0128 1.3797 -1.0186 C.3 1 LIG1 0.1042 4 CA 1.5146 0.0343 -0.4832 C.3 1 LIG1 0.1284 5 CA -1.0041 2.3075 0.3219 C.2 1 LIG1 0.1228 6 S -3.7679 7.1039 0.9824 S.2 1 LIG1 -0.0445 7 N 2.3181 -5.4716 -1.6893 N.ar 1 LIG1 -0.0233 8 S 1.9281 2.9135 -0.6843 S.3 1 LIG1 -0.1311 9 N 1.6044 -4.4759 -2.1383 N.ar 1 LIG1 -0.0437 10 N 2.4615 -3.6413 -2.7774 N.ar 1 LIG1 -0.2232 11 C -0.7370 3.6189 0.0599 C.2 1 LIG1 -0.0211 12 C -3.2323 6.8444 -0.6761 C.ar 1 LIG1 0.1588 13 N 3.6561 -5.3238 -2.0154 N.ar 1 LIG1 -0.1169 14 N -3.4473 7.8784 -1.4960 N.ar 1 LIG1 -0.1348 15 N -4.0385 8.9537 -0.8471 N.ar 1 LIG1 -0.1457 16 N 1.4145 -1.0407 -1.4632 N.am 1 LIG1 -0.3002 17 C -2.2639 1.8633 0.9200 C.2 1 LIG1 0.3514 18 C -4.2665 8.7021 0.4463 C.ar 1 LIG1 0.0999 19 C 3.6789 -4.1802 -2.6829 C.ar 1 LIG1 0.1386 20 C 2.2658 -1.2134 -2.4843 C.2 1 LIG1 0.2353 21 C 2.0087 -2.4111 -3.3978 C.3 1 LIG1 0.1209 22 C 0.5356 4.0839 -0.6623 C.3 1 LIG1 0.0196 23 O -0.1604 -0.6135 1.3222 O.2 1 LIG1 -0.2731 24 S -2.5073 5.3321 -1.2249 S.3 1 LIG1 -0.0925 25 C -1.6996 4.7818 0.3074 C.3 1 LIG1 0.0244 26 O -2.7939 0.7896 0.2645 O.3 1 LIG1 -0.4763 27 OXT -2.7989 2.3416 1.9178 O.2 1 LIG1 -0.2437 28 O 3.2171 -0.4650 -2.7036 O.2 1 LIG1 -0.2738 29 C -4.8957 9.6983 1.3588 C.3 1 LIG1 -0.0140 30 H 0.6472 1.3506 -2.0470 H 1 LIG1 0.0644 31 HA 2.4844 0.1033 0.0120 H 1 LIG1 0.0622 32 H 0.6610 -1.7030 -1.3439 H 1 LIG1 0.1496 33 H 4.5731 -3.7370 -3.0959 H 1 LIG1 0.1063 34 H 0.9453 -2.4881 -3.6303 H 1 LIG1 0.0606 35 H 2.5374 -2.2803 -4.3428 H 1 LIG1 0.0606 36 H 0.8981 5.0081 -0.2119 H 1 LIG1 0.0423 37 H 0.2766 4.3176 -1.6951 H 1 LIG1 0.0423 38 H -2.4682 4.5563 1.0400 H 1 LIG1 0.0427 39 H -1.1337 5.6141 0.7270 H 1 LIG1 0.0427 40 H -3.5870 0.4799 0.6737 H 1 LIG1 0.2954 41 H -4.2957 10.6079 1.3908 H 1 LIG1 0.0298 42 H -5.8963 9.9490 1.0059 H 1 LIG1 0.0298 43 H -4.9723 9.2947 2.3686 H 1 LIG1 0.0298 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 23 2 5 2 4 1 6 3 4 1 7 3 8 1 8 3 30 1 9 4 16 1 10 4 31 1 11 5 11 2 12 5 17 1 13 6 12 ar 14 6 18 ar 15 7 9 ar 16 7 13 ar 17 8 22 1 18 9 10 ar 19 10 21 1 20 10 19 ar 21 11 22 1 22 11 25 1 23 12 24 1 24 12 14 ar 25 13 19 ar 26 14 15 ar 27 15 18 ar 28 16 20 am 29 16 32 1 30 17 26 1 31 17 27 2 32 18 29 1 33 19 33 1 34 20 21 1 35 20 28 2 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 24 25 1 41 25 38 1 42 25 39 1 43 26 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @MOLECULE CEFAZOLIN 43 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.6120 1.1462 -0.4435 N.am 1 LIG1 -0.2490 2 C -0.6117 -0.2193 -0.2369 C.2 1 LIG1 0.2440 3 C 0.0671 1.0537 -1.7348 C.3 1 LIG1 0.1042 4 CA 0.0421 -0.4724 -1.5974 C.3 1 LIG1 0.1284 5 CA -1.1503 2.2598 0.2117 C.2 1 LIG1 0.1228 6 S -3.1909 7.3076 1.4123 S.2 1 LIG1 -0.0445 7 N 3.2098 -5.1696 -1.0090 N.ar 1 LIG1 -0.0233 8 S -1.0171 1.8984 -2.9235 S.3 1 LIG1 -0.1311 9 N 3.3351 -3.8854 -0.8157 N.ar 1 LIG1 -0.0437 10 N 3.4196 -3.3146 -2.0432 N.ar 1 LIG1 -0.2232 11 C -1.4940 3.3600 -0.5171 C.2 1 LIG1 -0.0211 12 C -1.6950 7.3761 0.4837 C.ar 1 LIG1 0.1588 13 N 3.2069 -5.4811 -2.3586 N.ar 1 LIG1 -0.1169 14 N -1.3408 8.6048 0.0932 N.ar 1 LIG1 -0.1348 15 N -2.2528 9.5708 0.4956 N.ar 1 LIG1 -0.1457 16 N 1.3741 -1.0553 -1.4866 N.am 1 LIG1 -0.3002 17 C -1.2817 2.2060 1.6684 C.2 1 LIG1 0.3514 18 C -3.2693 9.0498 1.1909 C.ar 1 LIG1 0.0999 19 C 3.3387 -4.2990 -2.9408 C.ar 1 LIG1 0.1386 20 C 2.2078 -1.2356 -2.5208 C.2 1 LIG1 0.2353 21 C 3.5578 -1.8807 -2.2102 C.3 1 LIG1 0.1209 22 C -1.2620 3.4647 -2.0312 C.3 1 LIG1 0.0196 23 O -1.0156 -0.9038 0.6785 O.2 1 LIG1 -0.2731 24 S -0.7196 5.9489 0.1292 S.3 1 LIG1 -0.0925 25 C -2.0150 4.6758 0.0639 C.3 1 LIG1 0.0244 26 O -0.1647 1.6989 2.2672 O.3 1 LIG1 -0.4763 27 OXT -2.2744 2.5286 2.3173 O.2 1 LIG1 -0.2437 28 O 1.9317 -0.9109 -3.6747 O.2 1 LIG1 -0.2738 29 C -4.3786 9.8823 1.7361 C.3 1 LIG1 -0.0140 30 H 1.0664 1.4936 -1.7254 H 1 LIG1 0.0644 31 HA -0.6031 -0.9595 -2.3301 H 1 LIG1 0.0622 32 H 1.6697 -1.3556 -0.5684 H 1 LIG1 0.1496 33 H 3.3723 -4.1503 -4.0101 H 1 LIG1 0.1063 34 H 4.2591 -1.6888 -3.0233 H 1 LIG1 0.0606 35 H 3.9855 -1.4462 -1.3052 H 1 LIG1 0.0606 36 H -0.3841 4.0885 -2.2003 H 1 LIG1 0.0423 37 H -2.1047 3.9740 -2.4988 H 1 LIG1 0.0423 38 H -2.8294 5.0326 -0.5673 H 1 LIG1 0.0427 39 H -2.4433 4.5692 1.0556 H 1 LIG1 0.0427 40 H -0.2646 1.6291 3.2039 H 1 LIG1 0.2954 41 H -4.8885 10.4035 0.9256 H 1 LIG1 0.0298 42 H -5.1024 9.2571 2.2593 H 1 LIG1 0.0298 43 H -3.9840 10.6198 2.4353 H 1 LIG1 0.0298 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 23 2 5 2 4 1 6 3 4 1 7 3 8 1 8 3 30 1 9 4 16 1 10 4 31 1 11 5 11 2 12 5 17 1 13 6 12 ar 14 6 18 ar 15 7 9 ar 16 7 13 ar 17 8 22 1 18 9 10 ar 19 10 21 1 20 10 19 ar 21 11 22 1 22 11 25 1 23 12 24 1 24 12 14 ar 25 13 19 ar 26 14 15 ar 27 15 18 ar 28 16 20 am 29 16 32 1 30 17 26 1 31 17 27 2 32 18 29 1 33 19 33 1 34 20 21 1 35 20 28 2 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 24 25 1 41 25 38 1 42 25 39 1 43 26 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @MOLECULE CEFAZOLIN 43 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9096 0.5185 0.4090 N.am 1 LIG1 -0.2490 2 C -0.2670 -0.5183 1.0557 C.2 1 LIG1 0.2440 3 C -0.8344 -0.1229 -0.9030 C.3 1 LIG1 0.1042 4 CA -0.2916 -1.3808 -0.2080 C.3 1 LIG1 0.1284 5 CA -1.2422 1.8334 0.7523 C.2 1 LIG1 0.1228 6 S -2.2887 7.3113 0.6104 S.2 1 LIG1 -0.0445 7 N 3.7077 -0.1344 -4.3959 N.ar 1 LIG1 -0.0233 8 S 0.2043 0.9789 -1.9229 S.3 1 LIG1 -0.1311 9 N 3.2022 -1.3095 -4.1388 N.ar 1 LIG1 -0.0437 10 N 3.2556 -1.4695 -2.7931 N.ar 1 LIG1 -0.2232 11 C -1.1081 2.8205 -0.1796 C.2 1 LIG1 -0.0211 12 C -3.0986 6.4208 -0.6764 C.ar 1 LIG1 0.1588 13 N 4.1057 0.5108 -3.2370 N.ar 1 LIG1 -0.1169 14 N -3.7346 7.1893 -1.5667 N.ar 1 LIG1 -0.1348 15 N -3.6006 8.5426 -1.2882 N.ar 1 LIG1 -0.1457 16 N 1.0424 -1.7582 -0.6586 N.am 1 LIG1 -0.3002 17 C -1.7650 2.0734 2.0995 C.2 1 LIG1 0.3514 18 C -2.8753 8.7640 -0.1869 C.ar 1 LIG1 0.0999 19 C 3.8016 -0.3610 -2.2882 C.ar 1 LIG1 0.1386 20 C 1.2876 -2.4928 -1.7531 C.2 1 LIG1 0.2353 21 C 2.7541 -2.6672 -2.1450 C.3 1 LIG1 0.1209 22 C -0.6601 2.5505 -1.6233 C.3 1 LIG1 0.0196 23 O 0.1532 -0.6333 2.1870 O.2 1 LIG1 -0.2731 24 S -3.1069 4.6585 -0.7658 S.3 1 LIG1 -0.0925 25 C -1.5097 4.2836 0.0162 C.3 1 LIG1 0.0244 26 O -2.6251 1.0916 2.5003 O.3 1 LIG1 -0.4763 27 OXT -1.4625 3.0057 2.8408 O.2 1 LIG1 -0.2437 28 O 0.3999 -2.9925 -2.4427 O.2 1 LIG1 -0.2738 29 C -2.5900 10.1347 0.3238 C.3 1 LIG1 -0.0140 30 H -1.8113 -0.2798 -1.3627 H 1 LIG1 0.0644 31 HA -1.0111 -2.2011 -0.1844 H 1 LIG1 0.0622 32 H 1.8227 -1.3897 -0.1345 H 1 LIG1 0.1496 33 H 3.9672 -0.1909 -1.2346 H 1 LIG1 0.1063 34 H 3.3594 -2.8740 -1.2616 H 1 LIG1 0.0606 35 H 2.8648 -3.5167 -2.8208 H 1 LIG1 0.0606 36 H 0.0002 3.3497 -1.9605 H 1 LIG1 0.0423 37 H -1.5405 2.5778 -2.2655 H 1 LIG1 0.0423 38 H -1.5559 4.5841 1.0578 H 1 LIG1 0.0427 39 H -0.7414 4.9146 -0.4317 H 1 LIG1 0.0427 40 H -2.9321 1.2274 3.3834 H 1 LIG1 0.2954 41 H -2.0562 10.7119 -0.4315 H 1 LIG1 0.0298 42 H -3.5224 10.6461 0.5636 H 1 LIG1 0.0298 43 H -1.9769 10.0858 1.2239 H 1 LIG1 0.0298 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 23 2 5 2 4 1 6 3 4 1 7 3 8 1 8 3 30 1 9 4 16 1 10 4 31 1 11 5 11 2 12 5 17 1 13 6 12 ar 14 6 18 ar 15 7 9 ar 16 7 13 ar 17 8 22 1 18 9 10 ar 19 10 21 1 20 10 19 ar 21 11 22 1 22 11 25 1 23 12 24 1 24 12 14 ar 25 13 19 ar 26 14 15 ar 27 15 18 ar 28 16 20 am 29 16 32 1 30 17 26 1 31 17 27 2 32 18 29 1 33 19 33 1 34 20 21 1 35 20 28 2 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 24 25 1 41 25 38 1 42 25 39 1 43 26 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @MOLECULE CEPHALOTHIN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2012 0.9669 -0.2319 N.am 1 LIG1 -0.2489 2 C -0.5156 -0.3593 -0.0092 C.2 1 LIG1 0.2440 3 C 1.2397 0.7463 -0.1091 C.3 1 LIG1 0.1042 4 CA 0.9368 -0.6909 0.3396 C.3 1 LIG1 0.1283 5 CA -0.9034 2.0753 -0.7187 C.2 1 LIG1 0.1252 6 S 1.9357 1.1545 -1.7473 S.3 1 LIG1 -0.1310 7 C -0.2753 2.9474 -1.5568 C.2 1 LIG1 0.0056 8 N 1.5102 -1.7026 -0.5390 N.am 1 LIG1 -0.3015 9 C -2.2930 2.2549 -0.2923 C.2 1 LIG1 0.3515 10 C 2.7551 -2.1869 -0.4250 C.2 1 LIG1 0.2185 11 C 3.2097 -3.1664 -1.5077 C.3 1 LIG1 0.0553 12 C 3.2329 -2.5077 -2.8511 C.ar 1 LIG1 -0.0015 13 C 1.1934 2.7988 -1.9753 C.3 1 LIG1 0.0220 14 O -1.5578 -0.9725 -0.0959 O.2 1 LIG1 -0.2731 15 S 4.5445 -1.4530 -3.3187 S.2 1 LIG1 -0.1011 16 C -0.8943 4.2316 -2.1093 C.3 1 LIG1 0.1166 17 C -0.4417 6.5701 -2.2611 C.2 1 LIG1 0.3043 18 O -2.4819 1.9173 1.0171 O.3 1 LIG1 -0.4763 19 C 3.8050 -1.1505 -4.8667 C.ar 1 LIG1 -0.0241 20 OXT -3.2242 2.6265 -1.0036 O.2 1 LIG1 -0.2437 21 C 2.2987 -2.6071 -3.8513 C.ar 1 LIG1 -0.0511 22 O 3.5211 -1.8701 0.4842 O.2 1 LIG1 -0.2754 23 O -0.0986 5.3624 -1.7889 O.3 1 LIG1 -0.4603 24 C 2.6239 -1.8303 -5.0017 C.ar 1 LIG1 -0.0545 25 O -1.4140 6.8195 -2.9737 O.2 1 LIG1 -0.2512 26 H 1.7023 1.3469 0.6755 H 1 LIG1 0.0644 27 C 0.5230 7.6622 -1.8192 C.3 1 LIG1 0.0332 28 HA 1.1218 -0.8555 1.4024 H 1 LIG1 0.0622 29 H 0.9451 -2.0098 -1.3174 H 1 LIG1 0.1495 30 H 4.2018 -3.5474 -1.2622 H 1 LIG1 0.0412 31 H 2.5384 -4.0259 -1.5172 H 1 LIG1 0.0412 32 H 1.7864 3.5159 -1.4072 H 1 LIG1 0.0424 33 H 1.2988 3.0640 -3.0277 H 1 LIG1 0.0424 34 H -0.9657 4.1356 -3.1936 H 1 LIG1 0.0746 35 H -1.9000 4.4142 -1.7391 H 1 LIG1 0.0746 36 H -3.3860 2.0000 1.2783 H 1 LIG1 0.2954 37 H 4.2842 -0.4937 -5.5775 H 1 LIG1 0.0693 38 H 1.3983 -3.2010 -3.7960 H 1 LIG1 0.0626 39 H 1.9890 -1.7976 -5.8749 H 1 LIG1 0.0623 40 H 0.2219 8.6271 -2.2276 H 1 LIG1 0.0342 41 H 0.5381 7.7364 -0.7318 H 1 LIG1 0.0342 42 H 1.5319 7.4393 -2.1666 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 14 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 26 1 9 4 8 1 10 4 28 1 11 5 7 2 12 5 9 1 13 6 13 1 14 7 13 1 15 7 16 1 16 8 10 am 17 8 29 1 18 9 18 1 19 9 20 2 20 10 11 1 21 10 22 2 22 11 12 1 23 11 30 1 24 11 31 1 25 12 15 ar 26 12 21 ar 27 13 32 1 28 13 33 1 29 15 19 ar 30 16 23 1 31 16 34 1 32 16 35 1 33 17 23 1 34 17 25 2 35 17 27 1 36 18 36 1 37 19 24 ar 38 19 37 1 39 21 24 ar 40 21 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE CEPHALOTHIN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1272 0.9440 -0.2186 N.am 1 LIG1 -0.2489 2 C -0.4134 -0.3132 0.2762 C.2 1 LIG1 0.2440 3 C 1.3207 0.7569 -0.1400 C.3 1 LIG1 0.1042 4 CA 1.0723 -0.6308 0.4614 C.3 1 LIG1 0.1283 5 CA -0.8673 2.0835 -0.5556 C.2 1 LIG1 0.1252 6 S 1.9397 2.1201 0.8913 S.3 1 LIG1 -0.1310 7 C -0.2916 3.3120 -0.4300 C.2 1 LIG1 0.0056 8 N 1.5293 -1.7109 -0.4037 N.am 1 LIG1 -0.3015 9 C -2.2346 1.9088 -1.0476 C.2 1 LIG1 0.3515 10 C 2.8125 -2.0639 -0.5648 C.2 1 LIG1 0.2185 11 C 3.0918 -3.1918 -1.5583 C.3 1 LIG1 0.0553 12 C 2.7973 -2.7570 -2.9590 C.ar 1 LIG1 -0.0015 13 C 1.1586 3.5173 0.0266 C.3 1 LIG1 0.0220 14 O -1.4609 -0.8850 0.4896 O.2 1 LIG1 -0.2731 15 S 1.2557 -3.0944 -3.7082 S.2 1 LIG1 -0.1011 16 C -0.9547 4.6329 -0.8197 C.3 1 LIG1 0.1166 17 C -0.5780 6.5308 -2.2163 C.2 1 LIG1 0.3043 18 O -2.3376 0.8785 -1.9372 O.3 1 LIG1 -0.4763 19 C 1.7479 -2.2978 -5.1772 C.ar 1 LIG1 -0.0241 20 OXT -3.2132 2.5685 -0.7034 O.2 1 LIG1 -0.2437 21 C 3.6230 -2.0730 -3.8152 C.ar 1 LIG1 -0.0511 22 O 3.7407 -1.5241 0.0359 O.2 1 LIG1 -0.2754 23 O -0.1923 5.3142 -1.8037 O.3 1 LIG1 -0.4603 24 C 3.0239 -1.8096 -5.0818 C.ar 1 LIG1 -0.0545 25 O -1.5644 7.1511 -1.8193 O.2 1 LIG1 -0.2512 26 H 1.8049 0.7469 -1.1186 H 1 LIG1 0.0644 27 C 0.3556 7.1096 -3.2708 C.3 1 LIG1 0.0332 28 HA 1.3974 -0.7154 1.4994 H 1 LIG1 0.0622 29 H 0.8259 -2.2041 -0.9349 H 1 LIG1 0.1495 30 H 4.1349 -3.4997 -1.4748 H 1 LIG1 0.0412 31 H 2.4889 -4.0615 -1.2947 H 1 LIG1 0.0412 32 H 1.2115 4.3840 0.6861 H 1 LIG1 0.0424 33 H 1.7636 3.7499 -0.8501 H 1 LIG1 0.0424 34 H -1.9652 4.5071 -1.2007 H 1 LIG1 0.0746 35 H -1.0285 5.2534 0.0745 H 1 LIG1 0.0746 36 H -3.2271 0.7467 -2.2267 H 1 LIG1 0.2954 37 H 1.0703 -2.2396 -6.0163 H 1 LIG1 0.0693 38 H 4.6267 -1.7529 -3.5764 H 1 LIG1 0.0626 39 H 3.5424 -1.2790 -5.8667 H 1 LIG1 0.0623 40 H 0.0196 8.1005 -3.5771 H 1 LIG1 0.0342 41 H 1.3676 7.1946 -2.8748 H 1 LIG1 0.0342 42 H 0.3792 6.4654 -4.1498 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 14 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 26 1 9 4 8 1 10 4 28 1 11 5 7 2 12 5 9 1 13 6 13 1 14 7 13 1 15 7 16 1 16 8 10 am 17 8 29 1 18 9 18 1 19 9 20 2 20 10 11 1 21 10 22 2 22 11 12 1 23 11 30 1 24 11 31 1 25 12 15 ar 26 12 21 ar 27 13 32 1 28 13 33 1 29 15 19 ar 30 16 23 1 31 16 34 1 32 16 35 1 33 17 23 1 34 17 25 2 35 17 27 1 36 18 36 1 37 19 24 ar 38 19 37 1 39 21 24 ar 40 21 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE CEPHALOTHIN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4442 1.1366 -0.9354 N.am 1 LIG1 -0.2489 2 C -0.6959 -0.1845 -0.6212 C.2 1 LIG1 0.2440 3 C 0.4272 0.8089 -2.0634 C.3 1 LIG1 0.1042 4 CA 0.1535 -0.6735 -1.8003 C.3 1 LIG1 0.1283 5 CA -0.9170 2.3797 -0.4979 C.2 1 LIG1 0.1252 6 S -0.2955 1.6466 -3.5063 S.3 1 LIG1 -0.1310 7 C -0.9521 3.4240 -1.3723 C.2 1 LIG1 0.0056 8 N 1.3588 -1.3887 -1.3968 N.am 1 LIG1 -0.3015 9 C -1.3452 2.5139 0.8953 C.2 1 LIG1 0.3515 10 C 1.4311 -2.7167 -1.2245 C.2 1 LIG1 0.2185 11 C 2.7843 -3.2803 -0.7875 C.3 1 LIG1 0.0553 12 C 3.8388 -3.0327 -1.8197 C.ar 1 LIG1 -0.0015 13 C -0.4557 3.3241 -2.8204 C.3 1 LIG1 0.0220 14 O -1.3676 -0.7002 0.2464 O.2 1 LIG1 -0.2731 15 S 4.9555 -1.6977 -1.6720 S.2 1 LIG1 -0.1011 16 C -1.3818 4.8475 -1.0181 C.3 1 LIG1 0.1166 17 C -0.5564 7.0851 -1.0998 C.2 1 LIG1 0.3043 18 O -0.4933 1.8915 1.7615 O.3 1 LIG1 -0.4763 19 C 5.7400 -2.1341 -3.1651 C.ar 1 LIG1 -0.0241 20 OXT -2.3628 3.0837 1.2837 O.2 1 LIG1 -0.2437 21 C 4.0828 -3.7567 -2.9596 C.ar 1 LIG1 -0.0511 22 O 0.4735 -3.4709 -1.3912 O.2 1 LIG1 -0.2754 23 O -0.3382 5.7736 -1.2773 O.3 1 LIG1 -0.4603 24 C 5.1677 -3.2432 -3.7290 C.ar 1 LIG1 -0.0545 25 O -1.6084 7.5992 -0.7199 O.2 1 LIG1 -0.2512 26 H 1.4644 1.1118 -1.9066 H 1 LIG1 0.0644 27 C 0.6697 7.9273 -1.4254 C.3 1 LIG1 0.0332 28 HA -0.4058 -1.1474 -2.6087 H 1 LIG1 0.0622 29 H 2.1927 -0.8417 -1.2396 H 1 LIG1 0.1495 30 H 3.0685 -2.8272 0.1629 H 1 LIG1 0.0412 31 H 2.6891 -4.3513 -0.6039 H 1 LIG1 0.0412 32 H 0.5201 3.8066 -2.8817 H 1 LIG1 0.0424 33 H -1.1265 3.8839 -3.4727 H 1 LIG1 0.0424 34 H -2.2508 5.1020 -1.6265 H 1 LIG1 0.0746 35 H -1.6814 4.9567 0.0214 H 1 LIG1 0.0746 36 H -0.7916 1.9486 2.6559 H 1 LIG1 0.2954 37 H 6.5710 -1.5501 -3.5325 H 1 LIG1 0.0693 38 H 3.5228 -4.6282 -3.2658 H 1 LIG1 0.0626 39 H 5.4855 -3.6989 -4.6552 H 1 LIG1 0.0623 40 H 0.4563 8.9863 -1.2792 H 1 LIG1 0.0342 41 H 1.5020 7.6496 -0.7786 H 1 LIG1 0.0342 42 H 0.9691 7.7747 -2.4624 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 14 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 26 1 9 4 8 1 10 4 28 1 11 5 7 2 12 5 9 1 13 6 13 1 14 7 13 1 15 7 16 1 16 8 10 am 17 8 29 1 18 9 18 1 19 9 20 2 20 10 11 1 21 10 22 2 22 11 12 1 23 11 30 1 24 11 31 1 25 12 15 ar 26 12 21 ar 27 13 32 1 28 13 33 1 29 15 19 ar 30 16 23 1 31 16 34 1 32 16 35 1 33 17 23 1 34 17 25 2 35 17 27 1 36 18 36 1 37 19 24 ar 38 19 37 1 39 21 24 ar 40 21 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE CEPHALOTHIN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5081 0.8888 -0.4488 N.am 1 LIG1 -0.2489 2 C -0.4313 -0.2788 0.2846 C.2 1 LIG1 0.2440 3 C -0.2892 0.2139 -1.7280 C.3 1 LIG1 0.1042 4 CA -0.3922 -1.1278 -0.9877 C.3 1 LIG1 0.1283 5 CA -0.4744 2.2518 -0.1332 C.2 1 LIG1 0.1252 6 S 1.2858 0.8818 -2.3678 S.3 1 LIG1 -0.1310 7 C 0.2093 3.1077 -0.9441 C.2 1 LIG1 0.0056 8 N 0.8171 -1.9346 -1.0882 N.am 1 LIG1 -0.3015 9 C -1.1921 2.7027 1.0613 C.2 1 LIG1 0.3515 10 C 1.0849 -2.7771 -2.0959 C.2 1 LIG1 0.2185 11 C 2.4654 -3.4330 -2.0858 C.3 1 LIG1 0.0553 12 C 3.5334 -2.4193 -2.3506 C.ar 1 LIG1 -0.0015 13 C 0.9264 2.6586 -2.2241 C.3 1 LIG1 0.0220 14 O -0.3903 -0.4869 1.4783 O.2 1 LIG1 -0.2731 15 S 4.3815 -1.6321 -1.0421 S.2 1 LIG1 -0.1011 16 C 0.2749 4.6242 -0.7608 C.3 1 LIG1 0.1166 17 C -0.1101 6.6391 -1.9807 C.2 1 LIG1 0.3043 18 O -2.3780 2.0482 1.2322 O.3 1 LIG1 -0.4763 19 C 5.3258 -0.6918 -2.1639 C.ar 1 LIG1 -0.0241 20 OXT -0.7959 3.5416 1.8678 O.2 1 LIG1 -0.2437 21 C 3.9758 -1.9672 -3.5682 C.ar 1 LIG1 -0.0511 22 O 0.2917 -3.0155 -3.0058 O.2 1 LIG1 -0.2754 23 O -0.1727 5.3003 -1.9258 O.3 1 LIG1 -0.4603 24 C 4.9984 -0.9795 -3.4622 C.ar 1 LIG1 -0.0545 25 O 0.3108 7.3814 -1.0935 O.2 1 LIG1 -0.2512 26 H -1.1004 0.3682 -2.4411 H 1 LIG1 0.0644 27 C -0.6299 7.1912 -3.3012 C.3 1 LIG1 0.0332 28 HA -1.3165 -1.6664 -1.2032 H 1 LIG1 0.0622 29 H 1.5249 -1.7916 -0.3822 H 1 LIG1 0.1495 30 H 2.6290 -3.9170 -1.1223 H 1 LIG1 0.0412 31 H 2.5008 -4.2196 -2.8406 H 1 LIG1 0.0412 32 H 1.8720 3.1937 -2.3163 H 1 LIG1 0.0424 33 H 0.3148 2.9469 -3.0793 H 1 LIG1 0.0424 34 H -0.3162 4.9784 0.0799 H 1 LIG1 0.0746 35 H 1.3117 4.8979 -0.5601 H 1 LIG1 0.0746 36 H -2.8205 2.3156 2.0228 H 1 LIG1 0.2954 37 H 6.0597 0.0117 -1.7993 H 1 LIG1 0.0693 38 H 3.5989 -2.3041 -4.5228 H 1 LIG1 0.0626 39 H 5.4501 -0.5206 -4.3293 H 1 LIG1 0.0623 40 H -0.5557 8.2787 -3.3171 H 1 LIG1 0.0342 41 H -0.0488 6.7927 -4.1329 H 1 LIG1 0.0342 42 H -1.6745 6.9137 -3.4424 H 1 LIG1 0.0342 @BOND 1 1 2 am 2 1 3 1 3 1 5 1 4 2 14 2 5 2 4 1 6 3 4 1 7 3 6 1 8 3 26 1 9 4 8 1 10 4 28 1 11 5 7 2 12 5 9 1 13 6 13 1 14 7 13 1 15 7 16 1 16 8 10 am 17 8 29 1 18 9 18 1 19 9 20 2 20 10 11 1 21 10 22 2 22 11 12 1 23 11 30 1 24 11 31 1 25 12 15 ar 26 12 21 ar 27 13 32 1 28 13 33 1 29 15 19 ar 30 16 23 1 31 16 34 1 32 16 35 1 33 17 23 1 34 17 25 2 35 17 27 1 36 18 36 1 37 19 24 ar 38 19 37 1 39 21 24 ar 40 21 38 1 41 24 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @MOLECULE CEFOXITIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8039 1.0323 2.0998 C.3 1 LIG1 0.2424 2 N 2.1969 -0.2132 1.1582 N.am 1 LIG1 -0.2439 3 C 0.8158 -0.1888 1.1695 C.2 1 LIG1 0.2746 4 C 2.3247 0.8256 2.1831 C.3 1 LIG1 0.1322 5 C 3.1610 -1.0802 0.6315 C.2 1 LIG1 0.1254 6 S 3.1499 0.0083 3.5922 S.3 1 LIG1 -0.1284 7 N 0.0836 0.8028 3.3515 N.am 1 LIG1 -0.2777 8 C 4.2867 -1.3434 1.3531 C.2 1 LIG1 0.0057 9 C 2.9201 -1.6611 -0.6912 C.2 1 LIG1 0.3515 10 C 0.0711 1.6355 4.4038 C.2 1 LIG1 0.2203 11 C 7.8200 -2.1119 0.6028 C.2 1 LIG1 0.3980 12 C -0.8109 1.2284 5.5836 C.3 1 LIG1 0.0554 13 C -2.2581 1.2710 5.2072 C.ar 1 LIG1 -0.0015 14 C 4.5760 -0.7050 2.7177 C.3 1 LIG1 0.0221 15 O -0.0133 -0.9022 0.6459 O.2 1 LIG1 -0.2701 16 S -3.1062 -0.1701 4.7023 S.2 1 LIG1 -0.1011 17 O 0.4421 2.2282 1.4045 O.3 1 LIG1 -0.3492 18 C 5.4511 -2.2115 0.8758 C.3 1 LIG1 0.1182 19 O 2.3429 -0.7717 -1.5513 O.3 1 LIG1 -0.4763 20 O 6.6729 -1.4890 0.9052 O.3 1 LIG1 -0.4460 21 C -4.5803 0.7285 4.4694 C.ar 1 LIG1 -0.0241 22 O 7.9277 -3.2963 0.2891 O.2 1 LIG1 -0.2267 23 O 3.1570 -2.8204 -1.0244 O.2 1 LIG1 -0.2437 24 O 0.7187 2.6807 4.4480 O.2 1 LIG1 -0.2754 25 C -3.0879 2.3636 5.1908 C.ar 1 LIG1 -0.0511 26 C -4.4140 2.0546 4.7684 C.ar 1 LIG1 -0.0545 27 N 8.8528 -1.2066 0.7026 N.am 1 LIG1 -0.2950 28 H 2.8923 1.6949 1.8476 H 1 LIG1 0.0672 29 C -0.9345 2.3646 1.0683 C.3 1 LIG1 0.0396 30 H -0.4762 -0.0358 3.4046 H 1 LIG1 0.1520 31 H -0.5313 0.2270 5.9128 H 1 LIG1 0.0412 32 H -0.6244 1.8965 6.4254 H 1 LIG1 0.0412 33 H 5.3134 0.0857 2.5773 H 1 LIG1 0.0424 34 H 5.0286 -1.4469 3.3761 H 1 LIG1 0.0424 35 H 5.5255 -3.0748 1.5385 H 1 LIG1 0.0747 36 H 5.3127 -2.5952 -0.1319 H 1 LIG1 0.0747 37 H 2.1567 -1.1600 -2.3920 H 1 LIG1 0.2954 38 H -5.4739 0.2265 4.1289 H 1 LIG1 0.0693 39 H -2.7896 3.3659 5.4614 H 1 LIG1 0.0626 40 H -5.1878 2.8050 4.6996 H 1 LIG1 0.0623 41 H 9.7891 -1.5268 0.5033 H 1 LIG1 0.1482 42 H 8.6347 -0.2581 0.9694 H 1 LIG1 0.1482 43 H -1.0819 3.3047 0.5373 H 1 LIG1 0.0524 44 H -1.2764 1.5613 0.4157 H 1 LIG1 0.0524 45 H -1.5685 2.3867 1.9551 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 17 1 5 2 4 1 6 2 5 1 7 2 3 am 8 3 15 2 9 4 6 1 10 4 28 1 11 5 9 1 12 5 8 2 13 6 14 1 14 7 10 am 15 7 30 1 16 8 14 1 17 8 18 1 18 9 19 1 19 9 23 2 20 10 12 1 21 10 24 2 22 11 20 1 23 11 22 2 24 11 27 am 25 12 13 1 26 12 31 1 27 12 32 1 28 13 16 ar 29 13 25 ar 30 14 33 1 31 14 34 1 32 16 21 ar 33 17 29 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 37 1 38 21 26 ar 39 21 38 1 40 25 26 ar 41 25 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFOXITIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5409 -0.1753 2.7573 C.3 1 LIG1 0.2424 2 N 2.1432 -0.3384 1.4102 N.am 1 LIG1 -0.2439 3 C 0.8009 -0.0519 1.2428 C.2 1 LIG1 0.2746 4 C 2.0529 -0.4296 2.8700 C.3 1 LIG1 0.1322 5 C 3.2269 -0.5959 0.5610 C.2 1 LIG1 0.1254 6 S 2.7316 -2.0586 3.3174 S.3 1 LIG1 -0.1284 7 N 0.1249 1.0887 3.3549 N.am 1 LIG1 -0.2777 8 C 4.2499 -1.3809 1.0010 C.2 1 LIG1 0.0057 9 C 3.2274 0.0040 -0.7737 C.2 1 LIG1 0.3515 10 C 0.0979 1.3545 4.6699 C.2 1 LIG1 0.2203 11 C 7.8899 -1.5033 0.3999 C.2 1 LIG1 0.3980 12 C -0.4175 2.7352 5.0795 C.3 1 LIG1 0.0554 13 C -1.8400 2.9338 4.6600 C.ar 1 LIG1 -0.0015 14 C 4.3068 -1.9755 2.4134 C.3 1 LIG1 0.0221 15 O 0.1330 0.1701 0.2553 O.2 1 LIG1 -0.2701 16 S -2.2414 3.8224 3.2108 S.2 1 LIG1 -0.1011 17 O -0.2957 -1.2738 3.1651 O.3 1 LIG1 -0.3492 18 C 5.5187 -1.6896 0.2067 C.3 1 LIG1 0.1182 19 O 2.8411 1.3130 -0.7534 O.3 1 LIG1 -0.4763 20 O 6.6745 -1.2483 0.9028 O.3 1 LIG1 -0.4460 21 C -3.9445 3.5721 3.4788 C.ar 1 LIG1 -0.0241 22 O 8.1165 -2.1064 -0.6478 O.2 1 LIG1 -0.2267 23 O 3.5060 -0.5746 -1.8219 O.2 1 LIG1 -0.2437 24 O 0.4734 0.5579 5.5290 O.2 1 LIG1 -0.2754 25 C -2.9715 2.4862 5.2941 C.ar 1 LIG1 -0.0511 26 C -4.1737 2.8493 4.6193 C.ar 1 LIG1 -0.0545 27 N 8.8377 -0.9792 1.2503 N.am 1 LIG1 -0.2950 28 H 2.6005 0.3680 3.3756 H 1 LIG1 0.0672 29 C -0.6189 -2.3162 2.2487 C.3 1 LIG1 0.0396 30 H -0.2047 1.8026 2.7214 H 1 LIG1 0.1520 31 H -0.3305 2.8491 6.1608 H 1 LIG1 0.0412 32 H 0.2206 3.4996 4.6347 H 1 LIG1 0.0412 33 H 5.0048 -1.3838 3.0063 H 1 LIG1 0.0424 34 H 4.7115 -2.9868 2.3649 H 1 LIG1 0.0424 35 H 5.5745 -2.7693 0.0606 H 1 LIG1 0.0747 36 H 5.5243 -1.2372 -0.7820 H 1 LIG1 0.0747 37 H 2.8110 1.6878 -1.6200 H 1 LIG1 0.2954 38 H -4.6679 3.9715 2.7833 H 1 LIG1 0.0693 39 H -2.9771 1.9129 6.2097 H 1 LIG1 0.0626 40 H -5.1499 2.5716 4.9888 H 1 LIG1 0.0623 41 H 9.8109 -1.0907 1.0071 H 1 LIG1 0.1482 42 H 8.5238 -0.5033 2.0831 H 1 LIG1 0.1482 43 H -1.1847 -3.0872 2.7711 H 1 LIG1 0.0524 44 H -1.2439 -1.9508 1.4333 H 1 LIG1 0.0524 45 H 0.2718 -2.7874 1.8323 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 17 1 5 2 4 1 6 2 5 1 7 2 3 am 8 3 15 2 9 4 6 1 10 4 28 1 11 5 9 1 12 5 8 2 13 6 14 1 14 7 10 am 15 7 30 1 16 8 14 1 17 8 18 1 18 9 19 1 19 9 23 2 20 10 12 1 21 10 24 2 22 11 20 1 23 11 22 2 24 11 27 am 25 12 13 1 26 12 31 1 27 12 32 1 28 13 16 ar 29 13 25 ar 30 14 33 1 31 14 34 1 32 16 21 ar 33 17 29 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 37 1 38 21 26 ar 39 21 38 1 40 25 26 ar 41 25 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFOXITIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8138 1.0469 2.2068 C.3 1 LIG1 0.2424 2 N 2.2076 -0.1460 1.1942 N.am 1 LIG1 -0.2439 3 C 0.8704 0.1277 0.9780 C.2 1 LIG1 0.2746 4 C 2.2914 0.6799 2.4004 C.3 1 LIG1 0.1322 5 C 3.2184 -0.8153 0.4936 C.2 1 LIG1 0.1254 6 S 3.6202 1.8830 2.0841 S.3 1 LIG1 -0.1284 7 N -0.0581 0.5496 3.2693 N.am 1 LIG1 -0.2777 8 C 4.5106 -0.4069 0.6349 C.2 1 LIG1 0.0057 9 C 2.8468 -1.9462 -0.3580 C.2 1 LIG1 0.3515 10 C -0.0858 1.0132 4.5280 C.2 1 LIG1 0.2203 11 C 7.8041 -2.0737 0.5852 C.2 1 LIG1 0.3980 12 C -1.1549 0.4232 5.4472 C.3 1 LIG1 0.0554 13 C -2.5231 0.8363 5.0053 C.ar 1 LIG1 -0.0015 14 C 4.9334 0.7370 1.5651 C.3 1 LIG1 0.0221 15 O 0.0977 -0.2287 0.1140 O.2 1 LIG1 -0.2701 16 S -3.5008 -0.1997 3.9946 S.2 1 LIG1 -0.1011 17 O 0.6062 2.4152 1.8480 O.3 1 LIG1 -0.3492 18 C 5.7178 -1.0826 -0.0150 C.3 1 LIG1 0.1182 19 O 1.9276 -2.7620 0.2361 O.3 1 LIG1 -0.4763 20 O 6.6421 -1.5266 0.9667 O.3 1 LIG1 -0.4460 21 C -4.7894 0.9722 3.9677 C.ar 1 LIG1 -0.0241 22 O 8.1675 -2.2381 -0.5784 O.2 1 LIG1 -0.2267 23 O 3.2634 -2.1588 -1.4948 O.2 1 LIG1 -0.2437 24 O 0.6872 1.8718 4.9506 O.2 1 LIG1 -0.2754 25 C -3.1782 2.0074 5.2919 C.ar 1 LIG1 -0.0511 26 C -4.4721 2.0861 4.6987 C.ar 1 LIG1 -0.0545 27 N 8.5194 -2.4186 1.7102 N.am 1 LIG1 -0.2950 28 H 2.4948 0.0968 3.3005 H 1 LIG1 0.0672 29 C -0.7165 2.7659 1.4568 C.3 1 LIG1 0.0396 30 H -0.7298 -0.1585 3.0104 H 1 LIG1 0.1520 31 H -1.0671 -0.6639 5.4514 H 1 LIG1 0.0412 32 H -0.9777 0.7542 6.4713 H 1 LIG1 0.0412 33 H 5.7133 1.3268 1.0827 H 1 LIG1 0.0424 34 H 5.3748 0.3031 2.4627 H 1 LIG1 0.0424 35 H 5.4482 -1.9334 -0.6359 H 1 LIG1 0.0747 36 H 6.2041 -0.3560 -0.6674 H 1 LIG1 0.0747 37 H 1.6654 -3.4720 -0.3292 H 1 LIG1 0.2954 38 H -5.6968 0.7688 3.4184 H 1 LIG1 0.0693 39 H -2.7744 2.8049 5.8983 H 1 LIG1 0.0626 40 H -5.1149 2.9445 4.8268 H 1 LIG1 0.0623 41 H 9.4254 -2.8461 1.5873 H 1 LIG1 0.1482 42 H 8.1109 -2.2317 2.6139 H 1 LIG1 0.1482 43 H -0.7430 3.8227 1.1923 H 1 LIG1 0.0524 44 H -1.0482 2.2004 0.5862 H 1 LIG1 0.0524 45 H -1.4320 2.6129 2.2653 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 17 1 5 2 4 1 6 2 5 1 7 2 3 am 8 3 15 2 9 4 6 1 10 4 28 1 11 5 9 1 12 5 8 2 13 6 14 1 14 7 10 am 15 7 30 1 16 8 14 1 17 8 18 1 18 9 19 1 19 9 23 2 20 10 12 1 21 10 24 2 22 11 20 1 23 11 22 2 24 11 27 am 25 12 13 1 26 12 31 1 27 12 32 1 28 13 16 ar 29 13 25 ar 30 14 33 1 31 14 34 1 32 16 21 ar 33 17 29 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 37 1 38 21 26 ar 39 21 38 1 40 25 26 ar 41 25 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFOXITIN 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3681 -0.2173 2.5286 C.3 1 LIG1 0.2424 2 N 2.0617 -0.3157 1.3028 N.am 1 LIG1 -0.2439 3 C 0.8614 0.3617 1.1927 C.2 1 LIG1 0.2746 4 C 1.7961 -0.7786 2.6683 C.3 1 LIG1 0.1322 5 C 3.2466 -0.3430 0.5602 C.2 1 LIG1 0.1254 6 S 3.0869 0.0111 3.6913 S.3 1 LIG1 -0.1284 7 N 0.0437 0.8257 3.4961 N.am 1 LIG1 -0.2777 8 C 4.4406 -0.4067 1.2138 C.2 1 LIG1 0.0057 9 C 3.1461 -0.3208 -0.9007 C.2 1 LIG1 0.3515 10 C -0.2615 0.6206 4.7868 C.2 1 LIG1 0.2203 11 C 7.7584 -1.8862 0.5514 C.2 1 LIG1 0.3980 12 C -0.5833 1.8617 5.6210 C.3 1 LIG1 0.0554 13 C -1.7577 2.6056 5.0672 C.ar 1 LIG1 -0.0015 14 C 4.5566 -0.4866 2.7416 C.3 1 LIG1 0.0221 15 O 0.4279 1.1168 0.3490 O.2 1 LIG1 -0.2701 16 S -1.5430 4.0149 4.0579 S.2 1 LIG1 -0.1011 17 O -0.6947 -1.1758 2.3886 O.3 1 LIG1 -0.3492 18 C 5.8068 -0.5125 0.5362 C.3 1 LIG1 0.1182 19 O 2.0958 -1.0630 -1.3594 O.3 1 LIG1 -0.4763 20 O 6.5051 -1.6690 0.9726 O.3 1 LIG1 -0.4460 21 C -3.2660 4.2055 3.8853 C.ar 1 LIG1 -0.0241 22 O 8.3931 -1.1550 -0.2071 O.2 1 LIG1 -0.2267 23 O 3.8741 0.3088 -1.6652 O.2 1 LIG1 -0.2437 24 O -0.2737 -0.4930 5.3102 O.2 1 LIG1 -0.2754 25 C -3.0888 2.3248 5.2466 C.ar 1 LIG1 -0.0511 26 C -3.9507 3.2375 4.5708 C.ar 1 LIG1 -0.0545 27 N 8.2136 -3.0601 1.1090 N.am 1 LIG1 -0.2950 28 H 1.8323 -1.8626 2.7782 H 1 LIG1 0.0672 29 C -0.6363 -2.1498 1.3484 C.3 1 LIG1 0.0396 30 H 0.0303 1.7748 3.1518 H 1 LIG1 0.1520 31 H -0.7848 1.5647 6.6509 H 1 LIG1 0.0412 32 H 0.2958 2.5063 5.6503 H 1 LIG1 0.0412 33 H 5.3897 0.1332 3.0744 H 1 LIG1 0.0424 34 H 4.7983 -1.5142 3.0138 H 1 LIG1 0.0424 35 H 5.7446 -0.5472 -0.5484 H 1 LIG1 0.0747 36 H 6.3837 0.3769 0.7937 H 1 LIG1 0.0747 37 H 2.0130 -1.0173 -2.2993 H 1 LIG1 0.2954 38 H -3.6659 5.0154 3.2931 H 1 LIG1 0.0693 39 H -3.4697 1.5009 5.8322 H 1 LIG1 0.0626 40 H -5.0268 3.1529 4.6106 H 1 LIG1 0.0623 41 H 9.1501 -3.3630 0.8854 H 1 LIG1 0.1482 42 H 7.5940 -3.5732 1.7184 H 1 LIG1 0.1482 43 H -1.4795 -2.8318 1.4561 H 1 LIG1 0.0524 44 H -0.7142 -1.6977 0.3593 H 1 LIG1 0.0524 45 H 0.2733 -2.7479 1.3915 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 17 1 5 2 4 1 6 2 5 1 7 2 3 am 8 3 15 2 9 4 6 1 10 4 28 1 11 5 9 1 12 5 8 2 13 6 14 1 14 7 10 am 15 7 30 1 16 8 14 1 17 8 18 1 18 9 19 1 19 9 23 2 20 10 12 1 21 10 24 2 22 11 20 1 23 11 22 2 24 11 27 am 25 12 13 1 26 12 31 1 27 12 32 1 28 13 16 ar 29 13 25 ar 30 14 33 1 31 14 34 1 32 16 21 ar 33 17 29 1 34 18 20 1 35 18 35 1 36 18 36 1 37 19 37 1 38 21 26 ar 39 21 38 1 40 25 26 ar 41 25 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFOTAXIME 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9437 1.3000 -0.3221 N.am 1 LIG1 -0.2489 2 C -0.7535 -0.0679 -0.3079 C.2 1 LIG1 0.2440 3 CA 0.7301 0.0906 -0.6465 C.3 1 LIG1 0.1286 4 C 0.3999 1.5795 -0.8287 C.3 1 LIG1 0.1042 5 CA -2.0594 2.1390 -0.2211 C.2 1 LIG1 0.1252 6 C 3.5274 -0.7620 -4.6406 C.ar 1 LIG1 0.1067 7 C 2.4353 -1.2818 -3.7775 C.2 1 LIG1 0.1897 8 N 4.4412 -1.5622 -5.3394 N.ar 1 LIG1 -0.2233 9 N 1.0979 -0.5823 -1.8857 N.am 1 LIG1 -0.2963 10 C 2.3210 -0.5553 -2.4353 C.2 1 LIG1 0.2684 11 S 0.1537 2.3567 -2.4627 S.3 1 LIG1 -0.1310 12 C -2.1319 3.2501 -1.0071 C.2 1 LIG1 0.0056 13 C 5.2987 -0.8433 -6.0633 C.ar 1 LIG1 0.1562 14 C -3.1043 1.7868 0.7429 C.2 1 LIG1 0.3515 15 C 3.6987 0.5833 -4.8900 C.ar 1 LIG1 0.0067 16 S 5.0356 0.8895 -5.9653 S.2 1 LIG1 -0.0604 17 C -1.0243 3.6583 -1.9874 C.3 1 LIG1 0.0220 18 N 1.7458 -2.2671 -4.2162 N.2 1 LIG1 -0.0779 19 O -1.5146 -0.9919 -0.1168 O.2 1 LIG1 -0.2731 20 C -3.2531 4.2883 -0.9551 C.3 1 LIG1 0.1166 21 C -3.5657 6.6423 -0.7158 C.2 1 LIG1 0.3043 22 O 3.2739 0.0373 -1.9262 O.2 1 LIG1 -0.2683 23 O -2.5913 1.2839 1.9039 O.3 1 LIG1 -0.4763 24 OXT -4.3163 1.8787 0.5593 O.2 1 LIG1 -0.2437 25 O -2.7363 5.5881 -0.7144 O.3 1 LIG1 -0.4603 26 O -4.7806 6.6076 -0.9113 O.2 1 LIG1 -0.2512 27 N 6.3113 -1.3816 -6.8372 N.pl3 1 LIG1 -0.3375 28 O 0.7934 -2.7863 -3.3271 O.2 1 LIG1 -0.3964 29 C -2.8401 7.9526 -0.4418 C.3 1 LIG1 0.0332 30 C 0.1316 -3.8558 -3.9767 C.3 1 LIG1 0.1072 31 HA 1.4089 -0.0976 0.1869 H 1 LIG1 0.0622 32 H 0.9823 2.2258 -0.1703 H 1 LIG1 0.0644 33 H 0.3801 -1.1129 -2.3611 H 1 LIG1 0.1499 34 H 3.1248 1.4131 -4.5034 H 1 LIG1 0.0716 35 H -0.4580 4.4773 -1.5434 H 1 LIG1 0.0424 36 H -1.4748 4.0445 -2.9022 H 1 LIG1 0.0424 37 H -3.7712 4.2776 -1.9151 H 1 LIG1 0.0746 38 H -3.9960 4.0762 -0.1903 H 1 LIG1 0.0746 39 H -3.2690 1.0241 2.5085 H 1 LIG1 0.2954 40 H 6.9411 -0.7956 -7.3656 H 1 LIG1 0.1442 41 H 6.4581 -2.3793 -6.8872 H 1 LIG1 0.1442 42 H -3.5400 8.7883 -0.4579 H 1 LIG1 0.0342 43 H -2.3604 7.9221 0.5365 H 1 LIG1 0.0342 44 H -2.0755 8.1273 -1.1988 H 1 LIG1 0.0342 45 H -0.6170 -4.2807 -3.3081 H 1 LIG1 0.0687 46 H -0.3795 -3.5168 -4.8793 H 1 LIG1 0.0687 47 H 0.8300 -4.6501 -4.2455 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 9 1 8 3 31 1 9 4 11 1 10 4 32 1 11 5 12 2 12 5 14 1 13 6 7 1 14 6 8 ar 15 6 15 ar 16 7 10 1 17 7 18 2 18 8 13 ar 19 9 10 am 20 9 33 1 21 10 22 2 22 11 17 1 23 12 17 1 24 12 20 1 25 13 27 1 26 13 16 ar 27 14 23 1 28 14 24 2 29 15 16 ar 30 15 34 1 31 17 35 1 32 17 36 1 33 18 28 1 34 20 25 1 35 20 37 1 36 20 38 1 37 21 25 1 38 21 26 2 39 21 29 1 40 23 39 1 41 27 40 1 42 27 41 1 43 28 30 1 44 29 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFOTAXIME 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.5988 1.1407 -1.3520 N.am 1 LIG1 -0.2489 2 C -1.5315 -0.2279 -1.5249 C.2 1 LIG1 0.2440 3 CA -0.7340 -0.0726 -2.8219 C.3 1 LIG1 0.1286 4 C -0.8040 1.4326 -2.5441 C.3 1 LIG1 0.1042 5 CA -2.2683 2.0120 -0.4848 C.2 1 LIG1 0.1252 6 C 3.7693 -1.3910 -4.4779 C.ar 1 LIG1 0.1067 7 C 2.9205 -1.1006 -3.2931 C.2 1 LIG1 0.1897 8 N 5.1345 -1.0889 -4.5723 N.ar 1 LIG1 -0.2233 9 N 0.6187 -0.6035 -2.7170 N.am 1 LIG1 -0.2963 10 C 1.5745 -0.4589 -3.6467 C.2 1 LIG1 0.2684 11 S -1.8361 2.5206 -3.5718 S.3 1 LIG1 -0.1310 12 C -2.6137 3.2542 -0.9255 C.2 1 LIG1 0.0056 13 C 5.6651 -1.4822 -5.7298 C.ar 1 LIG1 0.1562 14 C -2.5599 1.5573 0.8755 C.2 1 LIG1 0.3515 15 C 3.2948 -2.0589 -5.5869 C.ar 1 LIG1 0.0067 16 S 4.5275 -2.2856 -6.7980 S.2 1 LIG1 -0.0604 17 C -2.2673 3.7749 -2.3264 C.3 1 LIG1 0.0220 18 N 3.4018 -1.3757 -2.1386 N.2 1 LIG1 -0.0779 19 O -1.9782 -1.1527 -0.8808 O.2 1 LIG1 -0.2731 20 C -3.2877 4.3288 -0.0728 C.3 1 LIG1 0.1166 21 C -2.9559 6.5845 0.6322 C.2 1 LIG1 0.3043 22 O 1.3887 0.1312 -4.7122 O.2 1 LIG1 -0.2683 23 O -1.5082 0.8916 1.4360 O.3 1 LIG1 -0.4763 24 OXT -3.6245 1.7067 1.4716 O.2 1 LIG1 -0.2437 25 O -2.4919 5.5022 -0.0101 O.3 1 LIG1 -0.4603 26 O -4.0443 6.6787 1.1995 O.2 1 LIG1 -0.2512 27 N 6.9888 -1.2956 -6.0862 N.pl3 1 LIG1 -0.3375 28 O 2.6165 -0.9944 -1.0407 O.2 1 LIG1 -0.3964 29 C -1.9724 7.7464 0.5978 C.3 1 LIG1 0.0332 30 C 3.3059 -1.3703 0.1372 C.3 1 LIG1 0.1072 31 HA -1.2668 -0.3696 -3.7264 H 1 LIG1 0.0622 32 H 0.1575 1.8965 -2.3148 H 1 LIG1 0.0644 33 H 0.8671 -1.0837 -1.8620 H 1 LIG1 0.1499 34 H 2.2954 -2.4260 -5.7695 H 1 LIG1 0.0716 35 H -1.4259 4.4624 -2.2374 H 1 LIG1 0.0424 36 H -3.1066 4.3514 -2.7164 H 1 LIG1 0.0424 37 H -4.2506 4.5686 -0.5260 H 1 LIG1 0.0746 38 H -3.4903 4.0019 0.9442 H 1 LIG1 0.0746 39 H -1.7114 0.5697 2.3005 H 1 LIG1 0.2954 40 H 7.3445 -1.6055 -6.9789 H 1 LIG1 0.1442 41 H 7.6369 -0.8294 -5.4681 H 1 LIG1 0.1442 42 H -2.3824 8.6105 1.1210 H 1 LIG1 0.0342 43 H -1.0357 7.4636 1.0782 H 1 LIG1 0.0342 44 H -1.7619 8.0337 -0.4324 H 1 LIG1 0.0342 45 H 2.7180 -1.0856 1.0097 H 1 LIG1 0.0687 46 H 3.4642 -2.4492 0.1775 H 1 LIG1 0.0687 47 H 4.2733 -0.8702 0.2075 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 9 1 8 3 31 1 9 4 11 1 10 4 32 1 11 5 12 2 12 5 14 1 13 6 7 1 14 6 8 ar 15 6 15 ar 16 7 10 1 17 7 18 2 18 8 13 ar 19 9 10 am 20 9 33 1 21 10 22 2 22 11 17 1 23 12 17 1 24 12 20 1 25 13 27 1 26 13 16 ar 27 14 23 1 28 14 24 2 29 15 16 ar 30 15 34 1 31 17 35 1 32 17 36 1 33 18 28 1 34 20 25 1 35 20 37 1 36 20 38 1 37 21 25 1 38 21 26 2 39 21 29 1 40 23 39 1 41 27 40 1 42 27 41 1 43 28 30 1 44 29 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFOTAXIME 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7619 1.3765 -0.2741 N.am 1 LIG1 -0.2489 2 C -0.3772 0.0826 0.0184 C.2 1 LIG1 0.2440 3 CA 1.0145 0.3120 -0.5751 C.3 1 LIG1 0.1286 4 C 0.5057 1.7155 -0.9195 C.3 1 LIG1 0.1042 5 CA -1.8638 2.1882 0.0207 C.2 1 LIG1 0.1252 6 C 3.3593 -0.9741 -4.7822 C.ar 1 LIG1 0.1067 7 C 2.3787 -1.3646 -3.7371 C.2 1 LIG1 0.1897 8 N 4.3108 -1.8352 -5.3445 N.ar 1 LIG1 -0.2233 9 N 1.2662 -0.5041 -1.7557 N.am 1 LIG1 -0.2963 10 C 2.3475 -0.4025 -2.5420 C.2 1 LIG1 0.2684 11 S 1.1358 3.1750 -0.0377 S.3 1 LIG1 -0.1310 12 C -1.6908 3.5363 0.1167 C.2 1 LIG1 0.0056 13 C 5.0461 -1.2386 -6.2824 C.ar 1 LIG1 0.1562 14 C -3.1706 1.5547 0.2020 C.2 1 LIG1 0.3515 15 C 3.3744 0.2815 -5.3509 C.ar 1 LIG1 0.0067 16 S 4.6091 0.4369 -6.5712 S.2 1 LIG1 -0.0604 17 C -0.3440 4.2298 -0.1255 C.3 1 LIG1 0.0220 18 N 1.7141 -2.4423 -3.9314 N.2 1 LIG1 -0.0779 19 O -0.9521 -0.8336 0.5661 O.2 1 LIG1 -0.2731 20 C -2.8102 4.5461 0.3687 C.3 1 LIG1 0.1166 21 C -3.7679 6.5022 -0.6068 C.2 1 LIG1 0.3043 22 O 3.2461 0.4147 -2.3348 O.2 1 LIG1 -0.2683 23 O -3.4114 0.5874 -0.7306 O.3 1 LIG1 -0.4763 24 OXT -3.9763 1.8095 1.0948 O.2 1 LIG1 -0.2437 25 O -2.8925 5.4892 -0.6886 O.3 1 LIG1 -0.4603 26 O -4.5437 6.7154 0.3248 O.2 1 LIG1 -0.2512 27 N 6.0642 -1.8556 -6.9872 N.pl3 1 LIG1 -0.3375 28 O 0.8512 -2.8316 -2.8969 O.2 1 LIG1 -0.3964 29 C -3.7178 7.4130 -1.8260 C.3 1 LIG1 0.0332 30 C 0.2184 -4.0353 -3.2901 C.3 1 LIG1 0.1072 31 HA 1.8273 0.3150 0.1527 H 1 LIG1 0.0622 32 H 0.4035 1.9103 -1.9889 H 1 LIG1 0.0644 33 H 0.5893 -1.2212 -1.9831 H 1 LIG1 0.1499 34 H 2.7407 1.1261 -5.1229 H 1 LIG1 0.0716 35 H -0.2167 5.0364 0.5970 H 1 LIG1 0.0424 36 H -0.3693 4.6911 -1.1130 H 1 LIG1 0.0424 37 H -3.7862 4.0812 0.4849 H 1 LIG1 0.0746 38 H -2.5946 5.0674 1.3024 H 1 LIG1 0.0746 39 H -4.2403 0.1568 -0.5901 H 1 LIG1 0.2954 40 H 6.6011 -1.3593 -7.6834 H 1 LIG1 0.1442 41 H 6.3143 -2.8179 -6.8115 H 1 LIG1 0.1442 42 H -4.4330 8.2294 -1.7235 H 1 LIG1 0.0342 43 H -2.7209 7.8389 -1.9396 H 1 LIG1 0.0342 44 H -3.9609 6.8515 -2.7281 H 1 LIG1 0.0342 45 H -0.4608 -4.3636 -2.5034 H 1 LIG1 0.0687 46 H -0.3664 -3.8973 -4.2011 H 1 LIG1 0.0687 47 H 0.9468 -4.8305 -3.4571 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 9 1 8 3 31 1 9 4 11 1 10 4 32 1 11 5 12 2 12 5 14 1 13 6 7 1 14 6 8 ar 15 6 15 ar 16 7 10 1 17 7 18 2 18 8 13 ar 19 9 10 am 20 9 33 1 21 10 22 2 22 11 17 1 23 12 17 1 24 12 20 1 25 13 27 1 26 13 16 ar 27 14 23 1 28 14 24 2 29 15 16 ar 30 15 34 1 31 17 35 1 32 17 36 1 33 18 28 1 34 20 25 1 35 20 37 1 36 20 38 1 37 21 25 1 38 21 26 2 39 21 29 1 40 23 39 1 41 27 40 1 42 27 41 1 43 28 30 1 44 29 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFOTAXIME 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.3534 1.1392 -0.7189 N.am 1 LIG1 -0.2489 2 C -0.8149 -0.0821 -0.3639 C.2 1 LIG1 0.2440 3 CA -0.4903 -0.4125 -1.8220 C.3 1 LIG1 0.1286 4 C -0.9299 1.0296 -2.1149 C.3 1 LIG1 0.1042 5 CA -1.8361 2.2449 -0.0096 C.2 1 LIG1 0.1252 6 C 3.6536 -0.7153 -4.5134 C.ar 1 LIG1 0.1067 7 C 3.0120 -1.0398 -3.2132 C.2 1 LIG1 0.1897 8 N 4.6576 -1.4814 -5.1207 N.ar 1 LIG1 -0.2233 9 N 0.9313 -0.6460 -2.0414 N.am 1 LIG1 -0.2963 10 C 1.4879 -0.9023 -3.2345 C.2 1 LIG1 0.2684 11 S 0.2476 2.4005 -2.3769 S.3 1 LIG1 -0.1310 12 C -1.5593 3.5004 -0.4620 C.2 1 LIG1 0.0056 13 C 5.0807 -0.9501 -6.2674 C.ar 1 LIG1 0.1562 14 C -2.6345 1.9997 1.1935 C.2 1 LIG1 0.3515 15 C 3.3589 0.4317 -5.2198 C.ar 1 LIG1 0.0067 16 S 4.2920 0.5612 -6.6860 S.2 1 LIG1 -0.0604 17 C -0.7647 3.7736 -1.7459 C.3 1 LIG1 0.0220 18 N 3.7691 -1.4157 -2.2518 N.2 1 LIG1 -0.0779 19 O -0.6636 -0.6215 0.7113 O.2 1 LIG1 -0.2731 20 C -2.0762 4.7931 0.1699 C.3 1 LIG1 0.1166 21 C -3.2442 6.7878 -0.4246 C.2 1 LIG1 0.3043 22 O 0.8358 -0.9846 -4.2767 O.2 1 LIG1 -0.2683 23 O -3.4733 0.9318 1.0511 O.3 1 LIG1 -0.4763 24 OXT -2.5655 2.6301 2.2465 O.2 1 LIG1 -0.2437 25 O -2.7852 5.5776 -0.7769 O.3 1 LIG1 -0.4603 26 O -3.1137 7.3189 0.6782 O.2 1 LIG1 -0.2512 27 N 6.0549 -1.5091 -7.0752 N.pl3 1 LIG1 -0.3375 28 O 3.1108 -1.8056 -1.0763 O.2 1 LIG1 -0.3964 29 C -3.9771 7.4849 -1.5628 C.3 1 LIG1 0.0332 30 C 4.0961 -2.1820 -0.1321 C.3 1 LIG1 0.1072 31 HA -1.1446 -1.1591 -2.2751 H 1 LIG1 0.0622 32 H -1.7592 1.0839 -2.8217 H 1 LIG1 0.0644 33 H 1.5402 -0.6191 -1.2343 H 1 LIG1 0.1499 34 H 2.6468 1.2054 -4.9711 H 1 LIG1 0.0716 35 H -0.1022 4.6250 -1.5874 H 1 LIG1 0.0424 36 H -1.4666 4.0602 -2.5293 H 1 LIG1 0.0424 37 H -2.7316 4.6203 1.0198 H 1 LIG1 0.0746 38 H -1.2187 5.3584 0.5377 H 1 LIG1 0.0746 39 H -3.9598 0.7545 1.8412 H 1 LIG1 0.2954 40 H 6.3394 -1.0721 -7.9397 H 1 LIG1 0.1442 41 H 6.5026 -2.3801 -6.8294 H 1 LIG1 0.1442 42 H -4.3289 8.4671 -1.2466 H 1 LIG1 0.0342 43 H -3.3132 7.6140 -2.4176 H 1 LIG1 0.0342 44 H -4.8375 6.8940 -1.8769 H 1 LIG1 0.0342 45 H 3.6131 -2.4908 0.7949 H 1 LIG1 0.0687 46 H 4.6930 -3.0207 -0.4943 H 1 LIG1 0.0687 47 H 4.7630 -1.3497 0.0990 H 1 LIG1 0.0687 @BOND 1 1 2 am 2 1 4 1 3 1 5 1 4 2 19 2 5 2 3 1 6 3 4 1 7 3 9 1 8 3 31 1 9 4 11 1 10 4 32 1 11 5 12 2 12 5 14 1 13 6 7 1 14 6 8 ar 15 6 15 ar 16 7 10 1 17 7 18 2 18 8 13 ar 19 9 10 am 20 9 33 1 21 10 22 2 22 11 17 1 23 12 17 1 24 12 20 1 25 13 27 1 26 13 16 ar 27 14 23 1 28 14 24 2 29 15 16 ar 30 15 34 1 31 17 35 1 32 17 36 1 33 18 28 1 34 20 25 1 35 20 37 1 36 20 38 1 37 21 25 1 38 21 26 2 39 21 29 1 40 23 39 1 41 27 40 1 42 27 41 1 43 28 30 1 44 29 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFORANIDE 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1595 0.8546 1.4432 S.3 1 LIG1 -0.1311 2 S 4.9332 0.2844 -0.1754 S.3 1 LIG1 -0.0801 3 O 0.4221 -2.6757 4.1119 O.2 1 LIG1 -0.2731 4 O 3.0345 -3.4615 2.3060 O.3 1 LIG1 -0.4763 5 O -3.3328 -2.5252 3.6113 O.2 1 LIG1 -0.2754 6 OXT 4.3383 -1.9958 3.4398 O.2 1 LIG1 -0.2437 7 O 5.1741 2.8396 -2.5500 O.3 1 LIG1 -0.4793 8 O 6.0559 4.9407 -2.2373 O.2 1 LIG1 -0.2489 9 N 1.0925 -1.4914 2.1719 N.am 1 LIG1 -0.2490 10 N -1.9478 -0.9039 2.8601 N.am 1 LIG1 -0.3015 11 N 6.6421 2.4286 -0.0340 N.ar 1 LIG1 -0.2093 12 N 7.6251 0.4987 0.3144 N.ar 1 LIG1 -0.1015 13 N -7.2956 -0.3368 3.0856 N.3 1 LIG1 -0.3261 14 N 7.9531 2.6875 0.1979 N.ar 1 LIG1 -0.0427 15 N 8.5305 1.5391 0.4031 N.ar 1 LIG1 -0.0222 16 C 0.0142 -0.9610 1.3387 C.3 1 LIG1 0.1042 17 CA -0.9810 -1.7616 2.1865 C.3 1 LIG1 0.1283 18 C 0.2318 -2.1106 3.0563 C.2 1 LIG1 0.2440 19 CA 2.4581 -1.1880 2.1779 C.2 1 LIG1 0.1228 20 C 2.8780 0.0064 1.6706 C.2 1 LIG1 -0.0211 21 C 1.9232 1.0260 1.0322 C.3 1 LIG1 0.0196 22 C 4.3363 0.4450 1.5300 C.3 1 LIG1 0.0253 23 C -3.0365 -1.3354 3.5126 C.2 1 LIG1 0.2180 24 C 3.3794 -2.2003 2.6990 C.2 1 LIG1 0.3514 25 C -3.9224 -0.2699 4.1680 C.3 1 LIG1 0.0494 26 C -4.2233 0.8846 3.2157 C.ar 1 LIG1 -0.0342 27 C -5.2801 0.8250 2.2685 C.ar 1 LIG1 -0.0302 28 C -3.4192 2.0445 3.2845 C.ar 1 LIG1 -0.0578 29 C 6.4752 1.1011 0.0443 C.ar 1 LIG1 0.2101 30 C -6.1907 -0.3860 2.1494 C.3 1 LIG1 0.0188 31 C -5.5101 1.9234 1.4125 C.ar 1 LIG1 -0.0571 32 C -3.6530 3.1318 2.4227 C.ar 1 LIG1 -0.0615 33 C -4.6998 3.0714 1.4860 C.ar 1 LIG1 -0.0614 34 C 5.7064 3.5072 -0.3083 C.3 1 LIG1 0.1426 35 C 5.6771 3.8587 -1.7959 C.2 1 LIG1 0.3265 36 H 0.0634 -1.3020 0.3034 H 1 LIG1 0.0644 37 HA -1.4176 -2.5993 1.6401 H 1 LIG1 0.0622 38 H 2.0236 0.9569 -0.0511 H 1 LIG1 0.0423 39 H 2.2228 2.0363 1.3115 H 1 LIG1 0.0423 40 H -1.7778 0.0912 2.8211 H 1 LIG1 0.1495 41 H 4.4145 1.4886 1.8357 H 1 LIG1 0.0427 42 H 5.0266 -0.0883 2.1764 H 1 LIG1 0.0427 43 H -4.8486 -0.7211 4.5240 H 1 LIG1 0.0407 44 H -3.4119 0.1070 5.0550 H 1 LIG1 0.0407 45 H 3.6076 -4.1167 2.6728 H 1 LIG1 0.2954 46 H -2.6115 2.1027 3.9996 H 1 LIG1 0.0620 47 H -6.5942 -0.4422 1.1379 H 1 LIG1 0.0471 48 H -5.6272 -1.3057 2.3023 H 1 LIG1 0.0471 49 H -6.3151 1.8881 0.6928 H 1 LIG1 0.0621 50 H -3.0299 4.0120 2.4816 H 1 LIG1 0.0618 51 H -4.8830 3.9058 0.8251 H 1 LIG1 0.0618 52 H 4.7086 3.2170 0.0212 H 1 LIG1 0.0626 53 H 5.9927 4.3840 0.2742 H 1 LIG1 0.0626 54 H -7.2819 -1.1565 3.6755 H 1 LIG1 0.1185 55 H -7.1858 0.4626 3.6933 H 1 LIG1 0.1185 56 H 5.1503 3.0539 -3.4700 H 1 LIG1 0.2951 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 24 1 7 4 45 1 8 5 23 2 9 6 24 2 10 7 35 1 11 7 56 1 12 8 35 2 13 9 16 1 14 9 18 am 15 9 19 1 16 10 23 am 17 10 40 1 18 10 17 1 19 11 14 ar 20 11 29 ar 21 11 34 1 22 12 15 ar 23 12 29 ar 24 13 30 1 25 13 54 1 26 13 55 1 27 14 15 ar 28 16 17 1 29 16 36 1 30 17 18 1 31 17 37 1 32 19 20 2 33 19 24 1 34 20 21 1 35 20 22 1 36 21 38 1 37 21 39 1 38 22 41 1 39 22 42 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 ar 45 26 28 ar 46 27 30 1 47 27 31 ar 48 28 32 ar 49 28 46 1 50 30 47 1 51 30 48 1 52 31 33 ar 53 31 49 1 54 32 33 ar 55 32 50 1 56 33 51 1 57 34 35 1 58 34 52 1 59 34 53 1 @MOLECULE CEFORANIDE 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4449 -2.1598 0.4506 S.3 1 LIG1 -0.1311 2 S 4.4349 0.9113 -0.3141 S.3 1 LIG1 -0.0801 3 O 0.6503 -1.3694 4.9341 O.2 1 LIG1 -0.2731 4 O 2.6156 0.9709 4.0795 O.3 1 LIG1 -0.4763 5 O -3.0314 -1.7195 4.8067 O.2 1 LIG1 -0.2754 6 OXT 4.3728 -0.4302 3.7797 O.2 1 LIG1 -0.2437 7 O 5.7055 4.0350 0.6138 O.3 1 LIG1 -0.4793 8 O 7.1950 5.3265 -0.5705 O.2 1 LIG1 -0.2489 9 N 1.0805 -0.8852 2.6536 N.am 1 LIG1 -0.2490 10 N -1.9792 -0.4878 3.2289 N.am 1 LIG1 -0.3015 11 N 6.7912 2.0054 -1.1964 N.ar 1 LIG1 -0.2093 12 N 7.0307 -0.0416 -0.4534 N.ar 1 LIG1 -0.1015 13 N -7.3337 -0.6603 4.1957 N.3 1 LIG1 -0.3261 14 N 8.1020 1.6846 -1.3330 N.ar 1 LIG1 -0.0427 15 N 8.2374 0.4693 -0.8896 N.ar 1 LIG1 -0.0222 16 C -0.0592 -0.9857 1.7431 C.3 1 LIG1 0.1042 17 CA -0.9188 -1.4417 2.9244 C.3 1 LIG1 0.1283 18 C 0.3470 -1.2444 3.7669 C.2 1 LIG1 0.2440 19 CA 2.4310 -0.6389 2.3808 C.2 1 LIG1 0.1228 20 C 2.9193 -0.9088 1.1366 C.2 1 LIG1 -0.0211 21 C 2.0392 -1.4166 -0.0143 C.3 1 LIG1 0.0196 22 C 4.3449 -0.6159 0.6665 C.3 1 LIG1 0.0253 23 C -2.9467 -0.6923 4.1350 C.2 1 LIG1 0.2180 24 C 3.2528 -0.0540 3.4414 C.2 1 LIG1 0.3514 25 C -3.9680 0.4331 4.3294 C.3 1 LIG1 0.0494 26 C -4.6283 0.8317 3.0126 C.ar 1 LIG1 -0.0342 27 C -5.7434 0.1280 2.4840 C.ar 1 LIG1 -0.0302 28 C -4.1114 1.9408 2.3062 C.ar 1 LIG1 -0.0578 29 C 6.1670 0.9455 -0.6627 C.ar 1 LIG1 0.2101 30 C -6.3616 -1.0622 3.1991 C.3 1 LIG1 0.0188 31 C -6.3152 0.5459 1.2631 C.ar 1 LIG1 -0.0571 32 C -4.6859 2.3469 1.0877 C.ar 1 LIG1 -0.0615 33 C -5.7889 1.6487 0.5654 C.ar 1 LIG1 -0.0614 34 C 6.3017 3.3146 -1.5967 C.3 1 LIG1 0.1426 35 C 6.4667 4.3418 -0.4758 C.2 1 LIG1 0.3265 36 H -0.3521 -0.0250 1.3149 H 1 LIG1 0.0644 37 HA -1.2533 -2.4757 2.8264 H 1 LIG1 0.0622 38 H 2.5848 -2.1611 -0.5944 H 1 LIG1 0.0423 39 H 1.8384 -0.5808 -0.6847 H 1 LIG1 0.0423 40 H -1.9817 0.3823 2.7168 H 1 LIG1 0.1495 41 H 5.0618 -0.5426 1.4791 H 1 LIG1 0.0427 42 H 4.6891 -1.4508 0.0554 H 1 LIG1 0.0427 43 H -4.7218 0.1328 5.0573 H 1 LIG1 0.0407 44 H -3.4589 1.2944 4.7637 H 1 LIG1 0.0407 45 H 3.1306 1.3213 4.7896 H 1 LIG1 0.2954 46 H -3.2656 2.4869 2.6980 H 1 LIG1 0.0620 47 H -6.8552 -1.7092 2.4732 H 1 LIG1 0.0471 48 H -5.5901 -1.6698 3.6704 H 1 LIG1 0.0471 49 H -7.1666 0.0194 0.8570 H 1 LIG1 0.0621 50 H -4.2816 3.1952 0.5551 H 1 LIG1 0.0618 51 H -6.2335 1.9600 -0.3684 H 1 LIG1 0.0618 52 H 6.8473 3.6428 -2.4826 H 1 LIG1 0.0626 53 H 5.2513 3.2403 -1.8790 H 1 LIG1 0.0626 54 H -7.0662 -1.0211 5.1003 H 1 LIG1 0.1185 55 H -7.3396 0.3469 4.2726 H 1 LIG1 0.1185 56 H 5.8015 4.6706 1.3065 H 1 LIG1 0.2951 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 24 1 7 4 45 1 8 5 23 2 9 6 24 2 10 7 35 1 11 7 56 1 12 8 35 2 13 9 16 1 14 9 18 am 15 9 19 1 16 10 23 am 17 10 40 1 18 10 17 1 19 11 14 ar 20 11 29 ar 21 11 34 1 22 12 15 ar 23 12 29 ar 24 13 30 1 25 13 54 1 26 13 55 1 27 14 15 ar 28 16 17 1 29 16 36 1 30 17 18 1 31 17 37 1 32 19 20 2 33 19 24 1 34 20 21 1 35 20 22 1 36 21 38 1 37 21 39 1 38 22 41 1 39 22 42 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 ar 45 26 28 ar 46 27 30 1 47 27 31 ar 48 28 32 ar 49 28 46 1 50 30 47 1 51 30 48 1 52 31 33 ar 53 31 49 1 54 32 33 ar 55 32 50 1 56 33 51 1 57 34 35 1 58 34 52 1 59 34 53 1 @MOLECULE CEFORANIDE 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1465 2.8425 -0.8091 S.3 1 LIG1 -0.1311 2 S 4.5723 1.0579 -0.0894 S.3 1 LIG1 -0.0801 3 O -1.3070 1.6125 3.3938 O.2 1 LIG1 -0.2731 4 O 1.3899 -0.0656 3.2832 O.3 1 LIG1 -0.4763 5 O -1.3093 -1.4394 1.1561 O.2 1 LIG1 -0.2754 6 OXT 2.7173 1.7255 3.6897 O.2 1 LIG1 -0.2437 7 O 6.1818 -1.6848 1.3439 O.3 1 LIG1 -0.4793 8 O 8.3014 -2.4461 0.8783 O.2 1 LIG1 -0.2489 9 N 0.0266 1.5051 1.4338 N.am 1 LIG1 -0.2490 10 N -2.8330 0.2268 0.8554 N.am 1 LIG1 -0.3015 11 N 7.2882 0.6939 0.0426 N.ar 1 LIG1 -0.2093 12 N 6.6589 2.6660 0.7604 N.ar 1 LIG1 -0.1015 13 N -1.9830 -1.6189 4.3806 N.3 1 LIG1 -0.3261 14 N 8.4110 1.3572 0.4155 N.ar 1 LIG1 -0.0427 15 N 8.0306 2.5261 0.8409 N.ar 1 LIG1 -0.0222 16 C -0.6897 1.4042 0.1606 C.3 1 LIG1 0.1042 17 CA -2.0076 1.4401 0.9462 C.3 1 LIG1 0.1283 18 C -1.1241 1.5313 2.1979 C.2 1 LIG1 0.2440 19 CA 1.3939 1.6558 1.6842 C.2 1 LIG1 0.1228 20 C 2.1848 2.2174 0.7258 C.2 1 LIG1 -0.0211 21 C 1.6559 2.6381 -0.6534 C.3 1 LIG1 0.0196 22 C 3.7034 2.3725 0.8151 C.3 1 LIG1 0.0253 23 C -2.4714 -1.0617 1.0104 C.2 1 LIG1 0.2180 24 C 1.9206 1.1485 2.9532 C.2 1 LIG1 0.3514 25 C -3.6050 -2.0896 1.0332 C.3 1 LIG1 0.0494 26 C -4.5806 -1.8140 2.1751 C.ar 1 LIG1 -0.0342 27 C -4.2580 -2.0763 3.5355 C.ar 1 LIG1 -0.0302 28 C -5.8479 -1.2761 1.8573 C.ar 1 LIG1 -0.0578 29 C 6.2446 1.5067 0.2618 C.ar 1 LIG1 0.2101 30 C -2.9147 -2.6481 3.9628 C.3 1 LIG1 0.0188 31 C -5.2037 -1.7861 4.5424 C.ar 1 LIG1 -0.0571 32 C -6.7840 -0.9941 2.8691 C.ar 1 LIG1 -0.0615 33 C -6.4613 -1.2482 4.2134 C.ar 1 LIG1 -0.0614 34 C 7.3643 -0.6618 -0.4772 C.3 1 LIG1 0.1426 35 C 7.3560 -1.6957 0.6497 C.2 1 LIG1 0.3265 36 H -0.4924 0.4769 -0.3786 H 1 LIG1 0.0644 37 HA -2.5750 2.3490 0.7443 H 1 LIG1 0.0622 38 H 1.9725 1.8910 -1.3813 H 1 LIG1 0.0423 39 H 2.1143 3.5813 -0.9512 H 1 LIG1 0.0423 40 H -3.8221 0.3935 0.7402 H 1 LIG1 0.1495 41 H 3.9820 3.3377 0.3913 H 1 LIG1 0.0427 42 H 4.0764 2.3922 1.8348 H 1 LIG1 0.0427 43 H -4.1258 -2.0543 0.0756 H 1 LIG1 0.0407 44 H -3.2028 -3.0994 1.1163 H 1 LIG1 0.0407 45 H 1.7018 -0.3739 4.1198 H 1 LIG1 0.2954 46 H -6.1094 -1.0729 0.8291 H 1 LIG1 0.0620 47 H -3.0714 -3.3281 4.8008 H 1 LIG1 0.0471 48 H -2.4632 -3.2456 3.1727 H 1 LIG1 0.0471 49 H -4.9630 -1.9758 5.5784 H 1 LIG1 0.0621 50 H -7.7490 -0.5817 2.6135 H 1 LIG1 0.0618 51 H -7.1772 -1.0307 4.9924 H 1 LIG1 0.0618 52 H 6.5259 -0.8414 -1.1504 H 1 LIG1 0.0626 53 H 8.2755 -0.7657 -1.0680 H 1 LIG1 0.0626 54 H -1.1734 -1.6314 3.7756 H 1 LIG1 0.1185 55 H -2.4085 -0.7091 4.2686 H 1 LIG1 0.1185 56 H 6.1710 -2.3263 2.0376 H 1 LIG1 0.2951 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 24 1 7 4 45 1 8 5 23 2 9 6 24 2 10 7 35 1 11 7 56 1 12 8 35 2 13 9 16 1 14 9 18 am 15 9 19 1 16 10 23 am 17 10 40 1 18 10 17 1 19 11 14 ar 20 11 29 ar 21 11 34 1 22 12 15 ar 23 12 29 ar 24 13 30 1 25 13 54 1 26 13 55 1 27 14 15 ar 28 16 17 1 29 16 36 1 30 17 18 1 31 17 37 1 32 19 20 2 33 19 24 1 34 20 21 1 35 20 22 1 36 21 38 1 37 21 39 1 38 22 41 1 39 22 42 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 ar 45 26 28 ar 46 27 30 1 47 27 31 ar 48 28 32 ar 49 28 46 1 50 30 47 1 51 30 48 1 52 31 33 ar 53 31 49 1 54 32 33 ar 55 32 50 1 56 33 51 1 57 34 35 1 58 34 52 1 59 34 53 1 @MOLECULE CEFORANIDE 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.5002 -0.6743 1.6594 S.3 1 LIG1 -0.1311 2 S 4.4983 -0.0270 0.9218 S.3 1 LIG1 -0.0801 3 O -1.3142 3.6234 1.0713 O.2 1 LIG1 -0.2731 4 O 1.6600 3.6789 -0.3256 O.3 1 LIG1 -0.4763 5 O -4.0584 -0.5207 -0.3991 O.2 1 LIG1 -0.2754 6 OXT 2.6803 3.7433 1.6954 O.2 1 LIG1 -0.2437 7 O 8.5216 1.3771 -0.9559 O.3 1 LIG1 -0.4793 8 O 6.6917 0.5485 -2.0770 O.2 1 LIG1 -0.2489 9 N 0.0038 1.6979 0.6563 N.am 1 LIG1 -0.2490 10 N -3.0756 0.9684 0.9924 N.am 1 LIG1 -0.3015 11 N 7.2227 -0.1851 1.1820 N.ar 1 LIG1 -0.2093 12 N 6.2378 0.5217 3.0067 N.ar 1 LIG1 -0.1015 13 N -2.9062 -3.2668 0.9909 N.3 1 LIG1 -0.3261 14 N 8.1973 0.0309 2.1001 N.ar 1 LIG1 -0.0427 15 N 7.6064 0.4520 3.1798 N.ar 1 LIG1 -0.0222 16 C -0.7295 0.4920 0.2739 C.3 1 LIG1 0.1042 17 CA -1.9850 1.3610 0.1091 C.3 1 LIG1 0.1283 18 C -1.1284 2.4871 0.6918 C.2 1 LIG1 0.2440 19 CA 1.3194 1.8489 1.1075 C.2 1 LIG1 0.1228 20 C 1.9537 0.7860 1.6808 C.2 1 LIG1 -0.0211 21 C 1.3112 -0.6032 1.8033 C.3 1 LIG1 0.0196 22 C 3.4120 0.7689 2.1418 C.3 1 LIG1 0.0253 23 C -3.9970 0.0417 0.6937 C.2 1 LIG1 0.2180 24 C 1.9681 3.1448 0.8926 C.2 1 LIG1 0.3514 25 C -4.9891 -0.3203 1.8014 C.3 1 LIG1 0.0494 26 C -4.2676 -0.9134 3.0090 C.ar 1 LIG1 -0.0342 27 C -3.8276 -2.2650 3.0478 C.ar 1 LIG1 -0.0302 28 C -4.0224 -0.0752 4.1198 C.ar 1 LIG1 -0.0578 29 C 6.0495 0.1175 1.7557 C.ar 1 LIG1 0.2101 30 C -4.0410 -3.2285 1.8908 C.3 1 LIG1 0.0188 31 C -3.1446 -2.7412 4.1876 C.ar 1 LIG1 -0.0571 32 C -3.3434 -0.5613 5.2520 C.ar 1 LIG1 -0.0615 33 C -2.9025 -1.8956 5.2855 C.ar 1 LIG1 -0.0614 34 C 7.5464 -0.6618 -0.1526 C.3 1 LIG1 0.1426 35 C 7.5212 0.4760 -1.1737 C.2 1 LIG1 0.3265 36 H -0.3861 0.0587 -0.6667 H 1 LIG1 0.0644 37 HA -2.2734 1.5036 -0.9337 H 1 LIG1 0.0622 38 H 1.5744 -1.0483 2.7630 H 1 LIG1 0.0423 39 H 1.7358 -1.2452 1.0315 H 1 LIG1 0.0423 40 H -3.0907 1.3801 1.9144 H 1 LIG1 0.1495 41 H 3.8096 1.7544 2.3638 H 1 LIG1 0.0427 42 H 3.4736 0.2196 3.0816 H 1 LIG1 0.0427 43 H -5.5260 0.5823 2.0959 H 1 LIG1 0.0407 44 H -5.7488 -1.0052 1.4265 H 1 LIG1 0.0407 45 H 2.0503 4.5303 -0.4487 H 1 LIG1 0.2954 46 H -4.3504 0.9539 4.1058 H 1 LIG1 0.0620 47 H -4.1938 -4.2317 2.2900 H 1 LIG1 0.0471 48 H -4.9422 -2.9906 1.3287 H 1 LIG1 0.0471 49 H -2.7985 -3.7640 4.2205 H 1 LIG1 0.0621 50 H -3.1587 0.0904 6.0932 H 1 LIG1 0.0618 51 H -2.3781 -2.2708 6.1520 H 1 LIG1 0.0618 52 H 8.5331 -1.1272 -0.1450 H 1 LIG1 0.0626 53 H 6.8297 -1.4334 -0.4360 H 1 LIG1 0.0626 54 H -3.1956 -2.9615 0.0720 H 1 LIG1 0.1185 55 H -2.2092 -2.6055 1.3054 H 1 LIG1 0.1185 56 H 8.5124 2.0820 -1.5850 H 1 LIG1 0.2951 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 24 1 7 4 45 1 8 5 23 2 9 6 24 2 10 7 35 1 11 7 56 1 12 8 35 2 13 9 16 1 14 9 18 am 15 9 19 1 16 10 23 am 17 10 40 1 18 10 17 1 19 11 14 ar 20 11 29 ar 21 11 34 1 22 12 15 ar 23 12 29 ar 24 13 30 1 25 13 54 1 26 13 55 1 27 14 15 ar 28 16 17 1 29 16 36 1 30 17 18 1 31 17 37 1 32 19 20 2 33 19 24 1 34 20 21 1 35 20 22 1 36 21 38 1 37 21 39 1 38 22 41 1 39 22 42 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 ar 45 26 28 ar 46 27 30 1 47 27 31 ar 48 28 32 ar 49 28 46 1 50 30 47 1 51 30 48 1 52 31 33 ar 53 31 49 1 54 32 33 ar 55 32 50 1 56 33 51 1 57 34 35 1 58 34 52 1 59 34 53 1 @MOLECULE CEFUROXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2650 2.2923 0.4192 S.3 1 LIG1 -0.1310 2 O -0.1252 -1.7443 2.1935 O.2 1 LIG1 -0.2731 3 O 4.9418 2.2720 0.3774 O.3 1 LIG1 -0.4460 4 O 2.8558 -2.2492 1.0768 O.3 1 LIG1 -0.4763 5 OXT 3.8414 -1.0578 2.7345 O.2 1 LIG1 -0.2437 6 O -3.5189 -1.3777 1.1186 O.2 1 LIG1 -0.2683 7 O -2.4537 1.7579 3.2288 O.2 1 LIG1 -0.4611 8 O -6.0181 -0.3694 1.2312 O.2 1 LIG1 -0.3964 9 O 6.8316 2.7407 1.5730 O.2 1 LIG1 -0.2267 10 N 1.0116 -0.1989 0.8026 N.am 1 LIG1 -0.2489 11 N -2.1106 0.3686 0.8031 N.am 1 LIG1 -0.2963 12 N -5.4917 0.7437 1.9030 N.2 1 LIG1 -0.0763 13 N 6.6024 3.2754 -0.6754 N.am 1 LIG1 -0.2950 14 C 0.1780 0.5545 -0.1336 C.3 1 LIG1 0.1042 15 CA -0.9931 -0.3674 0.2265 C.3 1 LIG1 0.1286 16 C -0.0418 -0.9551 1.2769 C.2 1 LIG1 0.2440 17 CA 2.3239 0.0361 1.2277 C.2 1 LIG1 0.1252 18 C 2.8442 1.2914 1.1227 C.2 1 LIG1 0.0056 19 C 2.0721 2.4731 0.5210 C.3 1 LIG1 0.0220 20 C 4.2787 1.6781 1.4835 C.3 1 LIG1 0.1182 21 C 3.0901 -1.0918 1.7622 C.2 1 LIG1 0.3515 22 C -3.2609 -0.1786 1.2304 C.2 1 LIG1 0.2699 23 C -4.2183 0.8268 1.8787 C.2 1 LIG1 0.2059 24 C -3.5840 1.9958 2.4947 C.ar 1 LIG1 0.1612 25 C 6.1815 2.7572 0.5290 C.2 1 LIG1 0.3980 26 C -3.8972 3.3276 2.5545 C.ar 1 LIG1 -0.0141 27 C -2.8874 3.9528 3.3372 C.ar 1 LIG1 -0.0232 28 C -2.0373 2.9559 3.7200 C.ar 1 LIG1 0.0926 29 C -7.4270 -0.3292 1.3629 C.3 1 LIG1 0.1072 30 H 0.4974 0.4534 -1.1719 H 1 LIG1 0.0644 31 HA -1.2657 -1.0432 -0.5856 H 1 LIG1 0.0622 32 H 2.4482 2.6504 -0.4869 H 1 LIG1 0.0424 33 H 2.2806 3.3737 1.0993 H 1 LIG1 0.0424 34 H -1.9745 1.3603 0.9406 H 1 LIG1 0.1499 35 H 4.2412 2.3913 2.3081 H 1 LIG1 0.0747 36 H 4.8769 0.8349 1.8195 H 1 LIG1 0.0747 37 H 3.3236 -2.9818 1.4466 H 1 LIG1 0.2954 38 H -4.7496 3.7962 2.0848 H 1 LIG1 0.0656 39 H -2.7981 4.9983 3.5932 H 1 LIG1 0.0649 40 H -1.1371 2.9232 4.3160 H 1 LIG1 0.1029 41 H 7.5251 3.6817 -0.7238 H 1 LIG1 0.1482 42 H 5.9739 3.2280 -1.4636 H 1 LIG1 0.1482 43 H -7.8651 -1.1847 0.8491 H 1 LIG1 0.0687 44 H -7.7290 -0.3773 2.4104 H 1 LIG1 0.0687 45 H -7.8417 0.5770 0.9184 H 1 LIG1 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 25 1 6 4 21 1 7 4 37 1 8 5 21 2 9 6 22 2 10 7 24 ar 11 7 28 ar 12 8 12 1 13 8 29 1 14 9 25 2 15 10 14 1 16 10 16 am 17 10 17 1 18 11 22 am 19 11 34 1 20 11 15 1 21 12 23 2 22 13 25 am 23 13 41 1 24 13 42 1 25 14 15 1 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 21 1 31 18 19 1 32 18 20 1 33 19 32 1 34 19 33 1 35 20 35 1 36 20 36 1 37 22 23 1 38 23 24 1 39 24 26 ar 40 26 27 ar 41 26 38 1 42 27 28 ar 43 27 39 1 44 28 40 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFUROXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9949 -0.8536 -0.6914 S.3 1 LIG1 -0.1310 2 O 0.6067 -0.7566 3.8511 O.2 1 LIG1 -0.2731 3 O 4.6453 2.0943 -0.7174 O.3 1 LIG1 -0.4460 4 O 2.3909 1.7994 3.6518 O.3 1 LIG1 -0.4763 5 OXT 4.3403 0.7060 3.2652 O.2 1 LIG1 -0.2437 6 O -3.0573 -0.3607 0.1044 O.2 1 LIG1 -0.2683 7 O -3.9927 -0.1286 3.9050 O.2 1 LIG1 -0.4611 8 O -4.7636 1.6965 -0.2567 O.2 1 LIG1 -0.3964 9 O 6.9252 2.2442 -0.7183 O.2 1 LIG1 -0.2267 10 N 1.2240 0.1208 1.7352 N.am 1 LIG1 -0.2489 11 N -1.9022 0.0764 2.0027 N.am 1 LIG1 -0.2963 12 N -4.9513 1.7242 1.1330 N.2 1 LIG1 -0.0763 13 N 5.5761 3.6047 -2.0308 N.am 1 LIG1 -0.2950 14 C 0.2113 0.0419 0.6831 C.3 1 LIG1 0.1042 15 CA -0.7056 -0.6865 1.6710 C.3 1 LIG1 0.1286 16 C 0.4236 -0.4854 2.6837 C.2 1 LIG1 0.2440 17 CA 2.5551 0.5493 1.6688 C.2 1 LIG1 0.1252 18 C 3.1973 0.5428 0.4671 C.2 1 LIG1 0.0056 19 C 2.5205 0.1256 -0.8448 C.3 1 LIG1 0.0220 20 C 4.6233 1.0414 0.2345 C.3 1 LIG1 0.1182 21 C 3.2054 1.0042 2.8985 C.2 1 LIG1 0.3515 22 C -2.9819 0.1787 1.2092 C.2 1 LIG1 0.2699 23 C -4.1089 1.0331 1.7979 C.2 1 LIG1 0.2059 24 C -4.1844 1.0632 3.2607 C.ar 1 LIG1 0.1612 25 C 5.8182 2.6074 -1.1126 C.2 1 LIG1 0.3980 26 C -4.4714 2.0391 4.1778 C.ar 1 LIG1 -0.0141 27 C -4.4227 1.4258 5.4602 C.ar 1 LIG1 -0.0232 28 C -4.1285 0.1118 5.2371 C.ar 1 LIG1 0.0926 29 C -5.7777 2.4881 -0.8473 C.3 1 LIG1 0.1072 30 H -0.1529 1.0205 0.3641 H 1 LIG1 0.0644 31 HA -0.8948 -1.7256 1.3974 H 1 LIG1 0.0622 32 H 3.2228 -0.4511 -1.4474 H 1 LIG1 0.0424 33 H 2.2851 1.0274 -1.4104 H 1 LIG1 0.0424 34 H -1.9183 0.5394 2.9004 H 1 LIG1 0.1499 35 H 5.1054 1.3954 1.1425 H 1 LIG1 0.0747 36 H 5.2197 0.2063 -0.1357 H 1 LIG1 0.0747 37 H 2.8024 2.0651 4.4595 H 1 LIG1 0.2954 38 H -4.6882 3.0727 3.9511 H 1 LIG1 0.0656 39 H -4.5894 1.8862 6.4229 H 1 LIG1 0.0649 40 H -3.9921 -0.7469 5.8781 H 1 LIG1 0.1029 41 H 6.3668 4.0922 -2.4255 H 1 LIG1 0.1482 42 H 4.6183 3.8109 -2.2732 H 1 LIG1 0.1482 43 H -5.6572 2.4853 -1.9305 H 1 LIG1 0.0687 44 H -6.7703 2.0957 -0.6199 H 1 LIG1 0.0687 45 H -5.7222 3.5234 -0.5068 H 1 LIG1 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 25 1 6 4 21 1 7 4 37 1 8 5 21 2 9 6 22 2 10 7 24 ar 11 7 28 ar 12 8 12 1 13 8 29 1 14 9 25 2 15 10 14 1 16 10 16 am 17 10 17 1 18 11 22 am 19 11 34 1 20 11 15 1 21 12 23 2 22 13 25 am 23 13 41 1 24 13 42 1 25 14 15 1 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 21 1 31 18 19 1 32 18 20 1 33 19 32 1 34 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C.2 1 LIG1 0.1252 18 C 3.4433 0.8654 1.2834 C.2 1 LIG1 0.0056 19 C 3.3013 1.9283 2.3804 C.3 1 LIG1 0.0220 20 C 4.7882 0.9704 0.5648 C.3 1 LIG1 0.1182 21 C 2.5826 -0.9648 -0.1431 C.2 1 LIG1 0.3515 22 C -2.9128 -0.0305 2.7860 C.2 1 LIG1 0.2699 23 C -4.1603 0.5735 2.1331 C.2 1 LIG1 0.2059 24 C -4.0652 1.9906 1.7733 C.ar 1 LIG1 0.1612 25 C 6.1486 2.5856 -0.5468 C.2 1 LIG1 0.3980 26 C -4.5089 2.7336 0.7118 C.ar 1 LIG1 -0.0141 27 C -4.1335 4.0815 0.9673 C.ar 1 LIG1 -0.0232 28 C -3.5029 4.0727 2.1778 C.ar 1 LIG1 0.0926 29 C -6.4848 -1.9571 1.8293 C.3 1 LIG1 0.1072 30 H 0.2840 1.9630 1.8189 H 1 LIG1 0.0644 31 HA -0.3913 -0.0456 3.9647 H 1 LIG1 0.0622 32 H 3.1539 2.8966 1.9014 H 1 LIG1 0.0424 33 H 4.2322 1.9933 2.9443 H 1 LIG1 0.0424 34 H -1.8091 1.3342 1.7703 H 1 LIG1 0.1499 35 H 5.5767 0.7420 1.2832 H 1 LIG1 0.0747 36 H 4.8919 0.2618 -0.2533 H 1 LIG1 0.0747 37 H 1.5465 -1.6785 -1.6068 H 1 LIG1 0.2954 38 H -5.0393 2.3504 -0.1476 H 1 LIG1 0.0656 39 H -4.3100 4.9486 0.3479 H 1 LIG1 0.0649 40 H -3.0508 4.8353 2.7949 H 1 LIG1 0.1029 41 H 6.9037 4.2824 -1.4300 H 1 LIG1 0.1482 42 H 5.2546 4.4242 -0.7820 H 1 LIG1 0.1482 43 H -6.5003 -3.0218 2.0620 H 1 LIG1 0.0687 44 H -7.2883 -1.4796 2.3925 H 1 LIG1 0.0687 45 H -6.6872 -1.8443 0.7629 H 1 LIG1 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 25 1 6 4 21 1 7 4 37 1 8 5 21 2 9 6 22 2 10 7 24 ar 11 7 28 ar 12 8 12 1 13 8 29 1 14 9 25 2 15 10 14 1 16 10 16 am 17 10 17 1 18 11 22 am 19 11 34 1 20 11 15 1 21 12 23 2 22 13 25 am 23 13 41 1 24 13 42 1 25 14 15 1 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 21 1 31 18 19 1 32 18 20 1 33 19 32 1 34 19 33 1 35 20 35 1 36 20 36 1 37 22 23 1 38 23 24 1 39 24 26 ar 40 26 27 ar 41 26 38 1 42 27 28 ar 43 27 39 1 44 28 40 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFUROXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.5548 2.3147 1.8898 S.3 1 LIG1 -0.1310 2 O -0.1172 -1.8324 0.4791 O.2 1 LIG1 -0.2731 3 O 5.0948 2.3979 0.7667 O.3 1 LIG1 -0.4460 4 O 3.0634 -2.1986 0.8321 O.3 1 LIG1 -0.4763 5 OXT 3.5624 -1.0818 -1.0764 O.2 1 LIG1 -0.2437 6 O -3.1818 -1.3443 2.8246 O.2 1 LIG1 -0.2683 7 O -3.1613 2.6187 3.0419 O.2 1 LIG1 -0.4611 8 O -5.5017 -1.0343 1.5156 O.2 1 LIG1 -0.3964 9 O 6.6129 2.8386 -0.8830 O.2 1 LIG1 -0.2267 10 N 1.2714 -0.1781 1.4559 N.am 1 LIG1 -0.2489 11 N -1.7716 0.3117 2.1988 N.am 1 LIG1 -0.2963 12 N -5.3015 0.3531 1.5581 N.2 1 LIG1 -0.0763 13 N 6.9290 3.4932 1.3227 N.am 1 LIG1 -0.2950 14 C 0.6697 0.6098 2.5311 C.3 1 LIG1 0.1042 15 CA -0.5186 -0.3582 2.5216 C.3 1 LIG1 0.1286 16 C 0.1623 -0.9865 1.3013 C.2 1 LIG1 0.2440 17 CA 2.4282 0.0616 0.7058 C.2 1 LIG1 0.1252 18 C 2.9135 1.3321 0.6162 C.2 1 LIG1 0.0056 19 C 2.2733 2.5287 1.3327 C.3 1 LIG1 0.0220 20 C 4.1994 1.7294 -0.1091 C.3 1 LIG1 0.1182 21 C 3.0778 -1.0773 0.0534 C.2 1 LIG1 0.3515 22 C -2.9956 -0.2155 2.3682 C.2 1 LIG1 0.2699 23 C -4.1376 0.7142 1.9385 C.2 1 LIG1 0.2059 24 C -3.8250 2.1456 1.9429 C.ar 1 LIG1 0.1612 25 C 6.2412 2.8998 0.2878 C.2 1 LIG1 0.3980 26 C -4.0979 3.1819 1.0902 C.ar 1 LIG1 -0.0141 27 C -3.5433 4.3533 1.6763 C.ar 1 LIG1 -0.0232 28 C -2.9874 3.9553 2.8576 C.ar 1 LIG1 0.0926 29 C -6.8311 -1.2679 1.0889 C.3 1 LIG1 0.1072 30 H 1.2401 0.5754 3.4606 H 1 LIG1 0.0644 31 HA -0.5521 -0.9886 3.4118 H 1 LIG1 0.0622 32 H 2.3007 3.3998 0.6774 H 1 LIG1 0.0424 33 H 2.8806 2.7703 2.2053 H 1 LIG1 0.0424 34 H -1.7013 1.2481 1.8256 H 1 LIG1 0.1499 35 H 4.7246 0.8822 -0.5427 H 1 LIG1 0.0747 36 H 3.9339 2.3950 -0.9318 H 1 LIG1 0.0747 37 H 3.4511 -2.9403 0.3940 H 1 LIG1 0.2954 38 H -4.6296 3.1036 0.1532 H 1 LIG1 0.0656 39 H -3.5557 5.3603 1.2861 H 1 LIG1 0.0649 40 H -2.4609 4.4665 3.6502 H 1 LIG1 0.1029 41 H 7.8205 3.9209 1.1199 H 1 LIG1 0.1482 42 H 6.5170 3.4768 2.2439 H 1 LIG1 0.1482 43 H -7.0163 -2.3411 1.0462 H 1 LIG1 0.0687 44 H -7.5526 -0.8309 1.7811 H 1 LIG1 0.0687 45 H -7.0062 -0.8579 0.0928 H 1 LIG1 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 25 1 6 4 21 1 7 4 37 1 8 5 21 2 9 6 22 2 10 7 24 ar 11 7 28 ar 12 8 12 1 13 8 29 1 14 9 25 2 15 10 14 1 16 10 16 am 17 10 17 1 18 11 22 am 19 11 34 1 20 11 15 1 21 12 23 2 22 13 25 am 23 13 41 1 24 13 42 1 25 14 15 1 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 21 1 31 18 19 1 32 18 20 1 33 19 32 1 34 19 33 1 35 20 35 1 36 20 36 1 37 22 23 1 38 23 24 1 39 24 26 ar 40 26 27 ar 41 26 38 1 42 27 28 ar 43 27 39 1 44 28 40 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE CEFTIZOXIME 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD -0.4528 1.6075 -0.0645 S.3 1 MET1 -0.1314 2 S -3.5060 3.6255 4.7710 S.2 0 UNK0 -0.0604 3 O 0.4623 -0.8277 3.4858 O.2 1 MET1 -0.2731 4 O 3.1643 -1.5271 2.2079 O.3 1 MET1 -0.4763 5 O -3.6699 -0.7593 0.3308 O.2 0 UNK0 -0.2683 6 OXT 4.4771 0.2756 1.8125 O.2 1 MET1 -0.2437 7 O -6.1561 -0.4108 1.2720 O.2 0 UNK0 -0.3964 8 N 0.9271 -0.2448 1.2353 N.am 1 MET1 -0.2492 9 N -2.1929 -0.1065 1.9151 N.am 1 MET1 -0.2963 10 N -5.6918 0.7038 1.9851 N.2 0 UNK0 -0.0779 11 N -2.7924 2.7899 2.4179 N.ar 0 UNK0 -0.2233 12 N -1.4935 4.6497 3.2047 N.pl3 0 UNK0 -0.3375 13 CE -0.2362 -0.1672 0.3477 C.3 1 MET1 0.1042 14 CA -1.0527 -0.8784 1.4376 C.3 1 MET1 0.1286 15 C 0.1886 -0.6897 2.3129 C.2 1 MET1 0.2440 16 CA 2.2001 0.3081 1.0733 C.2 1 MET1 0.1188 17 CG 1.2466 2.0333 -0.5625 C.3 1 MET1 0.0159 18 CB 2.3473 1.3814 0.2659 C.2 1 MET1 -0.0457 19 C -3.4035 -0.0934 1.3323 C.2 0 UNK0 0.2684 20 C 3.3795 -0.2715 1.7177 C.2 1 MET1 0.3511 21 C -4.4201 0.8249 2.0215 C.2 0 UNK0 0.1897 22 C -3.8395 1.9454 2.8152 C.ar 0 UNK0 0.1067 23 C -4.3456 2.2767 4.0527 C.ar 0 UNK0 0.0067 24 C -2.4968 3.7070 3.3376 C.ar 0 UNK0 0.1562 25 C -7.5710 -0.3920 1.3106 C.3 0 UNK0 0.1072 26 HE -0.1283 -0.7677 -0.5567 H 1 MET1 0.0644 27 HA -1.2808 -1.9170 1.1923 H 1 MET1 0.0622 28 H -2.0409 0.4808 2.7229 H 1 MET1 0.1499 29 HG1 1.3887 1.7426 -1.6034 H 1 MET1 0.0420 30 HG2 1.3567 3.1167 -0.5152 H 1 MET1 0.0420 31 HB 3.3303 1.8026 0.1073 H 1 MET1 0.0601 32 H 3.9361 -1.8862 2.6173 H 1 MET1 0.2954 33 H -5.1574 1.8061 4.5881 H 0 UNK0 0.0716 34 H -1.3196 5.3410 3.9198 H 0 UNK0 0.1442 35 H -0.9326 4.7022 2.3666 H 0 UNK0 0.1442 36 H -7.9615 -1.2494 0.7626 H 0 UNK0 0.0687 37 H -7.9411 -0.4526 2.3354 H 0 UNK0 0.0687 38 H -7.9686 0.5117 0.8458 H 0 UNK0 0.0687 @BOND 1 1 13 1 2 1 17 1 3 2 23 ar 4 2 24 ar 5 3 15 2 6 4 20 1 7 4 32 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 25 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 19 am 16 9 28 1 17 9 14 1 18 10 21 2 19 11 22 ar 20 11 24 ar 21 12 24 1 22 12 34 1 23 12 35 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 27 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 34 19 21 1 35 21 22 1 36 22 23 ar 37 23 33 1 38 25 36 1 39 25 37 1 40 25 38 1 @MOLECULE CEFTIZOXIME 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD 0.2513 -1.7077 -0.7433 S.3 1 MET1 -0.1314 2 S -3.2797 2.0553 5.8829 S.2 0 UNK0 -0.0604 3 O 0.8575 -0.2420 3.5126 O.2 1 MET1 -0.2731 4 O 2.4310 2.0121 2.3530 O.3 1 MET1 -0.4763 5 O -3.5742 -0.9289 0.7819 O.2 0 UNK0 -0.2683 6 OXT 4.2686 1.4240 1.1670 O.2 1 MET1 -0.2437 7 O -5.7314 0.6045 0.4490 O.2 0 UNK0 -0.3964 8 N 0.9228 0.0121 1.1547 N.am 1 MET1 -0.2492 9 N -2.0445 0.0681 2.1158 N.am 1 MET1 -0.2963 10 N -5.4212 1.2674 1.6446 N.2 0 UNK0 -0.0779 11 N -3.5326 3.0097 3.4766 N.ar 0 UNK0 -0.2233 12 N -2.8093 4.6422 5.0844 N.pl3 0 UNK0 -0.3375 13 CE -0.2764 -0.4058 0.4250 C.3 1 MET1 0.1042 14 CA -0.9136 -0.7823 1.7669 C.3 1 MET1 0.1286 15 C 0.3992 -0.3046 2.3921 C.2 1 MET1 0.2440 16 CA 2.1719 0.3903 0.6534 C.2 1 MET1 0.1188 17 CG 1.6885 -0.8924 -1.5113 C.3 1 MET1 0.0159 18 CB 2.5429 -0.0542 -0.5672 C.2 1 MET1 -0.0457 19 C -3.2822 -0.0631 1.6075 C.2 0 UNK0 0.2684 20 C 3.0659 1.2880 1.3860 C.2 1 MET1 0.3511 21 C -4.2913 0.9568 2.1505 C.2 0 UNK0 0.1897 22 C -3.8753 1.6556 3.3904 C.ar 0 UNK0 0.1067 23 C -3.8005 0.9991 4.5981 C.ar 0 UNK0 0.0067 24 C -3.1960 3.3661 4.7163 C.ar 0 UNK0 0.1562 25 C -7.0046 1.0526 0.0224 C.3 0 UNK0 0.1072 26 HE -0.7715 0.4167 -0.0949 H 1 MET1 0.0644 27 HA -1.1056 -1.8516 1.8671 H 1 MET1 0.0622 28 H -1.8738 0.8022 2.7885 H 1 MET1 0.1499 29 HG1 2.3114 -1.6579 -1.9739 H 1 MET1 0.0420 30 HG2 1.3336 -0.2430 -2.3116 H 1 MET1 0.0420 31 HB 3.4928 0.2519 -0.9831 H 1 MET1 0.0601 32 H 3.0220 2.5893 2.8109 H 1 MET1 0.2954 33 H -4.0158 -0.0383 4.8095 H 0 UNK0 0.0716 34 H -2.6071 4.8748 6.0459 H 0 UNK0 0.1442 35 H -2.8074 5.4005 4.4177 H 0 UNK0 0.1442 36 H -7.2733 0.5529 -0.9082 H 0 UNK0 0.0687 37 H -7.7744 0.8219 0.7607 H 0 UNK0 0.0687 38 H -7.0056 2.1280 -0.1625 H 0 UNK0 0.0687 @BOND 1 1 13 1 2 1 17 1 3 2 23 ar 4 2 24 ar 5 3 15 2 6 4 20 1 7 4 32 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 25 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 19 am 16 9 28 1 17 9 14 1 18 10 21 2 19 11 22 ar 20 11 24 ar 21 12 24 1 22 12 34 1 23 12 35 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 27 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 34 19 21 1 35 21 22 1 36 22 23 ar 37 23 33 1 38 25 36 1 39 25 37 1 40 25 38 1 @MOLECULE CEFTIZOXIME 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD 2.0710 2.4359 0.8418 S.3 1 MET1 -0.1314 2 S -4.1924 4.9499 2.1924 S.2 0 UNK0 -0.0604 3 O 0.6434 -0.8313 3.6390 O.2 1 MET1 -0.2731 4 O 1.0016 -2.7348 1.3580 O.3 1 MET1 -0.4763 5 O -2.0051 -0.3227 1.0589 O.2 0 UNK0 -0.2683 6 OXT 3.1064 -2.8999 0.5383 O.2 1 MET1 -0.2437 7 O -4.4822 -1.1915 1.6682 O.2 0 UNK0 -0.3964 8 N 1.1839 0.0293 1.4937 N.am 1 MET1 -0.2492 9 N -1.5194 1.3864 2.4888 N.am 1 MET1 -0.2963 10 N -4.8312 0.1397 1.9383 N.2 0 UNK0 -0.0779 11 N -4.8228 2.7876 3.4914 N.ar 0 UNK0 -0.2233 12 N -5.5794 4.8025 4.5595 N.pl3 0 UNK0 -0.3375 13 CE 0.6372 1.3496 1.1631 C.3 1 MET1 0.1042 14 CA -0.0500 1.3622 2.5345 C.3 1 MET1 0.1286 15 C 0.5981 -0.0146 2.7442 C.2 1 MET1 0.2440 16 CA 2.1236 -0.7327 0.7942 C.2 1 MET1 0.1188 17 CG 3.0141 1.3958 -0.3203 C.3 1 MET1 0.0159 18 CB 2.9941 -0.0991 -0.0218 C.2 1 MET1 -0.0457 19 C -2.3670 0.5925 1.7995 C.2 0 UNK0 0.2684 20 C 2.1588 -2.1933 0.8785 C.2 1 MET1 0.3511 21 C -3.8418 0.9423 2.0139 C.2 0 UNK0 0.1897 22 C -4.1161 2.3602 2.3608 C.ar 0 UNK0 0.1067 23 C -3.7205 3.4005 1.5488 C.ar 0 UNK0 0.0067 24 C -4.9377 4.1145 3.5454 C.ar 0 UNK0 0.1562 25 C -5.6761 -1.9500 1.6126 C.3 0 UNK0 0.1072 26 HE -0.0398 1.3360 0.3076 H 1 MET1 0.0644 27 HA 0.3587 2.1384 3.1820 H 1 MET1 0.0622 28 H -1.9482 2.0964 3.0651 H 1 MET1 0.1499 29 HG1 2.6136 1.5444 -1.3231 H 1 MET1 0.0420 30 HG2 4.0467 1.7445 -0.3341 H 1 MET1 0.0420 31 HB 3.7083 -0.6750 -0.5939 H 1 MET1 0.0601 32 H 1.0368 -3.6776 1.3973 H 1 MET1 0.2954 33 H -3.1806 3.3514 0.6142 H 0 UNK0 0.0716 34 H -5.6807 5.8068 4.5333 H 0 UNK0 0.1442 35 H -6.0450 4.3128 5.3098 H 0 UNK0 0.1442 36 H -5.4357 -2.9923 1.4035 H 0 UNK0 0.0687 37 H -6.2137 -1.9141 2.5615 H 0 UNK0 0.0687 38 H -6.3364 -1.5933 0.8204 H 0 UNK0 0.0687 @BOND 1 1 13 1 2 1 17 1 3 2 23 ar 4 2 24 ar 5 3 15 2 6 4 20 1 7 4 32 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 25 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 19 am 16 9 28 1 17 9 14 1 18 10 21 2 19 11 22 ar 20 11 24 ar 21 12 24 1 22 12 34 1 23 12 35 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 27 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 34 19 21 1 35 21 22 1 36 22 23 ar 37 23 33 1 38 25 36 1 39 25 37 1 40 25 38 1 @MOLECULE CEFTIZOXIME 38 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD 0.4566 2.2633 2.2995 S.3 1 MET1 -0.1314 2 S -3.8384 4.4359 2.0658 S.2 0 UNK0 -0.0604 3 O -0.5908 -1.4503 0.1425 O.2 1 MET1 -0.2731 4 O 2.3699 -1.7677 -0.5661 O.3 1 MET1 -0.4763 5 O -3.0427 -1.7078 2.7617 O.2 0 UNK0 -0.2683 6 OXT 3.1995 -0.0547 -1.7938 O.2 1 MET1 -0.2437 7 O -5.3827 -1.0330 3.8941 O.2 0 UNK0 -0.3964 8 N 1.0426 -0.0463 1.1301 N.am 1 MET1 -0.2492 9 N -1.7176 0.1265 2.6962 N.am 1 MET1 -0.2963 10 N -5.2481 0.2432 3.3287 N.2 0 UNK0 -0.0779 11 N -3.1999 2.1315 1.0515 N.ar 0 UNK0 -0.2233 12 N -2.5010 3.9943 -0.2935 N.pl3 0 UNK0 -0.3375 13 CE 0.7278 0.4562 2.4695 C.3 1 MET1 0.1042 14 CA -0.4353 -0.5425 2.5239 C.3 1 MET1 0.1286 15 C -0.0920 -0.8282 1.0557 C.2 1 MET1 0.2440 16 CA 1.9745 0.4309 0.2050 C.2 1 MET1 0.1188 17 CG 1.9370 2.7262 1.3440 C.3 1 MET1 0.0159 18 CB 2.3671 1.7214 0.2814 C.2 1 MET1 -0.0457 19 C -2.9127 -0.4830 2.7637 C.2 0 UNK0 0.2684 20 C 2.5660 -0.4395 -0.8122 C.2 1 MET1 0.3511 21 C -4.0975 0.4880 2.8300 C.2 0 UNK0 0.1897 22 C -3.8423 1.8445 2.2658 C.ar 0 UNK0 0.1067 23 C -4.2668 2.9786 2.9217 C.ar 0 UNK0 0.0067 24 C -3.1090 3.4400 0.8184 C.ar 0 UNK0 0.1562 25 C -6.7065 -1.1544 4.3809 C.3 0 UNK0 0.1072 26 HE 1.5063 0.2423 3.2033 H 1 MET1 0.0644 27 HA -0.2558 -1.3676 3.2150 H 1 MET1 0.0622 28 H -1.6992 1.1369 2.6880 H 1 MET1 0.1499 29 HG1 1.7518 3.6904 0.8706 H 1 MET1 0.0420 30 HG2 2.7687 2.8641 2.0349 H 1 MET1 0.0420 31 HB 3.1084 2.0977 -0.4098 H 1 MET1 0.0601 32 H 2.7587 -2.3142 -1.2311 H 1 MET1 0.2954 33 H -4.7958 3.0461 3.8613 H 0 UNK0 0.0716 34 H -2.4650 4.9936 -0.4331 H 0 UNK0 0.1442 35 H -2.0920 3.4136 -1.0112 H 0 UNK0 0.1442 36 H -6.8411 -2.1395 4.8273 H 0 UNK0 0.0687 37 H -6.9176 -0.4073 5.1477 H 0 UNK0 0.0687 38 H -7.4362 -1.0489 3.5764 H 0 UNK0 0.0687 @BOND 1 1 13 1 2 1 17 1 3 2 23 ar 4 2 24 ar 5 3 15 2 6 4 20 1 7 4 32 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 25 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 19 am 16 9 28 1 17 9 14 1 18 10 21 2 19 11 22 ar 20 11 24 ar 21 12 24 1 22 12 34 1 23 12 35 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 27 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 34 19 21 1 35 21 22 1 36 22 23 ar 37 23 33 1 38 25 36 1 39 25 37 1 40 25 38 1 @MOLECULE CLAVULANATE 23 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3187 1.4170 0.9810 O.2 1 LIG1 -0.4723 2 O 2.5563 -1.9960 0.3824 O.2 1 LIG1 -0.2753 3 O 0.8343 1.7276 -2.6088 O.3 1 LIG1 -0.4790 4 O 3.0680 1.4189 -2.7483 O.2 1 LIG1 -0.2484 5 O 2.1173 4.6331 2.6391 O.3 1 LIG1 -0.3909 6 N 1.3016 -0.1201 -0.3147 N.am 1 LIG1 -0.2451 7 C 0.0695 0.1494 0.3827 C.3 1 LIG1 0.1784 8 C 2.1017 1.0338 -0.5857 C.3 1 LIG1 0.1829 9 C 0.2944 -1.1308 1.1937 C.3 1 LIG1 0.0786 10 C 1.5855 -1.2706 0.3786 C.2 1 LIG1 0.2244 11 C 1.4260 1.9943 0.3862 C.2 1 LIG1 0.1300 12 C 2.0459 1.4125 -2.0666 C.2 1 LIG1 0.3332 13 C 1.8553 3.2251 0.7124 C.2 1 LIG1 -0.0188 14 C 1.1794 4.1487 1.7035 C.3 1 LIG1 0.0658 15 H -0.8130 0.1335 -0.2595 H 1 LIG1 0.0957 16 H 3.1346 0.8625 -0.2786 H 1 LIG1 0.0700 17 H 0.4241 -0.9469 2.2604 H 1 LIG1 0.0412 18 H -0.4601 -1.8959 1.0089 H 1 LIG1 0.0412 19 H 2.7385 3.6165 0.2285 H 1 LIG1 0.0628 20 H 0.7440 4.9914 1.1663 H 1 LIG1 0.0602 21 H 0.3710 3.6387 2.2283 H 1 LIG1 0.0602 22 H 0.9010 1.9394 -3.5269 H 1 LIG1 0.2951 23 H 1.6731 5.2128 3.2391 H 1 LIG1 0.2098 @BOND 1 1 7 1 2 1 11 1 3 2 10 2 4 3 12 1 5 3 22 1 6 4 12 2 7 5 14 1 8 5 23 1 9 6 7 1 10 6 8 1 11 6 10 am 12 7 9 1 13 7 15 1 14 8 11 1 15 8 12 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 11 13 2 21 13 14 1 22 13 19 1 23 14 20 1 24 14 21 1 @MOLECULE CLAVULANATE 23 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9504 1.2766 1.5350 O.2 1 LIG1 -0.4723 2 O 0.8031 -1.5998 -1.4963 O.2 1 LIG1 -0.2753 3 O 0.8905 1.6021 -2.2812 O.3 1 LIG1 -0.4790 4 O 3.0992 1.3194 -2.6599 O.2 1 LIG1 -0.2484 5 O 1.9463 5.1403 2.2017 O.3 1 LIG1 -0.3909 6 N 1.8405 -0.1816 0.0940 N.am 1 LIG1 -0.2451 7 C 1.2401 -0.1091 1.4008 C.3 1 LIG1 0.1784 8 C 2.4013 1.0597 -0.3733 C.3 1 LIG1 0.1829 9 C 0.1608 -1.0831 0.9195 C.3 1 LIG1 0.0786 10 C 0.9419 -1.1013 -0.4002 C.2 1 LIG1 0.2244 11 C 1.6964 1.9881 0.6132 C.2 1 LIG1 0.1300 12 C 2.1635 1.3427 -1.8643 C.2 1 LIG1 0.3332 13 C 1.7644 3.3306 0.6348 C.2 1 LIG1 -0.0188 14 C 1.0443 4.2229 1.6234 C.3 1 LIG1 0.0658 15 H 1.8772 -0.4984 2.1972 H 1 LIG1 0.0957 16 H 3.4722 1.0673 -0.1675 H 1 LIG1 0.0700 17 H 0.1507 -2.0228 1.4721 H 1 LIG1 0.0412 18 H -0.8324 -0.6356 0.8737 H 1 LIG1 0.0412 19 H 2.3567 3.8382 -0.1128 H 1 LIG1 0.0628 20 H 0.2613 4.7736 1.1018 H 1 LIG1 0.0602 21 H 0.5675 3.6360 2.4090 H 1 LIG1 0.0602 22 H 0.8449 1.7460 -3.2137 H 1 LIG1 0.2951 23 H 1.4707 5.6925 2.8035 H 1 LIG1 0.2098 @BOND 1 1 7 1 2 1 11 1 3 2 10 2 4 3 12 1 5 3 22 1 6 4 12 2 7 5 14 1 8 5 23 1 9 6 7 1 10 6 8 1 11 6 10 am 12 7 9 1 13 7 15 1 14 8 11 1 15 8 12 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 11 13 2 21 13 14 1 22 13 19 1 23 14 20 1 24 14 21 1 @MOLECULE CLAVULANATE 23 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4147 1.2914 1.3790 O.2 1 LIG1 -0.4723 2 O 2.1094 -1.6896 -0.9859 O.2 1 LIG1 -0.2753 3 O 2.3084 0.9231 -2.9884 O.3 1 LIG1 -0.4790 4 O 3.2899 1.9384 -1.2289 O.2 1 LIG1 -0.2484 5 O 2.1988 4.8320 2.2228 O.3 1 LIG1 -0.3909 6 N 0.6077 0.0769 -0.4886 N.am 1 LIG1 -0.2451 7 C -0.0132 0.0603 0.8112 C.3 1 LIG1 0.1784 8 C 0.9461 1.3928 -0.9678 C.3 1 LIG1 0.1829 9 C 0.7459 -1.2326 1.1206 C.3 1 LIG1 0.0786 10 C 1.3001 -1.1005 -0.3023 C.2 1 LIG1 0.2244 11 C 0.8592 2.1267 0.3709 C.2 1 LIG1 0.1300 12 C 2.2797 1.4506 -1.7318 C.2 1 LIG1 0.3332 13 C 1.1376 3.4231 0.5937 C.2 1 LIG1 -0.0188 14 C 1.0149 4.1229 1.9308 C.3 1 LIG1 0.0658 15 H -1.0987 -0.0495 0.7777 H 1 LIG1 0.0957 16 H 0.1486 1.7495 -1.6201 H 1 LIG1 0.0700 17 H 1.4748 -1.1214 1.9238 H 1 LIG1 0.0412 18 H 0.0906 -2.0870 1.2911 H 1 LIG1 0.0412 19 H 1.4586 4.0401 -0.2331 H 1 LIG1 0.0628 20 H 0.1806 4.8235 1.8919 H 1 LIG1 0.0602 21 H 0.8107 3.4104 2.7304 H 1 LIG1 0.0602 22 H 3.1666 0.9823 -3.3786 H 1 LIG1 0.2951 23 H 2.0958 5.2600 3.0592 H 1 LIG1 0.2098 @BOND 1 1 7 1 2 1 11 1 3 2 10 2 4 3 12 1 5 3 22 1 6 4 12 2 7 5 14 1 8 5 23 1 9 6 7 1 10 6 8 1 11 6 10 am 12 7 9 1 13 7 15 1 14 8 11 1 15 8 12 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 11 13 2 21 13 14 1 22 13 19 1 23 14 20 1 24 14 21 1 @MOLECULE CLAVULANATE 23 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4442 1.2124 1.4836 O.2 1 LIG1 -0.4723 2 O -0.3857 -1.6466 -0.8471 O.2 1 LIG1 -0.2753 3 O 2.5563 2.5737 -2.4582 O.3 1 LIG1 -0.4790 4 O 3.2960 0.4694 -2.1150 O.2 1 LIG1 -0.2484 5 O 1.6250 5.2721 1.5387 O.3 1 LIG1 -0.3909 6 N 1.3690 -0.1766 -0.2649 N.am 1 LIG1 -0.2451 7 C 1.7605 -0.1268 1.1201 C.3 1 LIG1 0.1784 8 C 1.2912 1.0967 -0.9152 C.3 1 LIG1 0.1829 9 C 0.7555 -1.2485 1.4030 C.3 1 LIG1 0.0786 10 C 0.4320 -1.1651 -0.0934 C.2 1 LIG1 0.2244 11 C 1.2422 1.9639 0.3398 C.2 1 LIG1 0.1300 12 C 2.4674 1.3457 -1.8703 C.2 1 LIG1 0.3332 13 C 0.9524 3.2753 0.3916 C.2 1 LIG1 -0.0188 14 C 0.8564 4.0957 1.6602 C.3 1 LIG1 0.0658 15 H 2.8044 -0.3947 1.2930 H 1 LIG1 0.0957 16 H 0.3511 1.1835 -1.4617 H 1 LIG1 0.0700 17 H 1.2263 -2.1767 1.7280 H 1 LIG1 0.0412 18 H -0.0450 -0.9483 2.0794 H 1 LIG1 0.0412 19 H 0.7475 3.8065 -0.5261 H 1 LIG1 0.0628 20 H -0.1853 4.3664 1.8332 H 1 LIG1 0.0602 21 H 1.1975 3.5252 2.5246 H 1 LIG1 0.0602 22 H 1.8655 3.1619 -2.1969 H 1 LIG1 0.2951 23 H 1.5470 5.7677 2.3399 H 1 LIG1 0.2098 @BOND 1 1 7 1 2 1 11 1 3 2 10 2 4 3 12 1 5 3 22 1 6 4 12 2 7 5 14 1 8 5 23 1 9 6 7 1 10 6 8 1 11 6 10 am 12 7 9 1 13 7 15 1 14 8 11 1 15 8 12 1 16 8 16 1 17 9 10 1 18 9 17 1 19 9 18 1 20 11 13 2 21 13 14 1 22 13 19 1 23 14 20 1 24 14 21 1 @MOLECULE CEFMENOXIME 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1123 2.0098 1.0435 S.3 1 LIG1 -0.1311 2 S 4.9023 1.2872 0.5892 S.3 1 LIG1 -0.0801 3 S -2.2883 2.6896 4.6064 S.2 1 LIG1 -0.0604 4 O -0.8344 -2.2796 1.8734 O.2 1 LIG1 -0.2731 5 O 2.1563 -2.7087 0.6018 O.3 1 LIG1 -0.4763 6 OXT 3.1345 -2.0911 2.5495 O.2 1 LIG1 -0.2437 7 O -4.1765 -1.4074 0.8772 O.2 1 LIG1 -0.2683 8 O -6.5952 -0.3791 1.4385 O.2 1 LIG1 -0.3964 9 N 0.4446 -0.5526 0.8764 N.am 1 LIG1 -0.2490 10 N -2.6216 0.2366 0.9747 N.am 1 LIG1 -0.2963 11 N -5.9664 0.5795 2.2460 N.2 1 LIG1 -0.0779 12 N 7.5820 1.7927 0.8133 N.ar 1 LIG1 -0.2233 13 N -4.1123 3.0214 2.7822 N.ar 1 LIG1 -0.2233 14 N 6.6328 1.4247 2.7517 N.ar 1 LIG1 -0.1015 15 N 8.5530 1.8960 1.7529 N.ar 1 LIG1 -0.0435 16 N 7.9833 1.6763 2.9021 N.ar 1 LIG1 -0.0222 17 N -3.2470 5.0840 3.6597 N.pl3 1 LIG1 -0.3375 18 C -0.3065 0.4477 0.1196 C.3 1 LIG1 0.1042 19 CA -1.5502 -0.4391 0.2555 C.3 1 LIG1 0.1286 20 C -0.6711 -1.3151 1.1572 C.2 1 LIG1 0.2440 21 CA 1.7580 -0.5206 1.3570 C.2 1 LIG1 0.1228 22 C 2.3671 0.6840 1.5537 C.2 1 LIG1 -0.0211 23 C 1.6987 2.0241 1.2138 C.3 1 LIG1 0.0196 24 C 3.8197 0.8803 1.9914 C.3 1 LIG1 0.0253 25 C 2.4309 -1.8016 1.5845 C.2 1 LIG1 0.3514 26 C -3.8222 -0.2930 1.2634 C.2 1 LIG1 0.2684 27 C -4.6953 0.6124 2.1389 C.2 1 LIG1 0.1897 28 C 6.4342 1.5077 1.4409 C.ar 1 LIG1 0.2094 29 C -3.9539 1.6373 2.9172 C.ar 1 LIG1 0.1067 30 C -3.0237 1.2908 3.8724 C.ar 1 LIG1 0.0067 31 C 7.8769 1.9826 -0.5929 C.3 1 LIG1 0.0346 32 C -3.3051 3.7034 3.5949 C.ar 1 LIG1 0.1562 33 C -7.9888 -0.2964 1.6728 C.3 1 LIG1 0.1072 34 H 0.0337 0.5524 -0.9118 H 1 LIG1 0.0644 35 HA -1.8527 -0.8949 -0.6885 H 1 LIG1 0.0622 36 H 2.1212 2.3886 0.2773 H 1 LIG1 0.0423 37 H 1.9436 2.7622 1.9777 H 1 LIG1 0.0423 38 H -2.4113 1.1609 1.3250 H 1 LIG1 0.1499 39 H 3.8566 1.6956 2.7144 H 1 LIG1 0.0427 40 H 4.2388 0.0229 2.5088 H 1 LIG1 0.0427 41 H 2.5596 -3.5464 0.7693 H 1 LIG1 0.2954 42 H -2.7172 0.3010 4.1788 H 1 LIG1 0.0716 43 H 8.9355 2.2028 -0.7364 H 1 LIG1 0.0474 44 H 7.6257 1.0767 -1.1449 H 1 LIG1 0.0474 45 H 7.2867 2.8127 -0.9816 H 1 LIG1 0.0474 46 H -8.5057 -1.0321 1.0567 H 1 LIG1 0.0687 47 H -8.2289 -0.5057 2.7165 H 1 LIG1 0.0687 48 H -8.3772 0.6898 1.4133 H 1 LIG1 0.0687 49 H -2.6340 5.5570 4.3077 H 1 LIG1 0.1442 50 H -3.8496 5.6608 3.0908 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 1 9 5 41 1 10 6 25 2 11 7 26 2 12 8 11 1 13 8 33 1 14 9 18 1 15 9 20 am 16 9 21 1 17 10 26 am 18 10 38 1 19 10 19 1 20 11 27 2 21 12 15 ar 22 12 28 ar 23 12 31 1 24 13 29 ar 25 13 32 ar 26 14 16 ar 27 14 28 ar 28 15 16 ar 29 17 32 1 30 17 49 1 31 17 50 1 32 18 19 1 33 18 34 1 34 19 20 1 35 19 35 1 36 21 22 2 37 21 25 1 38 22 23 1 39 22 24 1 40 23 36 1 41 23 37 1 42 24 39 1 43 24 40 1 44 26 27 1 45 27 29 1 46 29 30 ar 47 30 42 1 48 31 43 1 49 31 44 1 50 31 45 1 51 33 46 1 52 33 47 1 53 33 48 1 @MOLECULE CEFMENOXIME 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.5033 -1.7296 -0.2143 S.3 1 LIG1 -0.1311 2 S 4.5941 1.2625 0.1842 S.3 1 LIG1 -0.0801 3 S -4.9004 0.9469 5.6280 S.2 1 LIG1 -0.0604 4 O -0.3249 -1.3019 4.2520 O.2 1 LIG1 -0.2731 5 O 1.8209 1.0221 4.0740 O.3 1 LIG1 -0.4763 6 OXT 3.5795 -0.4094 4.0585 O.2 1 LIG1 -0.2437 7 O -3.4997 -0.6274 0.1264 O.2 1 LIG1 -0.2683 8 O -5.1399 1.3895 -0.5009 O.2 1 LIG1 -0.3964 9 N 0.6300 -0.6612 2.1775 N.am 1 LIG1 -0.2490 10 N -2.4778 -0.2323 2.1056 N.am 1 LIG1 -0.2963 11 N -5.2814 1.6669 0.8661 N.2 1 LIG1 -0.0779 12 N 7.0987 2.2338 -0.3348 N.ar 1 LIG1 -0.2233 13 N -4.2337 2.5306 3.6758 N.ar 1 LIG1 -0.2233 14 N 7.1444 0.2697 0.6316 N.ar 1 LIG1 -0.1015 15 N 8.4032 1.8965 -0.1904 N.ar 1 LIG1 -0.0435 16 N 8.4240 0.7291 0.3843 N.ar 1 LIG1 -0.0222 17 N -4.1258 3.5750 5.8371 N.pl3 1 LIG1 -0.3375 18 C -0.2715 -0.6518 1.0266 C.3 1 LIG1 0.1042 19 CA -1.3829 -1.1795 1.9398 C.3 1 LIG1 0.1286 20 C -0.3450 -1.0827 3.0599 C.2 1 LIG1 0.2440 21 CA 2.0093 -0.4324 2.2410 C.2 1 LIG1 0.1228 22 C 2.7663 -0.6098 1.1208 C.2 1 LIG1 -0.0211 23 C 2.1674 -0.9947 -0.2396 C.3 1 LIG1 0.0196 24 C 4.2646 -0.3211 1.0135 C.3 1 LIG1 0.0253 25 C 2.5731 0.0329 3.5090 C.2 1 LIG1 0.3514 26 C -3.4499 -0.0264 1.2003 C.2 1 LIG1 0.2684 27 C -4.4880 1.0183 1.6271 C.2 1 LIG1 0.1897 28 C 6.3604 1.2369 0.1686 C.ar 1 LIG1 0.2094 29 C -4.5404 1.3004 3.0829 C.ar 1 LIG1 0.1067 30 C -4.9299 0.3434 3.9932 C.ar 1 LIG1 0.0067 31 C 6.7129 3.4893 -0.9472 C.3 1 LIG1 0.0346 32 C -4.3707 2.5001 5.0015 C.ar 1 LIG1 0.1562 33 C -6.0829 2.1779 -1.2032 C.3 1 LIG1 0.1072 34 H -0.4489 0.3496 0.6291 H 1 LIG1 0.0644 35 HA -1.6973 -2.1950 1.6938 H 1 LIG1 0.0622 36 H 2.8250 -1.7026 -0.7445 H 1 LIG1 0.0423 37 H 2.1303 -0.1006 -0.8620 H 1 LIG1 0.0423 38 H -2.4981 0.2973 2.9658 H 1 LIG1 0.1499 39 H 4.7752 -0.3160 1.9720 H 1 LIG1 0.0427 40 H 4.7324 -1.1239 0.4427 H 1 LIG1 0.0427 41 H 2.1655 1.2965 4.9096 H 1 LIG1 0.2954 42 H -5.2282 -0.6775 3.8036 H 1 LIG1 0.0716 43 H 7.5949 4.0604 -1.2398 H 1 LIG1 0.0474 44 H 6.1079 3.2938 -1.8328 H 1 LIG1 0.0474 45 H 6.1292 4.0777 -0.2390 H 1 LIG1 0.0474 46 H -5.9962 1.9831 -2.2720 H 1 LIG1 0.0687 47 H -7.1038 1.9387 -0.9010 H 1 LIG1 0.0687 48 H -5.9086 3.2430 -1.0416 H 1 LIG1 0.0687 49 H -4.2883 3.5168 6.8319 H 1 LIG1 0.1442 50 H -3.8666 4.4774 5.4655 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 1 9 5 41 1 10 6 25 2 11 7 26 2 12 8 11 1 13 8 33 1 14 9 18 1 15 9 20 am 16 9 21 1 17 10 26 am 18 10 38 1 19 10 19 1 20 11 27 2 21 12 15 ar 22 12 28 ar 23 12 31 1 24 13 29 ar 25 13 32 ar 26 14 16 ar 27 14 28 ar 28 15 16 ar 29 17 32 1 30 17 49 1 31 17 50 1 32 18 19 1 33 18 34 1 34 19 20 1 35 19 35 1 36 21 22 2 37 21 25 1 38 22 23 1 39 22 24 1 40 23 36 1 41 23 37 1 42 24 39 1 43 24 40 1 44 26 27 1 45 27 29 1 46 29 30 ar 47 30 42 1 48 31 43 1 49 31 44 1 50 31 45 1 51 33 46 1 52 33 47 1 53 33 48 1 @MOLECULE CEFMENOXIME 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.3638 -0.0426 4.6133 S.3 1 LIG1 -0.1311 2 S 4.8483 1.7062 1.3495 S.3 1 LIG1 -0.0801 3 S -3.5079 4.1350 3.3857 S.2 1 LIG1 -0.0604 4 O -0.6188 -2.4645 1.3005 O.2 1 LIG1 -0.2731 5 O 1.2101 -0.7052 -0.6050 O.3 1 LIG1 -0.4763 6 OXT 3.0650 -1.9388 -0.1813 O.2 1 LIG1 -0.2437 7 O -3.7551 -1.7389 3.1510 O.2 1 LIG1 -0.2683 8 O -6.0058 -1.2528 1.7859 O.2 1 LIG1 -0.3964 9 N 0.7482 -0.7270 2.1568 N.am 1 LIG1 -0.2490 10 N -2.2537 -0.0819 2.7994 N.am 1 LIG1 -0.2963 11 N -5.7308 0.1193 1.8740 N.2 1 LIG1 -0.0779 12 N 7.2700 2.5855 0.4286 N.ar 1 LIG1 -0.2233 13 N -4.0624 2.6893 1.2963 N.ar 1 LIG1 -0.2233 14 N 7.2936 0.4600 0.9533 N.ar 1 LIG1 -0.1015 15 N 8.5227 2.1326 0.1797 N.ar 1 LIG1 -0.0435 16 N 8.5306 0.8696 0.4931 N.ar 1 LIG1 -0.0222 17 N -3.5097 4.9669 0.7669 N.pl3 1 LIG1 -0.3375 18 C 0.1784 0.0718 3.2407 C.3 1 LIG1 0.1042 19 CA -1.0632 -0.8220 3.2005 C.3 1 LIG1 0.1286 20 C -0.3636 -1.5373 2.0387 C.2 1 LIG1 0.2440 21 CA 2.0295 -0.6963 1.5946 C.2 1 LIG1 0.1228 22 C 3.0650 -0.1899 2.3232 C.2 1 LIG1 -0.0211 23 C 2.8850 0.4118 3.7243 C.3 1 LIG1 0.0196 24 C 4.4978 -0.0151 1.8167 C.3 1 LIG1 0.0253 25 C 2.1906 -1.1744 0.2207 C.2 1 LIG1 0.3514 26 C -3.5000 -0.5867 2.7988 C.2 1 LIG1 0.2684 27 C -4.5717 0.4027 2.3268 C.2 1 LIG1 0.1897 28 C 6.5486 1.5580 0.8937 C.ar 1 LIG1 0.2094 29 C -4.1864 1.8339 2.3971 C.ar 1 LIG1 0.1067 30 C -3.9336 2.4584 3.5982 C.ar 1 LIG1 0.0067 31 C 6.9116 3.9687 0.1866 C.3 1 LIG1 0.0346 32 C -3.7092 3.9240 1.6536 C.ar 1 LIG1 0.1562 33 C -7.3161 -1.4003 1.2709 C.3 1 LIG1 0.1072 34 H -0.0031 1.1108 2.9580 H 1 LIG1 0.0644 35 HA -1.1825 -1.4177 4.1070 H 1 LIG1 0.0622 36 H 2.9106 1.4979 3.6355 H 1 LIG1 0.0423 37 H 3.7257 0.1279 4.3576 H 1 LIG1 0.0423 38 H -2.1214 0.8700 2.4890 H 1 LIG1 0.1499 39 H 5.1846 -0.3139 2.6092 H 1 LIG1 0.0427 40 H 4.7402 -0.6533 0.9721 H 1 LIG1 0.0427 41 H 1.2919 -1.0454 -1.4824 H 1 LIG1 0.2954 42 H -3.9694 2.0357 4.5919 H 1 LIG1 0.0716 43 H 7.7664 4.5242 -0.2014 H 1 LIG1 0.0474 44 H 6.1002 4.0147 -0.5400 H 1 LIG1 0.0474 45 H 6.5831 4.4299 1.1183 H 1 LIG1 0.0474 46 H -7.5585 -2.4599 1.1910 H 1 LIG1 0.0687 47 H -8.0548 -0.9364 1.9265 H 1 LIG1 0.0687 48 H -7.4033 -0.9608 0.2759 H 1 LIG1 0.0687 49 H -3.2965 5.8994 1.0903 H 1 LIG1 0.1442 50 H -3.6803 4.8513 -0.2216 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 1 9 5 41 1 10 6 25 2 11 7 26 2 12 8 11 1 13 8 33 1 14 9 18 1 15 9 20 am 16 9 21 1 17 10 26 am 18 10 38 1 19 10 19 1 20 11 27 2 21 12 15 ar 22 12 28 ar 23 12 31 1 24 13 29 ar 25 13 32 ar 26 14 16 ar 27 14 28 ar 28 15 16 ar 29 17 32 1 30 17 49 1 31 17 50 1 32 18 19 1 33 18 34 1 34 19 20 1 35 19 35 1 36 21 22 2 37 21 25 1 38 22 23 1 39 22 24 1 40 23 36 1 41 23 37 1 42 24 39 1 43 24 40 1 44 26 27 1 45 27 29 1 46 29 30 ar 47 30 42 1 48 31 43 1 49 31 44 1 50 31 45 1 51 33 46 1 52 33 47 1 53 33 48 1 @MOLECULE CEFMENOXIME 50 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1365 1.5247 3.0904 S.3 1 LIG1 -0.1311 2 S 5.1102 1.2260 2.0687 S.3 1 LIG1 -0.0801 3 S -3.6558 4.4059 2.2928 S.2 1 LIG1 -0.0604 4 O -0.8321 -1.6445 0.1387 O.2 1 LIG1 -0.2731 5 O 2.3538 -2.3609 0.3328 O.3 1 LIG1 -0.4763 6 OXT 2.8796 -0.6625 -1.0712 O.2 1 LIG1 -0.2437 7 O -3.8604 -1.8203 2.0622 O.2 1 LIG1 -0.2683 8 O -6.2958 -0.9278 2.7633 O.2 1 LIG1 -0.3964 9 N 0.6629 -0.6192 1.6637 N.am 1 LIG1 -0.2490 10 N -2.3324 -0.2444 2.6164 N.am 1 LIG1 -0.2963 11 N -5.8634 0.3739 2.4718 N.2 1 LIG1 -0.0779 12 N 7.6822 2.0618 1.6538 N.ar 1 LIG1 -0.2233 13 N -3.0928 2.1888 1.0622 N.ar 1 LIG1 -0.2233 14 N 6.3182 2.7311 0.0775 N.ar 1 LIG1 -0.1015 15 N 8.4215 2.7757 0.7707 N.ar 1 LIG1 -0.0435 16 N 7.6061 3.1706 -0.1634 N.ar 1 LIG1 -0.0222 17 N -1.8493 4.0754 0.2487 N.pl3 1 LIG1 -0.3375 18 C 0.1174 -0.2971 2.9814 C.3 1 LIG1 0.1042 19 CA -1.1440 -1.0867 2.6104 C.3 1 LIG1 0.1286 20 C -0.4999 -1.2195 1.2244 C.2 1 LIG1 0.2440 21 CA 1.8374 -0.1822 1.0421 C.2 1 LIG1 0.1228 22 C 2.4121 0.9864 1.4480 C.2 1 LIG1 -0.0211 23 C 1.8638 1.8287 2.6089 C.3 1 LIG1 0.0196 24 C 3.7347 1.5504 0.9256 C.3 1 LIG1 0.0253 25 C 2.4171 -1.0373 0.0038 C.2 1 LIG1 0.3514 26 C -3.5765 -0.6478 2.3104 C.2 1 LIG1 0.2684 27 C -4.6045 0.4894 2.2858 C.2 1 LIG1 0.1897 28 C 6.4181 2.0494 1.2131 C.ar 1 LIG1 0.2094 29 C -4.0451 1.8490 2.0355 C.ar 1 LIG1 0.1067 30 C -4.4666 2.9369 2.7670 C.ar 1 LIG1 0.0067 31 C 8.2865 1.4694 2.8304 C.3 1 LIG1 0.0346 32 C -2.7783 3.4831 1.0851 C.ar 1 LIG1 0.1562 33 C -7.7021 -0.8924 2.9215 C.3 1 LIG1 0.1072 34 H 0.6784 -0.7484 3.8012 H 1 LIG1 0.0644 35 HA -1.2434 -2.0173 3.1712 H 1 LIG1 0.0622 36 H 1.9476 2.8884 2.3668 H 1 LIG1 0.0423 37 H 2.4917 1.6551 3.4830 H 1 LIG1 0.0423 38 H -2.1820 0.7392 2.7931 H 1 LIG1 0.1499 39 H 4.0107 1.1767 -0.0555 H 1 LIG1 0.0427 40 H 3.6263 2.6281 0.8001 H 1 LIG1 0.0427 41 H 2.6920 -2.9139 -0.3544 H 1 LIG1 0.2954 42 H -5.1965 2.9622 3.5632 H 1 LIG1 0.0716 43 H 9.3546 1.6880 2.8644 H 1 LIG1 0.0474 44 H 7.8140 1.8722 3.7265 H 1 LIG1 0.0474 45 H 8.1470 0.3884 2.8084 H 1 LIG1 0.0474 46 H -8.0679 -1.8935 3.1495 H 1 LIG1 0.0687 47 H -7.9930 -0.2346 3.7421 H 1 LIG1 0.0687 48 H -8.1958 -0.5555 2.0085 H 1 LIG1 0.0687 49 H -1.6661 5.0678 0.2821 H 1 LIG1 0.1442 50 H -1.3717 3.5427 -0.4638 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 1 9 5 41 1 10 6 25 2 11 7 26 2 12 8 11 1 13 8 33 1 14 9 18 1 15 9 20 am 16 9 21 1 17 10 26 am 18 10 38 1 19 10 19 1 20 11 27 2 21 12 15 ar 22 12 28 ar 23 12 31 1 24 13 29 ar 25 13 32 ar 26 14 16 ar 27 14 28 ar 28 15 16 ar 29 17 32 1 30 17 49 1 31 17 50 1 32 18 19 1 33 18 34 1 34 19 20 1 35 19 35 1 36 21 22 2 37 21 25 1 38 22 23 1 39 22 24 1 40 23 36 1 41 23 37 1 42 24 39 1 43 24 40 1 44 26 27 1 45 27 29 1 46 29 30 ar 47 30 42 1 48 31 43 1 49 31 44 1 50 31 45 1 51 33 46 1 52 33 47 1 53 33 48 1 @MOLECULE CEFTAZIDIME 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0974 0.7639 0.9705 S.3 1 LIG1 -0.1309 2 S -3.7702 2.5708 5.4904 S.2 1 LIG1 -0.0604 3 O 1.0828 -1.1419 4.7689 O.2 1 LIG1 -0.2731 4 O 3.9936 -1.5125 3.3588 O.3 1 LIG1 -0.4762 5 OXT 4.5589 0.6456 3.7531 O.2 1 LIG1 -0.2437 6 O -2.8182 -2.0951 1.4509 O.2 1 LIG1 -0.2683 7 O -5.3686 -2.1879 2.2642 O.2 1 LIG1 -0.3756 8 O -6.8137 -1.4325 -0.0042 O.3 1 LIG1 -0.4778 9 O -8.4841 -0.8964 1.4767 O.2 1 LIG1 -0.2464 10 N 1.5203 -0.6257 2.4971 N.am 1 LIG1 -0.2488 11 N -1.5883 -1.0680 3.0483 N.am 1 LIG1 -0.2963 12 N 4.5124 1.6007 -0.2154 N.ar 1 LIG1 -0.1998 13 N -5.1710 -0.9421 2.8960 N.2 1 LIG1 -0.0766 14 N -2.7387 1.6891 3.2759 N.ar 1 LIG1 -0.2233 15 N -1.8641 3.8198 3.9547 N.pl3 1 LIG1 -0.3375 16 C 0.4238 -0.8809 1.5632 C.3 1 LIG1 0.1042 17 CA -0.2978 -1.6405 2.6866 C.3 1 LIG1 0.1286 18 C 0.8372 -1.1399 3.5818 C.2 1 LIG1 0.2440 19 CA 2.6767 0.1475 2.3433 C.2 1 LIG1 0.1280 20 C 2.7021 1.1313 1.3978 C.2 1 LIG1 0.0330 21 C 1.5208 1.4119 0.4567 C.3 1 LIG1 0.0248 22 C 3.9117 2.0173 1.0680 C.3 1 LIG1 0.1749 23 C 3.8243 -0.1675 3.1976 C.2 1 LIG1 0.3516 24 C -2.7420 -1.3248 2.4092 C.2 1 LIG1 0.2684 25 C -3.9513 -0.5716 2.9746 C.2 1 LIG1 0.1898 26 C 4.2535 2.3142 -1.3416 C.ar 1 LIG1 0.1715 27 C 5.3195 0.5096 -0.2381 C.ar 1 LIG1 0.1715 28 C -3.6430 0.6996 3.6898 C.ar 1 LIG1 0.1067 29 C 4.8166 1.9313 -2.5762 C.ar 1 LIG1 0.0021 30 C 5.9104 0.0805 -1.4439 C.ar 1 LIG1 0.0021 31 C 5.6551 0.8004 -2.6276 C.ar 1 LIG1 -0.0506 32 C -6.7636 -2.5047 2.1604 C.3 1 LIG1 0.2281 33 C -4.2941 1.0333 4.8568 C.ar 1 LIG1 0.0067 34 C -6.7992 -3.9229 1.5607 C.3 1 LIG1 -0.0119 35 C -7.4378 -2.5269 3.5544 C.3 1 LIG1 -0.0119 36 C -7.4624 -1.5196 1.1937 C.2 1 LIG1 0.3512 37 C -2.6859 2.7194 4.1186 C.ar 1 LIG1 0.1562 38 H 0.7082 -1.5265 0.7309 H 1 LIG1 0.0644 39 HA -0.3110 -2.7207 2.5321 H 1 LIG1 0.0622 40 H 1.7514 0.9894 -0.5213 H 1 LIG1 0.0425 41 H 1.4073 2.4874 0.3190 H 1 LIG1 0.0425 42 H -1.5988 -0.4107 3.8154 H 1 LIG1 0.1499 43 H 3.6003 3.0596 0.9862 H 1 LIG1 0.1083 44 H 4.7128 2.0094 1.8017 H 1 LIG1 0.1083 45 H 3.6003 3.1684 -1.2375 H 1 LIG1 0.1376 46 H 5.4742 0.0040 0.7040 H 1 LIG1 0.1376 47 H 4.6078 2.4979 -3.4723 H 1 LIG1 0.0677 48 H 6.5515 -0.7892 -1.4604 H 1 LIG1 0.0677 49 H 6.0973 0.4894 -3.5632 H 1 LIG1 0.0621 50 H -5.0466 0.4661 5.3855 H 1 LIG1 0.0716 51 H -7.8226 -4.2662 1.4040 H 1 LIG1 0.0274 52 H -6.2817 -3.9711 0.6017 H 1 LIG1 0.0274 53 H -6.3110 -4.6381 2.2234 H 1 LIG1 0.0274 54 H -8.4551 -2.9155 3.4947 H 1 LIG1 0.0274 55 H -6.8845 -3.1645 4.2443 H 1 LIG1 0.0274 56 H -7.4994 -1.5348 4.0034 H 1 LIG1 0.0274 57 H -1.9179 4.6111 4.5798 H 1 LIG1 0.1442 58 H -1.3064 3.9318 3.1205 H 1 LIG1 0.1442 59 H -7.2371 -0.8299 -0.5951 H 1 LIG1 0.2952 60 H 4.7048 -1.7156 3.9469 H 1 LIG1 0.2954 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 1 7 4 60 1 8 5 23 2 9 6 24 2 10 7 13 1 11 7 32 1 12 8 36 1 13 8 59 1 14 9 36 2 15 10 16 1 16 10 18 am 17 10 19 1 18 11 17 1 19 11 24 am 20 11 42 1 21 12 22 1 22 12 26 ar 23 12 27 ar 24 13 25 2 25 14 28 ar 26 14 37 ar 27 15 37 1 28 15 57 1 29 15 58 1 30 16 17 1 31 16 38 1 32 17 18 1 33 17 39 1 34 19 20 2 35 19 23 1 36 20 21 1 37 20 22 1 38 21 40 1 39 21 41 1 40 22 43 1 41 22 44 1 42 24 25 1 43 25 28 1 44 26 29 ar 45 26 45 1 46 27 30 ar 47 27 46 1 48 28 33 ar 49 29 31 ar 50 29 47 1 51 30 31 ar 52 30 48 1 53 31 49 1 54 32 34 1 55 32 35 1 56 32 36 1 57 33 50 1 58 34 51 1 59 34 52 1 60 34 53 1 61 35 54 1 62 35 55 1 63 35 56 1 @MOLECULE CEFTAZIDIME 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.9274 -2.4027 2.2760 S.3 1 LIG1 -0.1309 2 S -3.9258 1.9203 6.4894 S.2 1 LIG1 -0.0604 3 O 1.1643 0.9450 5.2761 O.2 1 LIG1 -0.2731 4 O 2.0517 2.8256 2.9179 O.3 1 LIG1 -0.4762 5 OXT 4.2634 2.3962 3.1775 O.2 1 LIG1 -0.2437 6 O -2.1151 -2.5704 3.1511 O.2 1 LIG1 -0.2683 7 O -4.4737 -2.2065 1.9476 O.2 1 LIG1 -0.3756 8 O -4.8835 -1.0502 -0.5599 O.3 1 LIG1 -0.4778 9 O -7.0790 -0.8757 0.0880 O.2 1 LIG1 -0.2464 10 N 1.6458 0.0601 3.1286 N.am 1 LIG1 -0.2488 11 N -1.3209 -0.5955 3.9187 N.am 1 LIG1 -0.2963 12 N 4.3397 0.6487 -0.5775 N.ar 1 LIG1 -0.1998 13 N -4.7032 -1.1032 2.7961 N.2 1 LIG1 -0.0766 14 N -4.1281 1.7417 3.9029 N.ar 1 LIG1 -0.2233 15 N -4.4752 3.9669 4.7402 N.pl3 1 LIG1 -0.3375 16 C 0.7949 -1.0403 2.6785 C.3 1 LIG1 0.1042 17 CA 0.0772 -0.9911 4.0313 C.3 1 LIG1 0.1286 18 C 1.0009 0.1880 4.3436 C.2 1 LIG1 0.2440 19 CA 2.7767 0.6267 2.5285 C.2 1 LIG1 0.1280 20 C 3.4825 -0.1000 1.6147 C.2 1 LIG1 0.0330 21 C 3.0704 -1.5136 1.1768 C.3 1 LIG1 0.0248 22 C 4.7032 0.4065 0.8334 C.3 1 LIG1 0.1749 23 C 3.1365 1.9978 2.8928 C.2 1 LIG1 0.3516 24 C -2.3082 -1.4039 3.4959 C.2 1 LIG1 0.2684 25 C -3.6911 -0.7437 3.4839 C.2 1 LIG1 0.1898 26 C 4.6943 -0.2545 -1.5278 C.ar 1 LIG1 0.1715 27 C 3.6589 1.7796 -0.8940 C.ar 1 LIG1 0.1715 28 C -3.8328 0.4499 4.3536 C.ar 1 LIG1 0.1067 29 C 4.3548 -0.0410 -2.8795 C.ar 1 LIG1 0.0021 30 C 3.2931 2.0457 -2.2291 C.ar 1 LIG1 0.0021 31 C 3.6453 1.1233 -3.2341 C.ar 1 LIG1 -0.0506 32 C -5.6457 -2.5339 1.1884 C.3 1 LIG1 0.2281 33 C -3.7057 0.3709 5.7225 C.ar 1 LIG1 0.0067 34 C -5.2632 -3.8055 0.4082 C.3 1 LIG1 -0.0119 35 C -6.8435 -2.8504 2.1174 C.3 1 LIG1 -0.0119 36 C -5.9697 -1.3965 0.1911 C.2 1 LIG1 0.3512 37 C -4.2042 2.6202 4.9027 C.ar 1 LIG1 0.1562 38 H 0.1691 -0.7767 1.8234 H 1 LIG1 0.0644 39 HA 0.2466 -1.8794 4.6417 H 1 LIG1 0.0622 40 H 3.9581 -2.1361 1.0624 H 1 LIG1 0.0425 41 H 2.6010 -1.4471 0.1952 H 1 LIG1 0.0425 42 H -1.5521 0.3511 4.1859 H 1 LIG1 0.1499 43 H 5.1426 1.3298 1.2017 H 1 LIG1 0.1083 44 H 5.5020 -0.3356 0.8672 H 1 LIG1 0.1083 45 H 5.2335 -1.1285 -1.1921 H 1 LIG1 0.1376 46 H 3.4207 2.4441 -0.0761 H 1 LIG1 0.1376 47 H 4.6348 -0.7614 -3.6346 H 1 LIG1 0.0677 48 H 2.7498 2.9457 -2.4791 H 1 LIG1 0.0677 49 H 3.3751 1.3069 -4.2641 H 1 LIG1 0.0621 50 H -3.4940 -0.5005 6.3253 H 1 LIG1 0.0716 51 H -6.0773 -4.1406 -0.2358 H 1 LIG1 0.0274 52 H -4.3856 -3.6478 -0.2200 H 1 LIG1 0.0274 53 H -5.0258 -4.6232 1.0894 H 1 LIG1 0.0274 54 H -7.6875 -3.2473 1.5521 H 1 LIG1 0.0274 55 H -6.5704 -3.5965 2.8640 H 1 LIG1 0.0274 56 H -7.2009 -1.9689 2.6511 H 1 LIG1 0.0274 57 H -4.5975 4.5766 5.5358 H 1 LIG1 0.1442 58 H -4.7099 4.3444 3.8336 H 1 LIG1 0.1442 59 H -5.0807 -0.3554 -1.1682 H 1 LIG1 0.2952 60 H 2.2752 3.6999 3.1981 H 1 LIG1 0.2954 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 1 7 4 60 1 8 5 23 2 9 6 24 2 10 7 13 1 11 7 32 1 12 8 36 1 13 8 59 1 14 9 36 2 15 10 16 1 16 10 18 am 17 10 19 1 18 11 17 1 19 11 24 am 20 11 42 1 21 12 22 1 22 12 26 ar 23 12 27 ar 24 13 25 2 25 14 28 ar 26 14 37 ar 27 15 37 1 28 15 57 1 29 15 58 1 30 16 17 1 31 16 38 1 32 17 18 1 33 17 39 1 34 19 20 2 35 19 23 1 36 20 21 1 37 20 22 1 38 21 40 1 39 21 41 1 40 22 43 1 41 22 44 1 42 24 25 1 43 25 28 1 44 26 29 ar 45 26 45 1 46 27 30 ar 47 27 46 1 48 28 33 ar 49 29 31 ar 50 29 47 1 51 30 31 ar 52 30 48 1 53 31 49 1 54 32 34 1 55 32 35 1 56 32 36 1 57 33 50 1 58 34 51 1 59 34 52 1 60 34 53 1 61 35 54 1 62 35 55 1 63 35 56 1 @MOLECULE CEFTAZIDIME 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.9819 2.8846 2.8040 S.3 1 LIG1 -0.1309 2 S -4.8298 4.1403 2.7695 S.2 1 LIG1 -0.0604 3 O 0.5970 -0.6616 5.2707 O.2 1 LIG1 -0.2731 4 O 1.7477 -2.3708 2.8681 O.3 1 LIG1 -0.4762 5 OXT 3.9048 -2.1337 3.5265 O.2 1 LIG1 -0.2437 6 O -1.4465 -0.5588 2.1677 O.2 1 LIG1 -0.2683 7 O -3.7623 -1.9217 2.2454 O.2 1 LIG1 -0.3756 8 O -4.3073 -2.4650 -0.4388 O.3 1 LIG1 -0.4778 9 O -6.4834 -2.7094 0.2505 O.2 1 LIG1 -0.2464 10 N 1.4538 0.3719 3.3139 N.am 1 LIG1 -0.2488 11 N -1.6215 1.1598 3.6570 N.am 1 LIG1 -0.2963 12 N 4.7237 -0.0136 0.0858 N.ar 1 LIG1 -0.1998 13 N -4.4258 -0.6888 2.4200 N.2 1 LIG1 -0.0766 14 N -5.2795 1.8494 3.9139 N.ar 1 LIG1 -0.2233 15 N -6.6355 3.6350 4.7778 N.pl3 1 LIG1 -0.3375 16 C 0.7404 1.5582 2.8369 C.3 1 LIG1 0.1042 17 CA -0.2200 1.4108 4.0240 C.3 1 LIG1 0.1286 18 C 0.6102 0.1720 4.3907 C.2 1 LIG1 0.2440 19 CA 2.6457 -0.2016 2.8583 C.2 1 LIG1 0.1280 20 C 3.5359 0.5700 2.1707 C.2 1 LIG1 0.0330 21 C 3.2750 2.0471 1.8370 C.3 1 LIG1 0.0248 22 C 4.8500 0.0695 1.5551 C.3 1 LIG1 0.1749 23 C 2.8648 -1.6261 3.1134 C.2 1 LIG1 0.3516 24 C -2.1304 0.2420 2.8070 C.2 1 LIG1 0.2684 25 C -3.6562 0.2893 2.6988 C.2 1 LIG1 0.1898 26 C 5.2733 0.9547 -0.6918 C.ar 1 LIG1 0.1715 27 C 4.0604 -1.0663 -0.4569 C.ar 1 LIG1 0.1715 28 C -4.2751 1.6119 2.9680 C.ar 1 LIG1 0.1067 29 C 5.1619 0.8936 -2.0960 C.ar 1 LIG1 0.0021 30 C 3.9178 -1.1797 -1.8548 C.ar 1 LIG1 0.0021 31 C 4.4753 -0.1869 -2.6843 C.ar 1 LIG1 -0.0506 32 C -4.6822 -2.9648 1.8952 C.3 1 LIG1 0.2281 33 C -3.9302 2.7391 2.2548 C.ar 1 LIG1 0.0067 34 C -3.8251 -4.2439 1.8551 C.3 1 LIG1 -0.0119 35 C -5.7829 -3.1256 2.9725 C.3 1 LIG1 -0.0119 36 C -5.2776 -2.7004 0.4922 C.2 1 LIG1 0.3512 37 C -5.6663 3.1249 3.9328 C.ar 1 LIG1 0.1562 38 H 0.2870 1.4249 1.8536 H 1 LIG1 0.0644 39 HA -0.1146 2.2322 4.7333 H 1 LIG1 0.0622 40 H 2.9979 2.1181 0.7851 H 1 LIG1 0.0425 41 H 4.1944 2.6195 1.9620 H 1 LIG1 0.0425 42 H -2.2934 1.7531 4.1225 H 1 LIG1 0.1499 43 H 5.6621 0.7558 1.7991 H 1 LIG1 0.1083 44 H 5.1803 -0.9092 1.8930 H 1 LIG1 0.1083 45 H 5.7832 1.7587 -0.1810 H 1 LIG1 0.1376 46 H 3.6578 -1.7918 0.2350 H 1 LIG1 0.1376 47 H 5.5971 1.6659 -2.7139 H 1 LIG1 0.0677 48 H 3.3879 -2.0175 -2.2849 H 1 LIG1 0.0677 49 H 4.3780 -0.2535 -3.7584 H 1 LIG1 0.0621 50 H -3.2037 2.8319 1.4606 H 1 LIG1 0.0716 51 H -4.4166 -5.1137 1.5664 H 1 LIG1 0.0274 52 H -2.9972 -4.1557 1.1505 H 1 LIG1 0.0274 53 H -3.3912 -4.4523 2.8335 H 1 LIG1 0.0274 54 H -6.3894 -4.0130 2.7880 H 1 LIG1 0.0274 55 H -5.3439 -3.2303 3.9650 H 1 LIG1 0.0274 56 H -6.4628 -2.2733 3.0038 H 1 LIG1 0.0274 57 H -6.9332 4.5979 4.7172 H 1 LIG1 0.1442 58 H -7.1498 3.0338 5.4054 H 1 LIG1 0.1442 59 H -4.6697 -2.3026 -1.2956 H 1 LIG1 0.2952 60 H 1.8698 -3.2838 3.0781 H 1 LIG1 0.2954 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 1 7 4 60 1 8 5 23 2 9 6 24 2 10 7 13 1 11 7 32 1 12 8 36 1 13 8 59 1 14 9 36 2 15 10 16 1 16 10 18 am 17 10 19 1 18 11 17 1 19 11 24 am 20 11 42 1 21 12 22 1 22 12 26 ar 23 12 27 ar 24 13 25 2 25 14 28 ar 26 14 37 ar 27 15 37 1 28 15 57 1 29 15 58 1 30 16 17 1 31 16 38 1 32 17 18 1 33 17 39 1 34 19 20 2 35 19 23 1 36 20 21 1 37 20 22 1 38 21 40 1 39 21 41 1 40 22 43 1 41 22 44 1 42 24 25 1 43 25 28 1 44 26 29 ar 45 26 45 1 46 27 30 ar 47 27 46 1 48 28 33 ar 49 29 31 ar 50 29 47 1 51 30 31 ar 52 30 48 1 53 31 49 1 54 32 34 1 55 32 35 1 56 32 36 1 57 33 50 1 58 34 51 1 59 34 52 1 60 34 53 1 61 35 54 1 62 35 55 1 63 35 56 1 @MOLECULE CEFTAZIDIME 60 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1786 0.5916 0.5294 S.3 1 LIG1 -0.1309 2 S -6.5398 3.9085 5.0065 S.2 1 LIG1 -0.0604 3 O 0.3740 -0.5403 4.7940 O.2 1 LIG1 -0.2731 4 O 3.5268 -0.5928 4.0736 O.3 1 LIG1 -0.4762 5 OXT 3.3569 -2.6295 3.0951 O.2 1 LIG1 -0.2437 6 O -2.4335 2.0051 5.1420 O.2 1 LIG1 -0.2683 7 O -3.2931 -0.7341 2.4246 O.2 1 LIG1 -0.3756 8 O -3.4278 -0.3950 -0.3335 O.3 1 LIG1 -0.4778 9 O -5.3861 -1.5861 -0.2090 O.2 1 LIG1 -0.2464 10 N 1.2379 0.1543 2.6997 N.am 1 LIG1 -0.2488 11 N -1.6931 1.2541 3.1355 N.am 1 LIG1 -0.2963 12 N 4.2015 -1.1039 -0.6061 N.ar 1 LIG1 -0.1998 13 N -4.3693 0.0764 2.8473 N.2 1 LIG1 -0.0766 14 N -6.3640 1.3401 4.6558 N.ar 1 LIG1 -0.2233 15 N -8.4464 2.0335 5.6333 N.pl3 1 LIG1 -0.3375 16 C 0.5457 1.2715 2.0578 C.3 1 LIG1 0.1042 17 CA -0.2663 1.4589 3.3449 C.3 1 LIG1 0.1286 18 C 0.4478 0.1933 3.8317 C.2 1 LIG1 0.2440 19 CA 2.1548 -0.7632 2.1744 C.2 1 LIG1 0.1280 20 C 2.1935 -0.9738 0.8267 C.2 1 LIG1 0.0330 21 C 1.2967 -0.2133 -0.1620 C.3 1 LIG1 0.0248 22 C 3.1782 -1.9010 0.1002 C.3 1 LIG1 0.1749 23 C 3.0555 -1.4386 3.1114 C.2 1 LIG1 0.3516 24 C -2.6498 1.4849 4.0467 C.2 1 LIG1 0.2684 25 C -4.0499 1.0545 3.6081 C.2 1 LIG1 0.1898 26 C 4.0983 -0.9143 -1.9469 C.ar 1 LIG1 0.1715 27 C 5.2318 -0.5804 0.1060 C.ar 1 LIG1 0.1715 28 C -5.1460 1.8651 4.2026 C.ar 1 LIG1 0.1067 29 C 5.0645 -0.1554 -2.6385 C.ar 1 LIG1 0.0021 30 C 6.2274 0.1866 -0.5325 C.ar 1 LIG1 0.0021 31 C 6.1420 0.4020 -1.9221 C.ar 1 LIG1 -0.0506 32 C -3.7419 -1.8140 1.5957 C.3 1 LIG1 0.2281 33 C -5.0927 3.2398 4.3016 C.ar 1 LIG1 0.0067 34 C -2.4742 -2.6457 1.3229 C.3 1 LIG1 -0.0119 35 C -4.7775 -2.6940 2.3373 C.3 1 LIG1 -0.0119 36 C -4.2957 -1.2653 0.2601 C.2 1 LIG1 0.3512 37 C -7.1875 2.2813 5.1158 C.ar 1 LIG1 0.1562 38 H 1.2018 2.1161 1.8417 H 1 LIG1 0.0644 39 HA -0.0085 2.3755 3.8778 H 1 LIG1 0.0622 40 H 0.9551 -0.8912 -0.9445 H 1 LIG1 0.0425 41 H 1.8962 0.5563 -0.6485 H 1 LIG1 0.0425 42 H -1.9705 0.8068 2.2717 H 1 LIG1 0.1499 43 H 3.7150 -2.6025 0.7329 H 1 LIG1 0.1083 44 H 2.6462 -2.5129 -0.6296 H 1 LIG1 0.1083 45 H 3.2477 -1.3641 -2.4383 H 1 LIG1 0.1376 46 H 5.2377 -0.7841 1.1670 H 1 LIG1 0.1376 47 H 4.9802 -0.0027 -3.7049 H 1 LIG1 0.0677 48 H 7.0460 0.6038 0.0362 H 1 LIG1 0.0677 49 H 6.8939 0.9868 -2.4322 H 1 LIG1 0.0621 50 H -4.2908 3.9019 4.0090 H 1 LIG1 0.0716 51 H -2.6879 -3.5023 0.6825 H 1 LIG1 0.0274 52 H -1.6957 -2.0559 0.8382 H 1 LIG1 0.0274 53 H -2.0521 -3.0280 2.2528 H 1 LIG1 0.0274 54 H -5.0046 -3.5985 1.7719 H 1 LIG1 0.0274 55 H -4.3985 -3.0039 3.3114 H 1 LIG1 0.0274 56 H -5.7218 -2.1742 2.5040 H 1 LIG1 0.0274 57 H -9.0335 2.7802 5.9757 H 1 LIG1 0.1442 58 H -8.8116 1.0942 5.6953 H 1 LIG1 0.1442 59 H -3.7652 -0.0587 -1.1489 H 1 LIG1 0.2952 60 H 4.0686 -1.0378 4.7071 H 1 LIG1 0.2954 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 1 7 4 60 1 8 5 23 2 9 6 24 2 10 7 13 1 11 7 32 1 12 8 36 1 13 8 59 1 14 9 36 2 15 10 16 1 16 10 18 am 17 10 19 1 18 11 17 1 19 11 24 am 20 11 42 1 21 12 22 1 22 12 26 ar 23 12 27 ar 24 13 25 2 25 14 28 ar 26 14 37 ar 27 15 37 1 28 15 57 1 29 15 58 1 30 16 17 1 31 16 38 1 32 17 18 1 33 17 39 1 34 19 20 2 35 19 23 1 36 20 21 1 37 20 22 1 38 21 40 1 39 21 41 1 40 22 43 1 41 22 44 1 42 24 25 1 43 25 28 1 44 26 29 ar 45 26 45 1 46 27 30 ar 47 27 46 1 48 28 33 ar 49 29 31 ar 50 29 47 1 51 30 31 ar 52 30 48 1 53 31 49 1 54 32 34 1 55 32 35 1 56 32 36 1 57 33 50 1 58 34 51 1 59 34 52 1 60 34 53 1 61 35 54 1 62 35 55 1 63 35 56 1 @MOLECULE AZTREONAM 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -3.8854 7.7268 4.2579 S.O2 1 LIG1 0.1688 2 S -6.0108 2.8702 7.7207 S.2 1 LIG1 -0.0604 3 O -1.9156 6.6292 6.7415 O.2 1 LIG1 -0.2718 4 O -2.9346 9.0547 3.8674 O.3 1 LIG1 -0.2376 5 O -4.6594 7.4168 3.0466 O.2 1 LIG1 -0.1264 6 O -4.5945 8.0808 5.4967 O.2 1 LIG1 -0.1264 7 O -1.4034 2.0434 4.2340 O.2 1 LIG1 -0.2683 8 O -1.2131 -0.3220 5.4981 O.2 1 LIG1 -0.3756 9 O -3.1694 -2.6515 5.5356 O.3 1 LIG1 -0.4778 10 O -1.7876 -3.0693 3.7584 O.2 1 LIG1 -0.2464 11 N -2.8512 6.4027 4.5850 N.am 1 LIG1 -0.1456 12 N -2.1122 3.5941 5.7257 N.am 1 LIG1 -0.2969 13 N -2.3151 0.0588 6.2902 N.2 1 LIG1 -0.0766 14 N -3.8127 1.6758 8.4298 N.ar 1 LIG1 -0.2233 15 N -5.2398 2.2349 10.2801 N.pl3 1 LIG1 -0.3375 16 C -2.5202 5.1769 3.8421 C.3 1 LIG1 0.0749 17 C -1.6228 4.7719 5.0214 C.3 1 LIG1 0.1216 18 C -2.0931 6.0710 5.6806 C.2 1 LIG1 0.2586 19 C -1.8850 5.5295 2.4992 C.3 1 LIG1 -0.0424 20 C -1.9832 2.3320 5.2818 C.2 1 LIG1 0.2684 21 C -2.6400 1.2877 6.1884 C.2 1 LIG1 0.1898 22 C -0.9236 -1.7230 5.6190 C.3 1 LIG1 0.2281 23 C -3.7523 1.7887 7.0358 C.ar 1 LIG1 0.1067 24 C 0.4471 -1.8599 4.9261 C.3 1 LIG1 -0.0119 25 C -0.7803 -2.1751 7.0943 C.3 1 LIG1 -0.0119 26 C -4.8679 2.3907 6.4958 C.ar 1 LIG1 0.0067 27 C -1.9874 -2.5570 4.8589 C.2 1 LIG1 0.3512 28 C -4.9295 2.2020 8.9325 C.ar 1 LIG1 0.1562 29 H -3.3898 4.5252 3.7334 H 1 LIG1 0.0540 30 H -0.5612 4.7407 4.7713 H 1 LIG1 0.0614 31 H -1.5512 4.6306 1.9806 H 1 LIG1 0.0249 32 H -2.5908 6.0392 1.8432 H 1 LIG1 0.0249 33 H -1.0163 6.1779 2.6195 H 1 LIG1 0.0249 34 H -2.5920 3.7514 6.6008 H 1 LIG1 0.1499 35 H 0.7951 -2.8937 4.9227 H 1 LIG1 0.0274 36 H 0.4112 -1.5163 3.8911 H 1 LIG1 0.0274 37 H 1.2034 -1.2618 5.4354 H 1 LIG1 0.0274 38 H -0.4417 -3.2099 7.1556 H 1 LIG1 0.0274 39 H -0.0488 -1.5605 7.6195 H 1 LIG1 0.0274 40 H -1.7153 -2.1114 7.6518 H 1 LIG1 0.0274 41 H -5.0852 2.5859 5.4556 H 1 LIG1 0.0716 42 H -6.1084 2.6277 10.6129 H 1 LIG1 0.1442 43 H -4.6230 1.8305 10.9698 H 1 LIG1 0.1442 44 H -3.8118 -3.1538 5.0594 H 1 LIG1 0.2952 45 H -2.5984 8.9545 2.9908 H 1 LIG1 0.2463 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 26 ar 6 2 28 ar 7 3 18 2 8 4 45 1 9 7 20 2 10 8 13 1 11 8 22 1 12 9 27 1 13 9 44 1 14 10 27 2 15 11 16 1 16 11 18 am 17 12 17 1 18 12 20 am 19 12 34 1 20 13 21 2 21 14 23 ar 22 14 28 ar 23 15 28 1 24 15 42 1 25 15 43 1 26 16 17 1 27 16 19 1 28 16 29 1 29 17 18 1 30 17 30 1 31 19 31 1 32 19 32 1 33 19 33 1 34 20 21 1 35 21 23 1 36 22 24 1 37 22 25 1 38 22 27 1 39 23 26 ar 40 24 35 1 41 24 36 1 42 24 37 1 43 25 38 1 44 25 39 1 45 25 40 1 46 26 41 1 @MOLECULE AZTREONAM 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -3.8549 7.4471 3.4416 S.O2 1 LIG1 0.1688 2 S -4.3796 2.9620 10.0072 S.2 1 LIG1 -0.0604 3 O -3.3588 6.7939 6.6953 O.2 1 LIG1 -0.2718 4 O -3.2794 7.3516 1.8669 O.3 1 LIG1 -0.2376 5 O -5.2445 6.9691 3.3906 O.2 1 LIG1 -0.1264 6 O -3.5708 8.8170 3.8948 O.2 1 LIG1 -0.1264 7 O -0.4208 2.6093 5.6992 O.2 1 LIG1 -0.2683 8 O -1.0843 0.0141 5.7016 O.2 1 LIG1 -0.3756 9 O -2.6857 -1.1992 3.7687 O.3 1 LIG1 -0.4778 10 O -2.8910 -2.9152 5.2801 O.2 1 LIG1 -0.2464 11 N -2.9532 6.3624 4.4080 N.am 1 LIG1 -0.1456 12 N -2.2514 3.8410 6.2071 N.am 1 LIG1 -0.2969 13 N -2.0346 0.2927 6.7062 N.2 1 LIG1 -0.0766 14 N -4.6171 1.5297 7.8499 N.ar 1 LIG1 -0.2233 15 N -6.6754 1.7841 9.0630 N.pl3 1 LIG1 -0.3375 16 C -2.1165 5.1943 4.0950 C.3 1 LIG1 0.0749 17 C -1.8103 5.0905 5.5996 C.3 1 LIG1 0.1216 18 C -2.8337 6.2164 5.7681 C.2 1 LIG1 0.2586 19 C -2.9425 4.1370 3.3554 C.3 1 LIG1 -0.0424 20 C -1.5360 2.7032 6.2135 C.2 1 LIG1 0.2684 21 C -2.2369 1.5349 6.9129 C.2 1 LIG1 0.1898 22 C -0.9746 -1.3958 5.4632 C.3 1 LIG1 0.2281 23 C -3.2727 1.9155 7.9058 C.ar 1 LIG1 0.1067 24 C 0.1653 -1.5307 4.4362 C.3 1 LIG1 -0.0119 25 C -0.5848 -2.1539 6.7559 C.3 1 LIG1 -0.0119 26 C -2.9758 2.6771 9.0145 C.ar 1 LIG1 0.0067 27 C -2.2873 -1.9349 4.8476 C.2 1 LIG1 0.3512 28 C -5.3227 2.0052 8.8759 C.ar 1 LIG1 0.1562 29 H -1.2194 5.4760 3.5411 H 1 LIG1 0.0540 30 H -0.7863 5.3748 5.8480 H 1 LIG1 0.0614 31 H -2.3654 3.2242 3.2059 H 1 LIG1 0.0249 32 H -3.8468 3.8671 3.9024 H 1 LIG1 0.0249 33 H -3.2499 4.4897 2.3709 H 1 LIG1 0.0249 34 H -3.1598 3.8432 6.6494 H 1 LIG1 0.1499 35 H 0.3267 -2.5711 4.1511 H 1 LIG1 0.0274 36 H -0.0389 -0.9644 3.5266 H 1 LIG1 0.0274 37 H 1.1032 -1.1529 4.8442 H 1 LIG1 0.0274 38 H -0.3503 -3.1981 6.5459 H 1 LIG1 0.0274 39 H 0.2961 -1.7077 7.2181 H 1 LIG1 0.0274 40 H -1.3831 -2.1476 7.4990 H 1 LIG1 0.0274 41 H -2.0210 3.0904 9.3058 H 1 LIG1 0.0716 42 H -7.1596 2.1345 9.8769 H 1 LIG1 0.1442 43 H -7.2027 1.2008 8.4296 H 1 LIG1 0.1442 44 H -3.4877 -1.5267 3.3929 H 1 LIG1 0.2952 45 H -3.6118 6.5685 1.4573 H 1 LIG1 0.2463 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 26 ar 6 2 28 ar 7 3 18 2 8 4 45 1 9 7 20 2 10 8 13 1 11 8 22 1 12 9 27 1 13 9 44 1 14 10 27 2 15 11 16 1 16 11 18 am 17 12 17 1 18 12 20 am 19 12 34 1 20 13 21 2 21 14 23 ar 22 14 28 ar 23 15 28 1 24 15 42 1 25 15 43 1 26 16 17 1 27 16 19 1 28 16 29 1 29 17 18 1 30 17 30 1 31 19 31 1 32 19 32 1 33 19 33 1 34 20 21 1 35 21 23 1 36 22 24 1 37 22 25 1 38 22 27 1 39 23 26 ar 40 24 35 1 41 24 36 1 42 24 37 1 43 25 38 1 44 25 39 1 45 25 40 1 46 26 41 1 @MOLECULE AZTREONAM 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.5393 7.2963 3.0485 S.O2 1 LIG1 0.1688 2 S -6.7728 1.7945 8.0050 S.2 1 LIG1 -0.0604 3 O -0.6546 5.8406 5.3986 O.2 1 LIG1 -0.2718 4 O -2.0083 6.2132 1.8804 O.3 1 LIG1 -0.2376 5 O -3.8525 7.7764 2.5923 O.2 1 LIG1 -0.1264 6 O -1.4438 8.2595 3.2349 O.2 1 LIG1 -0.1264 7 O -2.1066 2.9837 4.7759 O.2 1 LIG1 -0.2683 8 O -1.1994 0.5941 5.6378 O.2 1 LIG1 -0.3756 9 O -1.7713 -1.0552 3.4598 O.3 1 LIG1 -0.4778 10 O -1.6994 -2.7715 4.9829 O.2 1 LIG1 -0.2464 11 N -2.7602 6.4385 4.5119 N.am 1 LIG1 -0.1456 12 N -3.1294 3.9684 6.5697 N.am 1 LIG1 -0.2969 13 N -2.3863 0.4797 6.3922 N.2 1 LIG1 -0.0766 14 N -4.3361 1.1806 8.6741 N.ar 1 LIG1 -0.2233 15 N -5.9110 0.9519 10.4742 N.pl3 1 LIG1 -0.3375 16 C -3.9525 5.9677 5.2374 C.3 1 LIG1 0.0749 17 C -3.0048 5.4144 6.3172 C.3 1 LIG1 0.1216 18 C -1.8658 5.8891 5.3983 C.2 1 LIG1 0.2586 19 C -4.8135 5.0729 4.3410 C.3 1 LIG1 -0.0424 20 C -2.7021 2.9063 5.8511 C.2 1 LIG1 0.2684 21 C -3.0496 1.5638 6.4956 C.2 1 LIG1 0.1898 22 C -0.5416 -0.6733 5.5040 C.3 1 LIG1 0.2281 23 C -4.2784 1.5590 7.3277 C.ar 1 LIG1 0.1067 24 C 0.7719 -0.3557 4.7651 C.3 1 LIG1 -0.0119 25 C -0.2098 -1.2812 6.8891 C.3 1 LIG1 -0.0119 26 C -5.5081 1.9025 6.8110 C.ar 1 LIG1 0.0067 27 C -1.3988 -1.6290 4.6411 C.2 1 LIG1 0.3512 28 C -5.5715 1.2584 9.1687 C.ar 1 LIG1 0.1562 29 H -4.5301 6.8009 5.6416 H 1 LIG1 0.0540 30 H -3.0754 5.9952 7.2376 H 1 LIG1 0.0614 31 H -5.5837 4.5637 4.9198 H 1 LIG1 0.0249 32 H -5.3220 5.6577 3.5744 H 1 LIG1 0.0249 33 H -4.2278 4.3128 3.8249 H 1 LIG1 0.0249 34 H -3.6037 3.7409 7.4318 H 1 LIG1 0.1499 35 H 1.3537 -1.2587 4.5758 H 1 LIG1 0.0274 36 H 0.5903 0.1303 3.8056 H 1 LIG1 0.0274 37 H 1.3953 0.3194 5.3522 H 1 LIG1 0.0274 38 H 0.4231 -2.1641 6.7914 H 1 LIG1 0.0274 39 H 0.3248 -0.5632 7.5114 H 1 LIG1 0.0274 40 H -1.1034 -1.5860 7.4352 H 1 LIG1 0.0274 41 H -5.7474 2.2118 5.8039 H 1 LIG1 0.0716 42 H -6.8709 0.9716 10.7869 H 1 LIG1 0.1442 43 H -5.2248 0.5901 11.1206 H 1 LIG1 0.1442 44 H -2.2957 -1.6366 2.9318 H 1 LIG1 0.2952 45 H -1.1187 5.9583 2.0697 H 1 LIG1 0.2463 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 26 ar 6 2 28 ar 7 3 18 2 8 4 45 1 9 7 20 2 10 8 13 1 11 8 22 1 12 9 27 1 13 9 44 1 14 10 27 2 15 11 16 1 16 11 18 am 17 12 17 1 18 12 20 am 19 12 34 1 20 13 21 2 21 14 23 ar 22 14 28 ar 23 15 28 1 24 15 42 1 25 15 43 1 26 16 17 1 27 16 19 1 28 16 29 1 29 17 18 1 30 17 30 1 31 19 31 1 32 19 32 1 33 19 33 1 34 20 21 1 35 21 23 1 36 22 24 1 37 22 25 1 38 22 27 1 39 23 26 ar 40 24 35 1 41 24 36 1 42 24 37 1 43 25 38 1 44 25 39 1 45 25 40 1 46 26 41 1 @MOLECULE AZTREONAM 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.7686 6.8934 3.0799 S.O2 1 LIG1 0.1688 2 S -6.7663 1.6645 8.2696 S.2 1 LIG1 -0.0604 3 O -0.8393 6.0533 6.1970 O.2 1 LIG1 -0.2718 4 O -2.6410 6.3261 1.7619 O.3 1 LIG1 -0.2376 5 O -1.9614 8.3512 3.0978 O.2 1 LIG1 -0.1264 6 O -0.4144 6.3397 2.9315 O.2 1 LIG1 -0.1264 7 O -2.3319 3.0143 4.7512 O.2 1 LIG1 -0.2683 8 O -1.2841 0.6855 5.5949 O.2 1 LIG1 -0.3756 9 O -1.8761 -1.0715 3.5078 O.3 1 LIG1 -0.4778 10 O -1.6185 -2.7248 5.0797 O.2 1 LIG1 -0.2464 11 N -2.4709 6.2476 4.4980 N.am 1 LIG1 -0.1456 12 N -3.3575 3.9815 6.5456 N.am 1 LIG1 -0.2969 13 N -2.4190 0.5302 6.4187 N.2 1 LIG1 -0.0766 14 N -4.2733 1.1337 8.7826 N.ar 1 LIG1 -0.2233 15 N -5.7266 0.8284 10.6714 N.pl3 1 LIG1 -0.3375 16 C -3.8289 5.7719 4.8124 C.3 1 LIG1 0.0749 17 C -3.3136 5.4144 6.2166 C.3 1 LIG1 0.1216 18 C -1.9531 5.9396 5.7327 C.2 1 LIG1 0.2586 19 C -4.8273 6.9141 4.6389 C.3 1 LIG1 -0.0424 20 C -2.8916 2.9245 5.8451 C.2 1 LIG1 0.2684 21 C -3.1327 1.5807 6.5363 C.2 1 LIG1 0.1898 22 C -0.5606 -0.5460 5.4651 C.3 1 LIG1 0.2281 23 C -4.3099 1.5288 7.4400 C.ar 1 LIG1 0.1067 24 C 0.6890 -0.1800 4.6425 C.3 1 LIG1 -0.0119 25 C -0.1176 -1.0837 6.8481 C.3 1 LIG1 -0.0119 26 C -5.5809 1.8318 7.0030 C.ar 1 LIG1 0.0067 27 C -1.4057 -1.5799 4.6842 C.2 1 LIG1 0.3512 28 C -5.4782 1.1610 9.3519 C.ar 1 LIG1 0.1562 29 H -4.1021 4.8985 4.2185 H 1 LIG1 0.0540 30 H -3.7713 6.0340 6.9886 H 1 LIG1 0.0614 31 H -5.8293 6.6054 4.9371 H 1 LIG1 0.0249 32 H -4.5591 7.7823 5.2422 H 1 LIG1 0.0249 33 H -4.8824 7.2399 3.5997 H 1 LIG1 0.0249 34 H -3.7904 3.7661 7.4323 H 1 LIG1 0.1499 35 H 1.3124 -1.0542 4.4501 H 1 LIG1 0.0274 36 H 0.4264 0.2598 3.6795 H 1 LIG1 0.0274 37 H 1.3024 0.5505 5.1707 H 1 LIG1 0.0274 38 H 0.5603 -1.9316 6.7435 H 1 LIG1 0.0274 39 H 0.4068 -0.3141 7.4151 H 1 LIG1 0.0274 40 H -0.9602 -1.4193 7.4540 H 1 LIG1 0.0274 41 H -5.8924 2.1434 6.0165 H 1 LIG1 0.0716 42 H -6.6653 0.8138 11.0433 H 1 LIG1 0.1442 43 H -4.9891 0.4893 11.2720 H 1 LIG1 0.1442 44 H -2.3929 -1.7010 3.0301 H 1 LIG1 0.2952 45 H -2.4221 5.4203 1.6082 H 1 LIG1 0.2463 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 26 ar 6 2 28 ar 7 3 18 2 8 4 45 1 9 7 20 2 10 8 13 1 11 8 22 1 12 9 27 1 13 9 44 1 14 10 27 2 15 11 16 1 16 11 18 am 17 12 17 1 18 12 20 am 19 12 34 1 20 13 21 2 21 14 23 ar 22 14 28 ar 23 15 28 1 24 15 42 1 25 15 43 1 26 16 17 1 27 16 19 1 28 16 29 1 29 17 18 1 30 17 30 1 31 19 31 1 32 19 32 1 33 19 33 1 34 20 21 1 35 21 23 1 36 22 24 1 37 22 25 1 38 22 27 1 39 23 26 ar 40 24 35 1 41 24 36 1 42 24 37 1 43 25 38 1 44 25 39 1 45 25 40 1 46 26 41 1 @MOLECULE CEFTRIAXONE 54 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1558 2.0268 1.0827 S.3 1 LIG1 -0.1311 2 S 4.8710 1.3103 0.7591 S.3 1 LIG1 -0.0818 3 S -2.4280 2.6669 4.5941 S.2 1 LIG1 -0.0604 4 O -0.8942 -2.2710 1.8526 O.2 1 LIG1 -0.2731 5 O 2.1298 -2.6851 0.6584 O.3 1 LIG1 -0.4763 6 OXT 3.0568 -2.0839 2.6360 O.2 1 LIG1 -0.2437 7 O -4.2097 -1.3929 0.7737 O.2 1 LIG1 -0.2683 8 O -6.6440 -0.3707 1.2770 O.2 1 LIG1 -0.3964 9 O 8.0976 1.5649 4.6925 O.2 1 LIG1 -0.2598 10 O 10.2070 2.2287 3.0278 O.2 1 LIG1 -0.2605 11 N 0.4090 -0.5333 0.9067 N.am 1 LIG1 -0.2490 12 N -2.6599 0.2515 0.9295 N.am 1 LIG1 -0.2963 13 N 7.5035 1.8947 0.7643 N.ar 1 LIG1 -0.2644 14 N -6.0385 0.5796 2.1116 N.2 1 LIG1 -0.0779 15 N 6.6130 1.4433 2.9212 N.ar 1 LIG1 -0.1791 16 N 8.7959 2.1242 1.2525 N.ar 1 LIG1 -0.2573 17 N -4.2028 3.0165 2.7253 N.ar 1 LIG1 -0.2233 18 N -3.3643 5.0704 3.6479 N.pl3 1 LIG1 -0.3375 19 C -0.3229 0.4732 0.1393 C.3 1 LIG1 0.1042 20 CA -1.5686 -0.4163 0.2333 C.3 1 LIG1 0.1286 21 C -0.7129 -1.2997 1.1501 C.2 1 LIG1 0.2440 22 CA 1.7088 -0.5044 1.4229 C.2 1 LIG1 0.1228 23 C 2.3105 0.6990 1.6475 C.2 1 LIG1 -0.0211 24 C 1.6497 2.0416 1.3026 C.3 1 LIG1 0.0196 25 C 3.7504 0.8926 2.1260 C.3 1 LIG1 0.0252 26 C 2.3775 -1.7866 1.6561 C.2 1 LIG1 0.3514 27 C -3.8673 -0.2820 1.1802 C.2 1 LIG1 0.2684 28 C -4.7649 0.6141 2.0404 C.2 1 LIG1 0.1897 29 C 6.4553 1.5594 1.6342 C.ar 1 LIG1 0.1872 30 C -4.0461 1.6313 2.8494 C.ar 1 LIG1 0.1067 31 C -3.1415 1.2755 3.8255 C.ar 1 LIG1 0.0067 32 C 7.4342 2.0479 -0.6843 C.3 1 LIG1 0.0309 33 C 7.8757 1.6572 3.4861 C.ar 1 LIG1 0.3384 34 C 9.0857 2.0345 2.5618 C.ar 1 LIG1 0.3298 35 C -3.4187 3.6906 3.5667 C.ar 1 LIG1 0.1562 36 C -8.0437 -0.2907 1.4728 C.3 1 LIG1 0.1072 37 H 0.0449 0.5880 -0.8815 H 1 LIG1 0.0644 38 HA -1.8448 -0.8635 -0.7228 H 1 LIG1 0.0622 39 H 2.0972 2.4160 0.3818 H 1 LIG1 0.0423 40 H 1.8725 2.7723 2.0804 H 1 LIG1 0.0423 41 H -2.4603 1.1725 1.2944 H 1 LIG1 0.1499 42 H 3.7695 1.7025 2.8558 H 1 LIG1 0.0427 43 H 4.1577 0.0327 2.6488 H 1 LIG1 0.0427 44 H 2.5299 -3.5237 0.8286 H 1 LIG1 0.2954 45 H -2.8419 0.2827 4.1292 H 1 LIG1 0.0716 46 H 9.4879 2.3595 0.5565 H 1 LIG1 0.1903 47 H 8.3999 2.3129 -1.1173 H 1 LIG1 0.0473 48 H 7.1074 1.1176 -1.1499 H 1 LIG1 0.0473 49 H 6.7261 2.8334 -0.9502 H 1 LIG1 0.0473 50 H -8.5427 -1.0201 0.8349 H 1 LIG1 0.0687 51 H -8.3130 -0.5106 2.5071 H 1 LIG1 0.0687 52 H -8.4250 0.6982 1.2126 H 1 LIG1 0.0687 53 H -2.7705 5.5370 4.3182 H 1 LIG1 0.1442 54 H -3.9532 5.6527 3.0704 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 1 24 1 3 2 25 1 4 2 29 1 5 3 31 ar 6 3 35 ar 7 4 21 2 8 5 26 1 9 5 44 1 10 6 26 2 11 7 27 2 12 8 14 1 13 8 36 1 14 9 33 2 15 10 34 2 16 11 19 1 17 11 21 am 18 11 22 1 19 12 27 am 20 12 41 1 21 12 20 1 22 13 16 ar 23 13 29 ar 24 13 32 1 25 14 28 2 26 15 29 ar 27 15 33 ar 28 16 34 ar 29 16 46 1 30 17 30 ar 31 17 35 ar 32 18 35 1 33 18 53 1 34 18 54 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 22 23 2 40 22 26 1 41 23 24 1 42 23 25 1 43 24 39 1 44 24 40 1 45 25 42 1 46 25 43 1 47 27 28 1 48 28 30 1 49 30 31 ar 50 31 45 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 34 ar 55 36 50 1 56 36 51 1 57 36 52 1 @MOLECULE CEFTRIAXONE 54 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.5839 -1.7546 0.0144 S.3 1 LIG1 -0.1311 2 S 4.6340 1.2478 0.6784 S.3 1 LIG1 -0.0818 3 S -5.2525 1.0222 5.3736 S.2 1 LIG1 -0.0604 4 O -0.5864 -1.2486 4.3953 O.2 1 LIG1 -0.2731 5 O 1.5667 1.0750 4.3415 O.3 1 LIG1 -0.4763 6 OXT 3.3219 -0.3533 4.4873 O.2 1 LIG1 -0.2437 7 O -3.4309 -0.6497 0.0241 O.2 1 LIG1 -0.2683 8 O -5.0258 1.3472 -0.7618 O.2 1 LIG1 -0.3964 9 O 9.3219 -0.3852 1.8205 O.2 1 LIG1 -0.2598 10 O 10.4726 1.8600 0.6818 O.2 1 LIG1 -0.2605 11 N 0.5257 -0.6437 2.3895 N.am 1 LIG1 -0.2490 12 N -2.5675 -0.2209 2.0705 N.am 1 LIG1 -0.2963 13 N 7.0112 2.4206 0.1834 N.ar 1 LIG1 -0.2644 14 N -5.2696 1.6501 0.5852 N.2 1 LIG1 -0.0779 15 N 7.1823 0.3361 1.3120 N.ar 1 LIG1 -0.1791 16 N 8.3975 2.6169 0.1571 N.ar 1 LIG1 -0.2573 17 N -4.4279 2.5667 3.4505 N.ar 1 LIG1 -0.2233 18 N -4.4785 3.6494 5.5949 N.pl3 1 LIG1 -0.3375 19 C -0.2843 -0.6560 1.1725 C.3 1 LIG1 0.1042 20 CA -1.4628 -1.1691 2.0065 C.3 1 LIG1 0.1286 21 C -0.5145 -1.0507 3.2014 C.2 1 LIG1 0.2440 22 CA 1.8960 -0.4121 2.5553 C.2 1 LIG1 0.1228 23 C 2.7372 -0.6091 1.5004 C.2 1 LIG1 -0.0211 24 C 2.2454 -1.0190 0.1049 C.3 1 LIG1 0.0196 25 C 4.2394 -0.3209 1.5044 C.3 1 LIG1 0.0252 26 C 2.3604 0.0769 3.8542 C.2 1 LIG1 0.3514 27 C -3.4658 -0.0313 1.0886 C.2 1 LIG1 0.2684 28 C -4.5347 1.0184 1.4158 C.2 1 LIG1 0.1897 29 C 6.4586 1.2719 0.7688 C.ar 1 LIG1 0.1872 30 C -4.6969 1.3277 2.8577 C.ar 1 LIG1 0.1067 31 C -5.1609 0.3892 3.7523 C.ar 1 LIG1 0.0067 32 C 6.2940 3.5222 -0.4483 C.3 1 LIG1 0.0309 33 C 8.5766 0.4590 1.3254 C.ar 1 LIG1 0.3384 34 C 9.2505 1.7229 0.6856 C.ar 1 LIG1 0.3298 35 C -4.6661 2.5609 4.7621 C.ar 1 LIG1 0.1562 36 C -5.9146 2.1193 -1.5477 C.3 1 LIG1 0.1072 37 H -0.4306 0.3379 0.7447 H 1 LIG1 0.0644 38 HA -1.7571 -2.1892 1.7552 H 1 LIG1 0.0622 39 H 2.9398 -1.7355 -0.3345 H 1 LIG1 0.0423 40 H 2.2573 -0.1364 -0.5348 H 1 LIG1 0.0423 41 H -2.6553 0.3225 2.9177 H 1 LIG1 0.1499 42 H 4.6764 -0.2996 2.4984 H 1 LIG1 0.0427 43 H 4.7515 -1.1311 0.9846 H 1 LIG1 0.0427 44 H 1.8460 1.3653 5.1960 H 1 LIG1 0.2954 45 H -5.4504 -0.6335 3.5585 H 1 LIG1 0.0716 46 H 8.7074 3.4707 -0.2832 H 1 LIG1 0.1903 47 H 6.9693 4.2925 -0.8235 H 1 LIG1 0.0473 48 H 5.7057 3.1591 -1.2917 H 1 LIG1 0.0473 49 H 5.6178 3.9945 0.2651 H 1 LIG1 0.0473 50 H -5.7478 1.9043 -2.6031 H 1 LIG1 0.0687 51 H -6.9550 1.8830 -1.3182 H 1 LIG1 0.0687 52 H -5.7545 3.1878 -1.3942 H 1 LIG1 0.0687 53 H -4.7165 3.6100 6.5754 H 1 LIG1 0.1442 54 H -4.1850 4.5434 5.2285 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 1 24 1 3 2 25 1 4 2 29 1 5 3 31 ar 6 3 35 ar 7 4 21 2 8 5 26 1 9 5 44 1 10 6 26 2 11 7 27 2 12 8 14 1 13 8 36 1 14 9 33 2 15 10 34 2 16 11 19 1 17 11 21 am 18 11 22 1 19 12 27 am 20 12 41 1 21 12 20 1 22 13 16 ar 23 13 29 ar 24 13 32 1 25 14 28 2 26 15 29 ar 27 15 33 ar 28 16 34 ar 29 16 46 1 30 17 30 ar 31 17 35 ar 32 18 35 1 33 18 53 1 34 18 54 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 22 23 2 40 22 26 1 41 23 24 1 42 23 25 1 43 24 39 1 44 24 40 1 45 25 42 1 46 25 43 1 47 27 28 1 48 28 30 1 49 30 31 ar 50 31 45 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 34 ar 55 36 50 1 56 36 51 1 57 36 52 1 @MOLECULE CEFTRIAXONE 54 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9578 2.0472 4.7485 S.3 1 LIG1 -0.1311 2 S 4.9155 1.3909 1.6234 S.3 1 LIG1 -0.0818 3 S -5.4262 4.1137 3.2933 S.2 1 LIG1 -0.0604 4 O -0.7683 -1.9782 3.5305 O.2 1 LIG1 -0.2731 5 O 1.3666 -1.7838 1.1723 O.3 1 LIG1 -0.4763 6 OXT 3.0858 -2.4237 2.5052 O.2 1 LIG1 -0.2437 7 O -1.6074 0.4523 0.8706 O.2 1 LIG1 -0.2683 8 O -3.6574 -0.1944 -0.7552 O.2 1 LIG1 -0.3964 9 O 9.3914 -0.6410 2.9598 O.2 1 LIG1 -0.2598 10 O 10.7063 0.7148 0.9363 O.2 1 LIG1 -0.2605 11 N 0.5960 -0.0596 3.2321 N.am 1 LIG1 -0.2490 12 N -2.4777 0.7780 2.9534 N.am 1 LIG1 -0.2963 13 N 7.3488 1.7636 0.5229 N.ar 1 LIG1 -0.2644 14 N -4.4521 0.7079 -0.0331 N.2 1 LIG1 -0.0779 15 N 7.3466 0.2696 2.3712 N.ar 1 LIG1 -0.1791 16 N 8.7280 1.6386 0.3144 N.ar 1 LIG1 -0.2573 17 N -6.0286 1.7533 2.3845 N.ar 1 LIG1 -0.2233 18 N -7.7702 2.7428 3.7115 N.pl3 1 LIG1 -0.3375 19 C -0.0418 1.2376 3.4645 C.3 1 LIG1 0.1042 20 CA -1.3323 0.4936 3.8302 C.3 1 LIG1 0.1286 21 C -0.5440 -0.7869 3.5176 C.2 1 LIG1 0.2440 22 CA 1.9325 -0.3647 2.9542 C.2 1 LIG1 0.1228 23 C 2.9071 0.5116 3.3304 C.2 1 LIG1 -0.0211 24 C 2.6051 1.8612 3.9976 C.3 1 LIG1 0.0196 25 C 4.3976 0.3574 3.0243 C.3 1 LIG1 0.0252 26 C 2.2185 -1.5999 2.2229 C.2 1 LIG1 0.3514 27 C -2.5521 0.7430 1.6054 C.2 1 LIG1 0.2684 28 C -3.9339 1.1132 1.0605 C.2 1 LIG1 0.1897 29 C 6.7115 1.0626 1.5572 C.ar 1 LIG1 0.1872 30 C -4.7352 2.0213 1.9203 C.ar 1 LIG1 0.1067 31 C -4.2706 3.2592 2.3074 C.ar 1 LIG1 0.0067 32 C 6.7335 2.6705 -0.4393 C.3 1 LIG1 0.0309 33 C 8.7276 0.0917 2.2278 C.ar 1 LIG1 0.3384 34 C 9.4935 0.8502 1.0881 C.ar 1 LIG1 0.3298 35 C -6.5190 2.7497 3.1217 C.ar 1 LIG1 0.1562 36 C -4.3606 -0.5454 -1.9326 C.3 1 LIG1 0.1072 37 H -0.1012 1.8568 2.5682 H 1 LIG1 0.0644 38 HA -1.5776 0.6068 4.8866 H 1 LIG1 0.0622 39 H 2.7229 2.6455 3.2498 H 1 LIG1 0.0423 40 H 3.3400 2.0581 4.7784 H 1 LIG1 0.0423 41 H -3.3287 1.0263 3.4372 H 1 LIG1 0.1499 42 H 4.9672 0.6500 3.9069 H 1 LIG1 0.0427 43 H 4.6967 -0.6664 2.8198 H 1 LIG1 0.0427 44 H 1.5241 -2.5994 0.7227 H 1 LIG1 0.2954 45 H -3.3213 3.7199 2.0752 H 1 LIG1 0.0716 46 H 9.1025 2.1783 -0.4519 H 1 LIG1 0.1903 47 H 7.4605 3.0827 -1.1406 H 1 LIG1 0.0473 48 H 5.9726 2.1488 -1.0208 H 1 LIG1 0.0473 49 H 6.2599 3.5070 0.0755 H 1 LIG1 0.0473 50 H -3.7657 -1.2482 -2.5159 H 1 LIG1 0.0687 51 H -5.3121 -1.0257 -1.6984 H 1 LIG1 0.0687 52 H -4.5521 0.3294 -2.5561 H 1 LIG1 0.0687 53 H -8.1162 3.5414 4.2234 H 1 LIG1 0.1442 54 H -8.4104 1.9748 3.5698 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 1 24 1 3 2 25 1 4 2 29 1 5 3 31 ar 6 3 35 ar 7 4 21 2 8 5 26 1 9 5 44 1 10 6 26 2 11 7 27 2 12 8 14 1 13 8 36 1 14 9 33 2 15 10 34 2 16 11 19 1 17 11 21 am 18 11 22 1 19 12 27 am 20 12 41 1 21 12 20 1 22 13 16 ar 23 13 29 ar 24 13 32 1 25 14 28 2 26 15 29 ar 27 15 33 ar 28 16 34 ar 29 16 46 1 30 17 30 ar 31 17 35 ar 32 18 35 1 33 18 53 1 34 18 54 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 22 23 2 40 22 26 1 41 23 24 1 42 23 25 1 43 24 39 1 44 24 40 1 45 25 42 1 46 25 43 1 47 27 28 1 48 28 30 1 49 30 31 ar 50 31 45 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 34 ar 55 36 50 1 56 36 51 1 57 36 52 1 @MOLECULE CEFTRIAXONE 54 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0057 1.7285 3.1483 S.3 1 LIG1 -0.1311 2 S 5.0279 1.1807 2.6504 S.3 1 LIG1 -0.0818 3 S -3.6216 4.4943 1.5378 S.2 1 LIG1 -0.0604 4 O -0.8076 -1.8763 0.6870 O.2 1 LIG1 -0.2731 5 O 2.3243 -2.6004 1.2907 O.3 1 LIG1 -0.4763 6 OXT 3.0273 -1.1706 -0.3198 O.2 1 LIG1 -0.2437 7 O -3.9980 -1.6781 2.3252 O.2 1 LIG1 -0.2683 8 O -6.4571 -0.6423 2.6401 O.2 1 LIG1 -0.3964 9 O 7.8159 3.2381 -1.0834 O.2 1 LIG1 -0.2598 10 O 10.0899 3.2283 0.4947 O.2 1 LIG1 -0.2605 11 N 0.5779 -0.6330 2.1521 N.am 1 LIG1 -0.2490 12 N -2.4767 -0.0558 2.7486 N.am 1 LIG1 -0.2963 13 N 7.6438 1.8352 2.6441 N.ar 1 LIG1 -0.2644 14 N -5.9604 0.5849 2.1780 N.2 1 LIG1 -0.0779 15 N 6.5290 2.3039 0.5981 N.ar 1 LIG1 -0.1791 16 N 8.8764 2.3114 2.1801 N.ar 1 LIG1 -0.2573 17 N -3.0212 2.0934 0.7489 N.ar 1 LIG1 -0.2233 18 N -1.6529 3.7968 -0.2479 N.pl3 1 LIG1 -0.3375 19 C -0.0717 -0.0852 3.3420 C.3 1 LIG1 0.1042 20 CA -1.3193 -0.9059 2.9923 C.3 1 LIG1 0.1286 21 C -0.5596 -1.2801 1.7131 C.2 1 LIG1 0.2440 22 CA 1.8158 -0.3254 1.5777 C.2 1 LIG1 0.1228 23 C 2.3882 0.8857 1.8350 C.2 1 LIG1 -0.0211 24 C 1.7659 1.9202 2.7840 C.3 1 LIG1 0.0196 25 C 3.7685 1.3326 1.3505 C.3 1 LIG1 0.0252 26 C 2.4586 -1.3521 0.7543 C.2 1 LIG1 0.3514 27 C -3.7009 -0.4852 2.4004 C.2 1 LIG1 0.2684 28 C -4.6870 0.6477 2.0926 C.2 1 LIG1 0.1897 29 C 6.5094 1.8532 1.8193 C.ar 1 LIG1 0.1872 30 C -4.0657 1.9369 1.6731 C.ar 1 LIG1 0.1067 31 C -4.5163 3.1388 2.1721 C.ar 1 LIG1 0.0067 32 C 7.7294 1.3532 4.0179 C.3 1 LIG1 0.0309 33 C 7.7238 2.7973 0.0613 C.ar 1 LIG1 0.3384 34 C 9.0250 2.8016 0.9376 C.ar 1 LIG1 0.3298 35 C -2.6699 3.3681 0.5858 C.ar 1 LIG1 0.1562 36 C -7.8701 -0.5588 2.6595 C.3 1 LIG1 0.1072 37 H 0.4003 -0.4010 4.2736 H 1 LIG1 0.0644 38 HA -1.4967 -1.7272 3.6883 H 1 LIG1 0.0622 39 H 1.9032 2.9223 2.3774 H 1 LIG1 0.0423 40 H 2.3086 1.8868 3.7288 H 1 LIG1 0.0423 41 H -2.3121 0.9410 2.7725 H 1 LIG1 0.1499 42 H 4.1192 0.7976 0.4734 H 1 LIG1 0.0427 43 H 3.7083 2.3761 1.0402 H 1 LIG1 0.0427 44 H 2.7048 -3.2664 0.7393 H 1 LIG1 0.2954 45 H -5.3124 3.3089 2.8823 H 1 LIG1 0.0716 46 H 9.6384 2.2603 2.8400 H 1 LIG1 0.1903 47 H 8.7352 1.4540 4.4282 H 1 LIG1 0.0473 48 H 7.0522 1.9160 4.6612 H 1 LIG1 0.0473 49 H 7.4559 0.2988 4.0687 H 1 LIG1 0.0473 50 H -8.2855 -1.5014 3.0155 H 1 LIG1 0.0687 51 H -8.2120 0.2321 3.3292 H 1 LIG1 0.0687 52 H -8.2703 -0.3723 1.6616 H 1 LIG1 0.0687 53 H -1.4447 4.7779 -0.3648 H 1 LIG1 0.1442 54 H -1.1330 3.1448 -0.8172 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 1 24 1 3 2 25 1 4 2 29 1 5 3 31 ar 6 3 35 ar 7 4 21 2 8 5 26 1 9 5 44 1 10 6 26 2 11 7 27 2 12 8 14 1 13 8 36 1 14 9 33 2 15 10 34 2 16 11 19 1 17 11 21 am 18 11 22 1 19 12 27 am 20 12 41 1 21 12 20 1 22 13 16 ar 23 13 29 ar 24 13 32 1 25 14 28 2 26 15 29 ar 27 15 33 ar 28 16 34 ar 29 16 46 1 30 17 30 ar 31 17 35 ar 32 18 35 1 33 18 53 1 34 18 54 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 22 23 2 40 22 26 1 41 23 24 1 42 23 25 1 43 24 39 1 44 24 40 1 45 25 42 1 46 25 43 1 47 27 28 1 48 28 30 1 49 30 31 ar 50 31 45 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 34 ar 55 36 50 1 56 36 51 1 57 36 52 1 @MOLECULE CILASTATIN 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.4265 0.0356 -0.1884 S.3 1 UNK1 -0.1587 2 O -2.1756 -6.4432 3.4266 O.2 0 UNK0 -0.2751 3 O -4.5555 -6.9207 1.5724 O.3 1 UNK1 -0.4763 4 O -3.4043 -7.0549 -0.3748 O.2 1 UNK1 -0.2437 5 O 5.8735 2.6458 0.9216 O.3 1 UNK1 -0.4795 6 O 5.0405 0.7129 1.7751 O.2 1 UNK1 -0.2492 7 N -3.1360 -4.6744 2.3605 N.am 1 UNK1 -0.2799 8 N 6.2580 0.7371 -1.3487 N.3 1 UNK1 -0.3178 9 C -3.5788 -5.1816 5.8993 C.3 0 UNK0 -0.0231 10 C -2.8390 -4.5541 4.7197 C.3 0 UNK0 0.0415 11 C -4.2135 -4.0565 5.1147 C.3 0 UNK0 -0.0355 12 C -4.2183 -6.5631 5.8342 C.3 0 UNK0 -0.0591 13 C -3.0544 -4.9183 7.2994 C.3 0 UNK0 -0.0591 14 C -2.7042 -5.3313 3.4540 C.2 0 UNK0 0.2210 15 C -3.0933 -5.1411 1.0373 C.2 1 UNK1 0.1144 16 C -2.5471 -4.3736 0.0687 C.2 1 UNK1 -0.0558 17 C -1.9222 -2.9990 0.2458 C.3 1 UNK1 -0.0325 18 C -3.6612 -6.4396 0.6590 C.2 1 UNK1 0.3508 19 C -0.4379 -2.9965 -0.1442 C.3 1 UNK1 -0.0488 20 C 0.2087 -1.6123 0.0080 C.3 1 UNK1 -0.0437 21 C 1.6927 -1.6106 -0.3793 C.3 1 UNK1 -0.0062 22 C 4.1293 -0.3293 -0.7125 C.3 1 UNK1 0.0193 23 C 5.0017 0.9434 -0.6323 C.3 1 UNK1 0.1123 24 C 5.2946 1.4173 0.7996 C.2 1 UNK1 0.3225 25 H -1.9807 -3.9342 4.9723 H 0 UNK0 0.0400 26 H -5.0566 -4.3049 4.4719 H 0 UNK0 0.0278 27 H -4.2668 -3.0724 5.5761 H 0 UNK0 0.0278 28 H -4.9773 -6.6674 6.6100 H 0 UNK0 0.0235 29 H -4.7016 -6.7329 4.8715 H 0 UNK0 0.0235 30 H -3.4636 -7.3362 5.9812 H 0 UNK0 0.0235 31 H -3.8642 -4.9764 8.0272 H 0 UNK0 0.0235 32 H -2.2938 -5.6536 7.5633 H 0 UNK0 0.0235 33 H -2.6082 -3.9255 7.3656 H 0 UNK0 0.0235 34 H -3.4194 -3.7133 2.4810 H 1 UNK1 0.1550 35 H -2.5292 -4.7336 -0.9509 H 1 UNK1 0.0593 36 H -2.4712 -2.2977 -0.3832 H 1 UNK1 0.0308 37 H -2.0312 -2.6419 1.2696 H 1 UNK1 0.0308 38 H 0.0988 -3.7173 0.4744 H 1 UNK1 0.0268 39 H -0.3315 -3.3351 -1.1757 H 1 UNK1 0.0268 40 H -0.3272 -0.8908 -0.6100 H 1 UNK1 0.0273 41 H 0.1044 -1.2737 1.0396 H 1 UNK1 0.0273 42 H 2.2457 -2.3148 0.2430 H 1 UNK1 0.0376 43 H 1.8133 -1.9305 -1.4147 H 1 UNK1 0.0376 44 H -4.9119 -7.7561 1.3135 H 1 UNK1 0.2954 45 H 4.5402 -1.1343 -0.1014 H 1 UNK1 0.0397 46 H 4.0923 -0.6967 -1.7387 H 1 UNK1 0.0397 47 H 4.4714 1.7527 -1.1356 H 1 UNK1 0.0582 48 H 6.8300 1.5698 -1.3362 H 1 UNK1 0.1190 49 H 6.8084 -0.0001 -0.9318 H 1 UNK1 0.1190 50 H 6.0342 2.8736 1.8241 H 1 UNK1 0.2951 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 1 5 3 44 1 6 4 18 2 7 5 24 1 8 5 50 1 9 6 24 2 10 7 14 am 11 7 15 1 12 7 34 1 13 8 48 1 14 8 49 1 15 8 23 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 14 1 22 10 25 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 15 16 2 32 15 18 1 33 16 17 1 34 16 35 1 35 17 19 1 36 17 36 1 37 17 37 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 @MOLECULE CILASTATIN 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8530 0.3210 1.1093 S.3 1 UNK1 -0.1587 2 O -2.2768 -6.4362 3.0967 O.2 0 UNK0 -0.2751 3 O -4.6279 -6.3310 1.1582 O.3 1 UNK1 -0.4763 4 O -3.4365 -6.1067 -0.7563 O.2 1 UNK1 -0.2437 5 O 4.5410 1.6955 -2.7259 O.3 1 UNK1 -0.4795 6 O 4.7348 2.5078 -0.6137 O.2 1 UNK1 -0.2492 7 N -3.0949 -4.4176 2.4461 N.am 1 UNK1 -0.2799 8 N 6.1188 -0.4373 -1.2255 N.3 1 UNK1 -0.3178 9 C -3.7175 -5.6289 5.7757 C.3 0 UNK0 -0.0231 10 C -2.8847 -4.8285 4.7772 C.3 0 UNK0 0.0415 11 C -2.2097 -5.6038 5.8907 C.3 0 UNK0 -0.0355 12 C -4.5591 -4.8591 6.7782 C.3 0 UNK0 -0.0591 13 C -4.4182 -6.9313 5.4081 C.3 0 UNK0 -0.0591 14 C -2.7234 -5.3213 3.3727 C.2 0 UNK0 0.2210 15 C -3.0394 -4.5828 1.0531 C.2 1 UNK1 0.1144 16 C -2.4106 -3.6627 0.2891 C.2 1 UNK1 -0.0558 17 C -1.7004 -2.4107 0.7783 C.3 1 UNK1 -0.0325 18 C -3.6805 -5.7212 0.3862 C.2 1 UNK1 0.3508 19 C -0.2076 -2.4301 0.4226 C.3 1 UNK1 -0.0488 20 C 0.5261 -1.1655 0.8915 C.3 1 UNK1 -0.0437 21 C 2.0178 -1.1848 0.5362 C.3 1 UNK1 -0.0062 22 C 4.5804 -0.0448 0.6614 C.3 1 UNK1 0.0193 23 C 4.8118 0.1050 -0.8612 C.3 1 UNK1 0.1123 24 C 4.6830 1.5459 -1.3782 C.2 1 UNK1 0.3225 25 H -2.9241 -3.7458 4.8888 H 0 UNK0 0.0400 26 H -1.7654 -5.0209 6.6950 H 0 UNK0 0.0278 27 H -1.6694 -6.5154 5.6410 H 0 UNK0 0.0278 28 H -4.7052 -5.4469 7.6848 H 0 UNK0 0.0235 29 H -4.0726 -3.9233 7.0555 H 0 UNK0 0.0235 30 H -5.5352 -4.6244 6.3526 H 0 UNK0 0.0235 31 H -4.7351 -7.4600 6.3076 H 0 UNK0 0.0235 32 H -5.2988 -6.7271 4.7986 H 0 UNK0 0.0235 33 H -3.7604 -7.5993 4.8531 H 0 UNK0 0.0235 34 H -3.3332 -3.4924 2.7709 H 1 UNK1 0.1550 35 H -2.3830 -3.7893 -0.7846 H 1 UNK1 0.0593 36 H -2.1804 -1.5494 0.3127 H 1 UNK1 0.0308 37 H -1.8176 -2.2821 1.8540 H 1 UNK1 0.0308 38 H 0.2590 -3.3077 0.8724 H 1 UNK1 0.0268 39 H -0.0916 -2.5376 -0.6568 H 1 UNK1 0.0268 40 H 0.0593 -0.2873 0.4435 H 1 UNK1 0.0273 41 H 0.4131 -1.0589 1.9711 H 1 UNK1 0.0273 42 H 2.5004 -2.0494 0.9930 H 1 UNK1 0.0376 43 H 2.1413 -1.2778 -0.5424 H 1 UNK1 0.0376 44 H -5.0307 -7.0610 0.7146 H 1 UNK1 0.2954 45 H 5.2377 0.6233 1.2195 H 1 UNK1 0.0397 46 H 4.8134 -1.0575 0.9922 H 1 UNK1 0.0397 47 H 4.0648 -0.4860 -1.3899 H 1 UNK1 0.0582 48 H 6.8648 0.0372 -0.7371 H 1 UNK1 0.1190 49 H 6.1978 -1.4143 -0.9823 H 1 UNK1 0.1190 50 H 4.4842 2.6039 -2.9777 H 1 UNK1 0.2951 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 1 5 3 44 1 6 4 18 2 7 5 24 1 8 5 50 1 9 6 24 2 10 7 14 am 11 7 15 1 12 7 34 1 13 8 48 1 14 8 49 1 15 8 23 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 14 1 22 10 25 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 15 16 2 32 15 18 1 33 16 17 1 34 16 35 1 35 17 19 1 36 17 36 1 37 17 37 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 @MOLECULE CILASTATIN 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.8806 0.8807 -0.3677 S.3 1 UNK1 -0.1587 2 O -1.7179 -6.2578 3.1415 O.2 0 UNK0 -0.2751 3 O -4.2377 -6.8213 1.5064 O.3 1 UNK1 -0.4763 4 O -3.2992 -6.6998 -0.5525 O.2 1 UNK1 -0.2437 5 O 5.6952 0.0713 1.8409 O.3 1 UNK1 -0.4795 6 O 4.6364 1.9571 1.1480 O.2 1 UNK1 -0.2492 7 N -2.9412 -4.5155 2.3321 N.am 1 UNK1 -0.2799 8 N 5.7266 -0.2524 -1.1322 N.3 1 UNK1 -0.3178 9 C -2.9479 -5.3265 5.8422 C.3 0 UNK0 -0.0231 10 C -2.4003 -4.5437 4.6505 C.3 0 UNK0 0.0415 11 C -3.7622 -4.2131 5.2243 C.3 0 UNK0 -0.0355 12 C -3.4654 -6.7549 5.7262 C.3 0 UNK0 -0.0591 13 C -2.2988 -5.1184 7.1987 C.3 0 UNK0 -0.0591 14 C -2.3364 -5.2075 3.3165 C.2 0 UNK0 0.2210 15 C -3.0022 -4.8760 0.9768 C.2 1 UNK1 0.1144 16 C -2.6324 -3.9902 0.0259 C.2 1 UNK1 -0.0558 17 C -2.1123 -2.5799 0.2538 C.3 1 UNK1 -0.0325 18 C -3.4938 -6.1906 0.5503 C.2 1 UNK1 0.3508 19 C -0.6862 -2.4075 -0.2863 C.3 1 UNK1 -0.0488 20 C -0.1472 -0.9843 -0.0825 C.3 1 UNK1 -0.0437 21 C 1.2778 -0.8120 -0.6223 C.3 1 UNK1 -0.0062 22 C 3.5007 0.8031 -1.1971 C.3 1 UNK1 0.0193 23 C 4.5396 0.0472 -0.3349 C.3 1 UNK1 0.1123 24 C 4.9499 0.7846 0.9492 C.2 1 UNK1 0.3225 25 H -1.5781 -3.8638 4.8657 H 0 UNK0 0.0400 26 H -4.6451 -4.4938 4.6521 H 0 UNK0 0.0278 27 H -3.8519 -3.2760 5.7702 H 0 UNK0 0.0278 28 H -4.1225 -6.9902 6.5638 H 0 UNK0 0.0235 29 H -4.0342 -6.8986 4.8070 H 0 UNK0 0.0235 30 H -2.6333 -7.4597 5.7295 H 0 UNK0 0.0235 31 H -3.0157 -5.3093 7.9978 H 0 UNK0 0.0235 32 H -1.4516 -5.7939 7.3205 H 0 UNK0 0.0235 33 H -1.9380 -4.0947 7.3026 H 0 UNK0 0.0235 34 H -3.2936 -3.5980 2.5615 H 1 UNK1 0.1550 35 H -2.6946 -4.2698 -1.0169 H 1 UNK1 0.0593 36 H -2.7859 -1.8883 -0.2529 H 1 UNK1 0.0308 37 H -2.1374 -2.3131 1.3101 H 1 UNK1 0.0308 38 H -0.0245 -3.1200 0.2085 H 1 UNK1 0.0268 39 H -0.6666 -2.6542 -1.3487 H 1 UNK1 0.0268 40 H -0.8092 -0.2710 -0.5751 H 1 UNK1 0.0273 41 H -0.1632 -0.7383 0.9800 H 1 UNK1 0.0273 42 H 1.9497 -1.5126 -0.1275 H 1 UNK1 0.0376 43 H 1.3039 -1.0370 -1.6889 H 1 UNK1 0.0376 44 H -4.5469 -7.6650 1.2157 H 1 UNK1 0.2954 45 H 3.3679 0.3152 -2.1633 H 1 UNK1 0.0397 46 H 3.8398 1.8185 -1.4068 H 1 UNK1 0.0397 47 H 4.1128 -0.9072 -0.0290 H 1 UNK1 0.0582 48 H 6.3810 -0.8223 -0.6146 H 1 UNK1 0.1190 49 H 5.4948 -0.7719 -1.9665 H 1 UNK1 0.1190 50 H 5.9223 0.5840 2.6011 H 1 UNK1 0.2951 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 1 5 3 44 1 6 4 18 2 7 5 24 1 8 5 50 1 9 6 24 2 10 7 14 am 11 7 15 1 12 7 34 1 13 8 48 1 14 8 49 1 15 8 23 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 14 1 22 10 25 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 15 16 2 32 15 18 1 33 16 17 1 34 16 35 1 35 17 19 1 36 17 36 1 37 17 37 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 @MOLECULE CILASTATIN 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.6697 0.0130 0.2730 S.3 1 UNK1 -0.1587 2 O -2.4451 -6.5330 2.9020 O.2 0 UNK0 -0.2751 3 O -5.1135 -6.1667 1.4736 O.3 1 UNK1 -0.4763 4 O -4.3031 -5.8949 -0.6250 O.2 1 UNK1 -0.2437 5 O 5.7621 3.0622 -0.8048 O.3 1 UNK1 -0.4795 6 O 4.0246 2.1225 -1.9257 O.2 1 UNK1 -0.2492 7 N -3.2285 -4.4323 2.5264 N.am 1 UNK1 -0.2799 8 N 6.5652 0.1874 -0.8684 N.3 1 UNK1 -0.3178 9 C -3.2791 -5.8095 5.8492 C.3 0 UNK0 -0.0231 10 C -2.6004 -4.9999 4.7469 C.3 0 UNK0 0.0415 11 C -1.7796 -5.8825 5.6656 C.3 0 UNK0 -0.0355 12 C -3.8536 -5.0546 7.0350 C.3 0 UNK0 -0.0591 13 C -4.1287 -7.0418 5.5630 C.3 0 UNK0 -0.0591 14 C -2.7496 -5.4127 3.3156 C.2 0 UNK0 0.2210 15 C -3.4558 -4.5133 1.1435 C.2 1 UNK1 0.1144 16 C -2.9235 -3.5866 0.3168 C.2 1 UNK1 -0.0558 17 C -2.0451 -2.4121 0.7174 C.3 1 UNK1 -0.0325 18 C -4.2930 -5.5676 0.5609 C.2 1 UNK1 0.3508 19 C -0.6542 -2.4995 0.0749 C.3 1 UNK1 -0.0488 20 C 0.2442 -1.3127 0.4514 C.3 1 UNK1 -0.0437 21 C 1.6344 -1.4006 -0.1902 C.3 1 UNK1 -0.0062 22 C 4.1853 -0.4100 -0.6388 C.3 1 UNK1 0.0193 23 C 5.2613 0.6788 -0.4285 C.3 1 UNK1 0.1123 24 C 4.9482 2.0146 -1.1206 C.2 1 UNK1 0.3225 25 H -2.5402 -3.9259 4.9177 H 0 UNK0 0.0400 26 H -1.1477 -5.3788 6.3943 H 0 UNK0 0.0278 27 H -1.3644 -6.8076 5.2694 H 0 UNK0 0.0278 28 H -3.8630 -5.6882 7.9223 H 0 UNK0 0.0235 29 H -3.2572 -4.1691 7.2569 H 0 UNK0 0.0235 30 H -4.8744 -4.7354 6.8225 H 0 UNK0 0.0235 31 H -4.3021 -7.6058 6.4799 H 0 UNK0 0.0235 32 H -5.0940 -6.7472 5.1504 H 0 UNK0 0.0235 33 H -3.6403 -7.7120 4.8565 H 0 UNK0 0.0235 34 H -3.3332 -3.5166 2.9373 H 1 UNK1 0.1550 35 H -3.1135 -3.6475 -0.7461 H 1 UNK1 0.0593 36 H -2.5435 -1.4964 0.3977 H 1 UNK1 0.0308 37 H -1.9434 -2.3433 1.8002 H 1 UNK1 0.0308 38 H -0.1732 -3.4296 0.3810 H 1 UNK1 0.0268 39 H -0.7563 -2.5471 -1.0102 H 1 UNK1 0.0268 40 H -0.2363 -0.3821 0.1468 H 1 UNK1 0.0273 41 H 0.3491 -1.2659 1.5361 H 1 UNK1 0.0273 42 H 2.1354 -2.3186 0.1185 H 1 UNK1 0.0376 43 H 1.5473 -1.4297 -1.2768 H 1 UNK1 0.0376 44 H -5.6454 -6.8421 1.0827 H 1 UNK1 0.2954 45 H 4.5414 -1.3715 -0.2670 H 1 UNK1 0.0397 46 H 3.9562 -0.5444 -1.6970 H 1 UNK1 0.0397 47 H 5.3358 0.8813 0.6406 H 1 UNK1 0.0582 48 H 7.2965 0.8513 -0.6559 H 1 UNK1 0.1190 49 H 6.8167 -0.6717 -0.4009 H 1 UNK1 0.1190 50 H 5.5221 3.8484 -1.2698 H 1 UNK1 0.2951 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 1 5 3 44 1 6 4 18 2 7 5 24 1 8 5 50 1 9 6 24 2 10 7 14 am 11 7 15 1 12 7 34 1 13 8 48 1 14 8 49 1 15 8 23 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 10 11 1 21 10 14 1 22 10 25 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 15 16 2 32 15 18 1 33 16 17 1 34 16 35 1 35 17 19 1 36 17 36 1 37 17 37 1 38 19 20 1 39 19 38 1 40 19 39 1 41 20 21 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 @MOLECULE CEFOTIAM 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6781 0.3738 0.6946 S.3 1 LIG1 -0.1311 2 S 5.7013 0.0203 1.2971 S.3 1 LIG1 -0.0801 3 S -3.1679 1.5673 -1.6461 S.2 1 LIG1 -0.0608 4 O -0.0575 0.1540 5.0617 O.2 1 LIG1 -0.2731 5 O 2.9931 -1.0126 5.2060 O.3 1 LIG1 -0.4763 6 OXT 3.8836 1.0641 5.0426 O.2 1 LIG1 -0.2437 7 O -3.4365 -1.1461 3.6874 O.2 1 LIG1 -0.2754 8 N 1.2602 -0.3435 3.1559 N.am 1 LIG1 -0.2490 9 N -1.8165 -0.2338 2.4031 N.am 1 LIG1 -0.3014 10 N 7.2114 1.3500 -0.5565 N.ar 1 LIG1 -0.2190 11 N 4.6299 0.7244 -3.2085 N.3 1 LIG1 -0.3066 12 N -4.3781 -0.2125 -0.1865 N.ar 1 LIG1 -0.2296 13 N 7.6684 1.9353 1.5063 N.ar 1 LIG1 -0.1015 14 N 8.1768 2.2989 -0.6215 N.ar 1 LIG1 -0.0432 15 N 8.4465 2.6399 0.6060 N.ar 1 LIG1 -0.0222 16 N -4.4252 -0.7080 -2.5375 N.pl3 1 LIG1 -0.3375 17 C 0.5436 -0.8896 2.0043 C.3 1 LIG1 0.1042 18 CA -0.6976 -1.0284 2.8932 C.3 1 LIG1 0.1283 19 C 0.1366 -0.3074 3.9574 C.2 1 LIG1 0.2440 20 CA 2.5478 0.1964 3.2416 C.2 1 LIG1 0.1228 21 C 3.1379 0.6924 2.1166 C.2 1 LIG1 -0.0211 22 C 2.4770 0.6395 0.7308 C.3 1 LIG1 0.0196 23 C 4.5664 1.2312 2.0305 C.3 1 LIG1 0.0253 24 C 3.2190 0.1593 4.5429 C.2 1 LIG1 0.3514 25 C -3.0866 -0.3474 2.8195 C.2 1 LIG1 0.2195 26 C -4.1205 0.5909 2.1842 C.3 1 LIG1 0.0668 27 C -3.8945 0.7515 0.7057 C.ar 1 LIG1 0.0592 28 C 6.9255 1.1520 0.7358 C.ar 1 LIG1 0.2097 29 C 6.6528 0.7600 -1.7585 C.3 1 LIG1 0.0586 30 C 5.3261 1.4405 -2.1421 C.3 1 LIG1 0.0180 31 C -3.2286 1.7802 0.0826 C.ar 1 LIG1 0.0007 32 C -4.0747 0.0754 -1.4524 C.ar 1 LIG1 0.1557 33 C 3.2694 1.2341 -3.3177 C.3 1 LIG1 -0.0130 34 C 5.2977 0.9081 -4.4921 C.3 1 LIG1 -0.0130 35 H 0.9375 -1.8502 1.6685 H 1 LIG1 0.0644 36 HA -0.9382 -2.0691 3.1168 H 1 LIG1 0.0622 37 H 2.9462 -0.1596 0.1566 H 1 LIG1 0.0423 38 H 2.6729 1.5683 0.1950 H 1 LIG1 0.0423 39 H -1.6081 0.4462 1.6856 H 1 LIG1 0.1495 40 H 4.5540 2.1260 1.4072 H 1 LIG1 0.0427 41 H 4.9846 1.5568 2.9782 H 1 LIG1 0.0427 42 H -5.1214 0.2016 2.3755 H 1 LIG1 0.0422 43 H -4.0649 1.5562 2.6883 H 1 LIG1 0.0422 44 H 3.3965 -1.0204 6.0602 H 1 LIG1 0.2954 45 H 7.3872 0.8421 -2.5603 H 1 LIG1 0.0523 46 H 6.4992 -0.3046 -1.5780 H 1 LIG1 0.0523 47 H 4.6828 1.4528 -1.2615 H 1 LIG1 0.0444 48 H 5.4911 2.4825 -2.4213 H 1 LIG1 0.0444 49 H -2.7639 2.6439 0.5348 H 1 LIG1 0.0712 50 H 2.7248 0.7095 -4.1037 H 1 LIG1 0.0391 51 H 2.7247 1.0819 -2.3852 H 1 LIG1 0.0391 52 H 3.2601 2.3004 -3.5488 H 1 LIG1 0.0391 53 H 4.7449 0.4019 -5.2845 H 1 LIG1 0.0391 54 H 5.3746 1.9644 -4.7541 H 1 LIG1 0.0391 55 H 6.3013 0.4841 -4.4810 H 1 LIG1 0.0391 56 H -4.1855 -0.4411 -3.4813 H 1 LIG1 0.1442 57 H -4.9582 -1.5573 -2.4193 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 1 22 1 3 2 23 1 4 2 28 1 5 3 31 ar 6 3 32 ar 7 4 19 2 8 5 24 1 9 5 44 1 10 6 24 2 11 7 25 2 12 8 17 1 13 8 19 am 14 8 20 1 15 9 25 am 16 9 39 1 17 9 18 1 18 10 14 ar 19 10 28 ar 20 10 29 1 21 11 30 1 22 11 33 1 23 11 34 1 24 12 27 ar 25 12 32 ar 26 13 15 ar 27 13 28 ar 28 14 15 ar 29 16 32 1 30 16 56 1 31 16 57 1 32 17 18 1 33 17 35 1 34 18 19 1 35 18 36 1 36 20 21 2 37 20 24 1 38 21 22 1 39 21 23 1 40 22 37 1 41 22 38 1 42 23 40 1 43 23 41 1 44 25 26 1 45 26 27 1 46 26 42 1 47 26 43 1 48 27 31 ar 49 29 30 1 50 29 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 33 50 1 56 33 51 1 57 33 52 1 58 34 53 1 59 34 54 1 60 34 55 1 @MOLECULE CEFOTIAM 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4092 -1.0385 -0.3402 S.3 1 LIG1 -0.1311 2 S 5.0360 2.1620 1.1745 S.3 1 LIG1 -0.0801 3 S -6.5656 -0.2541 3.3922 S.2 1 LIG1 -0.0608 4 O -0.3970 -1.1245 3.8503 O.2 1 LIG1 -0.2731 5 O 1.5198 1.3402 4.3565 O.3 1 LIG1 -0.4763 6 OXT 3.3663 0.0466 4.6012 O.2 1 LIG1 -0.2437 7 O -2.6188 -0.2280 -0.8270 O.2 1 LIG1 -0.2754 8 N 0.9191 -0.2123 2.1010 N.am 1 LIG1 -0.2490 9 N -2.1297 -0.0054 1.3693 N.am 1 LIG1 -0.3014 10 N 7.5321 1.5188 0.2431 N.ar 1 LIG1 -0.2190 11 N 6.4296 1.4658 -3.3490 N.3 1 LIG1 -0.3066 12 N -6.0137 -0.4528 0.8591 N.ar 1 LIG1 -0.2296 13 N 7.5590 2.4775 2.2152 N.ar 1 LIG1 -0.1015 14 N 8.8311 1.6122 0.6183 N.ar 1 LIG1 -0.0432 15 N 8.8407 2.1793 1.7904 N.ar 1 LIG1 -0.0222 16 N -7.8210 -1.8729 1.5603 N.pl3 1 LIG1 -0.3375 17 C 0.2896 -0.1508 0.7829 C.3 1 LIG1 0.1042 18 CA -0.9392 -0.8470 1.3779 C.3 1 LIG1 0.1283 19 C -0.1806 -0.7885 2.7058 C.2 1 LIG1 0.2440 20 CA 2.2259 0.1055 2.4887 C.2 1 LIG1 0.1228 21 C 3.2182 0.0985 1.5538 C.2 1 LIG1 -0.0211 22 C 2.9641 -0.1866 0.0664 C.3 1 LIG1 0.0196 23 C 4.6718 0.5006 1.8063 C.3 1 LIG1 0.0253 24 C 2.4623 0.4723 3.8856 C.2 1 LIG1 0.3514 25 C -2.8813 0.2314 0.2839 C.2 1 LIG1 0.2195 26 C -4.1029 1.1342 0.4718 C.3 1 LIG1 0.0668 27 C -5.1120 0.4850 1.3756 C.ar 1 LIG1 0.0592 28 C 6.7901 2.0500 1.2233 C.ar 1 LIG1 0.2097 29 C 7.1615 0.9331 -1.0320 C.3 1 LIG1 0.0586 30 C 6.9740 2.0160 -2.1092 C.3 1 LIG1 0.0180 31 C -5.2793 0.7121 2.7211 C.ar 1 LIG1 0.0007 32 C -6.8353 -0.9306 1.7938 C.ar 1 LIG1 0.1557 33 C 6.0084 2.5614 -4.2120 C.3 1 LIG1 -0.0130 34 C 7.4263 0.6748 -4.0622 C.3 1 LIG1 -0.0130 35 H 0.1106 0.8705 0.4409 H 1 LIG1 0.0644 36 HA -1.0959 -1.8529 0.9854 H 1 LIG1 0.0622 37 H 3.7778 -0.7892 -0.3376 H 1 LIG1 0.0423 38 H 2.9784 0.7613 -0.4718 H 1 LIG1 0.0423 39 H -2.4087 0.4048 2.2489 H 1 LIG1 0.1495 40 H 4.9693 0.4691 2.8505 H 1 LIG1 0.0427 41 H 5.3178 -0.2221 1.3074 H 1 LIG1 0.0427 42 H -3.7761 2.0909 0.8806 H 1 LIG1 0.0422 43 H -4.5445 1.3515 -0.5018 H 1 LIG1 0.0422 44 H 1.6541 1.5493 5.2678 H 1 LIG1 0.2954 45 H 7.9324 0.2173 -1.3184 H 1 LIG1 0.0523 46 H 6.2399 0.3658 -0.8989 H 1 LIG1 0.0523 47 H 6.2742 2.7599 -1.7250 H 1 LIG1 0.0444 48 H 7.9124 2.5391 -2.3006 H 1 LIG1 0.0444 49 H -4.7249 1.3855 3.3577 H 1 LIG1 0.0712 50 H 5.5868 2.1777 -5.1418 H 1 LIG1 0.0391 51 H 5.2375 3.1601 -3.7254 H 1 LIG1 0.0391 52 H 6.8442 3.2173 -4.4607 H 1 LIG1 0.0391 53 H 7.0187 0.3108 -5.0061 H 1 LIG1 0.0391 54 H 8.3186 1.2627 -4.2828 H 1 LIG1 0.0391 55 H 7.7263 -0.1998 -3.4860 H 1 LIG1 0.0391 56 H -8.4132 -2.2136 2.3036 H 1 LIG1 0.1442 57 H -7.9624 -2.2651 0.6408 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 1 22 1 3 2 23 1 4 2 28 1 5 3 31 ar 6 3 32 ar 7 4 19 2 8 5 24 1 9 5 44 1 10 6 24 2 11 7 25 2 12 8 17 1 13 8 19 am 14 8 20 1 15 9 25 am 16 9 39 1 17 9 18 1 18 10 14 ar 19 10 28 ar 20 10 29 1 21 11 30 1 22 11 33 1 23 11 34 1 24 12 27 ar 25 12 32 ar 26 13 15 ar 27 13 28 ar 28 14 15 ar 29 16 32 1 30 16 56 1 31 16 57 1 32 17 18 1 33 17 35 1 34 18 19 1 35 18 36 1 36 20 21 2 37 20 24 1 38 21 22 1 39 21 23 1 40 22 37 1 41 22 38 1 42 23 40 1 43 23 41 1 44 25 26 1 45 26 27 1 46 26 42 1 47 26 43 1 48 27 31 ar 49 29 30 1 50 29 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 33 50 1 56 33 51 1 57 33 52 1 58 34 53 1 59 34 54 1 60 34 55 1 @MOLECULE CEFOTIAM 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3350 3.4944 -0.5145 S.3 1 LIG1 -0.1311 2 S 4.6847 1.2215 0.8058 S.3 1 LIG1 -0.0801 3 S -2.4888 -3.7490 1.0996 S.2 1 LIG1 -0.0608 4 O -1.7322 1.8727 3.1955 O.2 1 LIG1 -0.2731 5 O 0.8343 0.0033 3.3857 O.3 1 LIG1 -0.4763 6 OXT 2.1225 1.6450 4.2729 O.2 1 LIG1 -0.2437 7 O -4.7176 1.6568 1.1029 O.2 1 LIG1 -0.2754 8 N -0.0486 1.8956 1.5272 N.am 1 LIG1 -0.2490 9 N -2.7449 0.9670 0.2374 N.am 1 LIG1 -0.3014 10 N 7.3909 0.8643 1.0439 N.ar 1 LIG1 -0.2190 11 N 7.7980 -0.7409 -2.3311 N.3 1 LIG1 -0.3066 12 N -4.2380 -2.0435 1.9890 N.ar 1 LIG1 -0.2296 13 N 6.6351 2.4664 2.3313 N.ar 1 LIG1 -0.1015 14 N 8.4573 1.3734 1.7079 N.ar 1 LIG1 -0.0432 15 N 8.0018 2.3221 2.4728 N.ar 1 LIG1 -0.0222 16 N -3.5632 -3.6665 3.6276 N.pl3 1 LIG1 -0.3375 17 C -0.5058 2.0240 0.1447 C.3 1 LIG1 0.1042 18 CA -1.9435 2.1084 0.6637 C.3 1 LIG1 0.1283 19 C -1.3235 1.9325 2.0556 C.2 1 LIG1 0.2440 20 CA 1.2502 1.8867 2.0476 C.2 1 LIG1 0.1228 21 C 2.2571 2.4668 1.3341 C.2 1 LIG1 -0.0211 22 C 2.0476 3.0836 -0.0564 C.3 1 LIG1 0.0196 23 C 3.7344 2.4647 1.7307 C.3 1 LIG1 0.0253 24 C 1.4750 1.2073 3.3245 C.2 1 LIG1 0.3514 25 C -4.0482 0.8090 0.5139 C.2 1 LIG1 0.2195 26 C -4.6981 -0.5000 0.0571 C.3 1 LIG1 0.0668 27 C -3.9932 -1.6833 0.6586 C.ar 1 LIG1 0.0592 28 C 6.3042 1.5435 1.4352 C.ar 1 LIG1 0.2097 29 C 7.5562 -0.2174 0.0909 C.3 1 LIG1 0.0586 30 C 7.7789 0.3257 -1.3319 C.3 1 LIG1 0.0180 31 C -3.0841 -2.5041 0.0346 C.ar 1 LIG1 0.0007 32 C -3.5215 -3.1029 2.3648 C.ar 1 LIG1 0.1557 33 C 7.7209 -0.1495 -3.6604 C.3 1 LIG1 -0.0130 34 C 9.0248 -1.5259 -2.2475 C.3 1 LIG1 -0.0130 35 H -0.2944 1.1404 -0.4607 H 1 LIG1 0.0644 36 HA -2.4034 3.0806 0.4793 H 1 LIG1 0.0622 37 H 2.4359 2.3879 -0.8004 H 1 LIG1 0.0423 38 H 2.6339 3.9984 -0.1452 H 1 LIG1 0.0423 39 H -2.2664 0.2236 -0.2499 H 1 LIG1 0.1495 40 H 4.1495 3.4520 1.5257 H 1 LIG1 0.0427 41 H 3.8987 2.2996 2.7914 H 1 LIG1 0.0427 42 H -5.7517 -0.4989 0.3398 H 1 LIG1 0.0422 43 H -4.6711 -0.5447 -1.0321 H 1 LIG1 0.0422 44 H 0.9457 -0.4163 4.2246 H 1 LIG1 0.2954 45 H 8.3942 -0.8341 0.4165 H 1 LIG1 0.0523 46 H 6.6689 -0.8505 0.1252 H 1 LIG1 0.0523 47 H 6.9587 1.0061 -1.5668 H 1 LIG1 0.0444 48 H 8.6969 0.9137 -1.3827 H 1 LIG1 0.0444 49 H -2.7256 -2.4502 -0.9826 H 1 LIG1 0.0712 50 H 7.7218 -0.9255 -4.4268 H 1 LIG1 0.0391 51 H 6.7992 0.4222 -3.7744 H 1 LIG1 0.0391 52 H 8.5628 0.5185 -3.8493 H 1 LIG1 0.0391 53 H 9.0440 -2.2860 -3.0294 H 1 LIG1 0.0391 54 H 9.9090 -0.8975 -2.3641 H 1 LIG1 0.0391 55 H 9.0987 -2.0475 -1.2939 H 1 LIG1 0.0391 56 H -3.0032 -4.4720 3.8659 H 1 LIG1 0.1442 57 H -4.1598 -3.2889 4.3494 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 1 22 1 3 2 23 1 4 2 28 1 5 3 31 ar 6 3 32 ar 7 4 19 2 8 5 24 1 9 5 44 1 10 6 24 2 11 7 25 2 12 8 17 1 13 8 19 am 14 8 20 1 15 9 25 am 16 9 39 1 17 9 18 1 18 10 14 ar 19 10 28 ar 20 10 29 1 21 11 30 1 22 11 33 1 23 11 34 1 24 12 27 ar 25 12 32 ar 26 13 15 ar 27 13 28 ar 28 14 15 ar 29 16 32 1 30 16 56 1 31 16 57 1 32 17 18 1 33 17 35 1 34 18 19 1 35 18 36 1 36 20 21 2 37 20 24 1 38 21 22 1 39 21 23 1 40 22 37 1 41 22 38 1 42 23 40 1 43 23 41 1 44 25 26 1 45 26 27 1 46 26 42 1 47 26 43 1 48 27 31 ar 49 29 30 1 50 29 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 33 50 1 56 33 51 1 57 33 52 1 58 34 53 1 59 34 54 1 60 34 55 1 @MOLECULE CEFOTIAM 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4730 -0.5160 1.0320 S.3 1 LIG1 -0.1311 2 S 4.5123 0.0747 0.2074 S.3 1 LIG1 -0.0801 3 S -3.8599 -3.6478 1.5312 S.2 1 LIG1 -0.0608 4 O -0.7593 3.6008 2.8567 O.2 1 LIG1 -0.2731 5 O 2.1300 4.0390 1.4992 O.3 1 LIG1 -0.4763 6 OXT 3.1676 2.9067 3.1661 O.2 1 LIG1 -0.2437 7 O -2.2432 0.9060 3.7530 O.2 1 LIG1 -0.2754 8 N 0.2485 1.9865 1.4414 N.am 1 LIG1 -0.2490 9 N -2.9337 1.4129 1.6345 N.am 1 LIG1 -0.3014 10 N 7.1767 -0.5330 0.0094 N.ar 1 LIG1 -0.2190 11 N 7.7083 1.4093 -3.1652 N.3 1 LIG1 -0.3066 12 N -4.9239 -1.3216 1.0613 N.ar 1 LIG1 -0.2296 13 N 6.4246 -0.6954 2.0596 N.ar 1 LIG1 -0.1015 14 N 8.2241 -0.9038 0.7859 N.ar 1 LIG1 -0.0432 15 N 7.7706 -1.0013 2.0014 N.ar 1 LIG1 -0.0222 16 N -5.2529 -2.9033 -0.7175 N.pl3 1 LIG1 -0.3375 17 C -0.6523 1.2381 0.5624 C.3 1 LIG1 0.1042 18 CA -1.8024 2.1415 1.0353 C.3 1 LIG1 0.1283 19 C -0.7586 2.7676 1.9757 C.2 1 LIG1 0.2440 20 CA 1.5960 1.7661 1.7497 C.2 1 LIG1 0.1228 21 C 2.1311 0.5249 1.5667 C.2 1 LIG1 -0.0211 22 C 1.3390 -0.6488 0.9736 C.3 1 LIG1 0.0196 23 C 3.6009 0.1570 1.7778 C.3 1 LIG1 0.0253 24 C 2.3854 2.9068 2.2181 C.2 1 LIG1 0.3514 25 C -3.0794 0.8528 2.8523 C.2 1 LIG1 0.2195 26 C -4.3757 0.0744 3.0762 C.3 1 LIG1 0.0668 27 C -4.3225 -1.2222 2.3213 C.ar 1 LIG1 0.0592 28 C 6.1040 -0.4096 0.8028 C.ar 1 LIG1 0.2097 29 C 7.3457 -0.3257 -1.4168 C.3 1 LIG1 0.0586 30 C 7.6802 1.1441 -1.7281 C.3 1 LIG1 0.0180 31 C -3.7134 -2.3863 2.7246 C.ar 1 LIG1 0.0007 32 C -4.7645 -2.5304 0.5220 C.ar 1 LIG1 0.1557 33 C 7.7402 2.8495 -3.3830 C.3 1 LIG1 -0.0130 34 C 8.8886 0.8234 -3.7910 C.3 1 LIG1 -0.0130 35 H -0.4234 1.3759 -0.4955 H 1 LIG1 0.0644 36 HA -2.1244 2.8165 0.2417 H 1 LIG1 0.0622 37 H 1.6095 -1.5723 1.4858 H 1 LIG1 0.0423 38 H 1.6346 -0.7688 -0.0687 H 1 LIG1 0.0423 39 H -3.7109 1.2680 1.0062 H 1 LIG1 0.1495 40 H 4.1277 0.8349 2.4426 H 1 LIG1 0.0427 41 H 3.6483 -0.8168 2.2661 H 1 LIG1 0.0427 42 H -4.5095 -0.1084 4.1431 H 1 LIG1 0.0422 43 H -5.2238 0.6821 2.7578 H 1 LIG1 0.0422 44 H 2.6102 4.7831 1.8275 H 1 LIG1 0.2954 45 H 8.1311 -0.9951 -1.7684 H 1 LIG1 0.0523 46 H 6.4278 -0.6256 -1.9235 H 1 LIG1 0.0523 47 H 6.9096 1.7700 -1.2750 H 1 LIG1 0.0444 48 H 8.6269 1.4317 -1.2676 H 1 LIG1 0.0444 49 H -3.1783 -2.5724 3.6441 H 1 LIG1 0.0712 50 H 7.7501 3.0767 -4.4497 H 1 LIG1 0.0391 51 H 6.8555 3.3231 -2.9556 H 1 LIG1 0.0391 52 H 8.6230 3.3023 -2.9289 H 1 LIG1 0.0391 53 H 8.9186 1.0707 -4.8528 H 1 LIG1 0.0391 54 H 9.8075 1.1909 -3.3316 H 1 LIG1 0.0391 55 H 8.8797 -0.2635 -3.7170 H 1 LIG1 0.0391 56 H -5.1243 -3.8385 -1.0757 H 1 LIG1 0.1442 57 H -5.7911 -2.2629 -1.2828 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 1 22 1 3 2 23 1 4 2 28 1 5 3 31 ar 6 3 32 ar 7 4 19 2 8 5 24 1 9 5 44 1 10 6 24 2 11 7 25 2 12 8 17 1 13 8 19 am 14 8 20 1 15 9 25 am 16 9 39 1 17 9 18 1 18 10 14 ar 19 10 28 ar 20 10 29 1 21 11 30 1 22 11 33 1 23 11 34 1 24 12 27 ar 25 12 32 ar 26 13 15 ar 27 13 28 ar 28 14 15 ar 29 16 32 1 30 16 56 1 31 16 57 1 32 17 18 1 33 17 35 1 34 18 19 1 35 18 36 1 36 20 21 2 37 20 24 1 38 21 22 1 39 21 23 1 40 22 37 1 41 22 38 1 42 23 40 1 43 23 41 1 44 25 26 1 45 26 27 1 46 26 42 1 47 26 43 1 48 27 31 ar 49 29 30 1 50 29 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 31 49 1 55 33 50 1 56 33 51 1 57 33 52 1 58 34 53 1 59 34 54 1 60 34 55 1 @MOLECULE CEFIXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.6035 0.7268 0.0044 S.3 1 UNK1 -0.1308 2 S -2.8230 2.7334 5.2874 S.2 0 UNK0 -0.0604 3 O 0.5487 -1.9842 3.2847 O.2 1 UNK1 -0.2731 4 O 3.0342 -2.8261 1.3397 O.3 1 UNK1 -0.4762 5 O 4.0980 -0.9388 2.0107 O.2 1 UNK1 -0.2437 6 O -3.9386 -1.3806 0.7258 O.2 0 UNK0 -0.2683 7 O -6.2383 -0.8900 2.0062 O.2 0 UNK0 -0.3816 8 O -7.9316 -3.1242 1.9147 O.3 0 UNK0 -0.4782 9 O -9.2048 -1.6979 0.6343 O.2 0 UNK0 -0.2471 10 N 0.7601 -1.2445 1.0404 N.am 1 UNK1 -0.2487 11 N -2.2184 -0.9396 2.1277 N.am 1 UNK1 -0.2963 12 N -5.5939 0.1452 2.6991 N.2 0 UNK0 -0.0771 13 N -2.4889 1.9622 2.8301 N.ar 0 UNK0 -0.2233 14 N -0.9394 3.6636 3.5153 N.pl3 0 UNK0 -0.3375 15 C -0.4951 -1.0638 0.3124 C.3 1 UNK1 0.1043 16 C -1.2199 -1.7703 1.4665 C.3 1 UNK1 0.1286 17 C 0.1353 -1.7305 2.1735 C.2 1 UNK1 0.2440 18 C 2.0504 -0.7725 0.7589 C.2 1 UNK1 0.1259 19 C 1.0160 0.9467 -0.7868 C.3 1 UNK1 0.0226 20 C 2.2226 0.2860 -0.0941 C.2 1 UNK1 -0.0096 21 C 3.1631 -1.4689 1.4134 C.2 1 UNK1 0.3517 22 C -3.4880 -0.7956 1.7119 C.2 0 UNK0 0.2684 23 C 3.5567 0.8026 -0.4331 C.2 1 UNK1 -0.0629 24 C -4.3226 0.1627 2.5702 C.2 0 UNK0 0.1898 25 C 3.8191 1.7662 -1.3338 C.2 1 UNK1 -0.0983 26 C -3.5489 1.1889 3.3260 C.ar 0 UNK0 0.1067 27 C -3.8636 1.4979 4.6308 C.ar 0 UNK0 0.0067 28 C -1.9988 2.8031 3.7395 C.ar 0 UNK0 0.1562 29 C -7.6319 -0.7711 2.2358 C.3 0 UNK0 0.2137 30 C -8.3486 -1.8957 1.4933 C.2 0 UNK0 0.3454 31 H -0.5361 -1.6266 -0.6213 H 1 UNK1 0.0644 32 H -1.5663 -2.7714 1.2049 H 1 UNK1 0.0622 33 H -1.9133 -0.4130 2.9339 H 1 UNK1 0.1499 34 H 0.9545 0.5613 -1.8048 H 1 UNK1 0.0426 35 H 1.1640 2.0236 -0.8575 H 1 UNK1 0.0426 36 H 4.4343 0.4076 0.0514 H 1 UNK1 0.0615 37 H 4.8381 2.0788 -1.5092 H 1 UNK1 0.0535 38 H 3.0534 2.2592 -1.9125 H 1 UNK1 0.0535 39 H 3.7293 -3.2736 1.7967 H 1 UNK1 0.2954 40 H -4.6402 1.0701 5.2481 H 0 UNK0 0.0716 41 H -7.8576 -0.8448 3.3012 H 0 UNK0 0.0843 42 H -7.9995 0.1927 1.8784 H 0 UNK0 0.0843 43 H -0.6074 4.2918 4.2327 H 0 UNK0 0.1442 44 H -0.4776 3.7028 2.6182 H 0 UNK0 0.1442 45 H -8.3703 -3.8251 1.4584 H 0 UNK0 0.2952 @BOND 1 1 15 1 2 1 19 1 3 2 27 ar 4 2 28 ar 5 3 17 2 6 4 21 1 7 4 39 1 8 5 21 2 9 6 22 2 10 7 12 1 11 7 29 1 12 8 30 1 13 8 45 1 14 9 30 2 15 10 15 1 16 10 17 am 17 10 18 1 18 11 22 am 19 11 33 1 20 11 16 1 21 12 24 2 22 13 26 ar 23 13 28 ar 24 14 28 1 25 14 43 1 26 14 44 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 23 1 37 22 24 1 38 23 25 2 39 23 36 1 40 24 26 1 41 25 37 1 42 25 38 1 43 26 27 ar 44 27 40 1 45 29 30 1 46 29 41 1 47 29 42 1 @MOLECULE CEFIXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1657 -1.6322 -1.2141 S.3 1 UNK1 -0.1308 2 S -2.8846 2.4095 5.7094 S.2 0 UNK0 -0.0604 3 O 0.5900 -2.1031 3.2360 O.2 1 UNK1 -0.2731 4 O 2.3749 0.4875 2.8808 O.3 1 UNK1 -0.4762 5 O 4.0538 -0.7620 2.0021 O.2 1 UNK1 -0.2437 6 O -3.8720 -1.0812 0.6350 O.2 0 UNK0 -0.2683 7 O -6.2272 -0.7263 1.8925 O.2 0 UNK0 -0.3816 8 O -7.9767 -2.8735 1.4526 O.3 0 UNK0 -0.4782 9 O -9.1424 -1.2623 0.2949 O.2 0 UNK0 -0.2471 10 N 0.6867 -0.9624 1.1571 N.am 1 UNK1 -0.2487 11 N -2.2552 -0.9908 2.2182 N.am 1 UNK1 -0.2963 12 N -5.5894 0.1976 2.7336 N.2 0 UNK0 -0.0771 13 N -2.3839 1.8086 3.2326 N.ar 0 UNK0 -0.2233 14 N -0.7836 3.3213 4.1915 N.pl3 0 UNK0 -0.3375 15 C -0.5602 -0.9039 0.3983 C.3 1 UNK1 0.1043 16 C -1.2309 -1.7342 1.4974 C.3 1 UNK1 0.1286 17 C 0.1281 -1.6801 2.1979 C.2 1 UNK1 0.2440 18 C 1.9790 -0.5443 0.8084 C.2 1 UNK1 0.1259 19 C 1.2659 -0.5901 -1.6220 C.3 1 UNK1 0.0226 20 C 2.3098 -0.3738 -0.5099 C.2 1 UNK1 -0.0096 21 C 2.9181 -0.3002 1.9070 C.2 1 UNK1 0.3517 22 C -3.4726 -0.6940 1.7340 C.2 0 UNK0 0.2684 23 C 3.6482 0.0731 -0.9224 C.2 1 UNK1 -0.0629 24 C -4.3135 0.1840 2.6660 C.2 0 UNK0 0.1898 25 C 4.0214 0.3710 -2.1795 C.2 1 UNK1 -0.0983 26 C -3.5389 1.0850 3.5691 C.ar 0 UNK0 0.1067 27 C -3.9475 1.3160 4.8643 C.ar 0 UNK0 0.0067 28 C -1.9193 2.5337 4.2492 C.ar 0 UNK0 0.1562 29 C -7.6267 -0.5869 2.0682 C.3 0 UNK0 0.2137 30 C -8.3368 -1.5901 1.1631 C.2 0 UNK0 0.3454 31 H -0.9502 0.1105 0.2928 H 1 UNK1 0.0644 32 H -1.5401 -2.7259 1.1641 H 1 UNK1 0.0622 33 H -1.9999 -0.6290 3.1262 H 1 UNK1 0.1499 34 H 1.7315 -1.0541 -2.4907 H 1 UNK1 0.0426 35 H 0.8975 0.3866 -1.9364 H 1 UNK1 0.0426 36 H 4.4331 0.1881 -0.1928 H 1 UNK1 0.0615 37 H 5.0339 0.6883 -2.3822 H 1 UNK1 0.0535 38 H 3.3513 0.3147 -3.0235 H 1 UNK1 0.0535 39 H 2.9655 0.6113 3.6075 H 1 UNK1 0.2954 40 H -4.8057 0.9047 5.3757 H 0 UNK0 0.0716 41 H -7.9088 -0.7781 3.1051 H 0 UNK0 0.0843 42 H -7.9475 0.4246 1.8117 H 0 UNK0 0.0843 43 H -0.4906 3.8824 4.9782 H 0 UNK0 0.1442 44 H -0.2530 3.4137 3.3374 H 0 UNK0 0.1442 45 H -8.4114 -3.4998 0.8952 H 0 UNK0 0.2952 @BOND 1 1 15 1 2 1 19 1 3 2 27 ar 4 2 28 ar 5 3 17 2 6 4 21 1 7 4 39 1 8 5 21 2 9 6 22 2 10 7 12 1 11 7 29 1 12 8 30 1 13 8 45 1 14 9 30 2 15 10 15 1 16 10 17 am 17 10 18 1 18 11 22 am 19 11 33 1 20 11 16 1 21 12 24 2 22 13 26 ar 23 13 28 ar 24 14 28 1 25 14 43 1 26 14 44 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 23 1 37 22 24 1 38 23 25 2 39 23 36 1 40 24 26 1 41 25 37 1 42 25 38 1 43 26 27 ar 44 27 40 1 45 29 30 1 46 29 41 1 47 29 42 1 @MOLECULE CEFIXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0953 0.7012 1.7182 S.3 1 UNK1 -0.1308 2 S -4.6399 5.2937 3.8347 S.2 0 UNK0 -0.0604 3 O -0.5172 -2.8921 2.6328 O.2 1 UNK1 -0.2731 4 O -0.4868 -3.3155 -0.5014 O.3 1 UNK1 -0.4762 5 O 1.5909 -4.2213 -0.3909 O.2 1 UNK1 -0.2437 6 O -1.4907 2.2037 3.4565 O.2 0 UNK0 -0.2683 7 O -4.1155 -0.4718 1.8138 O.2 0 UNK0 -0.3816 8 O -3.7091 -3.1782 1.7286 O.3 0 UNK0 -0.4782 9 O -4.9802 -3.0722 -0.1875 O.2 0 UNK0 -0.2471 10 N 0.5257 -1.3149 1.1993 N.am 1 UNK1 -0.2487 11 N -1.7767 0.0660 2.7927 N.am 1 UNK1 -0.2963 12 N -4.6215 0.6917 2.4100 N.2 0 UNK0 -0.0771 13 N -5.1237 2.8503 4.5822 N.ar 0 UNK0 -0.2233 14 N -6.2576 4.5015 5.9094 N.pl3 0 UNK0 -0.3375 15 C 0.3947 0.0886 1.5839 C.3 1 UNK1 0.1043 16 C -0.3844 -0.3573 2.8244 C.3 1 UNK1 0.1286 17 C -0.1995 -1.7759 2.2817 C.2 1 UNK1 0.2440 18 C 1.2698 -1.9055 0.1680 C.2 1 UNK1 0.1259 19 C 2.6797 0.1974 0.0730 C.3 1 UNK1 0.0226 20 C 2.3238 -1.2291 -0.3874 C.2 1 UNK1 -0.0096 21 C 0.8568 -3.2426 -0.2693 C.2 1 UNK1 0.3517 22 C -2.2311 1.2938 3.0801 C.2 0 UNK0 0.2684 23 C 3.1246 -1.8017 -1.4792 C.2 1 UNK1 -0.0629 24 C -3.7489 1.4783 2.9228 C.2 0 UNK0 0.1898 25 C 4.1032 -1.1675 -2.1490 C.2 1 UNK1 -0.0983 26 C -4.2401 2.7507 3.5005 C.ar 0 UNK0 0.1067 27 C -3.8964 3.9749 2.9712 C.ar 0 UNK0 0.0067 28 C -5.4175 4.1159 4.8800 C.ar 0 UNK0 0.1562 29 C -5.1987 -1.3219 1.4837 C.3 0 UNK0 0.2137 30 C -4.6306 -2.6120 0.8968 C.2 0 UNK0 0.3454 31 H -0.1859 0.6770 0.8706 H 1 UNK1 0.0644 32 H 0.1336 -0.1490 3.7616 H 1 UNK1 0.0622 33 H -2.4606 -0.6168 2.4906 H 1 UNK1 0.1499 34 H 2.2816 0.8998 -0.6596 H 1 UNK1 0.0426 35 H 3.7610 0.3285 0.0908 H 1 UNK1 0.0426 36 H 2.9514 -2.8127 -1.8100 H 1 UNK1 0.0615 37 H 4.6381 -1.6779 -2.9365 H 1 UNK1 0.0535 38 H 4.3940 -0.1485 -1.9451 H 1 UNK1 0.0535 39 H -0.7535 -4.1838 -0.7607 H 1 UNK1 0.2954 40 H -3.2470 4.1806 2.1329 H 0 UNK0 0.0716 41 H -5.7892 -1.5631 2.3694 H 0 UNK0 0.0843 42 H -5.8564 -0.8425 0.7563 H 0 UNK0 0.0843 43 H -6.4474 5.4747 6.1002 H 0 UNK0 0.1442 44 H -6.6997 3.8193 6.5082 H 0 UNK0 0.1442 45 H -3.3481 -3.9773 1.3775 H 0 UNK0 0.2952 @BOND 1 1 15 1 2 1 19 1 3 2 27 ar 4 2 28 ar 5 3 17 2 6 4 21 1 7 4 39 1 8 5 21 2 9 6 22 2 10 7 12 1 11 7 29 1 12 8 30 1 13 8 45 1 14 9 30 2 15 10 15 1 16 10 17 am 17 10 18 1 18 11 22 am 19 11 33 1 20 11 16 1 21 12 24 2 22 13 26 ar 23 13 28 ar 24 14 28 1 25 14 43 1 26 14 44 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 23 1 37 22 24 1 38 23 25 2 39 23 36 1 40 24 26 1 41 25 37 1 42 25 38 1 43 26 27 ar 44 27 40 1 45 29 30 1 46 29 41 1 47 29 42 1 @MOLECULE CEFIXIME 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2964 1.0287 0.2231 S.3 1 UNK1 -0.1308 2 S -4.4721 4.1888 6.2156 S.2 0 UNK0 -0.0604 3 O -0.6314 -2.2443 3.2334 O.2 1 UNK1 -0.2731 4 O 1.4431 -3.9743 1.5438 O.3 1 UNK1 -0.4762 5 O -0.2259 -4.2393 0.0238 O.2 1 UNK1 -0.2437 6 O -1.7085 0.6611 5.1298 O.2 0 UNK0 -0.2683 7 O -3.1020 0.2358 1.5915 O.2 0 UNK0 -0.3816 8 O -2.7860 -2.1637 0.2386 O.3 0 UNK0 -0.4782 9 O -2.5168 -0.7608 -1.5652 O.2 0 UNK0 -0.2471 10 N 0.6439 -1.2447 1.5008 N.am 1 UNK1 -0.2487 11 N -0.9703 0.9376 2.9962 N.am 1 UNK1 -0.2963 12 N -3.8063 1.1935 2.3423 N.2 0 UNK0 -0.0771 13 N -5.3754 2.4372 4.5236 N.ar 0 UNK0 -0.2233 14 N -7.1060 3.5679 5.7481 N.pl3 0 UNK0 -0.3375 15 C 0.9707 0.1716 1.6808 C.3 1 UNK1 0.1043 16 C 0.2460 0.1391 3.0317 C.3 1 UNK1 0.1286 17 C -0.0250 -1.3356 2.7073 C.2 1 UNK1 0.2440 18 C 0.7382 -2.0696 0.3675 C.2 1 UNK1 0.1259 19 C 1.0735 -0.0026 -1.0494 C.3 1 UNK1 0.0226 20 C 0.9176 -1.5227 -0.8754 C.2 1 UNK1 -0.0096 21 C 0.5920 -3.5105 0.5831 C.2 1 UNK1 0.3517 22 C -1.8985 1.0018 3.9620 C.2 0 UNK0 0.2684 23 C 0.9957 -2.3549 -2.0849 C.2 1 UNK1 -0.0629 24 C -3.2501 1.5004 3.4559 C.2 0 UNK0 0.1898 25 C 1.3153 -1.9201 -3.3166 C.2 1 UNK1 -0.0983 26 C -3.9792 2.3803 4.4103 C.ar 0 UNK0 0.1067 27 C -3.3464 3.2816 5.2418 C.ar 0 UNK0 0.0067 28 C -5.7816 3.3236 5.4318 C.ar 0 UNK0 0.1562 29 C -3.7731 0.0156 0.3655 C.3 0 UNK0 0.2137 30 C -2.9589 -0.9942 -0.4427 C.2 0 UNK0 0.3454 31 H 2.0426 0.3508 1.7798 H 1 UNK1 0.0644 32 H 0.9008 0.3309 3.8827 H 1 UNK1 0.0622 33 H -1.2503 1.2638 2.0812 H 1 UNK1 0.1499 34 H 0.6349 0.3206 -1.9925 H 1 UNK1 0.0426 35 H 2.1371 0.2336 -1.0876 H 1 UNK1 0.0426 36 H 0.7845 -3.4107 -2.0335 H 1 UNK1 0.0615 37 H 1.3389 -2.6126 -4.1452 H 1 UNK1 0.0535 38 H 1.5613 -0.8924 -3.5349 H 1 UNK1 0.0535 39 H 1.3147 -4.8935 1.7193 H 1 UNK1 0.2954 40 H -2.2877 3.4684 5.3478 H 0 UNK0 0.0716 41 H -4.7764 -0.3776 0.5373 H 0 UNK0 0.0843 42 H -3.8627 0.9463 -0.1976 H 0 UNK0 0.0843 43 H -7.3651 4.2410 6.4548 H 0 UNK0 0.1442 44 H -7.8538 3.0581 5.3005 H 0 UNK0 0.1442 45 H -2.2723 -2.7933 -0.2442 H 0 UNK0 0.2952 @BOND 1 1 15 1 2 1 19 1 3 2 27 ar 4 2 28 ar 5 3 17 2 6 4 21 1 7 4 39 1 8 5 21 2 9 6 22 2 10 7 12 1 11 7 29 1 12 8 30 1 13 8 45 1 14 9 30 2 15 10 15 1 16 10 17 am 17 10 18 1 18 11 22 am 19 11 33 1 20 11 16 1 21 12 24 2 22 13 26 ar 23 13 28 ar 24 14 28 1 25 14 43 1 26 14 44 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 23 1 37 22 24 1 38 23 25 2 39 23 36 1 40 24 26 1 41 25 37 1 42 25 38 1 43 26 27 ar 44 27 40 1 45 29 30 1 46 29 41 1 47 29 42 1 @MOLECULE CEFMETAZOLE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0435 1.1023 0.6820 C.3 1 LIG1 0.2424 2 N 0.9608 -0.2106 -0.6057 N.am 1 LIG1 -0.2439 3 C -0.3082 -0.2165 -0.0593 C.2 1 LIG1 0.2746 4 C 1.3598 1.0281 0.0643 C.3 1 LIG1 0.1322 5 C 5.8910 -2.2129 -4.0934 C.ar 1 LIG1 0.2094 6 C 1.6410 -0.9754 -1.5606 C.2 1 LIG1 0.1229 7 N 7.1443 -2.6837 -4.0964 N.ar 1 LIG1 -0.2233 8 N 5.3276 -2.3915 -5.2830 N.ar 1 LIG1 -0.1015 9 N 6.3133 -3.0069 -6.0310 N.ar 1 LIG1 -0.0222 10 N 7.3959 -3.1831 -5.3307 N.ar 1 LIG1 -0.0435 11 S 1.8777 2.1603 -1.2624 S.3 1 LIG1 -0.1285 12 C 2.6115 -0.3887 -2.3179 C.2 1 LIG1 -0.0211 13 N -0.0494 0.9679 2.1383 N.am 1 LIG1 -0.2773 14 C 1.3048 -2.3955 -1.6720 C.2 1 LIG1 0.3514 15 S 5.1479 -1.4675 -2.6746 S.3 1 LIG1 -0.0801 16 N -3.5320 0.6918 7.9585 N.1 1 LIG1 -0.1957 17 C 3.0454 1.0723 -2.1344 C.3 1 LIG1 0.0197 18 C 0.4047 1.8902 3.0004 C.2 1 LIG1 0.2254 19 O -1.2396 -0.9838 -0.1784 O.2 1 LIG1 -0.2701 20 C 3.4931 -1.1122 -3.3375 C.3 1 LIG1 0.0253 21 C -2.5142 0.8438 7.4299 C.1 1 LIG1 0.0732 22 O -0.8344 2.1780 0.1707 O.3 1 LIG1 -0.3492 23 O 1.1975 -2.9958 -0.4506 O.3 1 LIG1 -0.4763 24 O 1.0935 -3.0093 -2.7155 O.2 1 LIG1 -0.2437 25 O 0.9219 2.9490 2.6477 O.2 1 LIG1 -0.2748 26 C 8.1508 -2.7191 -3.0544 C.3 1 LIG1 0.0346 27 S -1.4694 1.3939 5.0004 S.3 1 LIG1 -0.1365 28 C -1.2205 1.0367 6.7588 C.3 1 LIG1 0.0811 29 C 0.2615 1.5660 4.4853 C.3 1 LIG1 0.0712 30 C -2.2092 2.1743 0.5371 C.3 1 LIG1 0.0396 31 H 2.1622 0.8786 0.7892 H 1 LIG1 0.0672 32 H -0.4579 0.1243 2.5142 H 1 LIG1 0.1520 33 H 3.2411 1.5235 -3.1073 H 1 LIG1 0.0423 34 H 3.9880 1.0831 -1.5871 H 1 LIG1 0.0423 35 H 3.0645 -2.0421 -3.6994 H 1 LIG1 0.0427 36 H 3.5934 -0.4795 -4.2199 H 1 LIG1 0.0427 37 H 0.9434 -3.9028 -0.5228 H 1 LIG1 0.2954 38 H 9.0666 -3.1844 -3.4213 H 1 LIG1 0.0474 39 H 8.3759 -1.7034 -2.7284 H 1 LIG1 0.0474 40 H 7.7783 -3.2922 -2.2051 H 1 LIG1 0.0474 41 H -0.6238 0.1324 6.8779 H 1 LIG1 0.0531 42 H -0.6942 1.8617 7.2389 H 1 LIG1 0.0531 43 H 0.7950 0.6406 4.7042 H 1 LIG1 0.0471 44 H 0.7290 2.3534 5.0776 H 1 LIG1 0.0471 45 H -2.7037 3.0306 0.0792 H 1 LIG1 0.0524 46 H -2.7212 1.2760 0.1925 H 1 LIG1 0.0524 47 H -2.3402 2.2587 1.6162 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 13 1 4 1 22 1 5 2 4 1 6 2 6 1 7 2 3 am 8 3 19 2 9 4 11 1 10 4 31 1 11 5 15 1 12 5 7 ar 13 5 8 ar 14 6 14 1 15 6 12 2 16 7 10 ar 17 7 26 1 18 8 9 ar 19 9 10 ar 20 11 17 1 21 12 17 1 22 12 20 1 23 13 18 am 24 13 32 1 25 14 23 1 26 14 24 2 27 15 20 1 28 16 21 3 29 17 33 1 30 17 34 1 31 18 25 2 32 18 29 1 33 20 35 1 34 20 36 1 35 21 28 1 36 22 30 1 37 23 37 1 38 26 38 1 39 26 39 1 40 26 40 1 41 27 29 1 42 27 28 1 43 28 41 1 44 28 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFMETAZOLE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6491 0.4624 0.6284 C.3 1 LIG1 0.2424 2 N 0.9812 0.2622 -0.6687 N.am 1 LIG1 -0.2439 3 C 0.1112 1.3046 -0.4091 C.2 1 LIG1 0.2746 4 C 0.4708 -0.5757 0.4199 C.3 1 LIG1 0.1322 5 C 6.0250 -2.6784 -3.1793 C.ar 1 LIG1 0.2094 6 C 2.1242 0.1124 -1.4599 C.2 1 LIG1 0.1229 7 N 6.4754 -3.7406 -3.8586 N.ar 1 LIG1 -0.2233 8 N 6.9454 -1.7210 -3.1559 N.ar 1 LIG1 -0.1015 9 N 8.0026 -2.2556 -3.8674 N.ar 1 LIG1 -0.0222 10 N 7.7290 -3.4564 -4.2876 N.ar 1 LIG1 -0.0435 11 S 1.8819 -0.7689 1.5624 S.3 1 LIG1 -0.1285 12 C 3.1757 -0.6113 -0.9797 C.2 1 LIG1 -0.0211 13 N -0.6455 1.0780 1.9519 N.am 1 LIG1 -0.2773 14 C 2.1064 0.7052 -2.7994 C.2 1 LIG1 0.3514 15 S 4.4221 -2.6203 -2.4391 S.3 1 LIG1 -0.0801 16 N 2.7438 3.4096 7.3614 N.1 1 LIG1 -0.1957 17 C 3.1444 -1.3278 0.3779 C.3 1 LIG1 0.0197 18 C -1.0850 0.4953 3.0780 C.2 1 LIG1 0.2254 19 O 0.0349 2.4297 -0.8542 O.2 1 LIG1 -0.2701 20 C 4.4538 -0.9370 -1.7543 C.3 1 LIG1 0.0253 21 C 1.7377 3.0664 6.9049 C.1 1 LIG1 0.0732 22 O -1.9714 0.0819 0.2108 O.3 1 LIG1 -0.3492 23 O 0.8938 0.5598 -3.4104 O.3 1 LIG1 -0.4763 24 O 3.0292 1.3115 -3.3385 O.2 1 LIG1 -0.2437 25 O -1.5547 -0.6413 3.1144 O.2 1 LIG1 -0.2748 26 C 5.8524 -5.0148 -4.1564 C.3 1 LIG1 0.0346 27 S 0.7443 1.6886 4.8045 S.3 1 LIG1 -0.1365 28 C 0.4589 2.6307 6.3252 C.3 1 LIG1 0.0811 29 C -0.9747 1.3185 4.3586 C.3 1 LIG1 0.0712 30 C -2.1917 -0.3549 -1.1290 C.3 1 LIG1 0.0396 31 H 0.1102 -1.5504 0.0905 H 1 LIG1 0.0672 32 H -0.2689 2.0127 2.0150 H 1 LIG1 0.1520 33 H 4.1127 -1.2294 0.8690 H 1 LIG1 0.0423 34 H 2.9891 -2.3918 0.1990 H 1 LIG1 0.0423 35 H 4.6625 -0.2419 -2.5616 H 1 LIG1 0.0427 36 H 5.3026 -0.8480 -1.0756 H 1 LIG1 0.0427 37 H 0.8724 0.9756 -4.2584 H 1 LIG1 0.2954 38 H 6.5255 -5.6435 -4.7408 H 1 LIG1 0.0474 39 H 5.6065 -5.5280 -3.2266 H 1 LIG1 0.0474 40 H 4.9376 -4.8505 -4.7262 H 1 LIG1 0.0474 41 H -0.1498 3.5099 6.1139 H 1 LIG1 0.0531 42 H -0.0674 2.0155 7.0550 H 1 LIG1 0.0531 43 H -1.5229 2.2528 4.2342 H 1 LIG1 0.0471 44 H -1.4444 0.7783 5.1814 H 1 LIG1 0.0471 45 H -3.2280 -0.6768 -1.2292 H 1 LIG1 0.0524 46 H -2.0336 0.4459 -1.8519 H 1 LIG1 0.0524 47 H -1.5607 -1.2015 -1.3980 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 13 1 4 1 22 1 5 2 4 1 6 2 6 1 7 2 3 am 8 3 19 2 9 4 11 1 10 4 31 1 11 5 15 1 12 5 7 ar 13 5 8 ar 14 6 14 1 15 6 12 2 16 7 10 ar 17 7 26 1 18 8 9 ar 19 9 10 ar 20 11 17 1 21 12 17 1 22 12 20 1 23 13 18 am 24 13 32 1 25 14 23 1 26 14 24 2 27 15 20 1 28 16 21 3 29 17 33 1 30 17 34 1 31 18 25 2 32 18 29 1 33 20 35 1 34 20 36 1 35 21 28 1 36 22 30 1 37 23 37 1 38 26 38 1 39 26 39 1 40 26 40 1 41 27 29 1 42 27 28 1 43 28 41 1 44 28 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFMETAZOLE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2616 1.2400 0.4522 C.3 1 LIG1 0.2424 2 N 0.8461 -0.1269 -0.6810 N.am 1 LIG1 -0.2439 3 C -0.4778 -0.0869 -0.2900 C.2 1 LIG1 0.2746 4 C 1.2271 1.0324 0.1285 C.3 1 LIG1 0.1322 5 C 6.1453 -2.5598 -3.2199 C.ar 1 LIG1 0.2094 6 C 1.6442 -1.0614 -1.3496 C.2 1 LIG1 0.1229 7 N 7.1639 -2.3782 -4.0695 N.ar 1 LIG1 -0.2233 8 N 6.0551 -3.8390 -2.8737 N.ar 1 LIG1 -0.1015 9 N 7.0862 -4.4463 -3.5650 N.ar 1 LIG1 -0.0222 10 N 7.7491 -3.5826 -4.2777 N.ar 1 LIG1 -0.0435 11 S 2.4357 0.3930 1.3378 S.3 1 LIG1 -0.1285 12 C 2.9311 -1.2537 -0.9405 C.2 1 LIG1 -0.0211 13 N -0.5907 1.1723 1.8762 N.am 1 LIG1 -0.2773 14 C 1.0600 -1.7586 -2.4978 C.2 1 LIG1 0.3514 15 S 5.1046 -1.2418 -2.6718 S.3 1 LIG1 -0.0801 16 N 0.4545 -1.5664 8.0004 N.1 1 LIG1 -0.1957 17 C 3.5749 -0.4450 0.1945 C.3 1 LIG1 0.0197 18 C -0.3222 2.1276 2.7797 C.2 1 LIG1 0.2254 19 O -1.4016 -0.8505 -0.4738 O.2 1 LIG1 -0.2701 20 C 3.9490 -2.1710 -1.6205 C.3 1 LIG1 0.0253 21 C 0.0094 -0.7009 7.3749 C.1 1 LIG1 0.0732 22 O -0.8315 2.3458 -0.2524 O.3 1 LIG1 -0.3492 23 O 0.3001 -0.9292 -3.2716 O.3 1 LIG1 -0.4763 24 O 1.1710 -2.9553 -2.7542 O.2 1 LIG1 -0.2437 25 O 0.2165 3.1963 2.4948 O.2 1 LIG1 -0.2748 26 C 7.6598 -1.1819 -4.7201 C.3 1 LIG1 0.0346 27 S 0.1625 0.4114 4.9180 S.3 1 LIG1 -0.1365 28 C -0.5568 0.3990 6.5805 C.3 1 LIG1 0.0811 29 C -0.7233 1.8336 4.2228 C.3 1 LIG1 0.0712 30 C -2.2505 2.4476 -0.2173 C.3 1 LIG1 0.0396 31 H 1.6541 1.8467 -0.4588 H 1 LIG1 0.0672 32 H -1.0304 0.3225 2.1989 H 1 LIG1 0.1520 33 H 4.2233 0.3109 -0.2490 H 1 LIG1 0.0423 34 H 4.2128 -1.0944 0.7943 H 1 LIG1 0.0423 35 H 4.5152 -2.6928 -0.8485 H 1 LIG1 0.0427 36 H 3.4970 -2.9549 -2.2202 H 1 LIG1 0.0427 37 H -0.1075 -1.3881 -3.9896 H 1 LIG1 0.2954 38 H 8.5158 -1.4167 -5.3540 H 1 LIG1 0.0474 39 H 6.8721 -0.7470 -5.3357 H 1 LIG1 0.0474 40 H 7.9658 -0.4558 -3.9666 H 1 LIG1 0.0474 41 H -0.3496 1.3419 7.0865 H 1 LIG1 0.0531 42 H -1.6376 0.2706 6.5214 H 1 LIG1 0.0531 43 H -0.5261 2.7094 4.8421 H 1 LIG1 0.0471 44 H -1.7963 1.6450 4.2662 H 1 LIG1 0.0471 45 H -2.5607 3.3226 -0.7880 H 1 LIG1 0.0524 46 H -2.7329 1.5773 -0.6623 H 1 LIG1 0.0524 47 H -2.6222 2.5708 0.8000 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 13 1 4 1 22 1 5 2 4 1 6 2 6 1 7 2 3 am 8 3 19 2 9 4 11 1 10 4 31 1 11 5 15 1 12 5 7 ar 13 5 8 ar 14 6 14 1 15 6 12 2 16 7 10 ar 17 7 26 1 18 8 9 ar 19 9 10 ar 20 11 17 1 21 12 17 1 22 12 20 1 23 13 18 am 24 13 32 1 25 14 23 1 26 14 24 2 27 15 20 1 28 16 21 3 29 17 33 1 30 17 34 1 31 18 25 2 32 18 29 1 33 20 35 1 34 20 36 1 35 21 28 1 36 22 30 1 37 23 37 1 38 26 38 1 39 26 39 1 40 26 40 1 41 27 29 1 42 27 28 1 43 28 41 1 44 28 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFMETAZOLE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2691 0.5263 0.8297 C.3 1 LIG1 0.2424 2 N 1.2883 0.3113 -0.5617 N.am 1 LIG1 -0.2439 3 C 0.6096 1.4130 -0.0750 C.2 1 LIG1 0.2746 4 C 0.5733 -0.6418 0.2908 C.3 1 LIG1 0.1322 5 C 5.5561 -2.9379 -3.9880 C.ar 1 LIG1 0.2094 6 C 2.2303 0.0823 -1.5721 C.2 1 LIG1 0.1229 7 N 6.6769 -3.6701 -3.9819 N.ar 1 LIG1 -0.2233 8 N 5.2735 -2.5362 -5.2222 N.ar 1 LIG1 -0.1015 9 N 6.2941 -3.0663 -5.9885 N.ar 1 LIG1 -0.0222 10 N 7.1316 -3.7416 -5.2564 N.ar 1 LIG1 -0.0435 11 S -0.1151 -1.9007 -0.8283 S.3 1 LIG1 -0.1285 12 C 2.2826 -1.1397 -2.1751 C.2 1 LIG1 -0.0211 13 N -0.0489 0.7861 2.2487 N.am 1 LIG1 -0.2773 14 C 3.1545 1.1648 -1.9112 C.2 1 LIG1 0.3514 15 S 4.6268 -2.5910 -2.5262 S.3 1 LIG1 -0.0801 16 N -1.3008 4.4926 7.7897 N.1 1 LIG1 -0.1957 17 C 1.3908 -2.3170 -1.7579 C.3 1 LIG1 0.0197 18 C -0.4518 -0.0077 3.2526 C.2 1 LIG1 0.2254 19 O 0.6946 2.5965 -0.3250 O.2 1 LIG1 -0.2701 20 C 3.3076 -1.5580 -3.2309 C.3 1 LIG1 0.0253 21 C -0.8902 3.5089 7.3401 C.1 1 LIG1 0.0732 22 O -1.6684 0.4776 0.4945 O.3 1 LIG1 -0.3492 23 O 3.6924 1.7483 -0.8005 O.3 1 LIG1 -0.4763 24 O 3.4152 1.5636 -3.0441 O.2 1 LIG1 -0.2437 25 O -1.0247 -1.0823 3.0777 O.2 1 LIG1 -0.2748 26 C 7.3827 -4.3221 -2.8969 C.3 1 LIG1 0.0346 27 S -0.9488 2.0520 5.0659 S.3 1 LIG1 -0.1365 28 C -0.3679 2.2588 6.7693 C.3 1 LIG1 0.0811 29 C -0.1471 0.4735 4.6695 C.3 1 LIG1 0.0712 30 C -2.1317 0.9862 -0.7538 C.3 1 LIG1 0.0396 31 H 1.2208 -1.1039 1.0385 H 1 LIG1 0.0672 32 H 0.4156 1.6514 2.4836 H 1 LIG1 0.1520 33 H 1.9855 -2.9979 -1.1487 H 1 LIG1 0.0423 34 H 1.0798 -2.8750 -2.6413 H 1 LIG1 0.0423 35 H 2.7931 -2.1224 -4.0093 H 1 LIG1 0.0427 36 H 3.7699 -0.7191 -3.7430 H 1 LIG1 0.0427 37 H 4.2595 2.4714 -1.0193 H 1 LIG1 0.2954 38 H 8.2707 -4.8341 -3.2699 H 1 LIG1 0.0474 39 H 7.6862 -3.5791 -2.1591 H 1 LIG1 0.0474 40 H 6.7274 -5.0515 -2.4203 H 1 LIG1 0.0474 41 H -0.7029 1.4237 7.3845 H 1 LIG1 0.0531 42 H 0.7214 2.2887 6.7939 H 1 LIG1 0.0531 43 H -0.4754 -0.2782 5.3883 H 1 LIG1 0.0471 44 H 0.9316 0.5797 4.7875 H 1 LIG1 0.0471 45 H -3.1969 0.7777 -0.8502 H 1 LIG1 0.0524 46 H -2.0056 2.0676 -0.8152 H 1 LIG1 0.0524 47 H -1.6273 0.5196 -1.6002 H 1 LIG1 0.0524 @BOND 1 1 3 1 2 1 4 1 3 1 13 1 4 1 22 1 5 2 4 1 6 2 6 1 7 2 3 am 8 3 19 2 9 4 11 1 10 4 31 1 11 5 15 1 12 5 7 ar 13 5 8 ar 14 6 14 1 15 6 12 2 16 7 10 ar 17 7 26 1 18 8 9 ar 19 9 10 ar 20 11 17 1 21 12 17 1 22 12 20 1 23 13 18 am 24 13 32 1 25 14 23 1 26 14 24 2 27 15 20 1 28 16 21 3 29 17 33 1 30 17 34 1 31 18 25 2 32 18 29 1 33 20 35 1 34 20 36 1 35 21 28 1 36 22 30 1 37 23 37 1 38 26 38 1 39 26 39 1 40 26 40 1 41 27 29 1 42 27 28 1 43 28 41 1 44 28 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @MOLECULE CEFEPIME 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.2214 0.8176 1.4069 S.3 1 LIG1 -0.1309 2 S -3.5102 4.9464 4.3448 S.2 1 LIG1 -0.0604 3 O 0.2385 0.3431 5.7490 O.2 1 LIG1 -0.2731 4 O 2.9676 -1.2370 5.0138 O.3 1 LIG1 -0.4762 5 OXT 4.1788 0.6390 4.6526 O.2 1 LIG1 -0.2437 6 O -3.5999 -1.0128 2.5033 O.2 1 LIG1 -0.2683 7 O -6.1314 -0.2191 2.9186 O.2 1 LIG1 -0.3964 8 N 4.3037 2.6371 1.6159 N.4 1 LIG1 0.2443 9 N 0.9168 -0.1865 3.5406 N.am 1 LIG1 -0.2488 10 N -2.2306 0.2812 3.7566 N.am 1 LIG1 -0.2963 11 N -5.6570 1.0927 3.0623 N.2 1 LIG1 -0.0779 12 N -2.6734 3.0779 2.7469 N.ar 1 LIG1 -0.2233 13 N -1.3237 5.0626 2.6833 N.pl3 1 LIG1 -0.3375 14 C 5.7906 2.8356 1.5533 C.3 1 LIG1 -0.0298 15 C 3.7779 3.2957 0.3815 C.3 1 LIG1 -0.0298 16 C 3.9878 1.1633 1.6558 C.3 1 LIG1 -0.0054 17 C 6.1216 3.5518 0.2417 C.3 1 LIG1 -0.0076 18 C 4.8381 4.2870 -0.0875 C.3 1 LIG1 -0.0076 19 C 3.7661 3.3491 2.8107 C.3 1 LIG1 -0.0410 20 C 2.5598 0.7685 2.0925 C.2 1 LIG1 0.0130 21 C -0.1559 -0.5452 2.6148 C.3 1 LIG1 0.1042 22 CA -1.1039 -0.6410 3.8201 C.3 1 LIG1 0.1286 23 CA 2.2399 0.1974 3.2936 C.2 1 LIG1 0.1270 24 C 1.5358 0.8995 0.9523 C.3 1 LIG1 0.0238 25 C 0.0673 -0.0745 4.6238 C.2 1 LIG1 0.2440 26 C 3.2254 -0.0731 4.3477 C.2 1 LIG1 0.3515 27 C -3.3799 0.0401 3.1036 C.2 1 LIG1 0.2684 28 C -4.3875 1.1937 3.1676 C.2 1 LIG1 0.1897 29 C -3.8004 2.5456 3.3906 C.ar 1 LIG1 0.1067 30 C -4.3777 3.4357 4.2689 C.ar 1 LIG1 0.0067 31 C -2.3911 4.3160 3.1488 C.ar 1 LIG1 0.1562 32 C -7.5407 -0.1601 2.7988 C.3 1 LIG1 0.1072 33 H 6.1385 3.4506 2.3854 H 1 LIG1 0.0815 34 H 6.3594 1.9070 1.6173 H 1 LIG1 0.0815 35 H 3.6433 2.5646 -0.4171 H 1 LIG1 0.0815 36 H 2.8144 3.7851 0.5327 H 1 LIG1 0.0815 37 H 4.7145 0.6643 2.2915 H 1 LIG1 0.0865 38 H 4.1806 0.7183 0.6785 H 1 LIG1 0.0865 39 H 6.9824 4.2160 0.3262 H 1 LIG1 0.0319 40 H 6.3375 2.8196 -0.5379 H 1 LIG1 0.0319 41 H 4.7496 4.5358 -1.1455 H 1 LIG1 0.0319 42 H 4.7747 5.2129 0.4861 H 1 LIG1 0.0319 43 H 4.0006 4.4139 2.7667 H 1 LIG1 0.0778 44 H 2.6810 3.2710 2.8874 H 1 LIG1 0.0778 45 H 4.2004 2.9680 3.7332 H 1 LIG1 0.0778 46 H 0.0023 -1.5047 2.1203 H 1 LIG1 0.0644 47 HA -1.3737 -1.6678 4.0723 H 1 LIG1 0.0622 48 H 1.7355 0.1069 0.2308 H 1 LIG1 0.0425 49 H 1.6520 1.8383 0.4221 H 1 LIG1 0.0425 50 H -2.1157 1.1750 4.2130 H 1 LIG1 0.1499 51 H -5.2568 3.2929 4.8806 H 1 LIG1 0.0716 52 H -7.9388 -1.1683 2.6853 H 1 LIG1 0.0687 53 H -7.9965 0.2821 3.6862 H 1 LIG1 0.0687 54 H -7.8407 0.4187 1.9236 H 1 LIG1 0.0687 55 H -1.2393 6.0405 2.9209 H 1 LIG1 0.1442 56 H -0.7843 4.7406 1.8931 H 1 LIG1 0.1442 57 H 3.5873 -1.3965 5.7090 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 24 1 3 2 30 ar 4 2 31 ar 5 3 25 2 6 4 26 1 7 4 57 1 8 5 26 2 9 6 27 2 10 7 11 1 11 7 32 1 12 8 14 1 13 8 15 1 14 8 16 1 15 8 19 1 16 9 21 1 17 9 23 1 18 9 25 am 19 10 22 1 20 10 27 am 21 10 50 1 22 11 28 2 23 12 29 ar 24 12 31 ar 25 13 31 1 26 13 55 1 27 13 56 1 28 14 17 1 29 14 33 1 30 14 34 1 31 15 18 1 32 15 35 1 33 15 36 1 34 16 20 1 35 16 37 1 36 16 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 23 2 46 20 24 1 47 21 22 1 48 21 46 1 49 22 25 1 50 22 47 1 51 23 26 1 52 24 48 1 53 24 49 1 54 27 28 1 55 28 29 1 56 29 30 ar 57 30 51 1 58 32 52 1 59 32 53 1 60 32 54 1 @MOLECULE CEFEPIME 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.9995 -1.3156 2.0331 S.3 1 LIG1 -0.1309 2 S -4.6556 2.6467 6.8258 S.2 1 LIG1 -0.0604 3 O 0.2531 0.7983 6.0037 O.2 1 LIG1 -0.2731 4 O 2.0279 3.0765 4.7536 O.3 1 LIG1 -0.4762 5 OXT 3.9510 1.9414 5.1480 O.2 1 LIG1 -0.2437 6 O -3.0900 -0.7213 2.2443 O.2 1 LIG1 -0.2683 7 O -5.0777 0.6048 1.0463 O.2 1 LIG1 -0.3964 8 N 4.7401 2.0111 1.1694 N.4 1 LIG1 0.2443 9 N 1.0170 0.6473 3.7622 N.am 1 LIG1 -0.2488 10 N -2.1226 0.5556 3.8413 N.am 1 LIG1 -0.2963 11 N -5.2351 1.3720 2.2092 N.2 1 LIG1 -0.0779 12 N -4.2471 3.4138 4.3744 N.ar 1 LIG1 -0.2233 13 N -4.2481 5.2217 5.9570 N.pl3 1 LIG1 -0.3375 14 C 6.1946 2.3710 1.0947 C.3 1 LIG1 -0.0298 15 C 4.3915 1.5216 -0.1975 C.3 1 LIG1 -0.0298 16 C 4.5353 0.9630 2.2266 C.3 1 LIG1 -0.0054 17 C 6.6963 2.0299 -0.3108 C.3 1 LIG1 -0.0076 18 C 5.4376 2.0844 -1.1543 C.3 1 LIG1 -0.0076 19 C 3.9484 3.2347 1.4779 C.3 1 LIG1 -0.0410 20 C 3.0732 0.5777 2.5430 C.2 1 LIG1 0.0130 21 C 0.0872 0.0505 2.8048 C.3 1 LIG1 0.1042 22 CA -0.8852 -0.2049 3.9606 C.3 1 LIG1 0.1286 23 CA 2.3444 1.0629 3.5925 C.2 1 LIG1 0.1270 24 C 2.4759 -0.3941 1.5122 C.3 1 LIG1 0.0238 25 C 0.1566 0.4976 4.8333 C.2 1 LIG1 0.2440 26 C 2.8809 2.0306 4.5510 C.2 1 LIG1 0.3515 27 C -3.1290 0.2464 3.0050 C.2 1 LIG1 0.2684 28 C -4.3241 1.2036 3.0870 C.2 1 LIG1 0.1897 29 C -4.3928 2.0228 4.3216 C.ar 1 LIG1 0.1067 30 C -4.6288 1.4556 5.5538 C.ar 1 LIG1 0.0067 31 C -4.3565 3.8853 5.6165 C.ar 1 LIG1 0.1562 32 C -6.1626 0.8960 0.1847 C.3 1 LIG1 0.1072 33 H 6.3452 3.4374 1.2729 H 1 LIG1 0.0815 34 H 6.8041 1.8586 1.8408 H 1 LIG1 0.0815 35 H 4.4644 0.4341 -0.2406 H 1 LIG1 0.0815 36 H 3.3797 1.7890 -0.5053 H 1 LIG1 0.0815 37 H 5.0484 1.2902 3.1263 H 1 LIG1 0.0865 38 H 5.0743 0.0569 1.9455 H 1 LIG1 0.0865 39 H 7.4727 2.7108 -0.6613 H 1 LIG1 0.0319 40 H 7.1055 1.0186 -0.3244 H 1 LIG1 0.0319 41 H 5.5198 1.5122 -2.0790 H 1 LIG1 0.0319 42 H 5.2001 3.1172 -1.4133 H 1 LIG1 0.0319 43 H 4.1279 4.0164 0.7381 H 1 LIG1 0.0778 44 H 2.8755 3.0395 1.4775 H 1 LIG1 0.0778 45 H 4.2173 3.6393 2.4545 H 1 LIG1 0.0778 46 H -0.2734 0.7606 2.0579 H 1 LIG1 0.0644 47 HA -1.0263 -1.2645 4.1791 H 1 LIG1 0.0622 48 H 3.2240 -1.1287 1.2139 H 1 LIG1 0.0425 49 H 2.1978 0.1661 0.6217 H 1 LIG1 0.0425 50 H -2.2217 1.3649 4.4378 H 1 LIG1 0.1499 51 H -4.7853 0.4132 5.7912 H 1 LIG1 0.0716 52 H -6.0670 0.3125 -0.7310 H 1 LIG1 0.0687 53 H -7.1169 0.6390 0.6473 H 1 LIG1 0.0687 54 H -6.1784 1.9517 -0.0911 H 1 LIG1 0.0687 55 H -4.4118 5.5368 6.9023 H 1 LIG1 0.1442 56 H -4.1503 5.9332 5.2473 H 1 LIG1 0.1442 57 H 2.3492 3.6788 5.4070 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 24 1 3 2 30 ar 4 2 31 ar 5 3 25 2 6 4 26 1 7 4 57 1 8 5 26 2 9 6 27 2 10 7 11 1 11 7 32 1 12 8 14 1 13 8 15 1 14 8 16 1 15 8 19 1 16 9 21 1 17 9 23 1 18 9 25 am 19 10 22 1 20 10 27 am 21 10 50 1 22 11 28 2 23 12 29 ar 24 12 31 ar 25 13 31 1 26 13 55 1 27 13 56 1 28 14 17 1 29 14 33 1 30 14 34 1 31 15 18 1 32 15 35 1 33 15 36 1 34 16 20 1 35 16 37 1 36 16 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 23 2 46 20 24 1 47 21 22 1 48 21 46 1 49 22 25 1 50 22 47 1 51 23 26 1 52 24 48 1 53 24 49 1 54 27 28 1 55 28 29 1 56 29 30 ar 57 30 51 1 58 32 52 1 59 32 53 1 60 32 54 1 @MOLECULE CEFEPIME 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1607 3.9348 2.6160 S.3 1 LIG1 -0.1309 2 S -5.7132 4.7163 3.0307 S.2 1 LIG1 -0.0604 3 O 0.2333 0.4963 5.3852 O.2 1 LIG1 -0.2731 4 O 1.1568 -1.2874 2.9529 O.3 1 LIG1 -0.4762 5 OXT 3.3811 -1.0254 3.2837 O.2 1 LIG1 -0.2437 6 O -2.0459 0.2263 2.4513 O.2 1 LIG1 -0.2683 7 O -4.2608 -1.2723 2.7596 O.2 1 LIG1 -0.3964 8 N 5.4447 1.6516 1.8893 N.4 1 LIG1 0.2443 9 N 0.8425 1.4318 3.2915 N.am 1 LIG1 -0.2488 10 N -2.2402 2.0299 3.8329 N.am 1 LIG1 -0.2963 11 N -4.9873 -0.0836 2.9216 N.2 1 LIG1 -0.0779 12 N -5.8883 2.4849 4.3539 N.ar 1 LIG1 -0.2233 13 N -7.2881 4.2307 5.2291 N.pl3 1 LIG1 -0.3375 14 C 6.5586 0.8140 1.3308 C.3 1 LIG1 -0.0298 15 C 5.7858 3.0529 1.4961 C.3 1 LIG1 -0.0298 16 C 4.1289 1.2000 1.3090 C.3 1 LIG1 -0.0054 17 C 7.4920 1.7308 0.5373 C.3 1 LIG1 -0.0076 18 C 7.2786 3.0845 1.1836 C.3 1 LIG1 -0.0076 19 C 5.4546 1.5478 3.3765 C.3 1 LIG1 -0.0410 20 C 2.8466 1.6871 2.0205 C.2 1 LIG1 0.0130 21 C 0.0177 2.5382 2.8064 C.3 1 LIG1 0.1042 22 CA -0.8388 2.4049 4.0722 C.3 1 LIG1 0.1286 23 CA 2.0232 0.8929 2.7693 C.2 1 LIG1 0.1270 24 C 2.4674 3.1292 1.6395 C.3 1 LIG1 0.0238 25 C 0.1098 1.2591 4.4511 C.2 1 LIG1 0.2440 26 C 2.2890 -0.5276 3.0211 C.2 1 LIG1 0.3515 27 C -2.7399 1.0216 3.0860 C.2 1 LIG1 0.2684 28 C -4.2696 0.9582 3.0894 C.2 1 LIG1 0.1897 29 C -4.9595 2.2505 3.3330 C.ar 1 LIG1 0.1067 30 C -4.7634 3.3465 2.5216 C.ar 1 LIG1 0.0067 31 C -6.3645 3.7297 4.3294 C.ar 1 LIG1 0.1562 32 C -5.1886 -2.3269 2.5841 C.3 1 LIG1 0.1072 33 H 7.1319 0.3425 2.1314 H 1 LIG1 0.0815 34 H 6.2167 -0.0035 0.6947 H 1 LIG1 0.0815 35 H 5.2584 3.3356 0.5838 H 1 LIG1 0.0815 36 H 5.5238 3.7888 2.2579 H 1 LIG1 0.0815 37 H 4.1255 0.1143 1.2553 H 1 LIG1 0.0865 38 H 4.0689 1.4928 0.2597 H 1 LIG1 0.0865 39 H 8.5324 1.4050 0.5657 H 1 LIG1 0.0319 40 H 7.1793 1.7669 -0.5074 H 1 LIG1 0.0319 41 H 7.5600 3.9149 0.5353 H 1 LIG1 0.0319 42 H 7.8590 3.1597 2.1043 H 1 LIG1 0.0319 43 H 6.4108 1.8812 3.7829 H 1 LIG1 0.0778 44 H 4.6848 2.1650 3.8407 H 1 LIG1 0.0778 45 H 5.3114 0.5203 3.7063 H 1 LIG1 0.0778 46 H -0.4970 2.3200 1.8695 H 1 LIG1 0.0644 47 HA -0.7456 3.2795 4.7167 H 1 LIG1 0.0622 48 H 2.1531 3.1266 0.5956 H 1 LIG1 0.0425 49 H 3.3237 3.7915 1.7055 H 1 LIG1 0.0425 50 H -2.9194 2.6072 4.3079 H 1 LIG1 0.1499 51 H -4.1197 3.4328 1.6582 H 1 LIG1 0.0716 52 H -4.6515 -3.2666 2.4555 H 1 LIG1 0.0687 53 H -5.8411 -2.4302 3.4526 H 1 LIG1 0.0687 54 H -5.8052 -2.1696 1.6976 H 1 LIG1 0.0687 55 H -7.6598 5.1650 5.1369 H 1 LIG1 0.1442 56 H -7.6978 3.6413 5.9392 H 1 LIG1 0.1442 57 H 1.3207 -2.1983 3.1417 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 24 1 3 2 30 ar 4 2 31 ar 5 3 25 2 6 4 26 1 7 4 57 1 8 5 26 2 9 6 27 2 10 7 11 1 11 7 32 1 12 8 14 1 13 8 15 1 14 8 16 1 15 8 19 1 16 9 21 1 17 9 23 1 18 9 25 am 19 10 22 1 20 10 27 am 21 10 50 1 22 11 28 2 23 12 29 ar 24 12 31 ar 25 13 31 1 26 13 55 1 27 13 56 1 28 14 17 1 29 14 33 1 30 14 34 1 31 15 18 1 32 15 35 1 33 15 36 1 34 16 20 1 35 16 37 1 36 16 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 23 2 46 20 24 1 47 21 22 1 48 21 46 1 49 22 25 1 50 22 47 1 51 23 26 1 52 24 48 1 53 24 49 1 54 27 28 1 55 28 29 1 56 29 30 ar 57 30 51 1 58 32 52 1 59 32 53 1 60 32 54 1 @MOLECULE CEFEPIME 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3428 2.1506 4.8034 S.3 1 LIG1 -0.1309 2 S -2.6429 4.9076 2.3229 S.2 1 LIG1 -0.0604 3 O -0.2149 -1.3860 2.1673 O.2 1 LIG1 -0.2731 4 O 2.7889 -2.1213 2.9253 O.3 1 LIG1 -0.4762 5 OXT 3.7104 -0.5854 1.5365 O.2 1 LIG1 -0.2437 6 O -3.5714 -1.1377 3.4091 O.2 1 LIG1 -0.2683 7 O -5.9905 0.0945 3.4973 O.2 1 LIG1 -0.3964 8 N 4.3528 2.8210 2.1580 N.4 1 LIG1 0.2443 9 N 1.0189 -0.1844 3.7940 N.am 1 LIG1 -0.2488 10 N -2.0622 0.4215 4.0684 N.am 1 LIG1 -0.2963 11 N -5.3621 1.2477 3.0047 N.2 1 LIG1 -0.0779 12 N -2.1501 2.4070 1.8254 N.ar 1 LIG1 -0.2233 13 N -0.5292 3.9048 0.8790 N.pl3 1 LIG1 -0.3375 14 C 5.4249 2.4487 1.1932 C.3 1 LIG1 -0.0298 15 C 3.1414 2.8948 1.2920 C.3 1 LIG1 -0.0298 16 C 4.2595 1.8167 3.2817 C.3 1 LIG1 -0.0054 17 C 5.0857 3.1164 -0.1460 C.3 1 LIG1 -0.0076 18 C 3.5926 3.4379 -0.0678 C.3 1 LIG1 -0.0076 19 C 4.6607 4.1697 2.7181 C.3 1 LIG1 -0.0410 20 C 2.8407 1.3551 3.6679 C.2 1 LIG1 0.0130 21 C 0.2540 0.3321 4.9285 C.3 1 LIG1 0.1042 22 CA -0.9597 -0.4599 4.4254 C.3 1 LIG1 0.1286 23 CA 2.3016 0.1440 3.3405 C.2 1 LIG1 0.1270 24 C 2.1362 2.3522 4.5984 C.3 1 LIG1 0.0238 25 C -0.0705 -0.8166 3.2278 C.2 1 LIG1 0.2440 26 C 3.0090 -0.8385 2.5136 C.2 1 LIG1 0.3515 27 C -3.2315 0.0397 3.5300 C.2 1 LIG1 0.2684 28 C -4.0862 1.2140 3.0485 C.2 1 LIG1 0.1897 29 C -3.3155 2.4132 2.6083 C.ar 1 LIG1 0.1067 30 C -3.7243 3.6859 2.9390 C.ar 1 LIG1 0.0067 31 C -1.6747 3.6316 1.6053 C.ar 1 LIG1 0.1562 32 C -7.3887 0.2719 3.3646 C.3 1 LIG1 0.1072 33 H 6.4235 2.7083 1.5485 H 1 LIG1 0.0815 34 H 5.4233 1.3714 1.0236 H 1 LIG1 0.0815 35 H 2.7419 1.8966 1.1137 H 1 LIG1 0.0815 36 H 2.3398 3.4900 1.7317 H 1 LIG1 0.0815 37 H 4.7188 2.2234 4.1841 H 1 LIG1 0.0865 38 H 4.8939 0.9550 3.0839 H 1 LIG1 0.0865 39 H 5.6600 4.0348 -0.2741 H 1 LIG1 0.0319 40 H 5.3207 2.4633 -0.9873 H 1 LIG1 0.0319 41 H 3.0295 2.9902 -0.8875 H 1 LIG1 0.0319 42 H 3.4399 4.5168 -0.1165 H 1 LIG1 0.0319 43 H 4.7833 4.9206 1.9371 H 1 LIG1 0.0778 44 H 3.8753 4.5307 3.3787 H 1 LIG1 0.0778 45 H 5.5893 4.1547 3.2908 H 1 LIG1 0.0778 46 H 0.6244 -0.0183 5.8932 H 1 LIG1 0.0644 47 HA -1.2307 -1.2920 5.0769 H 1 LIG1 0.0622 48 H 2.2839 3.3693 4.2467 H 1 LIG1 0.0425 49 H 2.6029 2.2867 5.5815 H 1 LIG1 0.0425 50 H -1.8730 1.4123 4.1272 H 1 LIG1 0.1499 51 H -4.5881 3.9789 3.5179 H 1 LIG1 0.0716 52 H -7.9049 -0.6114 3.7404 H 1 LIG1 0.0687 53 H -7.7361 1.1325 3.9386 H 1 LIG1 0.0687 54 H -7.6740 0.4073 2.3200 H 1 LIG1 0.0687 55 H -0.3390 4.8533 0.5893 H 1 LIG1 0.1442 56 H -0.1223 3.1772 0.3095 H 1 LIG1 0.1442 57 H 3.2183 -2.7547 2.3711 H 1 LIG1 0.2954 @BOND 1 1 21 1 2 1 24 1 3 2 30 ar 4 2 31 ar 5 3 25 2 6 4 26 1 7 4 57 1 8 5 26 2 9 6 27 2 10 7 11 1 11 7 32 1 12 8 14 1 13 8 15 1 14 8 16 1 15 8 19 1 16 9 21 1 17 9 23 1 18 9 25 am 19 10 22 1 20 10 27 am 21 10 50 1 22 11 28 2 23 12 29 ar 24 12 31 ar 25 13 31 1 26 13 55 1 27 13 56 1 28 14 17 1 29 14 33 1 30 14 34 1 31 15 18 1 32 15 35 1 33 15 36 1 34 16 20 1 35 16 37 1 36 16 38 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 23 2 46 20 24 1 47 21 22 1 48 21 46 1 49 22 25 1 50 22 47 1 51 23 26 1 52 24 48 1 53 24 49 1 54 27 28 1 55 28 29 1 56 29 30 ar 57 30 51 1 58 32 52 1 59 32 53 1 60 32 54 1 @MOLECULE CEFTIBUTEN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD -0.7901 -2.3336 0.2410 S.3 1 MET1 -0.1314 2 S -6.2854 0.0192 6.3786 S.2 0 UNK0 -0.0605 3 O 0.0461 1.7706 1.7335 O.2 1 MET1 -0.2731 4 O 2.9470 1.3730 0.9077 O.3 1 MET1 -0.4763 5 O -2.4252 0.9770 4.0642 O.2 0 UNK0 -0.2701 6 OXT 3.2209 1.0010 -1.3095 O.2 1 MET1 -0.2437 7 O -4.1868 2.1824 -0.1710 O.3 0 UNK0 -0.4804 8 O -2.2022 1.1088 -0.6209 O.2 0 UNK0 -0.2507 9 N 0.8037 -0.3633 1.0344 N.am 1 MET1 -0.2492 10 N -2.0370 -0.5547 2.4701 N.am 1 MET1 -0.2977 11 N -6.4813 0.7373 3.8835 N.ar 0 UNK0 -0.2250 12 N -8.4463 1.2222 5.1785 N.pl3 0 UNK0 -0.3375 13 CE 0.1049 -1.5137 1.6141 C.3 1 MET1 0.1042 14 CA -0.5812 -0.5503 2.5912 C.3 1 MET1 0.1286 15 C 0.0961 0.5599 1.7764 C.2 1 MET1 0.2440 16 CA 1.6194 -0.3031 -0.0987 C.2 1 MET1 0.1188 17 CG 0.5425 -2.4480 -0.9953 C.3 1 MET1 0.0159 18 CB 1.4791 -1.2474 -1.0547 C.2 1 MET1 -0.0457 19 C -2.8593 0.2232 3.1920 C.2 0 UNK0 0.2465 20 C 2.6466 0.7273 -0.2567 C.2 1 MET1 0.3511 21 C -4.2845 0.0678 2.8716 C.2 0 UNK0 0.0592 22 C -5.2013 0.1885 4.0328 C.ar 0 UNK0 0.0849 23 C -4.7787 -0.0891 1.6157 C.2 0 UNK0 -0.0593 24 C -4.0609 -0.1711 0.2736 C.3 0 UNK0 0.0640 25 C -4.9426 -0.2700 5.3055 C.ar 0 UNK0 0.0050 26 C -7.1620 0.7295 5.0299 C.ar 0 UNK0 0.1561 27 C -3.3624 1.0974 -0.2170 C.2 0 UNK0 0.3085 28 HE 0.7758 -2.2137 2.1144 H 1 MET1 0.0644 29 HA -0.2150 -0.6609 3.6131 H 1 MET1 0.0622 30 H -2.4378 -1.1637 1.7713 H 1 MET1 0.1499 31 HG1 1.1410 -3.3338 -0.7825 H 1 MET1 0.0420 32 HG2 0.0891 -2.5965 -1.9753 H 1 MET1 0.0420 33 HB 2.1219 -1.2296 -1.9238 H 1 MET1 0.0601 34 H -5.8517 -0.1621 1.5119 H 0 UNK0 0.0585 35 H 3.6116 2.0333 0.7872 H 1 MET1 0.2954 36 H -3.3608 -1.0034 0.2769 H 0 UNK0 0.0421 37 H -4.8054 -0.4382 -0.4767 H 0 UNK0 0.0421 38 H -4.0508 -0.7516 5.6787 H 0 UNK0 0.0716 39 H -8.9106 1.2233 6.0751 H 0 UNK0 0.1442 40 H -8.9330 1.6547 4.4069 H 0 UNK0 0.1442 41 H -3.7597 2.9672 -0.4777 H 0 UNK0 0.2951 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 20 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 27 1 11 7 41 1 12 8 27 2 13 9 13 1 14 9 15 am 15 9 16 1 16 10 19 am 17 10 30 1 18 10 14 1 19 11 22 ar 20 11 26 ar 21 12 26 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 28 1 26 14 15 1 27 14 29 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 34 19 21 1 35 21 22 1 36 21 23 2 37 22 25 ar 38 23 24 1 39 23 34 1 40 24 27 1 41 24 36 1 42 24 37 1 43 25 38 1 @MOLECULE CEFTIBUTEN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD 0.7242 -2.7096 1.9622 S.3 1 MET1 -0.1314 2 S -6.0380 0.6496 6.4262 S.2 0 UNK0 -0.0605 3 O 1.0085 1.8063 2.2107 O.2 1 MET1 -0.2731 4 O 1.2150 1.8080 -0.7752 O.3 1 MET1 -0.4763 5 O -2.9087 -1.4514 3.5199 O.2 0 UNK0 -0.2701 6 OXT 2.9906 0.6920 -1.6308 O.2 1 MET1 -0.2437 7 O -3.7262 -1.4633 -0.0151 O.3 0 UNK0 -0.4804 8 O -4.7074 -0.1842 -1.6559 O.2 0 UNK0 -0.2507 9 N 0.7053 -0.2312 1.0355 N.am 1 MET1 -0.2492 10 N -1.8482 0.3658 2.7111 N.am 1 MET1 -0.2977 11 N -6.4478 0.8043 3.8603 N.ar 0 UNK0 -0.2250 12 N -8.4389 1.1105 5.1699 N.pl3 0 UNK0 -0.3375 13 CE -0.2303 -1.1883 1.6277 C.3 1 MET1 0.1042 14 CA -0.4957 -0.1758 2.7487 C.3 1 MET1 0.1286 15 C 0.5150 0.7153 2.0219 C.2 1 MET1 0.2440 16 CA 1.5814 -0.4074 -0.0391 C.2 1 MET1 0.1188 17 CG 1.5445 -2.9394 0.3511 C.3 1 MET1 0.0159 18 CB 1.9977 -1.6573 -0.3382 C.2 1 MET1 -0.0457 19 C -2.9530 -0.3135 3.0527 C.2 0 UNK0 0.2465 20 C 2.0184 0.7094 -0.8776 C.2 1 MET1 0.3511 21 C -4.1812 0.4518 2.8424 C.2 0 UNK0 0.0592 22 C -5.0806 0.5448 4.0208 C.ar 0 UNK0 0.0849 23 C -4.5182 0.9796 1.6377 C.2 0 UNK0 -0.0593 24 C -3.7807 0.9099 0.3041 C.3 0 UNK0 0.0640 25 C -4.6898 0.4529 5.3388 C.ar 0 UNK0 0.0050 26 C -7.0825 0.8758 5.0305 C.ar 0 UNK0 0.1561 27 C -4.1337 -0.2885 -0.5746 C.2 0 UNK0 0.3085 28 HE -1.0913 -1.3948 0.9895 H 1 MET1 0.0644 29 HA -0.1776 -0.5270 3.7314 H 1 MET1 0.0622 30 H -1.9559 1.3068 2.3607 H 1 MET1 0.1499 31 HG1 2.4048 -3.5933 0.4933 H 1 MET1 0.0420 32 HG2 0.8571 -3.4570 -0.3180 H 1 MET1 0.0420 33 HB 2.6517 -1.8161 -1.1844 H 1 MET1 0.0601 34 H -5.4581 1.5071 1.5653 H 0 UNK0 0.0585 35 H 1.5092 2.5161 -1.3268 H 1 MET1 0.2954 36 H -4.0127 1.8227 -0.2455 H 0 UNK0 0.0421 37 H -2.7006 0.9264 0.4284 H 0 UNK0 0.0421 38 H -3.7018 0.2791 5.7392 H 0 UNK0 0.0716 39 H -8.8800 1.1346 6.0778 H 0 UNK0 0.1442 40 H -9.0368 1.2199 4.3638 H 0 UNK0 0.1442 41 H -3.9438 -2.2090 -0.5529 H 0 UNK0 0.2951 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 20 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 27 1 11 7 41 1 12 8 27 2 13 9 13 1 14 9 15 am 15 9 16 1 16 10 19 am 17 10 30 1 18 10 14 1 19 11 22 ar 20 11 26 ar 21 12 26 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 28 1 26 14 15 1 27 14 29 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 34 19 21 1 35 21 22 1 36 21 23 2 37 22 25 ar 38 23 24 1 39 23 34 1 40 24 27 1 41 24 36 1 42 24 37 1 43 25 38 1 @MOLECULE CEFTIBUTEN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD 0.4857 1.1269 -1.4435 S.3 1 MET1 -0.1314 2 S -4.3356 -0.4759 6.4164 S.2 0 UNK0 -0.0605 3 O 0.8517 0.5486 3.0404 O.2 1 MET1 -0.2731 4 O 1.1017 -2.3794 2.4908 O.3 1 MET1 -0.4763 5 O -2.4044 -0.8683 2.0200 O.2 0 UNK0 -0.2701 6 OXT 2.8602 -2.9949 1.2033 O.2 1 MET1 -0.2437 7 O -4.5229 -0.3993 -0.7525 O.3 0 UNK0 -0.4804 8 O -6.3315 0.8368 -1.4555 O.2 0 UNK0 -0.2507 9 N 0.5273 -0.2377 0.8237 N.am 1 MET1 -0.2492 10 N -2.0707 1.3619 1.7321 N.am 1 MET1 -0.2977 11 N -5.7986 0.1877 4.3684 N.ar 0 UNK0 -0.2250 12 N -7.0795 -0.3398 6.3316 N.pl3 0 UNK0 -0.3375 13 CE -0.4381 0.5019 0.0035 C.3 1 MET1 0.1042 14 CA -0.6985 1.4149 1.2082 C.3 1 MET1 0.1286 15 C 0.3404 0.5531 1.9411 C.2 1 MET1 0.2440 16 CA 1.4143 -1.2470 0.4399 C.2 1 MET1 0.1188 17 CG 1.3267 -0.3995 -1.9767 C.3 1 MET1 0.0159 18 CB 1.8120 -1.3047 -0.8499 C.2 1 MET1 -0.0457 19 C -2.8152 0.2908 2.0710 C.2 0 UNK0 0.2465 20 C 1.8820 -2.2695 1.3767 C.2 1 MET1 0.3511 21 C -4.1433 0.6691 2.5449 C.2 0 UNK0 0.0592 22 C -4.4690 0.2491 3.9321 C.ar 0 UNK0 0.0849 23 C -5.0383 1.3024 1.7463 C.2 0 UNK0 -0.0593 24 C -4.8936 1.7248 0.2886 C.3 0 UNK0 0.0640 25 C -3.5538 -0.0608 4.9148 C.ar 0 UNK0 0.0050 26 C -5.8883 -0.1868 5.6447 C.ar 0 UNK0 0.1561 27 C -5.3464 0.6875 -0.7368 C.2 0 UNK0 0.3085 28 HE -1.2915 -0.1013 -0.3108 H 1 MET1 0.0644 29 HA -0.3635 2.4353 1.0200 H 1 MET1 0.0622 30 H -2.5196 2.2595 1.8423 H 1 MET1 0.1499 31 HG1 0.6411 -0.9746 -2.5991 H 1 MET1 0.0420 32 HG2 2.1737 -0.1243 -2.6051 H 1 MET1 0.0420 33 HB 2.4741 -2.0966 -1.1714 H 1 MET1 0.0601 34 H -6.0124 1.5283 2.1550 H 0 UNK0 0.0585 35 H 1.4118 -3.0495 3.0796 H 1 MET1 0.2954 36 H -5.4781 2.6346 0.1478 H 0 UNK0 0.0421 37 H -3.8700 2.0051 0.0487 H 0 UNK0 0.0421 38 H -2.4752 -0.0756 4.8534 H 0 UNK0 0.0716 39 H -7.0989 -0.6481 7.2929 H 0 UNK0 0.1442 40 H -7.9688 -0.1927 5.8766 H 0 UNK0 0.1442 41 H -4.7976 -1.0463 -1.3838 H 0 UNK0 0.2951 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 20 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 27 1 11 7 41 1 12 8 27 2 13 9 13 1 14 9 15 am 15 9 16 1 16 10 19 am 17 10 30 1 18 10 14 1 19 11 22 ar 20 11 26 ar 21 12 26 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 28 1 26 14 15 1 27 14 29 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 34 19 21 1 35 21 22 1 36 21 23 2 37 22 25 ar 38 23 24 1 39 23 34 1 40 24 27 1 41 24 36 1 42 24 37 1 43 25 38 1 @MOLECULE CEFTIBUTEN 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SD -1.2341 -0.2084 -0.8580 S.3 1 MET1 -0.1314 2 S -4.7023 -0.3132 6.4305 S.2 0 UNK0 -0.0605 3 O 0.5718 -0.3506 3.2537 O.2 1 MET1 -0.2731 4 O 3.2378 -0.8763 1.9307 O.3 1 MET1 -0.4763 5 O -2.4327 -0.9824 2.2098 O.2 0 UNK0 -0.2701 6 OXT 3.3020 -2.7752 0.6984 O.2 1 MET1 -0.2437 7 O -4.7496 -0.6798 -0.6194 O.3 0 UNK0 -0.4804 8 O -6.0025 0.8965 -1.7318 O.2 0 UNK0 -0.2507 9 N 0.7684 -0.1797 0.8947 N.am 1 MET1 -0.2492 10 N -1.9807 1.2350 1.9325 N.am 1 MET1 -0.2977 11 N -5.9579 0.3649 4.2540 N.ar 0 UNK0 -0.2250 12 N -7.4136 0.0266 6.1354 N.pl3 0 UNK0 -0.3375 13 CE -0.1370 0.7703 0.2373 C.3 1 MET1 0.1042 14 CA -0.5391 1.2805 1.6312 C.3 1 MET1 0.1286 15 C 0.3363 0.1363 2.1684 C.2 1 MET1 0.2440 16 CA 1.5294 -1.2085 0.3313 C.2 1 MET1 0.1188 17 CG -0.0020 -1.2317 -1.7234 C.3 1 MET1 0.0159 18 CB 1.1575 -1.7187 -0.8632 C.2 1 MET1 -0.0457 19 C -2.7950 0.1935 2.2021 C.2 0 UNK0 0.2465 20 C 2.7418 -1.7158 0.9756 C.2 1 MET1 0.3511 21 C -4.1451 0.6346 2.5395 C.2 0 UNK0 0.0592 22 C -4.5997 0.3067 3.9159 C.ar 0 UNK0 0.0849 23 C -4.9444 1.2521 1.6347 C.2 0 UNK0 -0.0593 24 C -4.6604 1.5790 0.1734 C.3 0 UNK0 0.0640 25 C -3.7849 -0.0282 4.9760 C.ar 0 UNK0 0.0050 26 C -6.1680 0.0572 5.5340 C.ar 0 UNK0 0.1561 27 C -5.2258 0.5799 -0.8340 C.2 0 UNK0 0.3085 28 HE 0.3936 1.5288 -0.3403 H 1 MET1 0.0644 29 HA -0.1151 2.2665 1.8240 H 1 MET1 0.0622 30 H -2.4252 2.1406 1.9687 H 1 MET1 0.1499 31 HG1 -0.5136 -2.0921 -2.1547 H 1 MET1 0.0420 32 HG2 0.4098 -0.6561 -2.5524 H 1 MET1 0.0420 33 HB 1.7540 -2.4942 -1.3233 H 1 MET1 0.0601 34 H -5.9390 1.5376 1.9445 H 0 UNK0 0.0585 35 H 4.0205 -1.2188 2.3333 H 1 MET1 0.2954 36 H -5.0800 2.5637 -0.0343 H 0 UNK0 0.0421 37 H -3.5946 1.6722 -0.0232 H 0 UNK0 0.0421 38 H -2.7095 -0.1298 4.9963 H 0 UNK0 0.0716 39 H -7.5262 -0.2399 7.1027 H 0 UNK0 0.1442 40 H -8.2539 0.2149 5.6083 H 0 UNK0 0.1442 41 H -5.0874 -1.3024 -1.2441 H 0 UNK0 0.2951 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 20 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 27 1 11 7 41 1 12 8 27 2 13 9 13 1 14 9 15 am 15 9 16 1 16 10 19 am 17 10 30 1 18 10 14 1 19 11 22 ar 20 11 26 ar 21 12 26 1 22 12 39 1 23 12 40 1 24 13 14 1 25 13 28 1 26 14 15 1 27 14 29 1 28 16 18 2 29 16 20 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 33 1 34 19 21 1 35 21 22 1 36 21 23 2 37 22 25 ar 38 23 24 1 39 23 34 1 40 24 27 1 41 24 36 1 42 24 37 1 43 25 38 1 @MOLECULE FOSFOMYCIN 15 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P -0.0047 1.8833 -0.2707 P.3 1 LIG1 0.3587 2 O 0.3743 2.8219 2.3129 O.3 1 LIG1 -0.3557 3 O 1.6048 1.9713 -0.0981 O.3 1 LIG1 -0.3223 4 O -0.2636 0.2829 -0.2736 O.3 1 LIG1 -0.3223 5 O -0.5841 2.6434 -1.4129 O.2 1 LIG1 -0.2560 6 C -0.6105 2.3976 1.3592 C.3 1 LIG1 0.1849 7 C -0.5405 3.8244 1.8506 C.3 1 LIG1 0.0945 8 C 0.0861 4.9659 1.0768 C.3 1 LIG1 -0.0356 9 H -1.3971 1.7768 1.7831 H 1 LIG1 0.0750 10 H -1.2785 4.1232 2.5924 H 1 LIG1 0.0626 11 H -0.6762 5.4855 0.4961 H 1 LIG1 0.0255 12 H 0.5414 5.6766 1.7666 H 1 LIG1 0.0255 13 H 0.8577 4.6077 0.3961 H 1 LIG1 0.0255 14 H 1.8710 2.5637 0.5889 H 1 LIG1 0.2198 15 H 0.5026 -0.2210 -0.0471 H 1 LIG1 0.2198 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 1 5 2 7 1 6 2 6 1 7 3 14 1 8 4 15 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 10 1 13 8 11 1 14 8 12 1 15 8 13 1 @MOLECULE FOSFOMYCIN 15 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P 0.1827 1.6682 -0.2072 P.3 1 LIG1 0.3587 2 O -0.1617 2.7392 2.3605 O.3 1 LIG1 -0.3557 3 O 1.7715 1.4511 -0.4452 O.3 1 LIG1 -0.3223 4 O -0.2148 0.3749 0.6862 O.3 1 LIG1 -0.3223 5 O -0.6337 1.8956 -1.4318 O.2 1 LIG1 -0.2560 6 C 0.1312 3.0301 0.9861 C.3 1 LIG1 0.1849 7 C -1.1771 3.4267 1.6157 C.3 1 LIG1 0.0945 8 C -1.4711 4.8490 2.0375 C.3 1 LIG1 -0.0356 9 H 0.8725 3.8142 0.8463 H 1 LIG1 0.0750 10 H -2.0492 2.8136 1.3962 H 1 LIG1 0.0626 11 H -2.0417 5.3591 1.2614 H 1 LIG1 0.0255 12 H -2.0540 4.8526 2.9586 H 1 LIG1 0.0255 13 H -0.5458 5.3995 2.2096 H 1 LIG1 0.0255 14 H 2.1426 2.0538 -1.0711 H 1 LIG1 0.2198 15 H 0.4575 0.1231 1.2999 H 1 LIG1 0.2198 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 1 5 2 7 1 6 2 6 1 7 3 14 1 8 4 15 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 10 1 13 8 11 1 14 8 12 1 15 8 13 1 @MOLECULE FOSFOMYCIN 15 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P 0.1734 1.7550 -0.3254 P.3 1 LIG1 0.3587 2 O 0.4444 3.1105 2.1009 O.3 1 LIG1 -0.3557 3 O 1.7435 1.5940 0.0448 O.3 1 LIG1 -0.3223 4 O -0.3945 0.2562 -0.0817 O.3 1 LIG1 -0.3223 5 O -0.1278 2.3646 -1.6503 O.2 1 LIG1 -0.2560 6 C -0.4773 2.6793 1.0884 C.3 1 LIG1 0.1849 7 C -0.1232 4.1315 1.2689 C.3 1 LIG1 0.0945 8 C -1.0538 5.1100 1.9498 C.3 1 LIG1 -0.0356 9 H -1.4399 2.3494 1.4737 H 1 LIG1 0.0750 10 H 0.5845 4.5694 0.5675 H 1 LIG1 0.0626 11 H -1.6293 5.6596 1.2048 H 1 LIG1 0.0255 12 H -1.7466 4.5878 2.6103 H 1 LIG1 0.0255 13 H -0.4792 5.8223 2.5420 H 1 LIG1 0.0255 14 H 2.0636 2.2797 0.6113 H 1 LIG1 0.2198 15 H 0.2260 -0.3150 0.3435 H 1 LIG1 0.2198 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 1 5 2 7 1 6 2 6 1 7 3 14 1 8 4 15 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 10 1 13 8 11 1 14 8 12 1 15 8 13 1 @MOLECULE FOSFOMYCIN 15 15 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P 0.3265 1.6622 0.0786 P.3 1 LIG1 0.3587 2 O -1.3698 3.0224 1.8013 O.3 1 LIG1 -0.3557 3 O 0.2495 0.0636 0.3357 O.3 1 LIG1 -0.3223 4 O -1.0100 1.9376 -0.7963 O.3 1 LIG1 -0.3223 5 O 1.6025 2.1687 -0.4987 O.2 1 LIG1 -0.2560 6 C -0.0985 2.3648 1.6950 C.3 1 LIG1 0.1849 7 C -0.2082 3.8508 1.9434 C.3 1 LIG1 0.0945 8 C -0.0344 4.9115 0.8762 C.3 1 LIG1 -0.0356 9 H 0.1517 1.7461 2.5543 H 1 LIG1 0.0750 10 H -0.0314 4.1909 2.9619 H 1 LIG1 0.0626 11 H 0.9984 5.2597 0.8609 H 1 LIG1 0.0255 12 H -0.2861 4.5256 -0.1113 H 1 LIG1 0.0255 13 H -0.6841 5.7608 1.0872 H 1 LIG1 0.0255 14 H 0.3494 -0.4469 -0.4527 H 1 LIG1 0.2198 15 H -1.6329 2.4926 -0.3512 H 1 LIG1 0.2198 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 1 5 2 7 1 6 2 6 1 7 3 14 1 8 4 15 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 10 1 13 8 11 1 14 8 12 1 15 8 13 1 @MOLECULE CEFDINIR 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1224 1.3644 0.3621 S.3 1 UNK1 -0.1308 2 S -1.2836 2.4959 4.2988 S.2 0 UNK0 -0.0604 3 O -0.2758 -2.7103 2.0648 O.2 1 UNK1 -0.2731 4 O 2.3743 -3.2640 0.2485 O.3 1 UNK1 -0.4762 5 O 3.5985 -2.2264 1.8514 O.2 1 UNK1 -0.2437 6 O -3.8008 -2.1568 1.8761 O.2 0 UNK0 -0.2683 7 O -6.0839 -1.0742 2.7629 O.2 0 UNK0 -0.4086 8 N 0.5712 -1.1528 0.4901 N.am 1 UNK1 -0.2487 9 N -2.4263 -0.4665 1.2539 N.am 1 UNK1 -0.2963 10 N -5.3456 0.0318 3.2859 N.2 0 UNK0 -0.0801 11 N -3.5397 2.5342 3.0054 N.ar 0 UNK0 -0.2233 12 N -2.5880 4.7150 3.3386 N.pl3 0 UNK0 -0.3375 13 C -0.4276 -0.3398 -0.2014 C.3 1 UNK1 0.1043 14 C -1.5205 -1.2273 0.4041 C.3 1 UNK1 0.1286 15 C -0.3741 -1.8903 1.1772 C.2 1 UNK1 0.2440 16 C 1.9575 -0.9798 0.6106 C.2 1 UNK1 0.1259 17 C 1.6477 1.4505 -0.0355 C.3 1 UNK1 0.0226 18 C 2.5167 0.2513 0.3888 C.2 1 UNK1 -0.0096 19 C 2.7396 -2.1664 0.9737 C.2 1 UNK1 0.3517 20 C -3.4571 -0.9763 1.9487 C.2 0 UNK0 0.2684 21 C 3.9667 0.4750 0.4854 C.2 1 UNK1 -0.0629 22 C -4.1398 0.0481 2.8637 C.2 0 UNK0 0.1896 23 C 4.6050 1.6212 0.1897 C.2 1 UNK1 -0.0983 24 C -3.2757 1.1858 3.2729 C.ar 0 UNK0 0.1067 25 C -2.1091 0.9948 3.9806 C.ar 0 UNK0 0.0067 26 C -2.5853 3.3384 3.4739 C.ar 0 UNK0 0.1562 27 H -0.3676 -0.4154 -1.2882 H 1 UNK1 0.0644 28 H -2.0137 -1.8598 -0.3356 H 1 UNK1 0.0622 29 H -2.2142 0.5149 1.3677 H 1 UNK1 0.1499 30 H 1.7498 1.5801 -1.1132 H 1 UNK1 0.0426 31 H 2.0096 2.3639 0.4351 H 1 UNK1 0.0426 32 H 4.6203 -0.3160 0.8141 H 1 UNK1 0.0615 33 H 5.6779 1.6853 0.2971 H 1 UNK1 0.0535 34 H 4.0984 2.5066 -0.1621 H 1 UNK1 0.0535 35 H 2.8483 -4.0373 0.5124 H 1 UNK1 0.2954 36 H -1.6787 0.0640 4.3209 H 0 UNK0 0.0716 37 H -6.9288 -0.9545 3.1695 H 0 UNK0 0.3278 38 H -1.8523 5.2856 3.7293 H 0 UNK0 0.1442 39 H -3.3500 5.1948 2.8819 H 0 UNK0 0.1442 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 19 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 37 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 20 am 16 9 29 1 17 9 14 1 18 10 22 2 19 11 24 ar 20 11 26 ar 21 12 26 1 22 12 38 1 23 12 39 1 24 13 14 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 18 2 29 16 19 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 21 1 34 20 22 1 35 21 23 2 36 21 32 1 37 22 24 1 38 23 33 1 39 23 34 1 40 24 25 ar 41 25 36 1 @MOLECULE CEFDINIR 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1897 -1.4241 -1.3833 S.3 1 UNK1 -0.1308 2 S -3.7762 0.3274 5.8161 S.2 0 UNK0 -0.0604 3 O 0.4158 -1.5691 3.1669 O.2 1 UNK1 -0.2731 4 O 2.6760 0.5932 2.8054 O.3 1 UNK1 -0.4762 5 O 4.1617 -1.0112 2.1962 O.2 1 UNK1 -0.2437 6 O -3.5792 -0.3045 0.0086 O.2 0 UNK0 -0.2683 7 O -5.0494 1.9221 -0.0025 O.2 0 UNK0 -0.4086 8 N 0.9095 -0.6916 1.0165 N.am 1 UNK1 -0.2487 9 N -2.1106 -0.1864 1.7267 N.am 1 UNK1 -0.2963 10 N -4.9751 1.9707 1.4237 N.2 0 UNK0 -0.0801 11 N -3.4442 2.2538 4.1011 N.ar 0 UNK0 -0.2233 12 N -2.9103 2.8779 6.3592 N.pl3 0 UNK0 -0.3375 13 C -0.2325 -0.5081 0.1227 C.3 1 UNK1 0.1043 14 C -1.1311 -1.1264 1.1970 C.3 1 UNK1 0.1286 15 C 0.1384 -1.1967 2.0469 C.2 1 UNK1 0.2440 16 C 2.2825 -0.5265 0.7788 C.2 1 UNK1 0.1259 17 C 1.8013 -0.6505 -1.7046 C.3 1 UNK1 0.0226 18 C 2.7593 -0.5219 -0.5055 C.2 1 UNK1 -0.0096 19 C 3.1469 -0.3617 1.9510 C.2 1 UNK1 0.3517 20 C -3.2532 0.1522 1.1050 C.2 0 UNK0 0.2684 21 C 4.1884 -0.3459 -0.8020 C.2 1 UNK1 -0.0629 22 C -4.1140 1.1500 1.8908 C.2 0 UNK0 0.1896 23 C 4.7226 -0.2076 -2.0284 C.2 1 UNK1 -0.0983 24 C -3.8856 1.1527 3.3580 C.ar 0 UNK0 0.1067 25 C -4.1244 0.0394 4.1329 C.ar 0 UNK0 0.0067 26 C -3.3331 1.9752 5.4000 C.ar 0 UNK0 0.1562 27 H -0.4426 0.5411 -0.0949 H 1 UNK1 0.0644 28 H -1.5434 -2.0948 0.9095 H 1 UNK1 0.0622 29 H -1.9080 0.2283 2.6255 H 1 UNK1 0.1499 30 H 2.2615 -1.2437 -2.4939 H 1 UNK1 0.0426 31 H 1.6273 0.3466 -2.1098 H 1 UNK1 0.0426 32 H 4.9114 -0.3193 -0.0031 H 1 UNK1 0.0615 33 H 5.7900 -0.0878 -2.1430 H 1 UNK1 0.0535 34 H 4.1331 -0.2049 -2.9323 H 1 UNK1 0.0535 35 H 3.2119 0.6722 3.5792 H 1 UNK1 0.2954 36 H -4.4794 -0.9310 3.8174 H 0 UNK0 0.0716 37 H -5.7222 2.5607 -0.1846 H 0 UNK0 0.3278 38 H -2.8861 2.6334 7.3385 H 0 UNK0 0.1442 39 H -2.7020 3.8362 6.1190 H 0 UNK0 0.1442 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 19 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 37 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 20 am 16 9 29 1 17 9 14 1 18 10 22 2 19 11 24 ar 20 11 26 ar 21 12 26 1 22 12 38 1 23 12 39 1 24 13 14 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 18 2 29 16 19 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 21 1 34 20 22 1 35 21 23 2 36 21 32 1 37 22 24 1 38 23 33 1 39 23 34 1 40 24 25 ar 41 25 36 1 @MOLECULE CEFDINIR 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.2829 1.5308 1.9402 S.3 1 UNK1 -0.1308 2 S -3.7888 4.1888 3.4412 S.2 0 UNK0 -0.0604 3 O 0.1829 -2.3893 2.8524 O.2 1 UNK1 -0.2731 4 O 0.7846 -3.0475 -0.1871 O.3 1 UNK1 -0.4762 5 O 2.9350 -3.5548 0.3331 O.2 1 UNK1 -0.2437 6 O -1.9815 -0.4746 0.5472 O.2 0 UNK0 -0.2683 7 O -4.5578 -1.2486 0.6022 O.2 0 UNK0 -0.4086 8 N 1.1646 -0.7676 1.4208 N.am 1 UNK1 -0.2487 9 N -1.5707 0.3869 2.6199 N.am 1 UNK1 -0.2963 10 N -4.8703 -0.0517 1.3186 N.2 0 UNK0 -0.0801 11 N -4.8323 1.8255 3.7336 N.ar 0 UNK0 -0.2233 12 N -5.5390 3.3991 5.4062 N.pl3 0 UNK0 -0.3375 13 C 0.7466 0.6192 1.6320 C.3 1 UNK1 0.1043 14 C -0.1317 0.1413 2.7937 C.3 1 UNK1 0.1286 15 C 0.3622 -1.2664 2.4317 C.2 1 UNK1 0.2440 16 C 2.1507 -1.2959 0.5750 C.2 1 UNK1 0.1259 17 C 3.1898 1.0110 0.4540 C.3 1 UNK1 0.0226 18 C 3.1525 -0.4887 0.1047 C.2 1 UNK1 -0.0096 19 C 2.0409 -2.7167 0.2320 C.2 1 UNK1 0.3517 20 C -2.3695 0.0844 1.5739 C.2 0 UNK0 0.2684 21 C 4.2010 -0.9963 -0.7921 C.2 1 UNK1 -0.0629 22 C -3.8235 0.5215 1.7749 C.2 0 UNK0 0.1896 23 C 5.1517 -0.2528 -1.3855 C.2 1 UNK1 -0.0983 24 C -4.0034 1.7386 2.6085 C.ar 0 UNK0 0.1067 25 C -3.3814 2.9305 2.3063 C.ar 0 UNK0 0.0067 26 C -4.8188 3.0409 4.2807 C.ar 0 UNK0 0.1562 27 H 0.2053 1.0414 0.7840 H 1 UNK1 0.0644 28 H 0.2398 0.4995 3.7542 H 1 UNK1 0.0622 29 H -2.0197 0.8413 3.4021 H 1 UNK1 0.1499 30 H 2.7970 1.5677 -0.3973 H 1 UNK1 0.0426 31 H 4.2180 1.3372 0.6059 H 1 UNK1 0.0426 32 H 4.2558 -2.0468 -1.0266 H 1 UNK1 0.0615 33 H 5.8831 -0.7221 -2.0271 H 1 UNK1 0.0535 34 H 5.2296 0.8161 -1.2598 H 1 UNK1 0.0535 35 H 0.7001 -3.9706 -0.3680 H 1 UNK1 0.2954 36 H -2.7090 3.1452 1.4884 H 0 UNK0 0.0716 37 H -5.4138 -1.5400 0.3265 H 0 UNK0 0.3278 38 H -5.5347 4.3466 5.7551 H 0 UNK0 0.1442 39 H -6.1668 2.7471 5.8538 H 0 UNK0 0.1442 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 19 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 37 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 20 am 16 9 29 1 17 9 14 1 18 10 22 2 19 11 24 ar 20 11 26 ar 21 12 26 1 22 12 38 1 23 12 39 1 24 13 14 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 18 2 29 16 19 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 21 1 34 20 22 1 35 21 23 2 36 21 32 1 37 22 24 1 38 23 33 1 39 23 34 1 40 24 25 ar 41 25 36 1 @MOLECULE CEFDINIR 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.8324 1.1706 2.4706 S.3 1 UNK1 -0.1308 2 S -3.0919 3.9789 2.7291 S.2 0 UNK0 -0.0604 3 O -1.1512 -2.3382 0.6346 O.2 1 UNK1 -0.2731 4 O 1.8072 -3.0535 -0.5110 O.3 1 UNK1 -0.4762 5 O 1.4667 -1.5188 -2.1462 O.2 1 UNK1 -0.2437 6 O -3.1307 -2.1831 3.5930 O.2 0 UNK0 -0.2683 7 O -5.0039 -1.1279 5.1935 O.2 0 UNK0 -0.4086 8 N 0.8014 -1.1456 1.2572 N.am 1 UNK1 -0.2487 9 N -1.5505 -0.5865 3.3016 N.am 1 UNK1 -0.2963 10 N -4.8388 0.1277 4.5309 N.2 0 UNK0 -0.0801 11 N -2.9817 1.5600 1.7896 N.ar 0 UNK0 -0.2233 12 N -2.2595 3.2281 0.2202 N.pl3 0 UNK0 -0.3375 13 C 0.8315 -0.6431 2.6295 C.3 1 UNK1 0.1043 14 C -0.4407 -1.4480 2.9174 C.3 1 UNK1 0.1286 15 C -0.4164 -1.7783 1.4199 C.2 1 UNK1 0.2440 16 C 1.5914 -0.8085 0.1486 C.2 1 UNK1 0.1259 17 C 2.2473 1.3275 1.3430 C.3 1 UNK1 0.0226 18 C 2.2850 0.3732 0.1345 C.2 1 UNK1 -0.0096 19 C 1.6252 -1.7750 -0.9541 C.2 1 UNK1 0.3517 20 C -2.8023 -0.9963 3.5646 C.2 0 UNK0 0.2684 21 C 3.1389 0.7594 -0.9984 C.2 1 UNK1 -0.0629 22 C -3.7864 0.1562 3.8038 C.2 0 UNK0 0.1896 23 C 3.9270 1.8479 -1.0513 C.2 1 UNK1 -0.0983 24 C -3.4394 1.4310 3.1102 C.ar 0 UNK0 0.1067 25 C -3.5740 2.6460 3.7445 C.ar 0 UNK0 0.0067 26 C -2.7418 2.8263 1.4528 C.ar 0 UNK0 0.1562 27 H 1.6959 -0.9918 3.1968 H 1 UNK1 0.0644 28 H -0.2680 -2.2927 3.5859 H 1 UNK1 0.0622 29 H -1.3706 0.4077 3.2849 H 1 UNK1 0.1499 30 H 2.2392 2.3633 1.0056 H 1 UNK1 0.0426 31 H 3.1613 1.1826 1.9195 H 1 UNK1 0.0426 32 H 3.1751 0.1510 -1.8868 H 1 UNK1 0.0615 33 H 4.5166 2.0456 -1.9346 H 1 UNK1 0.0535 34 H 4.0131 2.5558 -0.2415 H 1 UNK1 0.0535 35 H 1.7851 -3.6802 -1.2174 H 1 UNK1 0.2954 36 H -3.9169 2.8373 4.7510 H 0 UNK0 0.0716 37 H -5.8230 -1.0027 5.6483 H 0 UNK0 0.3278 38 H -2.0908 4.2012 0.0102 H 0 UNK0 0.1442 39 H -2.0579 2.5577 -0.5075 H 0 UNK0 0.1442 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 19 1 7 4 35 1 8 5 19 2 9 6 20 2 10 7 10 1 11 7 37 1 12 8 13 1 13 8 15 am 14 8 16 1 15 9 20 am 16 9 29 1 17 9 14 1 18 10 22 2 19 11 24 ar 20 11 26 ar 21 12 26 1 22 12 38 1 23 12 39 1 24 13 14 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 18 2 29 16 19 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 21 1 34 20 22 1 35 21 23 2 36 21 32 1 37 22 24 1 38 23 33 1 39 23 34 1 40 24 25 ar 41 25 36 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0754 -0.4458 0.3591 O.2 1 LIG1 -0.2740 2 O 3.5714 0.2883 -0.3076 O.2 1 LIG1 -0.2742 3 O 0.7435 3.6908 -0.1001 O.2 1 LIG1 -0.2518 4 N -0.1961 1.6230 0.1189 N.am 1 LIG1 -0.2279 5 N 2.0870 1.9287 -0.1621 N.am 1 LIG1 -0.2388 6 C 1.3052 -0.4495 0.1306 C.3 1 LIG1 0.1401 7 C 1.2430 -1.4953 -1.0580 C.3 1 LIG1 0.0405 8 C 1.4907 -1.1315 1.5363 C.3 1 LIG1 -0.0114 9 C -0.0807 0.2691 0.2043 C.2 1 LIG1 0.2393 10 C 2.4031 0.6279 -0.1247 C.2 1 LIG1 0.2369 11 C 1.0012 -0.8706 -2.4545 C.3 1 LIG1 -0.0500 12 C 0.8609 2.4670 -0.0454 C.2 1 LIG1 0.3146 13 C 2.9004 -1.5114 1.9710 C.2 1 LIG1 -0.0896 14 C 2.3534 -2.4673 -1.1457 C.1 1 LIG1 -0.0976 15 C -1.5564 2.1877 0.2188 C.3 1 LIG1 0.0124 16 C 3.5288 -0.9946 3.0378 C.2 1 LIG1 -0.1026 17 C 3.2729 -3.2649 -1.2444 C.1 1 LIG1 -0.1022 18 C 4.3971 -4.2094 -1.3355 C.3 1 LIG1 0.0063 19 C 5.3245 -4.1604 -0.1152 C.3 1 LIG1 -0.0543 20 H 0.3883 -2.1472 -0.8715 H 1 LIG1 0.0445 21 H 1.0797 -0.4924 2.3209 H 1 LIG1 0.0322 22 H 0.8967 -2.0457 1.5740 H 1 LIG1 0.0322 23 H 1.8380 -0.2481 -2.7735 H 1 LIG1 0.0242 24 H 0.8676 -1.6431 -3.2133 H 1 LIG1 0.0242 25 H 0.1030 -0.2540 -2.4818 H 1 LIG1 0.0242 26 H 2.8495 2.5736 -0.3086 H 1 LIG1 0.1591 27 H 3.4202 -2.2479 1.3803 H 1 LIG1 0.0567 28 H -1.6149 3.2709 0.1076 H 1 LIG1 0.0434 29 H -2.2029 1.7659 -0.5528 H 1 LIG1 0.0434 30 H -1.9949 1.9497 1.1893 H 1 LIG1 0.0434 31 H 4.5300 -1.3072 3.2954 H 1 LIG1 0.0532 32 H 3.0558 -0.2545 3.6665 H 1 LIG1 0.0532 33 H 3.9842 -5.2111 -1.4570 H 1 LIG1 0.0395 34 H 4.9547 -3.9777 -2.2432 H 1 LIG1 0.0395 35 H 6.1465 -4.8677 -0.2265 H 1 LIG1 0.0239 36 H 5.7578 -3.1678 0.0151 H 1 LIG1 0.0239 37 H 4.7904 -4.4163 0.8007 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.8908 0.3190 -0.5351 O.2 1 LIG1 -0.2740 2 O -0.4595 -1.5700 2.2164 O.2 1 LIG1 -0.2742 3 O -0.9797 2.4799 0.4629 O.2 1 LIG1 -0.2518 4 N 0.9450 1.3952 -0.1091 N.am 1 LIG1 -0.2279 5 N -0.6485 0.4499 1.2945 N.am 1 LIG1 -0.2388 6 C 1.2997 -1.0068 0.6692 C.3 1 LIG1 0.1401 7 C 0.9765 -2.1238 -0.4030 C.3 1 LIG1 0.0405 8 C 2.4048 -1.5190 1.6662 C.3 1 LIG1 -0.0114 9 C 1.7623 0.3080 -0.0362 C.2 1 LIG1 0.2393 10 C -0.0051 -0.7145 1.4581 C.2 1 LIG1 0.2369 11 C -0.0895 -1.7371 -1.4578 C.3 1 LIG1 -0.0500 12 C -0.2562 1.4868 0.5311 C.2 1 LIG1 0.3146 13 C 2.8217 -0.6742 2.8733 C.2 1 LIG1 -0.0896 14 C 2.1506 -2.7121 -1.0852 C.1 1 LIG1 -0.0976 15 C 1.4252 2.5512 -0.8904 C.3 1 LIG1 0.0124 16 C 2.4651 0.5796 3.2008 C.2 1 LIG1 -0.1026 17 C 3.1355 -3.1730 -1.6406 C.1 1 LIG1 -0.1022 18 C 4.3420 -3.7007 -2.2963 C.3 1 LIG1 0.0063 19 C 5.6005 -2.8811 -1.9863 C.3 1 LIG1 -0.0543 20 H 0.5644 -2.9765 0.1392 H 1 LIG1 0.0445 21 H 2.0985 -2.4887 2.0612 H 1 LIG1 0.0322 22 H 3.3338 -1.7152 1.1305 H 1 LIG1 0.0322 23 H 0.2471 -0.9225 -2.1002 H 1 LIG1 0.0242 24 H -0.3240 -2.5821 -2.1071 H 1 LIG1 0.0242 25 H -1.0300 -1.4304 -1.0010 H 1 LIG1 0.0242 26 H -1.5171 0.5614 1.7964 H 1 LIG1 0.1591 27 H 3.5059 -1.1767 3.5416 H 1 LIG1 0.0567 28 H 2.2147 3.0693 -0.3441 H 1 LIG1 0.0434 29 H 1.8341 2.2370 -1.8525 H 1 LIG1 0.0434 30 H 0.6557 3.2876 -1.1254 H 1 LIG1 0.0434 31 H 2.8566 1.0355 4.0983 H 1 LIG1 0.0532 32 H 1.7942 1.1766 2.6066 H 1 LIG1 0.0532 33 H 4.4741 -4.7336 -1.9735 H 1 LIG1 0.0395 34 H 4.1579 -3.7190 -3.3708 H 1 LIG1 0.0395 35 H 6.4699 -3.3026 -2.4911 H 1 LIG1 0.0239 36 H 5.4937 -1.8478 -2.3190 H 1 LIG1 0.0239 37 H 5.8131 -2.8686 -0.9165 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9777 0.2829 0.1794 O.2 1 LIG1 -0.2740 2 O 3.6566 0.1754 0.9009 O.2 1 LIG1 -0.2742 3 O 1.6598 3.9314 -0.3403 O.2 1 LIG1 -0.2518 4 N 0.3176 2.0925 -0.2025 N.am 1 LIG1 -0.2279 5 N 2.5887 2.0027 0.2485 N.am 1 LIG1 -0.2388 6 C 1.3787 -0.2061 0.1321 C.3 1 LIG1 0.1401 7 C 1.5669 -0.9042 -1.2800 C.3 1 LIG1 0.0405 8 C 1.0864 -1.2155 1.3045 C.3 1 LIG1 -0.0114 9 C 0.1512 0.7633 0.0424 C.2 1 LIG1 0.2393 10 C 2.6223 0.6812 0.4680 C.2 1 LIG1 0.2369 11 C 0.3728 -1.7657 -1.7551 C.3 1 LIG1 -0.0500 12 C 1.5202 2.7274 -0.1263 C.2 1 LIG1 0.3146 13 C 2.1466 -2.2534 1.6433 C.2 1 LIG1 -0.0896 14 C 2.8119 -1.6817 -1.4722 C.1 1 LIG1 -0.0976 15 C -0.8839 2.9017 -0.4845 C.3 1 LIG1 0.0124 16 C 2.8219 -2.3037 2.8015 C.2 1 LIG1 -0.1026 17 C 3.8477 -2.3166 -1.5962 C.1 1 LIG1 -0.1022 18 C 5.1017 -3.0795 -1.6876 C.3 1 LIG1 0.0063 19 C 5.7314 -3.3563 -0.3168 C.3 1 LIG1 -0.0543 20 H 1.6678 -0.1046 -2.0162 H 1 LIG1 0.0445 21 H 0.8793 -0.6496 2.2149 H 1 LIG1 0.0322 22 H 0.1738 -1.7782 1.1071 H 1 LIG1 0.0322 23 H 0.5611 -2.1924 -2.7416 H 1 LIG1 0.0242 24 H 0.1778 -2.5976 -1.0780 H 1 LIG1 0.0242 25 H -0.5462 -1.1897 -1.8510 H 1 LIG1 0.0242 26 H 3.4508 2.5080 0.3911 H 1 LIG1 0.1591 27 H 2.3502 -3.0024 0.8937 H 1 LIG1 0.0567 28 H -0.6748 3.8016 -1.0648 H 1 LIG1 0.0434 29 H -1.6251 2.3506 -1.0662 H 1 LIG1 0.0434 30 H -1.3538 3.2108 0.4500 H 1 LIG1 0.0434 31 H 3.5593 -3.0725 2.9797 H 1 LIG1 0.0532 32 H 2.6503 -1.5797 3.5844 H 1 LIG1 0.0532 33 H 4.8881 -4.0163 -2.2027 H 1 LIG1 0.0395 34 H 5.7924 -2.5152 -2.3145 H 1 LIG1 0.0395 35 H 6.6584 -3.9197 -0.4239 H 1 LIG1 0.0239 36 H 5.9664 -2.4286 0.2069 H 1 LIG1 0.0239 37 H 5.0619 -3.9382 0.3181 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE METHOHEXITAL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6281 2.1936 -1.1563 O.2 1 LIG1 -0.2740 2 O 1.1428 -2.0090 1.0066 O.2 1 LIG1 -0.2742 3 O -1.9636 1.1222 1.4093 O.2 1 LIG1 -0.2518 4 N -0.1766 1.6791 0.1042 N.am 1 LIG1 -0.2279 5 N -0.3446 -0.3733 1.1739 N.am 1 LIG1 -0.2388 6 C 1.7622 0.0282 -0.1501 C.3 1 LIG1 0.1401 7 C 2.0546 -0.6613 -1.5463 C.3 1 LIG1 0.0405 8 C 3.0741 0.4142 0.6281 C.3 1 LIG1 -0.0114 9 C 1.0397 1.3850 -0.4322 C.2 1 LIG1 0.2393 10 C 0.8228 -0.8542 0.7275 C.2 1 LIG1 0.2369 11 C 0.7908 -1.0043 -2.3733 C.3 1 LIG1 -0.0500 12 C -0.8742 0.8345 0.9145 C.2 1 LIG1 0.3146 13 C 3.7644 -0.6641 1.4536 C.2 1 LIG1 -0.0896 14 C 2.9591 -1.8305 -1.5328 C.1 1 LIG1 -0.0976 15 C -0.7512 2.9995 -0.2206 C.3 1 LIG1 0.0124 16 C 3.9229 -0.6130 2.7848 C.2 1 LIG1 -0.1026 17 C 3.6889 -2.8098 -1.5369 C.1 1 LIG1 -0.1022 18 C 4.5698 -3.9876 -1.5059 C.3 1 LIG1 0.0063 19 C 5.2434 -4.1993 -0.1446 C.3 1 LIG1 -0.0543 20 H 2.6194 0.0523 -2.1480 H 1 LIG1 0.0445 21 H 3.8160 0.7866 -0.0796 H 1 LIG1 0.0322 22 H 2.8784 1.2511 1.3022 H 1 LIG1 0.0322 23 H 1.0577 -1.3816 -3.3616 H 1 LIG1 0.0242 24 H 0.1826 -1.7702 -1.8905 H 1 LIG1 0.0242 25 H 0.1552 -0.1344 -2.5374 H 1 LIG1 0.0242 26 H -0.8927 -0.9896 1.7558 H 1 LIG1 0.1591 27 H 4.1525 -1.5201 0.9262 H 1 LIG1 0.0567 28 H -0.1037 3.7959 0.1500 H 1 LIG1 0.0434 29 H -0.8447 3.1202 -1.3013 H 1 LIG1 0.0434 30 H -1.7424 3.1853 0.1942 H 1 LIG1 0.0434 31 H 4.4242 -1.4105 3.3133 H 1 LIG1 0.0532 32 H 3.5556 0.2212 3.3644 H 1 LIG1 0.0532 33 H 3.9708 -4.8592 -1.7705 H 1 LIG1 0.0395 34 H 5.3221 -3.8641 -2.2853 H 1 LIG1 0.0395 35 H 5.8794 -5.0846 -0.1622 H 1 LIG1 0.0239 36 H 5.8696 -3.3483 0.1259 H 1 LIG1 0.0239 37 H 4.5055 -4.3380 0.6468 H 1 LIG1 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 14 1 16 7 20 1 17 8 13 1 18 8 21 1 19 8 22 1 20 11 23 1 21 11 24 1 22 11 25 1 23 13 16 2 24 13 27 1 25 14 17 3 26 15 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 16 32 1 31 17 18 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE BENZTROPINE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0798 1.6015 0.0045 C.3 1 LIG1 0.1090 2 O -0.1587 0.2521 -0.3848 O.3 1 LIG1 -0.3640 3 C 1.5311 1.9858 -0.2379 C.ar 1 LIG1 -0.0145 4 C -0.8568 2.5721 -0.7020 C.ar 1 LIG1 -0.0145 5 C -1.3149 -0.3642 0.1744 C.3 1 LIG1 0.0628 6 C 2.1516 2.9501 0.5852 C.ar 1 LIG1 -0.0558 7 C 2.2613 1.4056 -1.2987 C.ar 1 LIG1 -0.0558 8 C -1.3815 3.6833 -0.0077 C.ar 1 LIG1 -0.0558 9 C -1.1863 2.3827 -2.0617 C.ar 1 LIG1 -0.0558 10 C -1.7991 -1.4545 -0.8087 C.3 1 LIG1 -0.0108 11 C -0.9943 -0.9755 1.5619 C.3 1 LIG1 -0.0108 12 C 3.4913 3.3214 0.3586 C.ar 1 LIG1 -0.0614 13 C 3.6010 1.7768 -1.5247 C.ar 1 LIG1 -0.0614 14 C -2.2376 4.5893 -0.6635 C.ar 1 LIG1 -0.0614 15 C -2.0427 3.2886 -2.7170 C.ar 1 LIG1 -0.0614 16 C -1.0450 -2.7986 -0.6491 C.3 1 LIG1 0.0128 17 C -0.3246 -2.3692 1.4703 C.3 1 LIG1 0.0128 18 C 4.2167 2.7339 -0.6955 C.ar 1 LIG1 -0.0617 19 C -2.5695 4.3915 -2.0177 C.ar 1 LIG1 -0.0617 20 N -1.2518 -3.2287 0.7339 N.3 1 LIG1 -0.2993 21 C 0.4817 -2.6630 -0.7927 C.3 1 LIG1 -0.0358 22 C 0.9647 -2.3694 0.6289 C.3 1 LIG1 -0.0358 23 C -0.9665 -4.6481 0.9251 C.3 1 LIG1 -0.0122 24 H -2.1055 0.3810 0.2732 H 1 LIG1 0.0597 25 H -0.1461 -2.7499 2.4768 H 1 LIG1 0.0463 26 H -1.4504 -3.5249 -1.3548 H 1 LIG1 0.0463 27 H -0.0891 1.6843 1.0791 H 1 LIG1 0.0697 28 H 1.6008 3.4085 1.3935 H 1 LIG1 0.0621 29 H 1.7972 0.6743 -1.9442 H 1 LIG1 0.0621 30 H -1.1290 3.8442 1.0301 H 1 LIG1 0.0621 31 H -0.7826 1.5407 -2.6048 H 1 LIG1 0.0621 32 H -2.8613 -1.6348 -0.6380 H 1 LIG1 0.0305 33 H -1.7209 -1.0927 -1.8344 H 1 LIG1 0.0305 34 H -0.3734 -0.3008 2.1505 H 1 LIG1 0.0305 35 H -1.9254 -1.0796 2.1206 H 1 LIG1 0.0305 36 H 3.9618 4.0583 0.9928 H 1 LIG1 0.0618 37 H 4.1555 1.3284 -2.3358 H 1 LIG1 0.0618 38 H -2.6387 5.4370 -0.1278 H 1 LIG1 0.0618 39 H -2.2940 3.1380 -3.7565 H 1 LIG1 0.0618 40 H 5.2438 3.0190 -0.8695 H 1 LIG1 0.0618 41 H -3.2257 5.0867 -2.5204 H 1 LIG1 0.0618 42 H 0.9163 -3.5971 -1.1502 H 1 LIG1 0.0281 43 H 0.7651 -1.8858 -1.5029 H 1 LIG1 0.0281 44 H 1.5077 -1.4266 0.7021 H 1 LIG1 0.0281 45 H 1.6409 -3.1563 0.9648 H 1 LIG1 0.0281 46 H -1.1037 -4.9192 1.9722 H 1 LIG1 0.0391 47 H -1.6569 -5.2511 0.3348 H 1 LIG1 0.0391 48 H 0.0489 -4.9207 0.6375 H 1 LIG1 0.0391 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 27 1 5 2 5 1 6 3 6 ar 7 3 7 ar 8 4 8 ar 9 4 9 ar 10 5 10 1 11 5 11 1 12 5 24 1 13 6 12 ar 14 6 28 1 15 7 13 ar 16 7 29 1 17 8 14 ar 18 8 30 1 19 9 15 ar 20 9 31 1 21 10 16 1 22 10 32 1 23 10 33 1 24 11 17 1 25 11 34 1 26 11 35 1 27 12 18 ar 28 12 36 1 29 13 18 ar 30 13 37 1 31 14 19 ar 32 14 38 1 33 15 19 ar 34 15 39 1 35 16 20 1 36 16 21 1 37 16 26 1 38 17 20 1 39 17 22 1 40 17 25 1 41 18 40 1 42 19 41 1 43 20 23 1 44 21 22 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 @MOLECULE BENZTROPINE 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6169 1.6625 0.1188 C.3 1 LIG1 0.1090 2 O 0.8475 0.2566 0.0381 O.3 1 LIG1 -0.3640 3 C 1.9226 2.4410 0.0395 C.ar 1 LIG1 -0.0145 4 C -0.3639 2.1562 -0.9354 C.ar 1 LIG1 -0.0145 5 C -0.2265 -0.5852 0.4515 C.3 1 LIG1 0.0628 6 C 2.0088 3.7251 0.6198 C.ar 1 LIG1 -0.0558 7 C 3.0444 1.9083 -0.6341 C.ar 1 LIG1 -0.0558 8 C -1.5087 2.8884 -0.5543 C.ar 1 LIG1 -0.0558 9 C -0.1273 1.8965 -2.3029 C.ar 1 LIG1 -0.0558 10 C -1.0950 -1.0326 -0.7481 C.3 1 LIG1 -0.0108 11 C 0.3829 -1.8158 1.1565 C.3 1 LIG1 -0.0108 12 C 3.2055 4.4634 0.5390 C.ar 1 LIG1 -0.0614 13 C 4.2410 2.6469 -0.7147 C.ar 1 LIG1 -0.0614 14 C -2.4138 3.3471 -1.5312 C.ar 1 LIG1 -0.0614 15 C -1.0327 2.3550 -3.2791 C.ar 1 LIG1 -0.0614 16 C -1.9709 -2.2617 -0.4037 C.3 1 LIG1 0.0128 17 C -0.6432 -2.9643 1.3143 C.3 1 LIG1 0.0128 18 C 4.3225 3.9239 -0.1271 C.ar 1 LIG1 -0.0617 19 C -2.1767 3.0797 -2.8933 C.ar 1 LIG1 -0.0617 20 N -1.0524 -3.3411 -0.0393 N.3 1 LIG1 -0.2993 21 C -2.8339 -2.0421 0.8523 C.3 1 LIG1 -0.0358 22 C -1.9437 -2.5134 2.0044 C.3 1 LIG1 -0.0358 23 C -1.6905 -4.6539 -0.0832 C.3 1 LIG1 -0.0122 24 H -0.8560 -0.0659 1.1756 H 1 LIG1 0.0597 25 H -0.1762 -3.8005 1.8364 H 1 LIG1 0.0463 26 H -2.5773 -2.5302 -1.2698 H 1 LIG1 0.0463 27 H 0.2071 1.8751 1.1080 H 1 LIG1 0.0697 28 H 1.1545 4.1481 1.1280 H 1 LIG1 0.0621 29 H 2.9926 0.9327 -1.0946 H 1 LIG1 0.0621 30 H -1.6987 3.0987 0.4879 H 1 LIG1 0.0621 31 H 0.7478 1.3390 -2.6035 H 1 LIG1 0.0621 32 H -1.7337 -0.2144 -1.0787 H 1 LIG1 0.0305 33 H -0.4511 -1.2788 -1.5937 H 1 LIG1 0.0305 34 H 1.2357 -2.1810 0.5821 H 1 LIG1 0.0305 35 H 0.7769 -1.5238 2.1303 H 1 LIG1 0.0305 36 H 3.2657 5.4445 0.9866 H 1 LIG1 0.0618 37 H 5.0960 2.2340 -1.2294 H 1 LIG1 0.0618 38 H -3.2902 3.9047 -1.2353 H 1 LIG1 0.0618 39 H -0.8493 2.1506 -4.3237 H 1 LIG1 0.0618 40 H 5.2400 4.4902 -0.1898 H 1 LIG1 0.0618 41 H -2.8713 3.4316 -3.6419 H 1 LIG1 0.0618 42 H -3.1445 -1.0026 0.9629 H 1 LIG1 0.0281 43 H -3.7401 -2.6471 0.8056 H 1 LIG1 0.0281 44 H -2.4124 -3.3504 2.5232 H 1 LIG1 0.0281 45 H -1.7690 -1.7316 2.7443 H 1 LIG1 0.0281 46 H -0.9825 -5.4242 0.2236 H 1 LIG1 0.0391 47 H -2.5648 -4.7236 0.5638 H 1 LIG1 0.0391 48 H -2.0062 -4.8823 -1.1015 H 1 LIG1 0.0391 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 27 1 5 2 5 1 6 3 6 ar 7 3 7 ar 8 4 8 ar 9 4 9 ar 10 5 10 1 11 5 11 1 12 5 24 1 13 6 12 ar 14 6 28 1 15 7 13 ar 16 7 29 1 17 8 14 ar 18 8 30 1 19 9 15 ar 20 9 31 1 21 10 16 1 22 10 32 1 23 10 33 1 24 11 17 1 25 11 34 1 26 11 35 1 27 12 18 ar 28 12 36 1 29 13 18 ar 30 13 37 1 31 14 19 ar 32 14 38 1 33 15 19 ar 34 15 39 1 35 16 20 1 36 16 21 1 37 16 26 1 38 17 20 1 39 17 22 1 40 17 25 1 41 18 40 1 42 19 41 1 43 20 23 1 44 21 22 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0567 1.5392 0.1915 S.3 1 LIG1 -0.0857 2 S -0.1668 -4.7863 1.0224 S.O 1 LIG1 0.0507 3 O -1.2468 -5.3080 0.0725 O.2 1 LIG1 -0.2524 4 N 6.5222 -3.0052 1.0105 N.3 1 LIG1 -0.3023 5 N 2.3711 -0.1707 1.1281 N.pl3 1 LIG1 -0.2982 6 C 5.5549 -2.3081 1.8862 C.3 1 LIG1 0.0116 7 C 4.9949 -3.3173 2.9228 C.3 1 LIG1 -0.0373 8 C 4.3999 -1.6641 1.0735 C.3 1 LIG1 -0.0212 9 C 6.1031 -3.9851 3.7411 C.3 1 LIG1 -0.0505 10 C 7.6269 -3.5693 1.7938 C.3 1 LIG1 -0.0011 11 C 7.1158 -4.6180 2.7899 C.3 1 LIG1 -0.0402 12 C 3.3911 -0.8644 1.9332 C.3 1 LIG1 0.0188 13 C 7.1267 -2.1204 0.0164 C.3 1 LIG1 -0.0125 14 C 1.1680 -0.8777 0.8679 C.ar 1 LIG1 0.0490 15 C 2.6560 1.1647 0.7401 C.ar 1 LIG1 0.0479 16 C -0.0048 -0.2030 0.4345 C.ar 1 LIG1 0.0342 17 C 1.6282 2.0374 0.2950 C.ar 1 LIG1 0.0341 18 C 1.0814 -2.2879 1.0358 C.ar 1 LIG1 -0.0235 19 C 3.9783 1.6892 0.7838 C.ar 1 LIG1 -0.0393 20 C -1.2033 -0.9069 0.1910 C.ar 1 LIG1 -0.0451 21 C -0.1164 -2.9805 0.7863 C.ar 1 LIG1 0.0404 22 C 1.9148 3.3673 -0.0758 C.ar 1 LIG1 -0.0462 23 C -1.2668 -2.2984 0.3639 C.ar 1 LIG1 -0.0448 24 C 4.2620 3.0151 0.4082 C.ar 1 LIG1 -0.0599 25 C 3.2281 3.8597 -0.0220 C.ar 1 LIG1 -0.0606 26 C -0.9152 -4.7334 2.7188 C.3 1 LIG1 0.0163 27 H 6.0849 -1.5162 2.4182 H 1 LIG1 0.0463 28 H 4.3189 -2.8233 3.6191 H 1 LIG1 0.0280 29 H 4.4070 -4.0817 2.4123 H 1 LIG1 0.0280 30 H 4.7993 -0.9778 0.3314 H 1 LIG1 0.0296 31 H 3.8896 -2.4368 0.4995 H 1 LIG1 0.0296 32 H 6.5973 -3.2438 4.3704 H 1 LIG1 0.0266 33 H 5.6839 -4.7386 4.4085 H 1 LIG1 0.0266 34 H 8.3469 -4.0453 1.1266 H 1 LIG1 0.0426 35 H 8.1581 -2.7749 2.3210 H 1 LIG1 0.0426 36 H 7.9495 -5.0348 3.3554 H 1 LIG1 0.0278 37 H 6.6564 -5.4485 2.2519 H 1 LIG1 0.0278 38 H 2.8977 -1.5089 2.6585 H 1 LIG1 0.0468 39 H 3.9217 -0.1527 2.5655 H 1 LIG1 0.0468 40 H 7.9206 -2.6341 -0.5272 H 1 LIG1 0.0391 41 H 6.4048 -1.8059 -0.7357 H 1 LIG1 0.0391 42 H 7.5563 -1.2327 0.4826 H 1 LIG1 0.0391 43 H 1.9227 -2.8800 1.3568 H 1 LIG1 0.0648 44 H 4.8195 1.0945 1.1008 H 1 LIG1 0.0636 45 H -2.0850 -0.3738 -0.1333 H 1 LIG1 0.0630 46 H 1.1187 4.0181 -0.4071 H 1 LIG1 0.0629 47 H -2.1868 -2.8319 0.1746 H 1 LIG1 0.0630 48 H 5.2766 3.3831 0.4515 H 1 LIG1 0.0618 49 H 3.4405 4.8789 -0.3097 H 1 LIG1 0.0618 50 H -1.9994 -4.8253 2.6548 H 1 LIG1 0.0368 51 H -0.5338 -5.5583 3.3202 H 1 LIG1 0.0368 52 H -0.6754 -3.7993 3.2271 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0482 1.5804 0.1683 S.3 1 LIG1 -0.0857 2 S -0.3328 -4.6178 1.6572 S.O 1 LIG1 0.0507 3 O -1.7903 -4.8829 2.0401 O.2 1 LIG1 -0.2524 4 N 6.3956 -3.0658 1.3617 N.3 1 LIG1 -0.3023 5 N 2.3407 -0.0960 1.2542 N.pl3 1 LIG1 -0.2982 6 C 5.4689 -2.2503 2.1771 C.3 1 LIG1 0.0116 7 C 4.8966 -3.1291 3.3202 C.3 1 LIG1 -0.0373 8 C 4.3200 -1.6530 1.3215 C.3 1 LIG1 -0.0212 9 C 5.9981 -3.7485 4.1845 C.3 1 LIG1 -0.0505 10 C 7.4963 -3.5854 2.1805 C.3 1 LIG1 -0.0011 11 C 6.9706 -4.5094 3.2866 C.3 1 LIG1 -0.0402 12 C 3.3543 -0.7357 2.1104 C.3 1 LIG1 0.0188 13 C 7.0095 -2.3077 0.2731 C.3 1 LIG1 -0.0125 14 C 1.1127 -0.7881 1.0856 C.ar 1 LIG1 0.0490 15 C 2.6598 1.1810 0.7225 C.ar 1 LIG1 0.0479 16 C -0.0451 -0.1271 0.5946 C.ar 1 LIG1 0.0342 17 C 1.6521 2.0336 0.1993 C.ar 1 LIG1 0.0341 18 C 0.9858 -2.1689 1.4045 C.ar 1 LIG1 -0.0235 19 C 3.9979 1.6651 0.6939 C.ar 1 LIG1 -0.0393 20 C -1.2669 -0.8154 0.4383 C.ar 1 LIG1 -0.0451 21 C -0.2347 -2.8471 1.2396 C.ar 1 LIG1 0.0404 22 C 1.9730 3.3071 -0.3143 C.ar 1 LIG1 -0.0462 23 C -1.3693 -2.1784 0.7574 C.ar 1 LIG1 -0.0448 24 C 4.3156 2.9341 0.1759 C.ar 1 LIG1 -0.0599 25 C 3.3012 3.7607 -0.3290 C.ar 1 LIG1 -0.0606 26 C -0.1064 -5.2329 -0.0780 C.3 1 LIG1 0.0163 27 H 6.0348 -1.4272 2.6169 H 1 LIG1 0.0463 28 H 4.2509 -2.5440 3.9733 H 1 LIG1 0.0280 29 H 4.2741 -3.9206 2.9000 H 1 LIG1 0.0280 30 H 4.7271 -1.0596 0.5069 H 1 LIG1 0.0296 31 H 3.7738 -2.4620 0.8378 H 1 LIG1 0.0296 32 H 6.5286 -2.9648 4.7267 H 1 LIG1 0.0266 33 H 5.5675 -4.4153 4.9319 H 1 LIG1 0.0266 34 H 8.1872 -4.1513 1.5540 H 1 LIG1 0.0426 35 H 8.0634 -2.7605 2.6153 H 1 LIG1 0.0426 36 H 7.8011 -4.8953 3.8782 H 1 LIG1 0.0278 37 H 6.4738 -5.3737 2.8436 H 1 LIG1 0.0278 38 H 2.8556 -1.2846 2.9072 H 1 LIG1 0.0468 39 H 3.9193 0.0194 2.6566 H 1 LIG1 0.0468 40 H 7.7754 -2.9009 -0.2280 H 1 LIG1 0.0391 41 H 6.2839 -2.0460 -0.4956 H 1 LIG1 0.0391 42 H 7.4770 -1.3927 0.6396 H 1 LIG1 0.0391 43 H 1.8131 -2.7500 1.7777 H 1 LIG1 0.0648 44 H 4.8258 1.0810 1.0616 H 1 LIG1 0.0636 45 H -2.1364 -0.2925 0.0676 H 1 LIG1 0.0630 46 H 1.1918 3.9438 -0.7034 H 1 LIG1 0.0629 47 H -2.3067 -2.7007 0.6327 H 1 LIG1 0.0630 48 H 5.3414 3.2723 0.1674 H 1 LIG1 0.0618 49 H 3.5396 4.7365 -0.7260 H 1 LIG1 0.0618 50 H -1.0757 -5.4033 -0.5464 H 1 LIG1 0.0368 51 H 0.4497 -4.5153 -0.6817 H 1 LIG1 0.0368 52 H 0.4439 -6.1735 -0.0711 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0442 1.5324 0.2035 S.3 1 LIG1 -0.0857 2 S -0.1687 -4.8220 0.7686 S.O 1 LIG1 0.0507 3 O -1.1713 -5.3074 -0.2802 O.2 1 LIG1 -0.2524 4 N 6.2709 -3.3540 1.1024 N.3 1 LIG1 -0.3023 5 N 2.3490 -0.2108 1.1666 N.pl3 1 LIG1 -0.2982 6 C 5.3333 -2.6013 1.9641 C.3 1 LIG1 0.0116 7 C 6.1471 -1.7542 2.9769 C.3 1 LIG1 -0.0373 8 C 4.3848 -1.6956 1.1344 C.3 1 LIG1 -0.0212 9 C 7.1034 -2.6090 3.8128 C.3 1 LIG1 -0.0505 10 C 7.1271 -4.2352 1.9040 C.3 1 LIG1 -0.0011 11 C 7.9926 -3.4250 2.8776 C.3 1 LIG1 -0.0402 12 C 3.3380 -0.9346 1.9836 C.3 1 LIG1 0.0188 13 C 5.5877 -4.2077 0.1324 C.3 1 LIG1 -0.0125 14 C 1.1590 -0.9083 0.8311 C.ar 1 LIG1 0.0490 15 C 2.6463 1.1384 0.8406 C.ar 1 LIG1 0.0479 16 C 0.0024 -0.2181 0.3789 C.ar 1 LIG1 0.0342 17 C 1.6348 2.0268 0.3893 C.ar 1 LIG1 0.0341 18 C 1.0704 -2.3244 0.9374 C.ar 1 LIG1 -0.0235 19 C 3.9646 1.6615 0.9564 C.ar 1 LIG1 -0.0393 20 C -1.1833 -0.9131 0.0594 C.ar 1 LIG1 -0.0451 21 C -0.1144 -3.0079 0.6117 C.ar 1 LIG1 0.0404 22 C 1.9331 3.3698 0.0799 C.ar 1 LIG1 -0.0462 23 C -1.2491 -2.3106 0.1721 C.ar 1 LIG1 -0.0448 24 C 4.2602 3.0007 0.6421 C.ar 1 LIG1 -0.0599 25 C 3.2424 3.8603 0.2033 C.ar 1 LIG1 -0.0606 26 C -1.0413 -4.8438 2.4052 C.3 1 LIG1 0.0163 27 H 4.7260 -3.3203 2.5167 H 1 LIG1 0.0463 28 H 6.7131 -0.9877 2.4451 H 1 LIG1 0.0280 29 H 5.4845 -1.2274 3.6621 H 1 LIG1 0.0280 30 H 4.9771 -1.0003 0.5406 H 1 LIG1 0.0296 31 H 3.8360 -2.2910 0.4094 H 1 LIG1 0.0296 32 H 7.7105 -1.9783 4.4628 H 1 LIG1 0.0266 33 H 6.5339 -3.2766 4.4607 H 1 LIG1 0.0266 34 H 6.5171 -4.9561 2.4512 H 1 LIG1 0.0426 35 H 7.7844 -4.8075 1.2479 H 1 LIG1 0.0426 36 H 8.6577 -2.7633 2.3209 H 1 LIG1 0.0278 37 H 8.6299 -4.0934 3.4572 H 1 LIG1 0.0278 38 H 2.8336 -1.6243 2.6601 H 1 LIG1 0.0468 39 H 3.8221 -0.2384 2.6665 H 1 LIG1 0.0468 40 H 6.3017 -4.8382 -0.3990 H 1 LIG1 0.0391 41 H 4.8590 -4.8582 0.6182 H 1 LIG1 0.0391 42 H 5.0790 -3.6225 -0.6322 H 1 LIG1 0.0391 43 H 1.9013 -2.9279 1.2649 H 1 LIG1 0.0648 44 H 4.7934 1.0565 1.2855 H 1 LIG1 0.0636 45 H -2.0530 -0.3684 -0.2782 H 1 LIG1 0.0630 46 H 1.1492 4.0322 -0.2574 H 1 LIG1 0.0629 47 H -2.1589 -2.8376 -0.0760 H 1 LIG1 0.0630 48 H 5.2715 3.3674 0.7395 H 1 LIG1 0.0618 49 H 3.4639 4.8897 -0.0375 H 1 LIG1 0.0618 50 H -2.1174 -4.9336 2.2568 H 1 LIG1 0.0368 51 H -0.7023 -5.6937 2.9971 H 1 LIG1 0.0368 52 H -0.8436 -3.9324 2.9699 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0451 1.5888 0.2270 S.3 1 LIG1 -0.0857 2 S -0.3717 -4.6665 1.4444 S.O 1 LIG1 0.0507 3 O -1.8436 -4.9526 1.7488 O.2 1 LIG1 -0.2524 4 N 6.1009 -3.4365 1.4404 N.3 1 LIG1 -0.3023 5 N 2.3134 -0.1362 1.3015 N.pl3 1 LIG1 -0.2982 6 C 5.2291 -2.5554 2.2477 C.3 1 LIG1 0.0116 7 C 6.1150 -1.6454 3.1380 C.3 1 LIG1 -0.0373 8 C 4.2896 -1.6979 1.3588 C.3 1 LIG1 -0.0212 9 C 7.0647 -2.4513 4.0282 C.3 1 LIG1 -0.0505 10 C 6.9487 -4.2673 2.3026 C.3 1 LIG1 -0.0011 11 C 7.8833 -3.4003 3.1561 C.3 1 LIG1 -0.0402 12 C 3.3036 -0.8116 2.1576 C.3 1 LIG1 0.0188 13 C 5.3460 -4.3552 0.5901 C.3 1 LIG1 -0.0125 14 C 1.0890 -0.8179 1.0748 C.ar 1 LIG1 0.0490 15 C 2.6485 1.1588 0.8265 C.ar 1 LIG1 0.0479 16 C -0.0554 -0.1346 0.5832 C.ar 1 LIG1 0.0342 17 C 1.6555 2.0342 0.3129 C.ar 1 LIG1 0.0341 18 C 0.9532 -2.2108 1.3319 C.ar 1 LIG1 -0.0235 19 C 3.9880 1.6388 0.8484 C.ar 1 LIG1 -0.0393 20 C -1.2736 -0.8133 0.3681 C.ar 1 LIG1 -0.0451 21 C -0.2632 -2.8793 1.1077 C.ar 1 LIG1 0.0404 22 C 1.9918 3.3249 -0.1445 C.ar 1 LIG1 -0.0462 23 C -1.3850 -2.1885 0.6265 C.ar 1 LIG1 -0.0448 24 C 4.3213 2.9253 0.3865 C.ar 1 LIG1 -0.0599 25 C 3.3213 3.7739 -0.1109 C.ar 1 LIG1 -0.0606 26 C -0.0634 -5.2058 -0.3034 C.3 1 LIG1 0.0163 27 H 4.6129 -3.1842 2.8928 H 1 LIG1 0.0463 28 H 6.6928 -0.9656 2.5099 H 1 LIG1 0.0280 29 H 5.5011 -1.0199 3.7844 H 1 LIG1 0.0280 30 H 4.8883 -1.0916 0.6799 H 1 LIG1 0.0296 31 H 3.6932 -2.3387 0.7147 H 1 LIG1 0.0296 32 H 7.7217 -1.7848 4.5876 H 1 LIG1 0.0266 33 H 6.4921 -3.0209 4.7613 H 1 LIG1 0.0266 34 H 6.3297 -4.8982 2.9428 H 1 LIG1 0.0426 35 H 7.5564 -4.9346 1.6898 H 1 LIG1 0.0426 36 H 8.5544 -2.8315 2.5110 H 1 LIG1 0.0278 37 H 8.5130 -4.0330 3.7820 H 1 LIG1 0.0278 38 H 2.7983 -1.4069 2.9179 H 1 LIG1 0.0468 39 H 3.8377 -0.0697 2.7489 H 1 LIG1 0.0468 40 H 6.0122 -5.0706 0.1063 H 1 LIG1 0.0391 41 H 4.6090 -4.9163 1.1663 H 1 LIG1 0.0391 42 H 4.8347 -3.8311 -0.2158 H 1 LIG1 0.0391 43 H 1.7716 -2.8088 1.6987 H 1 LIG1 0.0648 44 H 4.8048 1.0391 1.2152 H 1 LIG1 0.0636 45 H -2.1332 -0.2736 -0.0019 H 1 LIG1 0.0630 46 H 1.2218 3.9788 -0.5273 H 1 LIG1 0.0629 47 H -2.3194 -2.7031 0.4559 H 1 LIG1 0.0630 48 H 5.3478 3.2601 0.4156 H 1 LIG1 0.0618 49 H 3.5718 4.7631 -0.4650 H 1 LIG1 0.0618 50 H -1.0095 -5.3596 -0.8222 H 1 LIG1 0.0368 51 H 0.5153 -4.4609 -0.8501 H 1 LIG1 0.0368 52 H 0.4913 -6.1438 -0.3116 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0101 -0.3966 0.6378 S.3 1 LIG1 -0.0857 2 S 0.7798 -6.3387 2.1214 S.O 1 LIG1 0.0507 3 O -0.1801 -7.2575 1.3629 O.2 1 LIG1 -0.2524 4 N 6.5041 -3.2179 1.0147 N.3 1 LIG1 -0.3023 5 N 1.8949 -1.2444 1.3696 N.pl3 1 LIG1 -0.2982 6 C 5.5223 -2.5839 1.9215 C.3 1 LIG1 0.0116 7 C 6.1937 -1.3783 2.6297 C.3 1 LIG1 -0.0373 8 C 4.2454 -2.1294 1.1654 C.3 1 LIG1 -0.0212 9 C 7.4641 -1.7813 3.3831 C.3 1 LIG1 -0.0505 10 C 7.6824 -3.6783 1.7575 C.3 1 LIG1 -0.0011 11 C 8.4078 -2.5018 2.4232 C.3 1 LIG1 -0.0402 12 C 3.1561 -1.5182 2.0795 C.3 1 LIG1 0.0188 13 C 5.9643 -4.3877 0.3242 C.3 1 LIG1 -0.0125 14 C 0.9206 -2.2768 1.3693 C.ar 1 LIG1 0.0490 15 C 1.7421 0.0482 0.8031 C.ar 1 LIG1 0.0479 16 C -0.4376 -2.0088 1.0504 C.ar 1 LIG1 0.0342 17 C 0.4643 0.5417 0.4291 C.ar 1 LIG1 0.0341 18 C 1.2591 -3.6206 1.6923 C.ar 1 LIG1 -0.0235 19 C 2.8568 0.9070 0.5907 C.ar 1 LIG1 -0.0393 20 C -1.4063 -3.0347 1.0644 C.ar 1 LIG1 -0.0451 21 C 0.2872 -4.6365 1.6985 C.ar 1 LIG1 0.0404 22 C 0.3166 1.8318 -0.1206 C.ar 1 LIG1 -0.0462 23 C -1.0507 -4.3537 1.3868 C.ar 1 LIG1 -0.0448 24 C 2.7069 2.1919 0.0373 C.ar 1 LIG1 -0.0599 25 C 1.4332 2.6588 -0.3192 C.ar 1 LIG1 -0.0606 26 C 0.1936 -6.2733 3.8800 C.3 1 LIG1 0.0163 27 H 5.2324 -3.3168 2.6763 H 1 LIG1 0.0463 28 H 6.4338 -0.6072 1.8961 H 1 LIG1 0.0280 29 H 5.5121 -0.9206 3.3453 H 1 LIG1 0.0280 30 H 4.5221 -1.4307 0.3767 H 1 LIG1 0.0296 31 H 3.7937 -2.9733 0.6504 H 1 LIG1 0.0296 32 H 7.9503 -0.9033 3.8091 H 1 LIG1 0.0266 33 H 7.2088 -2.4378 4.2160 H 1 LIG1 0.0266 34 H 7.3897 -4.4148 2.5079 H 1 LIG1 0.0426 35 H 8.3762 -4.1750 1.0777 H 1 LIG1 0.0426 36 H 8.7684 -1.8090 1.6616 H 1 LIG1 0.0278 37 H 9.2860 -2.8596 2.9612 H 1 LIG1 0.0278 38 H 2.9729 -2.1732 2.9311 H 1 LIG1 0.0468 39 H 3.5116 -0.6036 2.5512 H 1 LIG1 0.0468 40 H 6.7463 -4.9010 -0.2369 H 1 LIG1 0.0391 41 H 5.5303 -5.1000 1.0274 H 1 LIG1 0.0391 42 H 5.2055 -4.1106 -0.4059 H 1 LIG1 0.0391 43 H 2.2663 -3.9145 1.9395 H 1 LIG1 0.0648 44 H 3.8626 0.6113 0.8400 H 1 LIG1 0.0636 45 H -2.4346 -2.8083 0.8233 H 1 LIG1 0.0630 46 H -0.6643 2.1920 -0.3946 H 1 LIG1 0.0629 47 H -1.7961 -5.1355 1.3938 H 1 LIG1 0.0630 48 H 3.5731 2.8195 -0.1123 H 1 LIG1 0.0618 49 H 1.3127 3.6451 -0.7427 H 1 LIG1 0.0618 50 H -0.8208 -6.6655 3.9533 H 1 LIG1 0.0368 51 H 0.8438 -6.8776 4.5123 H 1 LIG1 0.0368 52 H 0.1992 -5.2516 4.2601 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0187 -0.3400 0.6281 S.3 1 LIG1 -0.0857 2 S 0.6312 -6.1075 2.8034 S.O 1 LIG1 0.0507 3 O -0.6398 -6.6971 3.4181 O.2 1 LIG1 -0.2524 4 N 6.4148 -3.2800 1.4020 N.3 1 LIG1 -0.3023 5 N 1.8604 -1.1570 1.4858 N.pl3 1 LIG1 -0.2982 6 C 5.4487 -2.5127 2.2180 C.3 1 LIG1 0.0116 7 C 6.1521 -1.2500 2.7804 C.3 1 LIG1 -0.0373 8 C 4.1888 -2.1159 1.4034 C.3 1 LIG1 -0.0212 9 C 7.4071 -1.5950 3.5866 C.3 1 LIG1 -0.0505 10 C 7.5764 -3.6802 2.2038 C.3 1 LIG1 -0.0011 11 C 8.3331 -2.4529 2.7278 C.3 1 LIG1 -0.0402 12 C 3.1117 -1.3748 2.2318 C.3 1 LIG1 0.0188 13 C 5.8437 -4.5095 0.8551 C.3 1 LIG1 -0.0125 14 C 0.8632 -2.1612 1.5971 C.ar 1 LIG1 0.0490 15 C 1.7414 0.0623 0.7689 C.ar 1 LIG1 0.0479 16 C -0.4857 -1.9045 1.2326 C.ar 1 LIG1 0.0342 17 C 0.4780 0.5355 0.3261 C.ar 1 LIG1 0.0341 18 C 1.1688 -3.4644 2.0797 C.ar 1 LIG1 -0.0235 19 C 2.8769 0.8653 0.4673 C.ar 1 LIG1 -0.0393 20 C -1.4763 -2.9020 1.3535 C.ar 1 LIG1 -0.0451 21 C 0.1758 -4.4535 2.1898 C.ar 1 LIG1 0.0404 22 C 0.3637 1.7545 -0.3734 C.ar 1 LIG1 -0.0462 23 C -1.1524 -4.1819 1.8302 C.ar 1 LIG1 -0.0448 24 C 2.7604 2.0786 -0.2354 C.ar 1 LIG1 -0.0599 25 C 1.5003 2.5278 -0.6571 C.ar 1 LIG1 -0.0606 26 C 0.8339 -6.8795 1.1290 C.3 1 LIG1 0.0163 27 H 5.1343 -3.1404 3.0537 H 1 LIG1 0.0463 28 H 6.4178 -0.5806 1.9608 H 1 LIG1 0.0280 29 H 5.4811 -0.6897 3.4299 H 1 LIG1 0.0280 30 H 4.4883 -1.5205 0.5416 H 1 LIG1 0.0296 31 H 3.7171 -3.0015 0.9856 H 1 LIG1 0.0296 32 H 7.9171 -0.6861 3.9070 H 1 LIG1 0.0266 33 H 7.1293 -2.1383 4.4906 H 1 LIG1 0.0266 34 H 7.2594 -4.3117 3.0356 H 1 LIG1 0.0426 35 H 8.2581 -4.2751 1.5943 H 1 LIG1 0.0426 36 H 8.7167 -1.8678 1.8907 H 1 LIG1 0.0278 37 H 9.1984 -2.7678 3.3116 H 1 LIG1 0.0278 38 H 2.9089 -1.9199 3.1536 H 1 LIG1 0.0468 39 H 3.4881 -0.4200 2.5952 H 1 LIG1 0.0468 40 H 6.6126 -5.1097 0.3671 H 1 LIG1 0.0391 41 H 5.3858 -5.1176 1.6365 H 1 LIG1 0.0391 42 H 5.0967 -4.3020 0.0905 H 1 LIG1 0.0391 43 H 2.1669 -3.7485 2.3713 H 1 LIG1 0.0648 44 H 3.8740 0.5791 0.7595 H 1 LIG1 0.0636 45 H -2.4971 -2.6843 1.0751 H 1 LIG1 0.0630 46 H -0.6067 2.1008 -0.6980 H 1 LIG1 0.0629 47 H -1.9146 -4.9425 1.9166 H 1 LIG1 0.0630 48 H 3.6418 2.6651 -0.4496 H 1 LIG1 0.0618 49 H 1.4054 3.4595 -1.1952 H 1 LIG1 0.0618 50 H -0.0914 -7.3693 0.8260 H 1 LIG1 0.0368 51 H 1.0931 -6.1324 0.3786 H 1 LIG1 0.0368 52 H 1.6269 -7.6265 1.1567 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0293 -0.4171 0.5989 S.3 1 LIG1 -0.0857 2 S 0.8188 -6.2525 2.4014 S.O 1 LIG1 0.0507 3 O -0.1873 -7.2168 1.7699 O.2 1 LIG1 -0.2524 4 N 6.6314 -2.8388 0.8330 N.3 1 LIG1 -0.3023 5 N 1.8969 -1.2135 1.3051 N.pl3 1 LIG1 -0.2982 6 C 5.6371 -2.2548 1.7596 C.3 1 LIG1 0.0116 7 C 5.5450 -3.1450 3.0268 C.3 1 LIG1 -0.0373 8 C 4.2427 -2.1090 1.0936 C.3 1 LIG1 -0.0212 9 C 6.9028 -3.3246 3.7109 C.3 1 LIG1 -0.0505 10 C 7.9509 -2.9284 1.4678 C.3 1 LIG1 -0.0011 11 C 7.9108 -3.8514 2.6924 C.3 1 LIG1 -0.0402 12 C 3.1772 -1.4417 1.9969 C.3 1 LIG1 0.0188 13 C 6.8076 -2.0461 -0.3823 C.3 1 LIG1 -0.0125 14 C 0.9265 -2.2458 1.3926 C.ar 1 LIG1 0.0490 15 C 1.7245 0.0435 0.6683 C.ar 1 LIG1 0.0479 16 C -0.4405 -2.0002 1.0934 C.ar 1 LIG1 0.0342 17 C 0.4356 0.5113 0.2994 C.ar 1 LIG1 0.0341 18 C 1.2773 -3.5663 1.7895 C.ar 1 LIG1 -0.0235 19 C 2.8301 0.8907 0.3763 C.ar 1 LIG1 -0.0393 20 C -1.4050 -3.0250 1.1957 C.ar 1 LIG1 -0.0451 21 C 0.3093 -4.5815 1.8842 C.ar 1 LIG1 0.0404 22 C 0.2688 1.7670 -0.3202 C.ar 1 LIG1 -0.0462 23 C -1.0371 -4.3208 1.5902 C.ar 1 LIG1 -0.0448 24 C 2.6610 2.1408 -0.2467 C.ar 1 LIG1 -0.0599 25 C 1.3767 2.5836 -0.5958 C.ar 1 LIG1 -0.0606 26 C 0.3367 -6.0537 4.1815 C.3 1 LIG1 0.0163 27 H 5.9845 -1.2625 2.0523 H 1 LIG1 0.0463 28 H 4.8602 -2.7135 3.7552 H 1 LIG1 0.0280 29 H 5.1378 -4.1220 2.7619 H 1 LIG1 0.0280 30 H 4.3176 -1.5063 0.1922 H 1 LIG1 0.0296 31 H 3.9024 -3.0865 0.7538 H 1 LIG1 0.0296 32 H 7.2448 -2.3699 4.1125 H 1 LIG1 0.0266 33 H 6.8180 -4.0109 4.5539 H 1 LIG1 0.0266 34 H 8.6764 -3.3256 0.7565 H 1 LIG1 0.0426 35 H 8.2980 -1.9343 1.7552 H 1 LIG1 0.0426 36 H 8.9004 -3.9157 3.1453 H 1 LIG1 0.0278 37 H 7.6405 -4.8630 2.3863 H 1 LIG1 0.0278 38 H 2.9992 -2.0321 2.8940 H 1 LIG1 0.0468 39 H 3.5622 -0.5045 2.3982 H 1 LIG1 0.0468 40 H 7.6314 -2.4349 -0.9821 H 1 LIG1 0.0391 41 H 5.9272 -2.0869 -1.0218 H 1 LIG1 0.0391 42 H 7.0230 -1.0024 -0.1489 H 1 LIG1 0.0391 43 H 2.2907 -3.8425 2.0307 H 1 LIG1 0.0648 44 H 3.8436 0.6111 0.6140 H 1 LIG1 0.0636 45 H -2.4401 -2.8156 0.9682 H 1 LIG1 0.0630 46 H -0.7202 2.1083 -0.5891 H 1 LIG1 0.0629 47 H -1.7799 -5.1015 1.6655 H 1 LIG1 0.0630 48 H 3.5207 2.7603 -0.4560 H 1 LIG1 0.0618 49 H 1.2415 3.5433 -1.0726 H 1 LIG1 0.0618 50 H -0.6717 -6.4346 4.3430 H 1 LIG1 0.0368 51 H 1.0228 -6.6122 4.8179 H 1 LIG1 0.0368 52 H 0.3648 -5.0065 4.4835 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE MESORIDAZINE 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0342 -0.3675 0.5856 S.3 1 LIG1 -0.0857 2 S 0.6954 -6.0027 3.0284 S.O 1 LIG1 0.0507 3 O -0.5529 -6.5514 3.7226 O.2 1 LIG1 -0.2524 4 N 6.5757 -2.8674 1.1960 N.3 1 LIG1 -0.3023 5 N 1.8670 -1.1218 1.4284 N.pl3 1 LIG1 -0.2982 6 C 5.5820 -2.1711 2.0423 C.3 1 LIG1 0.0116 7 C 5.4584 -2.9203 3.3951 C.3 1 LIG1 -0.0373 8 C 4.1985 -2.0724 1.3457 C.3 1 LIG1 -0.0212 9 C 6.8046 -3.0503 4.1126 C.3 1 LIG1 -0.0505 10 C 7.8858 -2.9124 1.8545 C.3 1 LIG1 -0.0011 11 C 7.8141 -3.6997 3.1692 C.3 1 LIG1 -0.0402 12 C 3.1347 -1.2949 2.1583 C.3 1 LIG1 0.0188 13 C 6.7811 -2.2108 -0.0936 C.3 1 LIG1 -0.0125 14 C 0.8792 -2.1252 1.6096 C.ar 1 LIG1 0.0490 15 C 1.7247 0.0611 0.6565 C.ar 1 LIG1 0.0479 16 C -0.4782 -1.8957 1.2583 C.ar 1 LIG1 0.0342 17 C 0.4496 0.5037 0.2156 C.ar 1 LIG1 0.0341 18 C 1.2025 -3.3995 2.1537 C.ar 1 LIG1 -0.0235 19 C 2.8480 0.8565 0.2946 C.ar 1 LIG1 -0.0393 20 C -1.4595 -2.8915 1.4495 C.ar 1 LIG1 -0.0451 21 C 0.2183 -4.3870 2.3348 C.ar 1 LIG1 0.0404 22 C 0.3125 1.6873 -0.5385 C.ar 1 LIG1 -0.0462 23 C -1.1181 -4.1426 1.9864 C.ar 1 LIG1 -0.0448 24 C 2.7087 2.0342 -0.4626 C.ar 1 LIG1 -0.0599 25 C 1.4373 2.4542 -0.8804 C.ar 1 LIG1 -0.0606 26 C 0.8367 -6.8733 1.3967 C.3 1 LIG1 0.0163 27 H 5.9446 -1.1596 2.2331 H 1 LIG1 0.0463 28 H 4.7735 -2.4021 4.0644 H 1 LIG1 0.0280 29 H 5.0359 -3.9126 3.2294 H 1 LIG1 0.0280 30 H 4.2952 -1.5699 0.3868 H 1 LIG1 0.0296 31 H 3.8439 -3.0744 1.1065 H 1 LIG1 0.0296 32 H 7.1599 -2.0646 4.4156 H 1 LIG1 0.0266 33 H 6.6970 -3.6418 5.0222 H 1 LIG1 0.0266 34 H 8.6119 -3.3955 1.1991 H 1 LIG1 0.0426 35 H 8.2484 -1.8998 2.0400 H 1 LIG1 0.0426 36 H 8.7971 -3.7331 3.6397 H 1 LIG1 0.0278 37 H 7.5282 -4.7332 2.9681 H 1 LIG1 0.0278 38 H 2.9360 -1.7824 3.1111 H 1 LIG1 0.0468 39 H 3.5314 -0.3266 2.4625 H 1 LIG1 0.0468 40 H 7.6044 -2.6754 -0.6378 H 1 LIG1 0.0391 41 H 5.9077 -2.3034 -0.7372 H 1 LIG1 0.0391 42 H 7.0136 -1.1523 0.0313 H 1 LIG1 0.0391 43 H 2.2070 -3.6618 2.4430 H 1 LIG1 0.0648 44 H 3.8531 0.5905 0.5789 H 1 LIG1 0.0636 45 H -2.4868 -2.6946 1.1798 H 1 LIG1 0.0630 46 H -0.6665 2.0108 -0.8607 H 1 LIG1 0.0629 47 H -1.8733 -4.9020 2.1276 H 1 LIG1 0.0630 48 H 3.5812 2.6156 -0.7220 H 1 LIG1 0.0618 49 H 1.3248 3.3585 -1.4603 H 1 LIG1 0.0618 50 H -0.0994 -7.3774 1.1567 H 1 LIG1 0.0368 51 H 1.0694 -6.1728 0.5944 H 1 LIG1 0.0368 52 H 1.6296 -7.6198 1.4400 H 1 LIG1 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 16 ar 35 14 18 ar 36 15 17 ar 37 15 19 ar 38 16 20 ar 39 17 22 ar 40 18 21 ar 41 18 43 1 42 19 24 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 23 ar 47 22 25 ar 48 22 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 @MOLECULE CLEMASTINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.1461 6.1272 5.1878 Cl 1 LIG1 -0.0835 2 O -0.6281 1.2135 0.9590 O.3 1 LIG1 -0.3643 3 N -1.0493 -1.8894 -2.9381 N.3 1 LIG1 -0.3023 4 C -1.0264 -1.7480 -1.4827 C.3 1 LIG1 0.0122 5 C -2.3871 -2.3195 -1.0540 C.3 1 LIG1 -0.0361 6 C -2.8097 -3.2440 -2.1906 C.3 1 LIG1 -0.0388 7 C -1.6365 -3.2030 -3.1644 C.3 1 LIG1 -0.0011 8 C -0.8022 -0.2871 -1.0411 C.3 1 LIG1 -0.0137 9 C -0.6798 -0.1363 0.4848 C.3 1 LIG1 0.0507 10 C 0.2760 -1.8216 -3.5415 C.3 1 LIG1 -0.0125 11 C 0.4832 2.0824 0.6741 C.3 1 LIG1 0.1165 12 C 0.6400 3.0964 1.8174 C.ar 1 LIG1 -0.0116 13 C 1.8122 1.3154 0.5173 C.ar 1 LIG1 -0.0117 14 C 0.0647 2.8879 -0.5815 C.3 1 LIG1 -0.0274 15 C -0.2572 3.1141 2.9122 C.ar 1 LIG1 -0.0541 16 C 1.6944 4.0400 1.7883 C.ar 1 LIG1 -0.0541 17 C 2.3479 0.6301 1.6335 C.ar 1 LIG1 -0.0555 18 C 2.5317 1.2870 -0.7027 C.ar 1 LIG1 -0.0555 19 C -0.0999 4.0503 3.9526 C.ar 1 LIG1 -0.0430 20 C 1.8520 4.9758 2.8285 C.ar 1 LIG1 -0.0430 21 C 3.5620 -0.0755 1.5339 C.ar 1 LIG1 -0.0614 22 C 3.7458 0.5803 -0.8030 C.ar 1 LIG1 -0.0614 23 C 0.9545 4.9814 3.9122 C.ar 1 LIG1 0.0410 24 C 4.2617 -0.1018 0.3140 C.ar 1 LIG1 -0.0617 25 H -0.2347 -2.3848 -1.0830 H 1 LIG1 0.0463 26 H -2.3081 -2.8513 -0.1053 H 1 LIG1 0.0281 27 H -3.1293 -1.5301 -0.9274 H 1 LIG1 0.0281 28 H -3.0169 -4.2584 -1.8486 H 1 LIG1 0.0278 29 H -3.7120 -2.8611 -2.6691 H 1 LIG1 0.0278 30 H -1.9455 -3.3408 -4.2011 H 1 LIG1 0.0426 31 H -0.9188 -3.9860 -2.9126 H 1 LIG1 0.0426 32 H 0.1127 0.0796 -1.4993 H 1 LIG1 0.0302 33 H -1.6137 0.3405 -1.4113 H 1 LIG1 0.0302 34 H -1.5644 -0.5719 0.9487 H 1 LIG1 0.0561 35 H 0.1557 -0.7239 0.8629 H 1 LIG1 0.0561 36 H 0.2114 -2.0128 -4.6132 H 1 LIG1 0.0391 37 H 0.7177 -0.8339 -3.4135 H 1 LIG1 0.0391 38 H 0.9524 -2.5579 -3.1052 H 1 LIG1 0.0391 39 H 0.8100 3.6368 -0.8504 H 1 LIG1 0.0264 40 H -0.0927 2.2695 -1.4614 H 1 LIG1 0.0264 41 H -0.8704 3.4193 -0.4012 H 1 LIG1 0.0264 42 H -1.0762 2.4131 2.9714 H 1 LIG1 0.0622 43 H 2.3929 4.0477 0.9643 H 1 LIG1 0.0622 44 H 1.8191 0.6401 2.5756 H 1 LIG1 0.0621 45 H 2.1689 1.7977 -1.5810 H 1 LIG1 0.0621 46 H -0.7910 4.0525 4.7827 H 1 LIG1 0.0632 47 H 2.6627 5.6886 2.7933 H 1 LIG1 0.0632 48 H 3.9557 -0.5966 2.3941 H 1 LIG1 0.0618 49 H 4.2829 0.5628 -1.7399 H 1 LIG1 0.0618 50 H 5.1932 -0.6429 0.2355 H 1 LIG1 0.0618 @BOND 1 1 23 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 8 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 13 1 28 11 14 1 29 12 15 ar 30 12 16 ar 31 13 17 ar 32 13 18 ar 33 14 39 1 34 14 40 1 35 14 41 1 36 15 19 ar 37 15 42 1 38 16 20 ar 39 16 43 1 40 17 21 ar 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 23 ar 47 20 47 1 48 21 24 ar 49 21 48 1 50 22 24 ar 51 22 49 1 52 24 50 1 @MOLECULE CLEMASTINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.5683 5.7446 5.5514 Cl 1 LIG1 -0.0835 2 O -0.5679 1.0509 1.2582 O.3 1 LIG1 -0.3643 3 N -0.5540 -2.3642 -2.3880 N.3 1 LIG1 -0.3023 4 C -1.3623 -1.5566 -1.4754 C.3 1 LIG1 0.0122 5 C -2.1361 -2.6142 -0.6734 C.3 1 LIG1 -0.0361 6 C -2.1783 -3.8457 -1.5720 C.3 1 LIG1 -0.0388 7 C -1.4607 -3.4083 -2.8454 C.3 1 LIG1 -0.0011 8 C -0.4990 -0.6241 -0.6014 C.3 1 LIG1 -0.0137 9 C -1.3328 0.2726 0.3319 C.3 1 LIG1 0.0507 10 C -0.0407 -1.6091 -3.5242 C.3 1 LIG1 -0.0125 11 C 0.3026 2.1109 0.8211 C.3 1 LIG1 0.1165 12 C 0.6201 3.0163 2.0203 C.ar 1 LIG1 -0.0116 13 C 1.6248 1.5169 0.3080 C.ar 1 LIG1 -0.0117 14 C -0.4390 2.9783 -0.2294 C.3 1 LIG1 -0.0274 15 C -0.0611 2.8661 3.2522 C.ar 1 LIG1 -0.0541 16 C 1.5934 4.0376 1.9043 C.ar 1 LIG1 -0.0541 17 C 2.2759 0.5346 1.0891 C.ar 1 LIG1 -0.0555 18 C 2.2298 1.9326 -0.9037 C.ar 1 LIG1 -0.0555 19 C 0.2333 3.7079 4.3424 C.ar 1 LIG1 -0.0430 20 C 1.8881 4.8792 2.9941 C.ar 1 LIG1 -0.0430 21 C 3.4909 -0.0356 0.6644 C.ar 1 LIG1 -0.0614 22 C 3.4454 1.3621 -1.3285 C.ar 1 LIG1 -0.0614 23 C 1.2087 4.7141 4.2151 C.ar 1 LIG1 0.0410 24 C 4.0758 0.3767 -0.5467 C.ar 1 LIG1 -0.0617 25 H -2.0714 -0.9691 -2.0620 H 1 LIG1 0.0463 26 H -1.6239 -2.8580 0.2585 H 1 LIG1 0.0281 27 H -3.1357 -2.2620 -0.4170 H 1 LIG1 0.0281 28 H -1.6453 -4.6724 -1.1005 H 1 LIG1 0.0278 29 H -3.1966 -4.1774 -1.7767 H 1 LIG1 0.0278 30 H -2.1821 -2.9974 -3.5542 H 1 LIG1 0.0426 31 H -0.9302 -4.2276 -3.3317 H 1 LIG1 0.0426 32 H 0.2021 -1.2168 -0.0129 H 1 LIG1 0.0302 33 H 0.0984 0.0112 -1.2511 H 1 LIG1 0.0302 34 H -2.0218 0.8952 -0.2379 H 1 LIG1 0.0561 35 H -1.9699 -0.3636 0.9458 H 1 LIG1 0.0561 36 H 0.4818 -2.2743 -4.2125 H 1 LIG1 0.0391 37 H -0.8444 -1.1157 -4.0725 H 1 LIG1 0.0391 38 H 0.6714 -0.8496 -3.2030 H 1 LIG1 0.0391 39 H -1.3951 3.3276 0.1619 H 1 LIG1 0.0264 40 H 0.1317 3.8663 -0.5021 H 1 LIG1 0.0264 41 H -0.6371 2.4355 -1.1536 H 1 LIG1 0.0264 42 H -0.8180 2.1069 3.3802 H 1 LIG1 0.0622 43 H 2.1229 4.1818 0.9741 H 1 LIG1 0.0622 44 H 1.8367 0.2107 2.0215 H 1 LIG1 0.0621 45 H 1.7775 2.6872 -1.5279 H 1 LIG1 0.0621 46 H -0.2927 3.5805 5.2772 H 1 LIG1 0.0632 47 H 2.6354 5.6521 2.8908 H 1 LIG1 0.0632 48 H 3.9739 -0.7891 1.2689 H 1 LIG1 0.0618 49 H 3.8956 1.6826 -2.2564 H 1 LIG1 0.0618 50 H 5.0079 -0.0599 -0.8740 H 1 LIG1 0.0618 @BOND 1 1 23 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 8 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 13 1 28 11 14 1 29 12 15 ar 30 12 16 ar 31 13 17 ar 32 13 18 ar 33 14 39 1 34 14 40 1 35 14 41 1 36 15 19 ar 37 15 42 1 38 16 20 ar 39 16 43 1 40 17 21 ar 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 23 ar 47 20 47 1 48 21 24 ar 49 21 48 1 50 22 24 ar 51 22 49 1 52 24 50 1 @MOLECULE CLEMASTINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.2589 6.8237 3.4324 Cl 1 LIG1 -0.0835 2 O 0.9757 2.0881 -0.7573 O.3 1 LIG1 -0.3643 3 N -1.4707 -1.6712 -2.9506 N.3 1 LIG1 -0.3023 4 C -0.1730 -1.0682 -2.6505 C.3 1 LIG1 0.0122 5 C 0.5996 -2.2174 -1.9831 C.3 1 LIG1 -0.0361 6 C -0.0770 -3.4930 -2.4731 C.3 1 LIG1 -0.0388 7 C -1.1459 -3.0023 -3.4444 C.3 1 LIG1 -0.0011 8 C -0.3046 0.1803 -1.7555 C.3 1 LIG1 -0.0137 9 C 1.0513 0.8455 -1.4634 C.3 1 LIG1 0.0507 10 C -2.2268 -0.9315 -3.9531 C.3 1 LIG1 -0.0125 11 C 0.5293 2.1601 0.6092 C.3 1 LIG1 0.1165 12 C 1.2230 3.3382 1.3095 C.ar 1 LIG1 -0.0116 13 C 0.8325 0.8722 1.4032 C.ar 1 LIG1 -0.0117 14 C -0.9768 2.5133 0.5278 C.3 1 LIG1 -0.0274 15 C 2.1182 4.1839 0.6116 C.ar 1 LIG1 -0.0541 16 C 0.9704 3.5977 2.6776 C.ar 1 LIG1 -0.0541 17 C 2.1797 0.5132 1.6462 C.ar 1 LIG1 -0.0555 18 C -0.1920 0.0374 1.9133 C.ar 1 LIG1 -0.0555 19 C 2.7466 5.2600 1.2682 C.ar 1 LIG1 -0.0430 20 C 1.5987 4.6732 3.3342 C.ar 1 LIG1 -0.0430 21 C 2.4981 -0.6538 2.3664 C.ar 1 LIG1 -0.0614 22 C 0.1262 -1.1307 2.6329 C.ar 1 LIG1 -0.0614 23 C 2.4879 5.5055 2.6295 C.ar 1 LIG1 0.0410 24 C 1.4705 -1.4780 2.8593 C.ar 1 LIG1 -0.0617 25 H 0.3197 -0.8089 -3.5896 H 1 LIG1 0.0463 26 H 1.6561 -2.1879 -2.2514 H 1 LIG1 0.0281 27 H 0.5361 -2.1626 -0.8950 H 1 LIG1 0.0281 28 H 0.6220 -4.1787 -2.9526 H 1 LIG1 0.0278 29 H -0.5389 -4.0171 -1.6354 H 1 LIG1 0.0278 30 H -2.0200 -3.6538 -3.4723 H 1 LIG1 0.0426 31 H -0.7308 -2.9403 -4.4521 H 1 LIG1 0.0426 32 H -0.9504 0.9175 -2.2314 H 1 LIG1 0.0302 33 H -0.7924 -0.1126 -0.8277 H 1 LIG1 0.0302 34 H 1.7305 0.1527 -0.9691 H 1 LIG1 0.0561 35 H 1.5273 1.0736 -2.4173 H 1 LIG1 0.0561 36 H -3.1496 -1.4602 -4.1941 H 1 LIG1 0.0391 37 H -2.5030 0.0566 -3.5864 H 1 LIG1 0.0391 38 H -1.6555 -0.8075 -4.8741 H 1 LIG1 0.0391 39 H -1.5731 1.7556 0.0260 H 1 LIG1 0.0264 40 H -1.1228 3.4421 -0.0249 H 1 LIG1 0.0264 41 H -1.4140 2.6582 1.5161 H 1 LIG1 0.0264 42 H 2.3366 4.0214 -0.4332 H 1 LIG1 0.0622 43 H 0.2919 2.9669 3.2331 H 1 LIG1 0.0622 44 H 2.9789 1.1347 1.2693 H 1 LIG1 0.0621 45 H -1.2343 0.2691 1.7593 H 1 LIG1 0.0621 46 H 3.4282 5.8973 0.7243 H 1 LIG1 0.0632 47 H 1.3973 4.8579 4.3791 H 1 LIG1 0.0632 48 H 3.5314 -0.9164 2.5394 H 1 LIG1 0.0618 49 H -0.6642 -1.7616 3.0121 H 1 LIG1 0.0618 50 H 1.7128 -2.3743 3.4113 H 1 LIG1 0.0618 @BOND 1 1 23 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 8 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 13 1 28 11 14 1 29 12 15 ar 30 12 16 ar 31 13 17 ar 32 13 18 ar 33 14 39 1 34 14 40 1 35 14 41 1 36 15 19 ar 37 15 42 1 38 16 20 ar 39 16 43 1 40 17 21 ar 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 23 ar 47 20 47 1 48 21 24 ar 49 21 48 1 50 22 24 ar 51 22 49 1 52 24 50 1 @MOLECULE CLEMASTINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.2460 5.6602 0.6149 Cl 1 LIG1 -0.0835 2 O 1.8656 -0.2514 0.1098 O.3 1 LIG1 -0.3643 3 N -1.8888 0.3093 -3.1372 N.3 1 LIG1 -0.3023 4 C -0.8558 -0.5806 -2.6086 C.3 1 LIG1 0.0122 5 C -0.0096 -0.9014 -3.8502 C.3 1 LIG1 -0.0361 6 C -0.9442 -0.6901 -5.0366 C.3 1 LIG1 -0.0388 7 C -2.2757 -0.2986 -4.4029 C.3 1 LIG1 -0.0011 8 C -0.0548 0.0720 -1.4636 C.3 1 LIG1 -0.0137 9 C 1.0065 -0.8642 -0.8574 C.3 1 LIG1 0.0507 10 C -3.0476 0.4309 -2.2614 C.3 1 LIG1 -0.0125 11 C 1.3710 0.2069 1.3818 C.3 1 LIG1 0.1165 12 C 0.6775 1.5680 1.2075 C.ar 1 LIG1 -0.0116 13 C 2.5594 0.3960 2.3361 C.ar 1 LIG1 -0.0117 14 C 0.4548 -0.8845 1.9946 C.3 1 LIG1 -0.0274 15 C 1.3333 2.5728 0.4597 C.ar 1 LIG1 -0.0541 16 C -0.5814 1.8637 1.7861 C.ar 1 LIG1 -0.0541 17 C 3.8580 -0.0456 1.9856 C.ar 1 LIG1 -0.0555 18 C 2.3683 1.0020 3.6010 C.ar 1 LIG1 -0.0555 19 C 0.7405 3.8361 0.2738 C.ar 1 LIG1 -0.0430 20 C -1.1746 3.1275 1.6002 C.ar 1 LIG1 -0.0430 21 C 4.9383 0.1264 2.8729 C.ar 1 LIG1 -0.0614 22 C 3.4483 1.1742 4.4880 C.ar 1 LIG1 -0.0614 23 C -0.5160 4.1136 0.8426 C.ar 1 LIG1 0.0410 24 C 4.7350 0.7375 4.1238 C.ar 1 LIG1 -0.0617 25 H -1.3304 -1.4989 -2.2573 H 1 LIG1 0.0463 26 H 0.8448 -0.2279 -3.9324 H 1 LIG1 0.0281 27 H 0.3772 -1.9202 -3.8120 H 1 LIG1 0.0281 28 H -0.5721 0.1176 -5.6681 H 1 LIG1 0.0278 29 H -1.0394 -1.5824 -5.6560 H 1 LIG1 0.0278 30 H -2.8773 -1.1918 -4.2239 H 1 LIG1 0.0426 31 H -2.8532 0.3849 -5.0262 H 1 LIG1 0.0426 32 H 0.4216 0.9850 -1.8224 H 1 LIG1 0.0302 33 H -0.7457 0.3686 -0.6779 H 1 LIG1 0.0302 34 H 0.5484 -1.7717 -0.4653 H 1 LIG1 0.0561 35 H 1.6660 -1.2037 -1.6558 H 1 LIG1 0.0561 36 H -3.8184 1.0361 -2.7396 H 1 LIG1 0.0391 37 H -3.4769 -0.5445 -2.0284 H 1 LIG1 0.0391 38 H -2.7839 0.9216 -1.3250 H 1 LIG1 0.0391 39 H -0.4602 -1.0314 1.4208 H 1 LIG1 0.0264 40 H 0.1519 -0.6390 3.0127 H 1 LIG1 0.0264 41 H 0.9733 -1.8425 2.0438 H 1 LIG1 0.0264 42 H 2.2987 2.3713 0.0187 H 1 LIG1 0.0622 43 H -1.1149 1.1340 2.3748 H 1 LIG1 0.0622 44 H 4.0456 -0.5223 1.0352 H 1 LIG1 0.0621 45 H 1.3872 1.3406 3.8997 H 1 LIG1 0.0621 46 H 1.2517 4.5909 -0.3054 H 1 LIG1 0.0632 47 H -2.1374 3.3393 2.0415 H 1 LIG1 0.0632 48 H 5.9247 -0.2129 2.5928 H 1 LIG1 0.0618 49 H 3.2884 1.6408 5.4489 H 1 LIG1 0.0618 50 H 5.5640 0.8686 4.8035 H 1 LIG1 0.0618 @BOND 1 1 23 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 8 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 13 1 28 11 14 1 29 12 15 ar 30 12 16 ar 31 13 17 ar 32 13 18 ar 33 14 39 1 34 14 40 1 35 14 41 1 36 15 19 ar 37 15 42 1 38 16 20 ar 39 16 43 1 40 17 21 ar 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 23 ar 47 20 47 1 48 21 24 ar 49 21 48 1 50 22 24 ar 51 22 49 1 52 24 50 1 @MOLECULE LEVOMETHADYL ACETATE 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0663 1.5664 0.7545 O.3 1 LIG1 -0.4603 2 O 2.2340 2.0541 0.1489 O.2 1 LIG1 -0.2512 3 N -1.8984 -4.1876 -0.9904 N.3 1 LIG1 -0.3056 4 C -0.9434 -0.3482 -0.4564 C.3 1 LIG1 0.0589 5 C -1.0486 -1.9211 -0.3667 C.3 1 LIG1 -0.0205 6 C 0.1658 0.1528 0.5598 C.3 1 LIG1 0.1164 7 C -1.7419 -2.7963 -1.4726 C.3 1 LIG1 0.0082 8 C -2.3461 0.2360 -0.0810 C.ar 1 LIG1 -0.0333 9 C -0.3832 0.1202 -1.8371 C.ar 1 LIG1 -0.0333 10 C 0.3018 -0.5025 1.9642 C.3 1 LIG1 -0.0173 11 C -3.0983 -2.2222 -1.9321 C.3 1 LIG1 -0.0495 12 C -3.1943 0.9063 -1.0048 C.ar 1 LIG1 -0.0576 13 C 0.4178 -0.7346 -2.6395 C.ar 1 LIG1 -0.0576 14 C -2.8629 0.0411 1.2259 C.ar 1 LIG1 -0.0576 15 C -0.5018 1.4691 -2.2659 C.ar 1 LIG1 -0.0576 16 C 1.7008 -0.3380 2.5742 C.3 1 LIG1 -0.0619 17 C -2.4827 -5.0767 -1.9945 C.3 1 LIG1 -0.0128 18 C -0.6233 -4.7950 -0.6085 C.3 1 LIG1 -0.0128 19 C -4.4533 1.4097 -0.6256 C.ar 1 LIG1 -0.0615 20 C 0.9778 -0.2963 -3.8549 C.ar 1 LIG1 -0.0615 21 C -4.1207 0.5414 1.6124 C.ar 1 LIG1 -0.0615 22 C 0.0553 1.9150 -3.4790 C.ar 1 LIG1 -0.0615 23 C 1.1123 2.3883 0.5294 C.2 1 LIG1 0.3042 24 C -4.9156 1.2383 0.6888 C.ar 1 LIG1 -0.0617 25 C 0.7859 1.0270 -4.2848 C.ar 1 LIG1 -0.0617 26 C 0.7655 3.8466 0.7938 C.3 1 LIG1 0.0332 27 H -0.0211 -2.2746 -0.2906 H 1 LIG1 0.0293 28 H -1.5101 -2.1909 0.5828 H 1 LIG1 0.0293 29 H 1.1126 -0.0870 0.0730 H 1 LIG1 0.0746 30 H -1.1106 -2.8461 -2.3574 H 1 LIG1 0.0460 31 H 0.1034 -1.5712 1.9341 H 1 LIG1 0.0298 32 H -0.4125 -0.0708 2.6629 H 1 LIG1 0.0298 33 H -3.7944 -2.1090 -1.1004 H 1 LIG1 0.0245 34 H -2.9538 -1.2545 -2.4035 H 1 LIG1 0.0245 35 H -3.5842 -2.8171 -2.7025 H 1 LIG1 0.0245 36 H -2.9228 1.0287 -2.0398 H 1 LIG1 0.0621 37 H 0.6525 -1.7401 -2.3327 H 1 LIG1 0.0621 38 H -2.3179 -0.5261 1.9588 H 1 LIG1 0.0621 39 H -1.0182 2.1938 -1.6549 H 1 LIG1 0.0621 40 H 1.9401 0.7097 2.7545 H 1 LIG1 0.0231 41 H 1.7679 -0.8563 3.5309 H 1 LIG1 0.0231 42 H 2.4686 -0.7512 1.9195 H 1 LIG1 0.0231 43 H -2.4771 -6.1117 -1.6502 H 1 LIG1 0.0391 44 H -3.5272 -4.8391 -2.1889 H 1 LIG1 0.0391 45 H -1.9312 -5.0320 -2.9347 H 1 LIG1 0.0391 46 H -0.7546 -5.8450 -0.3441 H 1 LIG1 0.0391 47 H 0.1017 -4.7400 -1.4219 H 1 LIG1 0.0391 48 H -0.1952 -4.3198 0.2730 H 1 LIG1 0.0391 49 H -5.0706 1.9184 -1.3513 H 1 LIG1 0.0618 50 H 1.5720 -0.9744 -4.4496 H 1 LIG1 0.0618 51 H -4.4800 0.3785 2.6178 H 1 LIG1 0.0618 52 H -0.0673 2.9440 -3.7832 H 1 LIG1 0.0618 53 H -5.8831 1.6197 0.9806 H 1 LIG1 0.0618 54 H 1.2203 1.3662 -5.2137 H 1 LIG1 0.0618 55 H 1.6285 4.4856 0.6056 H 1 LIG1 0.0342 56 H -0.0492 4.1645 0.1432 H 1 LIG1 0.0342 57 H 0.4552 3.9796 1.8302 H 1 LIG1 0.0342 @BOND 1 1 23 1 2 1 6 1 3 2 23 2 4 3 17 1 5 3 18 1 6 3 7 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 10 1 15 6 29 1 16 7 11 1 17 7 30 1 18 8 12 ar 19 8 14 ar 20 9 13 ar 21 9 15 ar 22 10 16 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 ar 33 14 38 1 34 15 22 ar 35 15 39 1 36 16 40 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 24 ar 46 19 49 1 47 20 25 ar 48 20 50 1 49 21 24 ar 50 21 51 1 51 22 25 ar 52 22 52 1 53 23 26 1 54 24 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE LEVOMETHADYL ACETATE 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1180 0.3505 0.5170 O.3 1 LIG1 -0.4603 2 O 3.2844 0.9795 0.2436 O.2 1 LIG1 -0.2512 3 N -1.5507 -4.0380 -0.7046 N.3 1 LIG1 -0.3056 4 C -1.1535 -0.0871 -0.3710 C.3 1 LIG1 0.0589 5 C -0.9778 -1.6532 -0.2367 C.3 1 LIG1 -0.0205 6 C -0.2707 0.6414 0.7298 C.3 1 LIG1 0.1164 7 C -1.5319 -2.6801 -1.2943 C.3 1 LIG1 0.0082 8 C -2.6709 0.2484 -0.1737 C.ar 1 LIG1 -0.0333 9 C -0.5609 0.4672 -1.7063 C.ar 1 LIG1 -0.0333 10 C -0.5381 0.5259 2.2582 C.3 1 LIG1 -0.0173 11 C -2.9173 -2.3089 -1.8661 C.3 1 LIG1 -0.0495 12 C -3.4627 0.9036 -1.1582 C.ar 1 LIG1 -0.0576 13 C 0.2826 -0.3040 -2.5485 C.ar 1 LIG1 -0.0576 14 C -3.3516 -0.1811 0.9963 C.ar 1 LIG1 -0.0576 15 C -0.7065 1.8419 -2.0345 C.ar 1 LIG1 -0.0576 16 C -0.2122 -0.8173 2.9352 C.3 1 LIG1 -0.0619 17 C -2.0240 -5.0629 -1.6346 C.3 1 LIG1 -0.0128 18 C -0.2230 -4.4695 -0.2667 C.3 1 LIG1 -0.0128 19 C -4.8305 1.1695 -0.9557 C.ar 1 LIG1 -0.0615 20 C 0.8630 0.2421 -3.7094 C.ar 1 LIG1 -0.0615 21 C -4.7184 0.0819 1.2059 C.ar 1 LIG1 -0.0615 22 C -0.1307 2.3939 -3.1940 C.ar 1 LIG1 -0.0615 23 C 2.1097 1.2794 0.4423 C.2 1 LIG1 0.3042 24 C -5.4606 0.7684 0.2326 C.ar 1 LIG1 -0.0617 25 C 0.6463 1.5893 -4.0428 C.ar 1 LIG1 -0.0617 26 C 1.7156 2.7475 0.6177 C.3 1 LIG1 0.0332 27 H 0.0909 -1.8418 -0.1473 H 1 LIG1 0.0293 28 H -1.3867 -1.9641 0.7180 H 1 LIG1 0.0293 29 H -0.4486 1.6969 0.5384 H 1 LIG1 0.0746 30 H -0.8609 -2.7344 -2.1480 H 1 LIG1 0.0460 31 H 0.0996 1.2657 2.7423 H 1 LIG1 0.0298 32 H -1.5405 0.8566 2.5195 H 1 LIG1 0.0298 33 H -3.2569 -2.9939 -2.6407 H 1 LIG1 0.0245 34 H -3.6821 -2.2704 -1.0901 H 1 LIG1 0.0245 35 H -2.8756 -1.3452 -2.3673 H 1 LIG1 0.0245 36 H -3.0655 1.1905 -2.1165 H 1 LIG1 0.0621 37 H 0.5531 -1.3167 -2.3099 H 1 LIG1 0.0621 38 H -2.8411 -0.7382 1.7631 H 1 LIG1 0.0621 39 H -1.2743 2.4959 -1.3893 H 1 LIG1 0.0621 40 H -0.1542 -0.6863 4.0158 H 1 LIG1 0.0231 41 H -0.9726 -1.5746 2.7621 H 1 LIG1 0.0231 42 H 0.7481 -1.2148 2.6065 H 1 LIG1 0.0231 43 H -1.9206 -6.0591 -1.2026 H 1 LIG1 0.0391 44 H -3.0835 -4.9466 -1.8581 H 1 LIG1 0.0391 45 H -1.4630 -5.0410 -2.5700 H 1 LIG1 0.0391 46 H -0.2477 -5.4984 0.0945 H 1 LIG1 0.0391 47 H 0.5003 -4.4154 -1.0816 H 1 LIG1 0.0391 48 H 0.1460 -3.8708 0.5650 H 1 LIG1 0.0391 49 H -5.4006 1.6714 -1.7237 H 1 LIG1 0.0618 50 H 1.4948 -0.3714 -4.3347 H 1 LIG1 0.0618 51 H -5.1989 -0.2532 2.1133 H 1 LIG1 0.0618 52 H -0.2774 3.4387 -3.4251 H 1 LIG1 0.0618 53 H -6.5107 0.9678 0.3875 H 1 LIG1 0.0618 54 H 1.0961 2.0096 -4.9302 H 1 LIG1 0.0618 55 H 2.6071 3.3747 0.6283 H 1 LIG1 0.0342 56 H 1.0841 3.0780 -0.2064 H 1 LIG1 0.0342 57 H 1.1861 2.9034 1.5569 H 1 LIG1 0.0342 @BOND 1 1 23 1 2 1 6 1 3 2 23 2 4 3 17 1 5 3 18 1 6 3 7 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 10 1 15 6 29 1 16 7 11 1 17 7 30 1 18 8 12 ar 19 8 14 ar 20 9 13 ar 21 9 15 ar 22 10 16 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 ar 33 14 38 1 34 15 22 ar 35 15 39 1 36 16 40 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 24 ar 46 19 49 1 47 20 25 ar 48 20 50 1 49 21 24 ar 50 21 51 1 51 22 25 ar 52 22 52 1 53 23 26 1 54 24 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE LEVOMETHADYL ACETATE 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0957 0.2343 1.7434 O.3 1 LIG1 -0.4603 2 O 0.0435 0.6777 3.9727 O.2 1 LIG1 -0.2512 3 N -1.7366 -3.9942 -0.3511 N.3 1 LIG1 -0.3056 4 C -0.8339 -0.1113 -0.6000 C.3 1 LIG1 0.0589 5 C -0.7652 -1.6697 -0.3473 C.3 1 LIG1 -0.0205 6 C 0.1669 0.6478 0.3740 C.3 1 LIG1 0.1164 7 C -1.9839 -2.5832 -0.7262 C.3 1 LIG1 0.0082 8 C -2.2975 0.3425 -0.3061 C.ar 1 LIG1 -0.0333 9 C -0.3841 0.2916 -2.0363 C.ar 1 LIG1 -0.0333 10 C 1.6781 0.7013 -0.0037 C.3 1 LIG1 -0.0173 11 C -2.3480 -2.5073 -2.2280 C.3 1 LIG1 -0.0495 12 C -3.1720 0.8187 -1.3205 C.ar 1 LIG1 -0.0576 13 C 0.1511 -0.6316 -2.9723 C.ar 1 LIG1 -0.0576 14 C -2.8361 0.2203 1.0011 C.ar 1 LIG1 -0.0576 15 C -0.4248 1.6588 -2.4187 C.ar 1 LIG1 -0.0576 16 C 2.4221 -0.6415 -0.0067 C.3 1 LIG1 -0.0619 17 C -2.8902 -4.8515 -0.6251 C.3 1 LIG1 -0.0128 18 C -1.4326 -4.1695 1.0690 C.3 1 LIG1 -0.0128 19 C -4.4943 1.2058 -1.0306 C.ar 1 LIG1 -0.0615 20 C 0.5852 -0.2119 -4.2445 C.ar 1 LIG1 -0.0615 21 C -4.1573 0.6060 1.2957 C.ar 1 LIG1 -0.0615 22 C 0.0083 2.0811 -3.6894 C.ar 1 LIG1 -0.0615 23 C 0.0755 1.0787 2.8120 C.2 1 LIG1 0.3042 24 C -4.9875 1.1088 0.2809 C.ar 1 LIG1 -0.0617 25 C 0.5111 1.1437 -4.6072 C.ar 1 LIG1 -0.0617 26 C 0.0746 2.5811 2.5217 C.3 1 LIG1 0.0332 27 H 0.1631 -2.1124 -0.6964 H 1 LIG1 0.0293 28 H -0.6962 -1.7644 0.7307 H 1 LIG1 0.0293 29 H -0.1592 1.6834 0.3068 H 1 LIG1 0.0746 30 H -2.8533 -2.2494 -0.1594 H 1 LIG1 0.0460 31 H 1.8330 1.1929 -0.9630 H 1 LIG1 0.0298 32 H 2.1831 1.3503 0.7117 H 1 LIG1 0.0298 33 H -3.3254 -2.9418 -2.4344 H 1 LIG1 0.0245 34 H -2.4182 -1.4832 -2.5832 H 1 LIG1 0.0245 35 H -1.6150 -3.0249 -2.8470 H 1 LIG1 0.0245 36 H -2.8623 0.8857 -2.3510 H 1 LIG1 0.0621 37 H 0.2488 -1.6804 -2.7484 H 1 LIG1 0.0621 38 H -2.2565 -0.2013 1.8048 H 1 LIG1 0.0621 39 H -0.8002 2.4017 -1.7303 H 1 LIG1 0.0621 40 H 3.4990 -0.4787 -0.0525 H 1 LIG1 0.0231 41 H 2.2151 -1.2206 0.8935 H 1 LIG1 0.0231 42 H 2.1601 -1.2441 -0.8743 H 1 LIG1 0.0231 43 H -2.7142 -5.8676 -0.2698 H 1 LIG1 0.0391 44 H -3.7896 -4.4743 -0.1362 H 1 LIG1 0.0391 45 H -3.0860 -4.9405 -1.6927 H 1 LIG1 0.0391 46 H -2.1944 -3.7068 1.6982 H 1 LIG1 0.0391 47 H -1.3763 -5.2271 1.3296 H 1 LIG1 0.0391 48 H -0.4611 -3.7510 1.3284 H 1 LIG1 0.0391 49 H -5.1341 1.5702 -1.8208 H 1 LIG1 0.0618 50 H 0.9819 -0.9344 -4.9425 H 1 LIG1 0.0618 51 H -4.5367 0.5041 2.3018 H 1 LIG1 0.0618 52 H -0.0425 3.1261 -3.9577 H 1 LIG1 0.0618 53 H -6.0029 1.4020 0.5036 H 1 LIG1 0.0618 54 H 0.8460 1.4642 -5.5828 H 1 LIG1 0.0618 55 H 0.1154 3.1427 3.4552 H 1 LIG1 0.0342 56 H 0.9374 2.8667 1.9208 H 1 LIG1 0.0342 57 H -0.8363 2.8690 1.9965 H 1 LIG1 0.0342 @BOND 1 1 23 1 2 1 6 1 3 2 23 2 4 3 17 1 5 3 18 1 6 3 7 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 10 1 15 6 29 1 16 7 11 1 17 7 30 1 18 8 12 ar 19 8 14 ar 20 9 13 ar 21 9 15 ar 22 10 16 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 ar 33 14 38 1 34 15 22 ar 35 15 39 1 36 16 40 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 24 ar 46 19 49 1 47 20 25 ar 48 20 50 1 49 21 24 ar 50 21 51 1 51 22 25 ar 52 22 52 1 53 23 26 1 54 24 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE LEVOMETHADYL ACETATE 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2229 0.3444 0.3535 O.3 1 LIG1 -0.4603 2 O 3.3606 0.9644 -0.1014 O.2 1 LIG1 -0.2512 3 N -1.3260 -4.0061 -0.8956 N.3 1 LIG1 -0.3056 4 C -1.1040 -0.0584 -0.3625 C.3 1 LIG1 0.0589 5 C -0.7821 -1.6007 -0.4026 C.3 1 LIG1 -0.0205 6 C -0.1390 0.6391 0.6891 C.3 1 LIG1 0.1164 7 C -1.8389 -2.6192 -0.9576 C.3 1 LIG1 0.0082 8 C -2.6125 0.1067 0.0067 C.ar 1 LIG1 -0.0333 9 C -0.7390 0.6531 -1.7060 C.ar 1 LIG1 -0.0333 10 C -0.3055 0.5178 2.2323 C.3 1 LIG1 -0.0173 11 C -2.2973 -2.2975 -2.3999 C.3 1 LIG1 -0.0495 12 C -3.5563 0.7237 -0.8596 C.ar 1 LIG1 -0.0576 13 C -0.0908 -0.0081 -2.7834 C.ar 1 LIG1 -0.0576 14 C -3.1219 -0.4554 1.2054 C.ar 1 LIG1 -0.0576 15 C -0.9624 2.0492 -1.8481 C.ar 1 LIG1 -0.0576 16 C 0.1406 -0.7955 2.9019 C.3 1 LIG1 -0.0619 17 C -2.3212 -4.9858 -1.3310 C.3 1 LIG1 -0.0128 18 C -0.9226 -4.4085 0.4515 C.3 1 LIG1 -0.0128 19 C -4.9168 0.8314 -0.5129 C.ar 1 LIG1 -0.0615 20 C 0.2735 0.6820 -3.9556 C.ar 1 LIG1 -0.0615 21 C -4.4805 -0.3515 1.5581 C.ar 1 LIG1 -0.0615 22 C -0.5998 2.7427 -3.0177 C.ar 1 LIG1 -0.0615 23 C 2.2106 1.2682 0.2059 C.2 1 LIG1 0.3042 24 C -5.3810 0.3027 0.7024 C.ar 1 LIG1 -0.0617 25 C 0.0168 2.0577 -4.0773 C.ar 1 LIG1 -0.0617 26 C 1.8464 2.7355 0.4420 C.3 1 LIG1 0.0332 27 H 0.2102 -1.8031 -0.8035 H 1 LIG1 0.0293 28 H -0.6781 -1.8700 0.6384 H 1 LIG1 0.0293 29 H -0.3237 1.6998 0.5475 H 1 LIG1 0.0746 30 H -2.7225 -2.5781 -0.3210 H 1 LIG1 0.0460 31 H 0.3175 1.2969 2.6717 H 1 LIG1 0.0298 32 H -1.3085 0.7929 2.5509 H 1 LIG1 0.0298 33 H -3.1984 -2.8458 -2.6720 H 1 LIG1 0.0245 34 H -2.5584 -1.2497 -2.5238 H 1 LIG1 0.0245 35 H -1.5275 -2.5396 -3.1326 H 1 LIG1 0.0245 36 H -3.2779 1.1114 -1.8253 H 1 LIG1 0.0621 37 H 0.1532 -1.0560 -2.7498 H 1 LIG1 0.0621 38 H -2.4775 -1.0014 1.8724 H 1 LIG1 0.0621 39 H -1.4313 2.6069 -1.0508 H 1 LIG1 0.0621 40 H 0.2221 -0.6552 3.9799 H 1 LIG1 0.0231 41 H -0.5617 -1.6126 2.7541 H 1 LIG1 0.0231 42 H 1.1188 -1.1183 2.5452 H 1 LIG1 0.0231 43 H -1.9475 -6.0028 -1.2051 H 1 LIG1 0.0391 44 H -3.2458 -4.8930 -0.7593 H 1 LIG1 0.0391 45 H -2.5554 -4.8833 -2.3897 H 1 LIG1 0.0391 46 H -1.7251 -4.2440 1.1720 H 1 LIG1 0.0391 47 H -0.6549 -5.4655 0.4795 H 1 LIG1 0.0391 48 H -0.0365 -3.8699 0.7850 H 1 LIG1 0.0391 49 H -5.6081 1.3119 -1.1895 H 1 LIG1 0.0618 50 H 0.7590 0.1524 -4.7620 H 1 LIG1 0.0618 51 H -4.8328 -0.7852 2.4824 H 1 LIG1 0.0618 52 H -0.7925 3.8023 -3.0990 H 1 LIG1 0.0618 53 H -6.4252 0.3810 0.9671 H 1 LIG1 0.0618 54 H 0.2988 2.5863 -4.9760 H 1 LIG1 0.0618 55 H 2.7410 3.3558 0.3845 H 1 LIG1 0.0342 56 H 1.1476 3.0863 -0.3167 H 1 LIG1 0.0342 57 H 1.4041 2.8778 1.4273 H 1 LIG1 0.0342 @BOND 1 1 23 1 2 1 6 1 3 2 23 2 4 3 17 1 5 3 18 1 6 3 7 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 10 1 15 6 29 1 16 7 11 1 17 7 30 1 18 8 12 ar 19 8 14 ar 20 9 13 ar 21 9 15 ar 22 10 16 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 ar 33 14 38 1 34 15 22 ar 35 15 39 1 36 16 40 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 24 ar 46 19 49 1 47 20 25 ar 48 20 50 1 49 21 24 ar 50 21 51 1 51 22 25 ar 52 22 52 1 53 23 26 1 54 24 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE DOLASETRON 44 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.8629 1.8152 0.4506 O.3 1 LIG1 -0.4577 2 C -2.5715 0.6516 0.3900 C.2 1 LIG1 0.3415 3 C -0.4521 1.9130 0.6515 C.3 1 LIG1 0.1063 4 O -3.7345 0.6636 -0.0063 O.2 1 LIG1 -0.2449 5 C -1.8834 -0.5772 0.7714 C.ar 1 LIG1 0.0839 6 C -0.1058 3.3459 1.1008 C.3 1 LIG1 0.0001 7 C 0.3526 1.5348 -0.6130 C.3 1 LIG1 0.0001 8 C -1.6804 -1.7716 -0.0067 C.ar 1 LIG1 0.0136 9 C -1.3609 -0.8305 2.0166 C.ar 1 LIG1 0.0167 10 C -0.0155 4.3666 -0.0580 C.3 1 LIG1 0.0151 11 C 0.4154 2.6551 -1.6761 C.3 1 LIG1 0.0151 12 C -0.9885 -2.7179 0.8057 C.ar 1 LIG1 0.0473 13 C -1.9998 -2.1662 -1.3284 C.ar 1 LIG1 -0.0518 14 N -0.8121 -2.1007 2.0276 N.ar 1 LIG1 -0.3598 15 N 0.9645 3.8822 -1.0563 N.3 1 LIG1 -0.2892 16 C -1.3824 4.7235 -0.7337 C.3 1 LIG1 -0.0276 17 C -0.9386 2.9462 -2.4064 C.3 1 LIG1 -0.0276 18 C -0.6266 -3.9901 0.3267 C.ar 1 LIG1 -0.0378 19 C -1.6431 -3.4395 -1.8172 C.ar 1 LIG1 -0.0611 20 C 1.1497 4.9118 -2.0971 C.3 1 LIG1 0.0582 21 C -1.3327 4.4300 -2.2481 C.3 1 LIG1 0.0216 22 C -0.9562 -4.3511 -0.9924 C.ar 1 LIG1 -0.0598 23 C -0.1685 5.2452 -2.8043 C.2 1 LIG1 0.1504 24 O -0.2748 6.0693 -3.7096 O.2 1 LIG1 -0.2957 25 H 0.3892 5.2862 0.3685 H 1 LIG1 0.0464 26 H 1.1325 2.3282 -2.4312 H 1 LIG1 0.0464 27 H -0.1599 1.2560 1.4668 H 1 LIG1 0.0735 28 H -0.8137 3.6877 1.8568 H 1 LIG1 0.0316 29 H 0.8644 3.3175 1.5986 H 1 LIG1 0.0316 30 H 1.3739 1.3092 -0.3036 H 1 LIG1 0.0316 31 H -0.0242 0.6137 -1.0576 H 1 LIG1 0.0316 32 H -1.3327 -0.2068 2.8987 H 1 LIG1 0.0815 33 H -2.5244 -1.4776 -1.9743 H 1 LIG1 0.0624 34 H -0.3628 -2.5030 2.8378 H 1 LIG1 0.1654 35 H -2.2102 4.1851 -0.2751 H 1 LIG1 0.0287 36 H -1.6079 5.7785 -0.5693 H 1 LIG1 0.0287 37 H -0.8450 2.6989 -3.4651 H 1 LIG1 0.0287 38 H -1.7382 2.3060 -2.0375 H 1 LIG1 0.0287 39 H -0.1027 -4.6851 0.9660 H 1 LIG1 0.0638 40 H -1.8971 -3.7172 -2.8297 H 1 LIG1 0.0618 41 H 1.5564 5.8188 -1.6492 H 1 LIG1 0.0505 42 H 1.8743 4.5640 -2.8338 H 1 LIG1 0.0505 43 H -2.2685 4.6711 -2.7525 H 1 LIG1 0.0379 44 H -0.6847 -5.3255 -1.3714 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 27 1 8 5 8 ar 9 5 9 ar 10 6 10 1 11 6 28 1 12 6 29 1 13 7 11 1 14 7 30 1 15 7 31 1 16 8 12 ar 17 8 13 ar 18 9 14 ar 19 9 32 1 20 10 15 1 21 10 16 1 22 10 25 1 23 11 15 1 24 11 17 1 25 11 26 1 26 12 14 ar 27 12 18 ar 28 13 19 ar 29 13 33 1 30 14 34 1 31 15 20 1 32 16 21 1 33 16 35 1 34 16 36 1 35 17 21 1 36 17 37 1 37 17 38 1 38 18 22 ar 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 23 1 43 20 41 1 44 20 42 1 45 21 23 1 46 21 43 1 47 22 44 1 48 23 24 2 @MOLECULE DOLASETRON 44 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0481 1.3563 0.8195 O.3 1 LIG1 -0.4577 2 C 1.9381 0.7691 -0.0232 C.2 1 LIG1 0.3415 3 C 0.2179 2.4651 0.4621 C.3 1 LIG1 0.1063 4 O 2.1208 1.1335 -1.1847 O.2 1 LIG1 -0.2449 5 C 2.6538 -0.3400 0.5972 C.ar 1 LIG1 0.0839 6 C -0.8124 2.1509 -0.6423 C.3 1 LIG1 0.0001 7 C 0.9960 3.7593 0.1468 C.3 1 LIG1 0.0001 8 C 3.6654 -1.2003 0.0324 C.ar 1 LIG1 0.0136 9 C 2.4665 -0.7646 1.8918 C.ar 1 LIG1 0.0167 10 C -1.6647 3.3905 -0.9905 C.3 1 LIG1 0.0151 11 C 0.0445 4.9107 -0.2446 C.3 1 LIG1 0.0151 12 C 4.0614 -2.1368 1.0336 C.ar 1 LIG1 0.0473 13 C 4.3043 -1.3003 -1.2282 C.ar 1 LIG1 -0.0518 14 N 3.3060 -1.8339 2.1475 N.ar 1 LIG1 -0.3598 15 N -0.7710 4.4960 -1.4112 N.3 1 LIG1 -0.2892 16 C -2.6221 3.8471 0.1611 C.3 1 LIG1 -0.0276 17 C -0.8636 5.4110 0.9284 C.3 1 LIG1 -0.0276 18 C 5.0395 -3.1195 0.7952 C.ar 1 LIG1 -0.0378 19 C 5.2856 -2.2814 -1.4773 C.ar 1 LIG1 -0.0611 20 C -1.5930 5.6380 -1.8551 C.3 1 LIG1 0.0582 21 C -2.3545 5.3190 0.5404 C.3 1 LIG1 0.0216 22 C 5.6541 -3.1909 -0.4679 C.ar 1 LIG1 -0.0598 23 C -2.5203 6.1334 -0.7399 C.2 1 LIG1 0.1504 24 O -3.3027 7.0731 -0.8619 O.2 1 LIG1 -0.2957 25 H -2.2795 3.1225 -1.8517 H 1 LIG1 0.0464 26 H 0.6702 5.7459 -0.5645 H 1 LIG1 0.0464 27 H -0.3510 2.6592 1.3702 H 1 LIG1 0.0735 28 H -0.3123 1.8147 -1.5503 H 1 LIG1 0.0316 29 H -1.4562 1.3289 -0.3282 H 1 LIG1 0.0316 30 H 1.6016 4.0484 1.0061 H 1 LIG1 0.0316 31 H 1.6930 3.5983 -0.6752 H 1 LIG1 0.0316 32 H 1.8013 -0.3925 2.6578 H 1 LIG1 0.0815 33 H 4.0354 -0.6117 -2.0155 H 1 LIG1 0.0624 34 H 3.3409 -2.3099 3.0376 H 1 LIG1 0.1654 35 H -3.6605 3.7250 -0.1510 H 1 LIG1 0.0287 36 H -2.5097 3.2131 1.0409 H 1 LIG1 0.0287 37 H -0.6830 4.8377 1.8379 H 1 LIG1 0.0287 38 H -0.6069 6.4410 1.1815 H 1 LIG1 0.0287 39 H 5.3166 -3.8136 1.5746 H 1 LIG1 0.0638 40 H 5.7571 -2.3355 -2.4476 H 1 LIG1 0.0618 41 H -0.9459 6.4555 -2.1741 H 1 LIG1 0.0505 42 H -2.1925 5.3468 -2.7180 H 1 LIG1 0.0505 43 H -3.0155 5.6742 1.3311 H 1 LIG1 0.0379 44 H 6.4064 -3.9410 -0.6631 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 27 1 8 5 8 ar 9 5 9 ar 10 6 10 1 11 6 28 1 12 6 29 1 13 7 11 1 14 7 30 1 15 7 31 1 16 8 12 ar 17 8 13 ar 18 9 14 ar 19 9 32 1 20 10 15 1 21 10 16 1 22 10 25 1 23 11 15 1 24 11 17 1 25 11 26 1 26 12 14 ar 27 12 18 ar 28 13 19 ar 29 13 33 1 30 14 34 1 31 15 20 1 32 16 21 1 33 16 35 1 34 16 36 1 35 17 21 1 36 17 37 1 37 17 38 1 38 18 22 ar 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 23 1 43 20 41 1 44 20 42 1 45 21 23 1 46 21 43 1 47 22 44 1 48 23 24 2 @MOLECULE DOLASETRON 44 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.8324 1.8151 0.4616 O.3 1 LIG1 -0.4577 2 C -2.5493 0.6575 0.3869 C.2 1 LIG1 0.3415 3 C -0.4234 1.9008 0.6804 C.3 1 LIG1 0.1063 4 O -3.7072 0.6805 -0.0236 O.2 1 LIG1 -0.2449 5 C -1.8756 -0.5785 0.7708 C.ar 1 LIG1 0.0839 6 C -0.0714 3.3288 1.1406 C.3 1 LIG1 0.0001 7 C 0.3939 1.5220 -0.5760 C.3 1 LIG1 0.0001 8 C -1.6722 -1.7707 -0.0104 C.ar 1 LIG1 0.0136 9 C -1.3706 -0.8418 2.0212 C.ar 1 LIG1 0.0167 10 C 0.0413 4.3541 -0.0122 C.3 1 LIG1 0.0151 11 C 0.4785 2.6466 -1.6329 C.3 1 LIG1 0.0151 12 C -0.9979 -2.7263 0.8059 C.ar 1 LIG1 0.0473 13 C -1.9783 -2.1566 -1.3379 C.ar 1 LIG1 -0.0518 14 N -0.8319 -2.1163 2.0329 N.ar 1 LIG1 -0.3598 15 N 1.0296 3.8665 -1.0007 N.3 1 LIG1 -0.2892 16 C -1.3144 4.7250 -0.7030 C.3 1 LIG1 -0.0276 17 C -0.8639 2.9519 -2.3785 C.3 1 LIG1 -0.0276 18 C -0.6400 -3.9990 0.3253 C.ar 1 LIG1 -0.0378 19 C -1.6254 -3.4304 -1.8283 C.ar 1 LIG1 -0.0611 20 C 1.2358 4.8993 -2.0342 C.3 1 LIG1 0.0582 21 C -1.2482 4.4380 -2.2181 C.3 1 LIG1 0.0216 22 C -0.9560 -4.3511 -0.9995 C.ar 1 LIG1 -0.0598 23 C -0.0709 5.2465 -2.7560 C.2 1 LIG1 0.1504 24 O -0.1595 6.0756 -3.6587 O.2 1 LIG1 -0.2957 25 H 0.4479 5.2685 0.4235 H 1 LIG1 0.0464 26 H 1.2023 2.3176 -2.3807 H 1 LIG1 0.0464 27 H -0.1465 1.2377 1.4961 H 1 LIG1 0.0735 28 H -0.7858 3.6728 1.8894 H 1 LIG1 0.0316 29 H 0.8923 3.2904 1.6502 H 1 LIG1 0.0316 30 H 1.4095 1.2869 -0.2551 H 1 LIG1 0.0316 31 H 0.0153 0.6060 -1.0294 H 1 LIG1 0.0316 32 H -1.3485 -0.2225 2.9065 H 1 LIG1 0.0815 33 H -2.4894 -1.4608 -1.9869 H 1 LIG1 0.0624 34 H -0.3959 -2.5259 2.8467 H 1 LIG1 0.1654 35 H -2.1520 4.1910 -0.2571 H 1 LIG1 0.0287 36 H -1.5335 5.7809 -0.5364 H 1 LIG1 0.0287 37 H -0.7593 2.7087 -3.4370 H 1 LIG1 0.0287 38 H -1.6731 2.3164 -2.0224 H 1 LIG1 0.0287 39 H -0.1296 -4.7011 0.9677 H 1 LIG1 0.0638 40 H -1.8690 -3.7012 -2.8453 H 1 LIG1 0.0618 41 H 1.6441 5.8011 -1.5771 H 1 LIG1 0.0505 42 H 1.9667 4.5492 -2.7636 H 1 LIG1 0.0505 43 H -2.1758 4.6889 -2.7328 H 1 LIG1 0.0379 44 H -0.6874 -5.3259 -1.3797 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 27 1 8 5 8 ar 9 5 9 ar 10 6 10 1 11 6 28 1 12 6 29 1 13 7 11 1 14 7 30 1 15 7 31 1 16 8 12 ar 17 8 13 ar 18 9 14 ar 19 9 32 1 20 10 15 1 21 10 16 1 22 10 25 1 23 11 15 1 24 11 17 1 25 11 26 1 26 12 14 ar 27 12 18 ar 28 13 19 ar 29 13 33 1 30 14 34 1 31 15 20 1 32 16 21 1 33 16 35 1 34 16 36 1 35 17 21 1 36 17 37 1 37 17 38 1 38 18 22 ar 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 23 1 43 20 41 1 44 20 42 1 45 21 23 1 46 21 43 1 47 22 44 1 48 23 24 2 @MOLECULE DOLASETRON 44 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1856 5.2771 2.2449 O.3 1 LIG1 -0.4577 2 C 1.0185 5.4768 1.6002 C.2 1 LIG1 0.3415 3 C 2.2157 4.7967 3.5834 C.3 1 LIG1 0.1063 4 O -0.0805 5.2514 2.1106 O.2 1 LIG1 -0.2449 5 C 1.2056 5.9802 0.2452 C.ar 1 LIG1 0.0839 6 C 3.4923 5.3121 4.2654 C.3 1 LIG1 0.0001 7 C 2.1949 3.2577 3.6088 C.3 1 LIG1 0.0001 8 C 2.4062 6.2924 -0.4986 C.ar 1 LIG1 0.0136 9 C 0.1515 6.2529 -0.5920 C.ar 1 LIG1 0.0167 10 C 3.7005 4.6675 5.6531 C.3 1 LIG1 0.0151 11 C 2.4612 2.7067 5.0261 C.3 1 LIG1 0.0151 12 C 2.0140 6.7541 -1.7917 C.ar 1 LIG1 0.0473 13 C 3.7988 6.2413 -0.2356 C.ar 1 LIG1 -0.0518 14 N 0.6353 6.7131 -1.8027 N.ar 1 LIG1 -0.3598 15 N 3.7789 3.1957 5.4967 N.3 1 LIG1 -0.2892 16 C 2.6114 5.0651 6.7054 C.3 1 LIG1 -0.0276 17 C 1.3331 3.0458 6.0574 C.3 1 LIG1 -0.0276 18 C 2.9509 7.1426 -2.7666 C.ar 1 LIG1 -0.0378 19 C 4.7454 6.6284 -1.2058 C.ar 1 LIG1 -0.0611 20 C 4.0826 2.5850 6.8049 C.3 1 LIG1 0.0582 21 C 1.9130 3.8087 7.2674 C.3 1 LIG1 0.0216 22 C 4.3240 7.0789 -2.4707 C.ar 1 LIG1 -0.0598 23 C 3.0136 2.9257 7.8489 C.2 1 LIG1 0.1504 24 O 3.0399 2.5350 9.0137 O.2 1 LIG1 -0.2957 25 H 4.6689 5.0089 6.0233 H 1 LIG1 0.0464 26 H 2.5267 1.6205 4.9411 H 1 LIG1 0.0464 27 H 1.3563 5.1837 4.1314 H 1 LIG1 0.0735 28 H 4.3555 5.0879 3.6367 H 1 LIG1 0.0316 29 H 3.4547 6.3982 4.3556 H 1 LIG1 0.0316 30 H 2.9569 2.8739 2.9287 H 1 LIG1 0.0316 31 H 1.2394 2.8871 3.2366 H 1 LIG1 0.0316 32 H -0.9114 6.1557 -0.4222 H 1 LIG1 0.0815 33 H 4.1502 5.8996 0.7262 H 1 LIG1 0.0624 34 H 0.0381 6.9763 -2.5734 H 1 LIG1 0.1654 35 H 1.8703 5.7358 6.2701 H 1 LIG1 0.0287 36 H 3.0708 5.6312 7.5173 H 1 LIG1 0.0287 37 H 0.5418 3.6357 5.5940 H 1 LIG1 0.0287 38 H 0.8493 2.1268 6.3922 H 1 LIG1 0.0287 39 H 2.6190 7.4871 -3.7348 H 1 LIG1 0.0638 40 H 5.8000 6.5788 -0.9773 H 1 LIG1 0.0618 41 H 5.0534 2.9340 7.1576 H 1 LIG1 0.0505 42 H 4.1490 1.5019 6.6990 H 1 LIG1 0.0505 43 H 1.1549 4.0494 8.0128 H 1 LIG1 0.0379 44 H 5.0527 7.3745 -3.2113 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 27 1 8 5 8 ar 9 5 9 ar 10 6 10 1 11 6 28 1 12 6 29 1 13 7 11 1 14 7 30 1 15 7 31 1 16 8 12 ar 17 8 13 ar 18 9 14 ar 19 9 32 1 20 10 15 1 21 10 16 1 22 10 25 1 23 11 15 1 24 11 17 1 25 11 26 1 26 12 14 ar 27 12 18 ar 28 13 19 ar 29 13 33 1 30 14 34 1 31 15 20 1 32 16 21 1 33 16 35 1 34 16 36 1 35 17 21 1 36 17 37 1 37 17 38 1 38 18 22 ar 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 23 1 43 20 41 1 44 20 42 1 45 21 23 1 46 21 43 1 47 22 44 1 48 23 24 2 @MOLECULE TROVAFLOXACIN 45 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -7.1671 -0.5085 1.3862 F 1 LIG1 -0.2019 2 F -0.3263 -3.8903 2.0074 F 1 LIG1 -0.2032 3 F -1.3936 -8.2503 0.3775 F 1 LIG1 -0.2054 4 O -2.6216 1.3710 0.0473 O.2 1 LIG1 -0.2862 5 O 1.1644 -0.5720 -0.6006 O.3 1 LIG1 -0.4770 6 O 0.1517 1.4418 -0.5246 O.2 1 LIG1 -0.2449 7 N -6.7256 -3.3780 1.4835 N.pl3 1 LIG1 -0.3122 8 N -8.4764 -5.0512 -1.0011 N.3 1 LIG1 -0.3266 9 N -4.4927 -2.9526 0.8829 N.ar 1 LIG1 -0.2109 10 N -2.2114 -2.7162 0.2605 N.ar 1 LIG1 -0.2971 11 C -8.8726 -4.3829 1.4226 C.3 1 LIG1 -0.0041 12 C -7.8382 -5.4721 1.4274 C.3 1 LIG1 -0.0041 13 C -8.8858 -5.4357 0.3346 C.3 1 LIG1 0.0141 14 C -8.1410 -3.0635 1.3184 C.3 1 LIG1 0.0182 15 C -6.4839 -4.8103 1.3181 C.3 1 LIG1 0.0182 16 C -5.7194 -2.4444 1.1474 C.ar 1 LIG1 0.1592 17 C -5.9578 -1.0470 1.0984 C.ar 1 LIG1 0.1639 18 C -3.4695 -2.1365 0.5375 C.ar 1 LIG1 0.1512 19 C -4.8968 -0.1887 0.7563 C.ar 1 LIG1 -0.0087 20 C -3.6269 -0.7323 0.4707 C.ar 1 LIG1 0.0681 21 C -2.4775 0.1499 0.1264 C.ar 1 LIG1 0.2050 22 C -1.1326 -1.8775 -0.0188 C.ar 1 LIG1 0.0295 23 C -1.1655 -0.5230 -0.1045 C.ar 1 LIG1 0.1225 24 C -2.0015 -4.1102 0.2941 C.ar 1 LIG1 0.0833 25 C -1.0463 -4.6777 1.1717 C.ar 1 LIG1 0.1498 26 C -2.7449 -4.9639 -0.5541 C.ar 1 LIG1 -0.0323 27 C 0.0647 0.2195 -0.4206 C.2 1 LIG1 0.3420 28 C -0.8433 -6.0714 1.1968 C.ar 1 LIG1 0.0109 29 C -2.5418 -6.3568 -0.5259 C.ar 1 LIG1 -0.0243 30 C -1.5900 -6.9110 0.3496 C.ar 1 LIG1 0.1263 31 H -9.6575 -4.4323 2.1749 H 1 LIG1 0.0335 32 H -7.9295 -6.2483 2.1846 H 1 LIG1 0.0335 33 H -9.6725 -6.1821 0.4264 H 1 LIG1 0.0465 34 H -8.4798 -2.3996 2.1139 H 1 LIG1 0.0467 35 H -8.3392 -2.5947 0.3539 H 1 LIG1 0.0467 36 H -6.0353 -5.0367 0.3500 H 1 LIG1 0.0467 37 H -5.8242 -5.1772 2.1049 H 1 LIG1 0.0467 38 H -8.1586 -5.8622 -1.5125 H 1 LIG1 0.1185 39 H -9.2668 -4.6868 -1.5138 H 1 LIG1 0.1185 40 H -5.0670 0.8778 0.7237 H 1 LIG1 0.0655 41 H -0.2216 -2.4353 -0.1834 H 1 LIG1 0.0823 42 H -3.4764 -4.5494 -1.2325 H 1 LIG1 0.0640 43 H -0.1148 -6.4971 1.8708 H 1 LIG1 0.0676 44 H -3.1159 -6.9997 -1.1768 H 1 LIG1 0.0647 45 H 1.9367 -0.0656 -0.7999 H 1 LIG1 0.2954 @BOND 1 1 17 1 2 2 25 1 3 3 30 1 4 4 21 2 5 5 27 1 6 5 45 1 7 6 27 2 8 7 14 1 9 7 15 1 10 7 16 1 11 8 13 1 12 8 38 1 13 8 39 1 14 9 16 ar 15 9 18 ar 16 10 18 ar 17 10 22 ar 18 10 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 11 31 1 23 12 13 1 24 12 15 1 25 12 32 1 26 13 33 1 27 14 34 1 28 14 35 1 29 15 36 1 30 15 37 1 31 16 17 ar 32 17 19 ar 33 18 20 ar 34 19 20 ar 35 19 40 1 36 20 21 ar 37 21 23 ar 38 22 23 ar 39 22 41 1 40 23 27 1 41 24 25 ar 42 24 26 ar 43 25 28 ar 44 26 29 ar 45 26 42 1 46 28 30 ar 47 28 43 1 48 29 30 ar 49 29 44 1 @MOLECULE TROVAFLOXACIN 45 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -7.2414 -0.5295 0.3696 F 1 LIG1 -0.2019 2 F -0.6182 -3.9477 2.1111 F 1 LIG1 -0.2032 3 F -1.3423 -8.2403 0.1475 F 1 LIG1 -0.2054 4 O -2.5340 1.3900 -0.0048 O.2 1 LIG1 -0.2862 5 O 1.3141 -0.5383 -0.0594 O.3 1 LIG1 -0.4770 6 O 0.2965 1.4745 -0.0737 O.2 1 LIG1 -0.2449 7 N -6.8081 -3.4011 0.4666 N.pl3 1 LIG1 -0.3122 8 N -9.4690 -6.2050 2.8213 N.3 1 LIG1 -0.3266 9 N -4.5083 -2.9592 0.2799 N.ar 1 LIG1 -0.2109 10 N -2.1529 -2.7044 0.0913 N.ar 1 LIG1 -0.2971 11 C -8.8365 -4.3509 1.2290 C.3 1 LIG1 -0.0041 12 C -7.8340 -5.4520 1.0514 C.3 1 LIG1 -0.0041 13 C -8.4802 -5.2368 2.4010 C.3 1 LIG1 0.0141 14 C -8.1334 -3.0423 0.9614 C.3 1 LIG1 0.0182 15 C -6.5162 -4.8172 0.6824 C.3 1 LIG1 0.0182 16 C -5.7629 -2.4568 0.3579 C.ar 1 LIG1 0.1592 17 C -5.9953 -1.0583 0.3164 C.ar 1 LIG1 0.1639 18 C -3.4426 -2.1327 0.1627 C.ar 1 LIG1 0.1512 19 C -4.8935 -0.1902 0.2078 C.ar 1 LIG1 -0.0087 20 C -3.5907 -0.7261 0.1341 C.ar 1 LIG1 0.0681 21 C -2.4017 0.1659 0.0417 C.ar 1 LIG1 0.2050 22 C -1.0448 -1.8586 0.0459 C.ar 1 LIG1 0.0295 23 C -1.0670 -0.5015 0.0168 C.ar 1 LIG1 0.1225 24 C -1.9460 -4.0990 0.1101 C.ar 1 LIG1 0.0833 25 C -1.1669 -4.7014 1.1273 C.ar 1 LIG1 0.1498 26 C -2.5150 -4.9180 -0.8928 C.ar 1 LIG1 -0.0323 27 C 0.1970 0.2491 -0.0420 C.2 1 LIG1 0.3420 28 C -0.9648 -6.0954 1.1368 C.ar 1 LIG1 0.0109 29 C -2.3132 -6.3114 -0.8805 C.ar 1 LIG1 -0.0243 30 C -1.5372 -6.9006 0.1346 C.ar 1 LIG1 0.1263 31 H -9.8153 -4.4762 0.7693 H 1 LIG1 0.0335 32 H -8.1329 -6.3220 0.4693 H 1 LIG1 0.0335 33 H -7.8472 -4.7829 3.1614 H 1 LIG1 0.0465 34 H -8.0743 -2.4529 1.8771 H 1 LIG1 0.0467 35 H -8.6849 -2.4807 0.2070 H 1 LIG1 0.0467 36 H -6.1241 -5.2691 -0.2293 H 1 LIG1 0.0467 37 H -5.7957 -4.9626 1.4884 H 1 LIG1 0.0467 38 H -9.0200 -6.9733 3.2995 H 1 LIG1 0.1185 39 H -10.1005 -5.7871 3.4898 H 1 LIG1 0.1185 40 H -5.0598 0.8771 0.1832 H 1 LIG1 0.0655 41 H -0.1170 -2.4125 0.0206 H 1 LIG1 0.0823 42 H -3.1101 -4.4762 -1.6788 H 1 LIG1 0.0640 43 H -0.3715 -6.5480 1.9175 H 1 LIG1 0.0676 44 H -2.7532 -6.9278 -1.6505 H 1 LIG1 0.0647 45 H 2.1076 -0.0268 -0.0954 H 1 LIG1 0.2954 @BOND 1 1 17 1 2 2 25 1 3 3 30 1 4 4 21 2 5 5 27 1 6 5 45 1 7 6 27 2 8 7 14 1 9 7 15 1 10 7 16 1 11 8 13 1 12 8 38 1 13 8 39 1 14 9 16 ar 15 9 18 ar 16 10 18 ar 17 10 22 ar 18 10 24 1 19 11 12 1 20 11 13 1 21 11 14 1 22 11 31 1 23 12 13 1 24 12 15 1 25 12 32 1 26 13 33 1 27 14 34 1 28 14 35 1 29 15 36 1 30 15 37 1 31 16 17 ar 32 17 19 ar 33 18 20 ar 34 19 20 ar 35 19 40 1 36 20 21 ar 37 21 23 ar 38 22 23 ar 39 22 41 1 40 23 27 1 41 24 25 ar 42 24 26 ar 43 25 28 ar 44 26 29 ar 45 26 42 1 46 28 30 ar 47 28 43 1 48 29 30 ar 49 29 44 1 @MOLECULE ABACAVIR 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.6224 0.6486 0.4998 O.3 1 LIG1 -0.3944 2 N -3.4694 -7.9977 2.7546 N.pl3 1 LIG1 -0.3243 3 N -0.9360 -4.2251 1.4677 N.ar 1 LIG1 -0.3079 4 N -0.7568 -6.3290 2.2848 N.ar 1 LIG1 -0.2306 5 N -4.4802 -6.1091 1.9568 N.ar 1 LIG1 -0.1976 6 N -3.3965 -4.0831 1.2505 N.ar 1 LIG1 -0.1949 7 N -5.6726 -4.3094 1.1859 N.pl3 1 LIG1 -0.3274 8 C -2.3155 -8.7412 3.2326 C.3 1 LIG1 0.0221 9 C -1.8198 -8.4892 4.6382 C.3 1 LIG1 -0.0329 10 C -2.5340 -9.7775 4.3094 C.3 1 LIG1 -0.0329 11 C -0.4900 -2.9201 1.0000 C.3 1 LIG1 0.0560 12 C -1.0028 -1.7526 1.8820 C.3 1 LIG1 -0.0201 13 C -1.6687 -0.7243 0.9314 C.3 1 LIG1 0.0025 14 C -0.9958 -2.5800 -0.3765 C.2 1 LIG1 -0.0650 15 C -1.6253 -1.4077 -0.4124 C.2 1 LIG1 -0.0807 16 C -3.3271 -6.7427 2.2786 C.ar 1 LIG1 0.1518 17 C -2.2299 -4.7146 1.5690 C.ar 1 LIG1 0.1677 18 C -2.1021 -6.0363 2.0862 C.ar 1 LIG1 0.1476 19 C -3.0957 -0.3407 1.3596 C.3 1 LIG1 0.0505 20 C -0.1299 -5.2470 1.9135 C.ar 1 LIG1 0.0988 21 C -4.4522 -4.8627 1.4798 C.ar 1 LIG1 0.2162 22 H -1.5636 -8.9886 2.4853 H 1 LIG1 0.0498 23 H -0.7453 -8.5346 4.8035 H 1 LIG1 0.0284 24 H -2.3534 -7.7562 5.2402 H 1 LIG1 0.0284 25 H -3.5420 -9.9044 4.6998 H 1 LIG1 0.0284 26 H -1.9354 -10.6849 4.2614 H 1 LIG1 0.0284 27 H 0.6003 -2.9125 0.9655 H 1 LIG1 0.0573 28 H -1.7172 -2.1067 2.6268 H 1 LIG1 0.0295 29 H -0.1821 -1.2954 2.4355 H 1 LIG1 0.0295 30 H -1.0490 0.1716 0.8727 H 1 LIG1 0.0366 31 H -4.3659 -8.4506 2.8561 H 1 LIG1 0.1478 32 H -0.8433 -3.2314 -1.2244 H 1 LIG1 0.0589 33 H -2.0600 -0.9638 -1.2959 H 1 LIG1 0.0573 34 H -3.7527 -1.2112 1.3511 H 1 LIG1 0.0563 35 H -3.0922 0.0514 2.3771 H 1 LIG1 0.0563 36 H 0.9468 -5.1664 1.9554 H 1 LIG1 0.1029 37 H -4.4958 0.8651 0.7890 H 1 LIG1 0.2094 38 H -6.5145 -4.8585 1.2790 H 1 LIG1 0.1452 39 H -5.7260 -3.3940 0.7641 H 1 LIG1 0.1452 @BOND 1 1 19 1 2 1 37 1 3 2 8 1 4 2 16 1 5 2 31 1 6 3 17 ar 7 3 20 ar 8 3 11 1 9 4 18 ar 10 4 20 ar 11 5 16 ar 12 5 21 ar 13 6 17 ar 14 6 21 ar 15 7 21 1 16 7 38 1 17 7 39 1 18 8 9 1 19 8 10 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 12 1 27 11 14 1 28 11 27 1 29 12 13 1 30 12 28 1 31 12 29 1 32 13 15 1 33 13 19 1 34 13 30 1 35 14 15 2 36 14 32 1 37 15 33 1 38 16 18 ar 39 17 18 ar 40 19 34 1 41 19 35 1 42 20 36 1 @MOLECULE ABACAVIR 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5299 1.7164 1.2063 O.3 1 LIG1 -0.3944 2 N -2.9496 -8.3777 2.7677 N.pl3 1 LIG1 -0.3243 3 N -2.1115 -3.9950 1.2249 N.ar 1 LIG1 -0.3079 4 N -1.3301 -5.5988 2.6198 N.ar 1 LIG1 -0.2306 5 N -4.3128 -7.3822 1.2260 N.ar 1 LIG1 -0.1976 6 N -4.0809 -5.1708 0.3096 N.ar 1 LIG1 -0.1949 7 N -5.7940 -6.5551 -0.3148 N.pl3 1 LIG1 -0.3274 8 C -1.8639 -8.3598 3.7339 C.3 1 LIG1 0.0221 9 C -2.1105 -7.7457 5.0930 C.3 1 LIG1 -0.0329 10 C -1.9830 -9.2430 4.9534 C.3 1 LIG1 -0.0329 11 C -2.1854 -2.7108 0.5444 C.3 1 LIG1 0.0560 12 C -2.4875 -1.5415 1.5157 C.3 1 LIG1 -0.0201 13 C -1.2740 -0.5780 1.4629 C.3 1 LIG1 0.0025 14 C -0.8804 -2.3165 -0.0948 C.2 1 LIG1 -0.0650 15 C -0.3978 -1.1749 0.3906 C.2 1 LIG1 -0.0807 16 C -3.2182 -7.2877 2.0184 C.ar 1 LIG1 0.1518 17 C -2.9752 -5.0698 1.1018 C.ar 1 LIG1 0.1677 18 C -2.4731 -6.0712 1.9827 C.ar 1 LIG1 0.1476 19 C -1.6679 0.8803 1.1722 C.3 1 LIG1 0.0505 20 C -1.1702 -4.3933 2.1480 C.ar 1 LIG1 0.0988 21 C -4.6700 -6.3586 0.4468 C.ar 1 LIG1 0.2162 22 H -0.8611 -8.2543 3.3239 H 1 LIG1 0.0498 23 H -1.2845 -7.2086 5.5547 H 1 LIG1 0.0284 24 H -3.1003 -7.3403 5.2941 H 1 LIG1 0.0284 25 H -2.8888 -9.8352 5.0691 H 1 LIG1 0.0284 26 H -1.0725 -9.7061 5.3283 H 1 LIG1 0.0284 27 H -2.9477 -2.7625 -0.2339 H 1 LIG1 0.0573 28 H -3.3996 -1.0342 1.1983 H 1 LIG1 0.0295 29 H -2.6653 -1.8859 2.5356 H 1 LIG1 0.0295 30 H -0.7289 -0.6301 2.4065 H 1 LIG1 0.0366 31 H -3.5088 -9.2178 2.7396 H 1 LIG1 0.1478 32 H -0.4124 -2.9139 -0.8634 H 1 LIG1 0.0589 33 H 0.5260 -0.7094 0.0795 H 1 LIG1 0.0573 34 H -2.1493 0.9664 0.1972 H 1 LIG1 0.0563 35 H -2.3803 1.2349 1.9178 H 1 LIG1 0.0563 36 H -0.3560 -3.7565 2.4634 H 1 LIG1 0.1029 37 H -0.8024 2.6042 1.0307 H 1 LIG1 0.2094 38 H -6.2963 -7.4294 -0.2670 H 1 LIG1 0.1452 39 H -6.1265 -5.8270 -0.9297 H 1 LIG1 0.1452 @BOND 1 1 19 1 2 1 37 1 3 2 8 1 4 2 16 1 5 2 31 1 6 3 17 ar 7 3 20 ar 8 3 11 1 9 4 18 ar 10 4 20 ar 11 5 16 ar 12 5 21 ar 13 6 17 ar 14 6 21 ar 15 7 21 1 16 7 38 1 17 7 39 1 18 8 9 1 19 8 10 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 12 1 27 11 14 1 28 11 27 1 29 12 13 1 30 12 28 1 31 12 29 1 32 13 15 1 33 13 19 1 34 13 30 1 35 14 15 2 36 14 32 1 37 15 33 1 38 16 18 ar 39 17 18 ar 40 19 34 1 41 19 35 1 42 20 36 1 @MOLECULE ABACAVIR 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.6203 1.2937 -0.0156 O.3 1 LIG1 -0.3944 2 N -3.4668 -8.1311 2.6606 N.pl3 1 LIG1 -0.3243 3 N -1.0587 -4.1962 1.6483 N.ar 1 LIG1 -0.3079 4 N -0.8370 -6.2819 2.5012 N.ar 1 LIG1 -0.2306 5 N -4.5002 -6.3181 1.7282 N.ar 1 LIG1 -0.1976 6 N -3.4797 -4.2235 1.1364 N.ar 1 LIG1 -0.1949 7 N -5.7109 -4.6064 0.8017 N.pl3 1 LIG1 -0.3274 8 C -2.3314 -8.7923 3.2823 C.3 1 LIG1 0.0221 9 C -2.0275 -8.5028 4.7346 C.3 1 LIG1 -0.0329 10 C -2.6077 -9.8380 4.3366 C.3 1 LIG1 -0.0329 11 C -0.6465 -2.8672 1.2184 C.3 1 LIG1 0.0560 12 C -1.3930 -1.7291 1.9606 C.3 1 LIG1 -0.0201 13 C -2.1570 -0.9099 0.8882 C.3 1 LIG1 0.0025 14 C -0.9419 -2.6042 -0.2342 C.2 1 LIG1 -0.0650 15 C -1.7411 -1.5544 -0.4104 C.2 1 LIG1 -0.0807 16 C -3.3539 -6.8701 2.1925 C.ar 1 LIG1 0.1518 17 C -2.3196 -4.7727 1.5990 C.ar 1 LIG1 0.1677 18 C -2.1655 -6.0817 2.1410 C.ar 1 LIG1 0.1476 19 C -1.8453 0.5956 0.9370 C.3 1 LIG1 0.0505 20 C -0.2443 -5.1610 2.1950 C.ar 1 LIG1 0.0988 21 C -4.4997 -5.0736 1.2452 C.ar 1 LIG1 0.2162 22 H -1.4797 -8.9895 2.6339 H 1 LIG1 0.0498 23 H -0.9803 -8.4738 5.0286 H 1 LIG1 0.0284 24 H -2.6785 -7.8064 5.2597 H 1 LIG1 0.0284 25 H -3.6445 -10.0327 4.6041 H 1 LIG1 0.0284 26 H -1.9475 -10.7023 4.3710 H 1 LIG1 0.0284 27 H 0.4292 -2.7682 1.3700 H 1 LIG1 0.0573 28 H -2.0808 -2.1100 2.7170 H 1 LIG1 0.0295 29 H -0.6716 -1.1033 2.4876 H 1 LIG1 0.0295 30 H -3.2297 -1.0675 1.0097 H 1 LIG1 0.0366 31 H -4.3361 -8.6444 2.6582 H 1 LIG1 0.1478 32 H -0.5343 -3.2162 -1.0252 H 1 LIG1 0.0589 33 H -2.0858 -1.1907 -1.3673 H 1 LIG1 0.0573 34 H -2.0704 0.9956 1.9261 H 1 LIG1 0.0563 35 H -0.7874 0.7801 0.7459 H 1 LIG1 0.0563 36 H 0.8123 -5.0085 2.3615 H 1 LIG1 0.1029 37 H -2.4136 2.2141 0.0433 H 1 LIG1 0.2094 38 H -6.5307 -5.1938 0.8433 H 1 LIG1 0.1452 39 H -5.7874 -3.6770 0.4153 H 1 LIG1 0.1452 @BOND 1 1 19 1 2 1 37 1 3 2 8 1 4 2 16 1 5 2 31 1 6 3 17 ar 7 3 20 ar 8 3 11 1 9 4 18 ar 10 4 20 ar 11 5 16 ar 12 5 21 ar 13 6 17 ar 14 6 21 ar 15 7 21 1 16 7 38 1 17 7 39 1 18 8 9 1 19 8 10 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 12 1 27 11 14 1 28 11 27 1 29 12 13 1 30 12 28 1 31 12 29 1 32 13 15 1 33 13 19 1 34 13 30 1 35 14 15 2 36 14 32 1 37 15 33 1 38 16 18 ar 39 17 18 ar 40 19 34 1 41 19 35 1 42 20 36 1 @MOLECULE ABACAVIR 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0229 1.1531 1.9974 O.3 1 LIG1 -0.3944 2 N -2.8699 -8.3044 2.7646 N.pl3 1 LIG1 -0.3243 3 N -2.2373 -3.9417 1.0742 N.ar 1 LIG1 -0.3079 4 N -1.2772 -5.5344 2.3666 N.ar 1 LIG1 -0.2306 5 N -4.4300 -7.3169 1.4166 N.ar 1 LIG1 -0.1976 6 N -4.3195 -5.1154 0.4547 N.ar 1 LIG1 -0.1949 7 N -6.1080 -6.4968 0.0884 N.pl3 1 LIG1 -0.3274 8 C -1.6596 -8.2835 3.5692 C.3 1 LIG1 0.0221 9 C -1.7111 -7.6560 4.9434 C.3 1 LIG1 -0.0329 10 C -1.6101 -9.1551 4.8016 C.3 1 LIG1 -0.0329 11 C -2.4052 -2.6622 0.4018 C.3 1 LIG1 0.0560 12 C -2.6883 -1.5051 1.3931 C.3 1 LIG1 -0.0201 13 C -1.6668 -0.3804 1.0846 C.3 1 LIG1 0.0025 14 C -1.1677 -2.2128 -0.3288 C.2 1 LIG1 -0.0650 15 C -0.7734 -0.9953 0.0366 C.2 1 LIG1 -0.0807 16 C -3.2358 -7.2203 2.0485 C.ar 1 LIG1 0.1518 17 C -3.1140 -5.0128 1.0844 C.ar 1 LIG1 0.1677 18 C -2.4984 -6.0079 1.8977 C.ar 1 LIG1 0.1476 19 C -0.8924 0.0901 2.3278 C.3 1 LIG1 0.0505 20 C -1.1805 -4.3338 1.8658 C.ar 1 LIG1 0.0988 21 C -4.8883 -6.2988 0.6844 C.ar 1 LIG1 0.2162 22 H -0.7236 -8.1867 3.0218 H 1 LIG1 0.0498 23 H -0.8266 -7.1191 5.2799 H 1 LIG1 0.0284 24 H -2.6615 -7.2439 5.2772 H 1 LIG1 0.0284 25 H -2.4930 -9.7416 5.0486 H 1 LIG1 0.0284 26 H -0.6579 -9.6196 5.0498 H 1 LIG1 0.0284 27 H -3.2127 -2.7446 -0.3266 H 1 LIG1 0.0573 28 H -3.7111 -1.1430 1.2840 H 1 LIG1 0.0295 29 H -2.5887 -1.8424 2.4262 H 1 LIG1 0.0295 30 H -2.1832 0.4665 0.6304 H 1 LIG1 0.0366 31 H -3.4306 -9.1419 2.8228 H 1 LIG1 0.1478 32 H -0.6816 -2.8283 -1.0715 H 1 LIG1 0.0589 33 H 0.0820 -0.4729 -0.3662 H 1 LIG1 0.0573 34 H -1.5851 0.4354 3.0958 H 1 LIG1 0.0563 35 H -0.3135 -0.7283 2.7579 H 1 LIG1 0.0563 36 H -0.3301 -3.6968 2.0626 H 1 LIG1 0.1029 37 H 0.4288 1.4284 2.7807 H 1 LIG1 0.2094 38 H -6.6017 -7.3682 0.2138 H 1 LIG1 0.1452 39 H -6.5197 -5.7730 -0.4821 H 1 LIG1 0.1452 @BOND 1 1 19 1 2 1 37 1 3 2 8 1 4 2 16 1 5 2 31 1 6 3 17 ar 7 3 20 ar 8 3 11 1 9 4 18 ar 10 4 20 ar 11 5 16 ar 12 5 21 ar 13 6 17 ar 14 6 21 ar 15 7 21 1 16 7 38 1 17 7 39 1 18 8 9 1 19 8 10 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 12 1 27 11 14 1 28 11 27 1 29 12 13 1 30 12 28 1 31 12 29 1 32 13 15 1 33 13 19 1 34 13 30 1 35 14 15 2 36 14 32 1 37 15 33 1 38 16 18 ar 39 17 18 ar 40 19 34 1 41 19 35 1 42 20 36 1 @MOLECULE SOLIFENACIN 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5083 1.7984 0.0008 C.2 1 LIG1 0.4039 2 O 0.6848 0.4608 -0.0291 O.3 1 LIG1 -0.4454 3 O 1.4404 2.6041 0.0349 O.2 1 LIG1 -0.2262 4 N -0.8561 2.1258 -0.0008 N.am 1 LIG1 -0.2560 5 C 1.9892 -0.1069 -0.0277 C.3 1 LIG1 0.1201 6 C -1.2907 3.5292 0.0991 C.3 1 LIG1 0.0798 7 C -1.9480 1.1406 -0.0501 C.3 1 LIG1 0.0227 8 C 1.9499 -1.5181 -0.6428 C.3 1 LIG1 -0.0002 9 C 2.5657 -0.1875 1.4161 C.3 1 LIG1 0.0364 10 C -2.4586 3.7263 1.0698 C.ar 1 LIG1 -0.0193 11 C -1.5369 4.1426 -1.2776 C.ar 1 LIG1 -0.0225 12 C -2.7521 1.1983 1.2542 C.3 1 LIG1 -0.0114 13 C 1.1954 -2.4532 0.3204 C.3 1 LIG1 -0.0339 14 C 3.4054 -2.0109 -0.7020 C.3 1 LIG1 -0.0339 15 N 3.0472 -1.5422 1.7278 N.3 1 LIG1 -0.2988 16 C -3.1509 2.6185 1.6205 C.ar 1 LIG1 -0.0406 17 C -2.8486 5.0351 1.4287 C.ar 1 LIG1 -0.0562 18 C -0.4871 4.8167 -1.9388 C.ar 1 LIG1 -0.0565 19 C -2.7942 4.0313 -1.9140 C.ar 1 LIG1 -0.0565 20 C 1.9037 -2.4669 1.7016 C.3 1 LIG1 -0.0006 21 C 4.0321 -1.9616 0.7183 C.3 1 LIG1 -0.0006 22 C -4.2182 2.8308 2.5175 C.ar 1 LIG1 -0.0582 23 C -3.9165 5.2416 2.3225 C.ar 1 LIG1 -0.0614 24 C -0.6919 5.3784 -3.2138 C.ar 1 LIG1 -0.0614 25 C -2.9991 4.5936 -3.1888 C.ar 1 LIG1 -0.0614 26 C -4.6012 4.1394 2.8673 C.ar 1 LIG1 -0.0615 27 C -1.9483 5.2680 -3.8391 C.ar 1 LIG1 -0.0617 28 H 2.6466 0.5074 -0.6456 H 1 LIG1 0.0750 29 H -0.4872 4.1099 0.5563 H 1 LIG1 0.0602 30 H -2.5979 1.3939 -0.8876 H 1 LIG1 0.0469 31 H -1.6323 0.1153 -0.2406 H 1 LIG1 0.0469 32 H 1.4950 -1.5104 -1.6338 H 1 LIG1 0.0338 33 H 3.3845 0.5242 1.5272 H 1 LIG1 0.0463 34 H 1.8115 0.0955 2.1518 H 1 LIG1 0.0463 35 H -3.6445 0.5774 1.1670 H 1 LIG1 0.0328 36 H -2.1596 0.7880 2.0728 H 1 LIG1 0.0328 37 H 0.1603 -2.1289 0.4333 H 1 LIG1 0.0281 38 H 1.1551 -3.4638 -0.0873 H 1 LIG1 0.0281 39 H 3.4428 -3.0285 -1.0929 H 1 LIG1 0.0281 40 H 3.9883 -1.3966 -1.3893 H 1 LIG1 0.0281 41 H -2.3277 5.8865 1.0155 H 1 LIG1 0.0621 42 H 0.4823 4.9032 -1.4698 H 1 LIG1 0.0621 43 H -3.6091 3.5158 -1.4273 H 1 LIG1 0.0621 44 H 1.1986 -2.1934 2.4876 H 1 LIG1 0.0427 45 H 2.2518 -3.4736 1.9364 H 1 LIG1 0.0427 46 H 4.4301 -2.9409 0.9869 H 1 LIG1 0.0427 47 H 4.8757 -1.2704 0.7341 H 1 LIG1 0.0427 48 H -4.7469 1.9890 2.9401 H 1 LIG1 0.0620 49 H -4.2095 6.2460 2.5907 H 1 LIG1 0.0618 50 H 0.1161 5.8931 -3.7127 H 1 LIG1 0.0618 51 H -3.9631 4.5066 -3.6680 H 1 LIG1 0.0618 52 H -5.4198 4.2975 3.5539 H 1 LIG1 0.0618 53 H -2.1054 5.6986 -4.8170 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 28 1 10 6 10 1 11 6 11 1 12 6 29 1 13 7 12 1 14 7 30 1 15 7 31 1 16 8 13 1 17 8 14 1 18 8 32 1 19 9 33 1 20 9 34 1 21 9 15 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 19 ar 26 12 16 1 27 12 35 1 28 12 36 1 29 13 20 1 30 13 37 1 31 13 38 1 32 14 21 1 33 14 39 1 34 14 40 1 35 15 20 1 36 15 21 1 37 16 22 ar 38 17 23 ar 39 17 41 1 40 18 24 ar 41 18 42 1 42 19 25 ar 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 26 ar 49 22 48 1 50 23 26 ar 51 23 49 1 52 24 27 ar 53 24 50 1 54 25 27 ar 55 25 51 1 56 26 52 1 57 27 53 1 @MOLECULE SOLIFENACIN 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4669 1.7550 0.4798 C.2 1 LIG1 0.4039 2 O 0.5417 0.4082 0.4365 O.3 1 LIG1 -0.4454 3 O 1.4493 2.4833 0.6338 O.2 1 LIG1 -0.2262 4 N -0.8580 2.1910 0.3270 N.am 1 LIG1 -0.2560 5 C 1.7893 -0.2612 0.5754 C.3 1 LIG1 0.1201 6 C -1.1876 3.6246 0.3956 C.3 1 LIG1 0.0798 7 C -2.0104 1.2977 0.1276 C.3 1 LIG1 0.0227 8 C 1.5631 -1.6984 1.0800 C.3 1 LIG1 -0.0002 9 C 2.5592 -0.3023 -0.7769 C.3 1 LIG1 0.0364 10 C -2.4498 3.9114 1.2138 C.ar 1 LIG1 -0.0193 11 C -1.2065 4.2653 -0.9906 C.ar 1 LIG1 -0.0225 12 C -2.9663 1.4151 1.3209 C.3 1 LIG1 -0.0114 13 C 2.9570 -2.3074 1.3065 C.3 1 LIG1 -0.0339 14 C 0.8915 -2.5130 -0.0411 C.3 1 LIG1 -0.0339 15 N 2.9853 -1.6701 -1.1113 N.3 1 LIG1 -0.2988 16 C -3.2933 2.8611 1.6553 C.ar 1 LIG1 -0.0406 17 C -2.7759 5.2458 1.5406 C.ar 1 LIG1 -0.0562 18 C -2.3759 4.2566 -1.7845 C.ar 1 LIG1 -0.0565 19 C -0.0318 4.8602 -1.5004 C.ar 1 LIG1 -0.0565 20 C 3.7834 -2.2239 -0.0060 C.3 1 LIG1 -0.0006 21 C 1.7884 -2.5022 -1.3079 C.3 1 LIG1 -0.0006 22 C -4.4457 3.1554 2.4131 C.ar 1 LIG1 -0.0582 23 C -3.9289 5.5344 2.2950 C.ar 1 LIG1 -0.0614 24 C -2.3712 4.8419 -3.0654 C.ar 1 LIG1 -0.0614 25 C -0.0269 5.4449 -2.7815 C.ar 1 LIG1 -0.0614 26 C -4.7638 4.4891 2.7317 C.ar 1 LIG1 -0.0615 27 C -1.1969 5.4369 -3.5643 C.ar 1 LIG1 -0.0617 28 H 2.3937 0.2608 1.3193 H 1 LIG1 0.0750 29 H -0.4044 4.1336 0.9608 H 1 LIG1 0.0602 30 H -2.5266 1.6056 -0.7815 H 1 LIG1 0.0469 31 H -1.7566 0.2507 -0.0350 H 1 LIG1 0.0469 32 H 0.9722 -1.7129 1.9963 H 1 LIG1 0.0338 33 H 1.9392 0.0812 -1.5886 H 1 LIG1 0.0463 34 H 3.4327 0.3485 -0.7246 H 1 LIG1 0.0463 35 H -3.8873 0.8693 1.1127 H 1 LIG1 0.0328 36 H -2.5174 0.9543 2.2016 H 1 LIG1 0.0328 37 H 3.4764 -1.7828 2.1093 H 1 LIG1 0.0281 38 H 2.8665 -3.3460 1.6268 H 1 LIG1 0.0281 39 H 0.7220 -3.5393 0.2863 H 1 LIG1 0.0281 40 H -0.0913 -2.1016 -0.2742 H 1 LIG1 0.0281 41 H -2.1399 6.0539 1.2098 H 1 LIG1 0.0621 42 H -3.2837 3.8028 -1.4148 H 1 LIG1 0.0621 43 H 0.8728 4.8678 -0.9098 H 1 LIG1 0.0621 44 H 4.6662 -1.6009 0.1436 H 1 LIG1 0.0427 45 H 4.1474 -3.2138 -0.2838 H 1 LIG1 0.0427 46 H 2.0959 -3.5178 -1.5604 H 1 LIG1 0.0427 47 H 1.2246 -2.1291 -2.1638 H 1 LIG1 0.0427 48 H -5.0899 2.3574 2.7524 H 1 LIG1 0.0620 49 H -4.1720 6.5579 2.5394 H 1 LIG1 0.0618 50 H -3.2692 4.8335 -3.6655 H 1 LIG1 0.0618 51 H 0.8755 5.8986 -3.1641 H 1 LIG1 0.0618 52 H -5.6478 4.7100 3.3115 H 1 LIG1 0.0618 53 H -1.1933 5.8851 -4.5469 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 28 1 10 6 10 1 11 6 11 1 12 6 29 1 13 7 12 1 14 7 30 1 15 7 31 1 16 8 13 1 17 8 14 1 18 8 32 1 19 9 33 1 20 9 34 1 21 9 15 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 19 ar 26 12 16 1 27 12 35 1 28 12 36 1 29 13 20 1 30 13 37 1 31 13 38 1 32 14 21 1 33 14 39 1 34 14 40 1 35 15 20 1 36 15 21 1 37 16 22 ar 38 17 23 ar 39 17 41 1 40 18 24 ar 41 18 42 1 42 19 25 ar 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 26 ar 49 22 48 1 50 23 26 ar 51 23 49 1 52 24 27 ar 53 24 50 1 54 25 27 ar 55 25 51 1 56 26 52 1 57 27 53 1 @MOLECULE SOLIFENACIN 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6333 0.8191 -0.1893 C.2 1 LIG1 0.4039 2 O 0.4281 0.2834 0.4492 O.3 1 LIG1 -0.4454 3 O -1.2363 0.2464 -1.0990 O.2 1 LIG1 -0.2262 4 N -0.9396 2.0897 0.3214 N.am 1 LIG1 -0.2560 5 C 0.9177 -1.0065 0.1019 C.3 1 LIG1 0.1201 6 C -2.0972 2.8432 -0.1893 C.3 1 LIG1 0.0798 7 C -0.1905 2.7565 1.3983 C.3 1 LIG1 0.0227 8 C 1.6803 -1.6188 1.2913 C.3 1 LIG1 -0.0002 9 C 1.8591 -0.9362 -1.1359 C.3 1 LIG1 0.0364 10 C -2.9096 3.5185 0.9192 C.ar 1 LIG1 -0.0193 11 C -1.6973 3.7968 -1.3131 C.ar 1 LIG1 -0.0225 12 C -1.0982 2.9405 2.6205 C.3 1 LIG1 -0.0114 13 C 2.9871 -0.8302 1.4959 C.3 1 LIG1 -0.0339 14 C 2.0752 -3.0444 0.8711 C.3 1 LIG1 -0.0339 15 N 3.1425 -1.6058 -0.8735 N.3 1 LIG1 -0.2988 16 C -2.4357 3.5624 2.2545 C.ar 1 LIG1 -0.0406 17 C -4.1570 4.1022 0.6072 C.ar 1 LIG1 -0.0562 18 C -1.7625 3.3608 -2.6545 C.ar 1 LIG1 -0.0565 19 C -1.2426 5.1059 -1.0344 C.ar 1 LIG1 -0.0565 20 C 3.8407 -0.8829 0.2006 C.3 1 LIG1 -0.0006 21 C 2.8988 -2.9921 -0.4448 C.3 1 LIG1 -0.0006 22 C -3.2092 4.1855 3.2556 C.ar 1 LIG1 -0.0582 23 C -4.9240 4.7253 1.6097 C.ar 1 LIG1 -0.0614 24 C -1.3862 4.2222 -3.7032 C.ar 1 LIG1 -0.0614 25 C -0.8670 5.9674 -2.0832 C.ar 1 LIG1 -0.0614 26 C -4.4503 4.7668 2.9342 C.ar 1 LIG1 -0.0615 27 C -0.9391 5.5262 -3.4181 C.ar 1 LIG1 -0.0617 28 H 0.0732 -1.6601 -0.1234 H 1 LIG1 0.0750 29 H -2.8075 2.1359 -0.6219 H 1 LIG1 0.0602 30 H 0.7279 2.2528 1.6984 H 1 LIG1 0.0469 31 H 0.1308 3.7327 1.0356 H 1 LIG1 0.0469 32 H 1.0710 -1.6281 2.1957 H 1 LIG1 0.0338 33 H 1.3749 -1.4014 -1.9951 H 1 LIG1 0.0463 34 H 2.0540 0.0997 -1.4174 H 1 LIG1 0.0463 35 H -1.2880 1.9744 3.0895 H 1 LIG1 0.0328 36 H -0.5965 3.5605 3.3643 H 1 LIG1 0.0328 37 H 2.7695 0.2054 1.7595 H 1 LIG1 0.0281 38 H 3.5524 -1.2446 2.3314 H 1 LIG1 0.0281 39 H 2.6587 -3.5213 1.6596 H 1 LIG1 0.0281 40 H 1.1864 -3.6608 0.7316 H 1 LIG1 0.0281 41 H -4.5280 4.0740 -0.4070 H 1 LIG1 0.0621 42 H -2.0999 2.3605 -2.8841 H 1 LIG1 0.0621 43 H -1.1813 5.4573 -0.0149 H 1 LIG1 0.0621 44 H 4.0749 0.1278 -0.1360 H 1 LIG1 0.0427 45 H 4.7959 -1.3710 0.3985 H 1 LIG1 0.0427 46 H 3.8536 -3.5018 -0.3102 H 1 LIG1 0.0427 47 H 2.3739 -3.5242 -1.2392 H 1 LIG1 0.0427 48 H -2.8518 4.2195 4.2744 H 1 LIG1 0.0620 49 H -5.8763 5.1707 1.3624 H 1 LIG1 0.0618 50 H -1.4395 3.8814 -4.7267 H 1 LIG1 0.0618 51 H -0.5226 6.9671 -1.8628 H 1 LIG1 0.0618 52 H -5.0390 5.2438 3.7039 H 1 LIG1 0.0618 53 H -0.6504 6.1868 -4.2223 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 28 1 10 6 10 1 11 6 11 1 12 6 29 1 13 7 12 1 14 7 30 1 15 7 31 1 16 8 13 1 17 8 14 1 18 8 32 1 19 9 33 1 20 9 34 1 21 9 15 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 19 ar 26 12 16 1 27 12 35 1 28 12 36 1 29 13 20 1 30 13 37 1 31 13 38 1 32 14 21 1 33 14 39 1 34 14 40 1 35 15 20 1 36 15 21 1 37 16 22 ar 38 17 23 ar 39 17 41 1 40 18 24 ar 41 18 42 1 42 19 25 ar 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 26 ar 49 22 48 1 50 23 26 ar 51 23 49 1 52 24 27 ar 53 24 50 1 54 25 27 ar 55 25 51 1 56 26 52 1 57 27 53 1 @MOLECULE SOLIFENACIN 53 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3213 1.0507 -0.5054 C.2 1 LIG1 0.4039 2 O 0.7899 0.6074 0.1190 O.3 1 LIG1 -0.4454 3 O -0.8386 0.4697 -1.4615 O.2 1 LIG1 -0.2262 4 N -0.7936 2.2320 0.0865 N.am 1 LIG1 -0.2560 5 C 1.4444 -0.5822 -0.3055 C.3 1 LIG1 0.1201 6 C -2.0382 2.8618 -0.3853 C.3 1 LIG1 0.0798 7 C -0.1492 2.9079 1.2236 C.3 1 LIG1 0.0227 8 C 2.9220 -0.5530 0.1268 C.3 1 LIG1 -0.0002 9 C 0.7559 -1.8454 0.2891 C.3 1 LIG1 0.0364 10 C -2.9432 3.3291 0.7581 C.ar 1 LIG1 -0.0193 11 C -1.7623 3.9482 -1.4225 C.ar 1 LIG1 -0.0225 12 C -1.0810 2.8684 2.4408 C.3 1 LIG1 -0.0114 13 C 3.5758 -1.8143 -0.4619 C.3 1 LIG1 -0.0339 14 C 2.9882 -0.6838 1.6598 C.3 1 LIG1 -0.0339 15 N 1.7288 -2.7235 0.9574 N.3 1 LIG1 -0.2988 16 C -2.4889 3.3296 2.1011 C.ar 1 LIG1 -0.0406 17 C -4.2566 3.7608 0.4709 C.ar 1 LIG1 -0.0562 18 C -1.7505 3.6157 -2.7947 C.ar 1 LIG1 -0.0565 19 C -1.4980 5.2812 -1.0334 C.ar 1 LIG1 -0.0565 20 C 2.8052 -3.0748 0.0178 C.3 1 LIG1 -0.0006 21 C 2.3035 -2.0039 2.1044 C.3 1 LIG1 -0.0006 22 C -3.3474 3.7590 3.1342 C.ar 1 LIG1 -0.0582 23 C -5.1086 4.1911 1.5056 C.ar 1 LIG1 -0.0614 24 C -1.4862 4.6016 -3.7651 C.ar 1 LIG1 -0.0614 25 C -1.2344 6.2672 -2.0037 C.ar 1 LIG1 -0.0614 26 C -4.6543 4.1899 2.8375 C.ar 1 LIG1 -0.0615 27 C -1.2290 5.9281 -3.3700 C.ar 1 LIG1 -0.0617 28 H 1.4174 -0.6350 -1.3953 H 1 LIG1 0.0750 29 H -2.6429 2.1034 -0.8864 H 1 LIG1 0.0602 30 H 0.8284 2.5127 1.4981 H 1 LIG1 0.0469 31 H 0.0364 3.9446 0.9433 H 1 LIG1 0.0469 32 H 3.4234 0.3507 -0.2212 H 1 LIG1 0.0338 33 H -0.0162 -1.5653 1.0071 H 1 LIG1 0.0463 34 H 0.2511 -2.3986 -0.5036 H 1 LIG1 0.0463 35 H -1.1393 1.8511 2.8295 H 1 LIG1 0.0328 36 H -0.6739 3.4898 3.2392 H 1 LIG1 0.0328 37 H 3.5777 -1.7696 -1.5516 H 1 LIG1 0.0281 38 H 4.6207 -1.8749 -0.1555 H 1 LIG1 0.0281 39 H 4.0255 -0.6707 1.9963 H 1 LIG1 0.0281 40 H 2.5029 0.1689 2.1361 H 1 LIG1 0.0281 41 H -4.6132 3.7641 -0.5488 H 1 LIG1 0.0621 42 H -1.9421 2.5998 -3.1084 H 1 LIG1 0.0621 43 H -1.4979 5.5554 0.0113 H 1 LIG1 0.0621 44 H 2.3762 -3.6016 -0.8355 H 1 LIG1 0.0427 45 H 3.4911 -3.7732 0.4988 H 1 LIG1 0.0427 46 H 3.0231 -2.6503 2.6085 H 1 LIG1 0.0427 47 H 1.5173 -1.7929 2.8303 H 1 LIG1 0.0427 48 H -3.0050 3.7592 4.1587 H 1 LIG1 0.0620 49 H -6.1113 4.5211 1.2772 H 1 LIG1 0.0618 50 H -1.4797 4.3393 -4.8128 H 1 LIG1 0.0618 51 H -1.0356 7.2842 -1.6991 H 1 LIG1 0.0618 52 H -5.3081 4.5188 3.6317 H 1 LIG1 0.0618 53 H -1.0262 6.6842 -4.1141 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 2 3 1 4 am 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 28 1 10 6 10 1 11 6 11 1 12 6 29 1 13 7 12 1 14 7 30 1 15 7 31 1 16 8 13 1 17 8 14 1 18 8 32 1 19 9 33 1 20 9 34 1 21 9 15 1 22 10 16 ar 23 10 17 ar 24 11 18 ar 25 11 19 ar 26 12 16 1 27 12 35 1 28 12 36 1 29 13 20 1 30 13 37 1 31 13 38 1 32 14 21 1 33 14 39 1 34 14 40 1 35 15 20 1 36 15 21 1 37 16 22 ar 38 17 23 ar 39 17 41 1 40 18 24 ar 41 18 42 1 42 19 25 ar 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 26 ar 49 22 48 1 50 23 26 ar 51 23 49 1 52 24 27 ar 53 24 50 1 54 25 27 ar 55 25 51 1 56 26 52 1 57 27 53 1 @MOLECULE LISDEXAMFETAMINE 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0433 2.2890 -1.4140 C.ar 1 LIG1 -0.0585 2 C 0.1010 2.1485 -2.4515 C.ar 1 LIG1 -0.0615 3 C -1.0223 1.3175 -2.2756 C.ar 1 LIG1 -0.0617 4 C -1.2033 0.6268 -1.0618 C.ar 1 LIG1 -0.0615 5 C -0.2615 0.7672 -0.0238 C.ar 1 LIG1 -0.0585 6 C 0.8645 1.5998 -0.1956 C.ar 1 LIG1 -0.0456 7 C 1.8769 1.7510 0.9265 C.3 1 LIG1 -0.0094 8 C 1.4058 2.7011 2.0509 C.3 1 LIG1 0.0243 9 N 2.3259 2.6859 3.1893 N.am 1 LIG1 -0.3111 10 C 3.6082 3.0914 3.2171 C.2 1 LIG1 0.2301 11 C 4.3549 2.9451 4.5516 C.3 1 LIG1 0.0823 12 C 4.9737 1.5373 4.6743 C.3 1 LIG1 -0.0292 13 C 6.0576 1.4413 5.7615 C.3 1 LIG1 -0.0501 14 C 6.6787 0.0402 5.8517 C.3 1 LIG1 -0.0406 15 C 7.7591 -0.0479 6.9379 C.3 1 LIG1 -0.0069 16 C 1.1225 4.1384 1.5721 C.3 1 LIG1 -0.0463 17 O 4.1981 3.5475 2.2384 O.2 1 LIG1 -0.2741 18 N 3.4895 3.2358 5.6981 N.3 1 LIG1 -0.3199 19 N 8.3134 -1.3866 6.9781 N.3 1 LIG1 -0.3300 20 H 1.9011 2.9303 -1.5552 H 1 LIG1 0.0620 21 H 0.2400 2.6786 -3.3822 H 1 LIG1 0.0618 22 H -1.7447 1.2100 -3.0714 H 1 LIG1 0.0618 23 H -2.0646 -0.0107 -0.9266 H 1 LIG1 0.0618 24 H -0.4062 0.2354 0.9053 H 1 LIG1 0.0620 25 H 2.0778 0.7614 1.3394 H 1 LIG1 0.0331 26 H 2.8204 2.0966 0.5029 H 1 LIG1 0.0331 27 H 0.4684 2.3046 2.4427 H 1 LIG1 0.0499 28 H 1.9540 2.3383 4.0620 H 1 LIG1 0.1490 29 H 5.1606 3.6808 4.5468 H 1 LIG1 0.0554 30 H 4.1903 0.8024 4.8669 H 1 LIG1 0.0285 31 H 5.4237 1.2524 3.7214 H 1 LIG1 0.0285 32 H 6.8419 2.1712 5.5575 H 1 LIG1 0.0266 33 H 5.6319 1.7078 6.7294 H 1 LIG1 0.0266 34 H 5.8934 -0.6892 6.0554 H 1 LIG1 0.0277 35 H 7.1098 -0.2261 4.8854 H 1 LIG1 0.0277 36 H 8.5613 0.6625 6.7359 H 1 LIG1 0.0422 37 H 7.3430 0.1972 7.9156 H 1 LIG1 0.0422 38 H 1.9958 4.5863 1.0976 H 1 LIG1 0.0248 39 H 0.3091 4.1601 0.8467 H 1 LIG1 0.0248 40 H 0.8295 4.7788 2.4045 H 1 LIG1 0.0248 41 H 3.9778 3.1049 6.5724 H 1 LIG1 0.1189 42 H 3.1783 4.1970 5.6897 H 1 LIG1 0.1189 43 H 9.0241 -1.4393 7.6941 H 1 LIG1 0.1182 44 H 7.5941 -2.0454 7.2410 H 1 LIG1 0.1182 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 8 27 1 19 9 10 am 20 9 28 1 21 10 11 1 22 10 17 2 23 11 12 1 24 11 18 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 32 1 31 13 33 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 19 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 @MOLECULE LISDEXAMFETAMINE 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.3413 2.2985 -1.3708 C.ar 1 LIG1 -0.0585 2 C 0.5239 2.2736 -2.5176 C.ar 1 LIG1 -0.0615 3 C -0.7585 1.6948 -2.4565 C.ar 1 LIG1 -0.0617 4 C -1.2232 1.1404 -1.2481 C.ar 1 LIG1 -0.0615 5 C -0.4063 1.1647 -0.1009 C.ar 1 LIG1 -0.0585 6 C 0.8786 1.7456 -0.1581 C.ar 1 LIG1 -0.0456 7 C 1.7629 1.7769 1.0763 C.3 1 LIG1 -0.0094 8 C 1.8350 3.1677 1.7430 C.3 1 LIG1 0.0243 9 N 2.7612 3.1367 2.8707 N.am 1 LIG1 -0.3111 10 C 4.0973 3.2485 2.7908 C.2 1 LIG1 0.2301 11 C 4.8857 3.1739 4.1070 C.3 1 LIG1 0.0823 12 C 5.1955 1.7068 4.4700 C.3 1 LIG1 -0.0292 13 C 6.3055 1.5620 5.5249 C.3 1 LIG1 -0.0501 14 C 6.6169 0.0952 5.8545 C.3 1 LIG1 -0.0406 15 C 7.7250 -0.0414 6.9071 C.3 1 LIG1 -0.0069 16 C 0.4669 3.6672 2.2343 C.3 1 LIG1 -0.0463 17 O 4.6983 3.3858 1.7257 O.2 1 LIG1 -0.2741 18 N 4.1833 3.8450 5.2042 N.3 1 LIG1 -0.3199 19 N 7.9812 -1.4422 7.1781 N.3 1 LIG1 -0.3300 20 H 2.3239 2.7444 -1.4230 H 1 LIG1 0.0620 21 H 0.8809 2.6987 -3.4441 H 1 LIG1 0.0618 22 H -1.3852 1.6760 -3.3359 H 1 LIG1 0.0618 23 H -2.2068 0.6966 -1.2009 H 1 LIG1 0.0618 24 H -0.7708 0.7395 0.8228 H 1 LIG1 0.0620 25 H 1.4079 1.0368 1.7949 H 1 LIG1 0.0331 26 H 2.7612 1.4521 0.7797 H 1 LIG1 0.0331 27 H 2.2062 3.8888 1.0123 H 1 LIG1 0.0499 28 H 2.3643 3.0343 3.7940 H 1 LIG1 0.1490 29 H 5.8279 3.6991 3.9429 H 1 LIG1 0.0554 30 H 4.2879 1.2102 4.8172 H 1 LIG1 0.0285 31 H 5.5077 1.1675 3.5737 H 1 LIG1 0.0285 32 H 7.2122 2.0518 5.1674 H 1 LIG1 0.0266 33 H 6.0141 2.0808 6.4386 H 1 LIG1 0.0266 34 H 5.7094 -0.3938 6.2116 H 1 LIG1 0.0277 35 H 6.9138 -0.4243 4.9422 H 1 LIG1 0.0277 36 H 8.6451 0.4260 6.5548 H 1 LIG1 0.0422 37 H 7.4390 0.4564 7.8342 H 1 LIG1 0.0422 38 H 0.0242 2.9737 2.9501 H 1 LIG1 0.0248 39 H 0.5564 4.6382 2.7224 H 1 LIG1 0.0248 40 H -0.2345 3.7854 1.4082 H 1 LIG1 0.0248 41 H 4.6913 3.7634 6.0733 H 1 LIG1 0.1189 42 H 4.0842 4.8347 5.0269 H 1 LIG1 0.1189 43 H 8.7115 -1.5268 7.8709 H 1 LIG1 0.1182 44 H 7.1573 -1.8679 7.5785 H 1 LIG1 0.1182 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 8 27 1 19 9 10 am 20 9 28 1 21 10 11 1 22 10 17 2 23 11 12 1 24 11 18 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 32 1 31 13 33 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 19 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 @MOLECULE LISDEXAMFETAMINE 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.9193 2.0273 0.0582 C.ar 1 LIG1 -0.0585 2 C -1.7713 1.7864 -1.0372 C.ar 1 LIG1 -0.0615 3 C -1.3904 2.1956 -2.3298 C.ar 1 LIG1 -0.0617 4 C -0.1569 2.8460 -2.5269 C.ar 1 LIG1 -0.0615 5 C 0.6957 3.0869 -1.4319 C.ar 1 LIG1 -0.0585 6 C 0.3183 2.6773 -0.1356 C.ar 1 LIG1 -0.0456 7 C 1.2409 2.9364 1.0428 C.3 1 LIG1 -0.0094 8 C 2.4218 1.9425 1.1243 C.3 1 LIG1 0.0243 9 N 3.3791 2.3264 2.1632 N.am 1 LIG1 -0.3111 10 C 3.1742 2.3825 3.4915 C.2 1 LIG1 0.2301 11 C 4.3686 2.8017 4.3616 C.3 1 LIG1 0.0823 12 C 5.2434 1.5787 4.7066 C.3 1 LIG1 -0.0292 13 C 6.2016 1.8282 5.8836 C.3 1 LIG1 -0.0501 14 C 7.0464 0.5932 6.2272 C.3 1 LIG1 -0.0406 15 C 7.9999 0.8496 7.4019 C.3 1 LIG1 -0.0069 16 C 1.9871 0.4715 1.2734 C.3 1 LIG1 -0.0463 17 O 2.1018 2.1035 4.0263 O.2 1 LIG1 -0.2741 18 N 5.1682 3.8514 3.7240 N.3 1 LIG1 -0.3199 19 N 8.7744 -0.3434 7.6810 N.3 1 LIG1 -0.3300 20 H -1.2171 1.7082 1.0464 H 1 LIG1 0.0620 21 H -2.7171 1.2872 -0.8857 H 1 LIG1 0.0618 22 H -2.0440 2.0107 -3.1696 H 1 LIG1 0.0618 23 H 0.1355 3.1601 -3.5180 H 1 LIG1 0.0618 24 H 1.6409 3.5856 -1.5895 H 1 LIG1 0.0620 25 H 1.6212 3.9555 0.9597 H 1 LIG1 0.0331 26 H 0.6529 2.9092 1.9607 H 1 LIG1 0.0331 27 H 2.9779 2.0180 0.1892 H 1 LIG1 0.0499 28 H 4.3026 2.5880 1.8476 H 1 LIG1 0.1490 29 H 3.9597 3.2098 5.2873 H 1 LIG1 0.0554 30 H 4.6028 0.7333 4.9646 H 1 LIG1 0.0285 31 H 5.8103 1.2673 3.8276 H 1 LIG1 0.0285 32 H 6.8644 2.6614 5.6477 H 1 LIG1 0.0266 33 H 5.6281 2.1288 6.7613 H 1 LIG1 0.0266 34 H 6.3850 -0.2406 6.4672 H 1 LIG1 0.0277 35 H 7.6207 0.2941 5.3490 H 1 LIG1 0.0277 36 H 8.6812 1.6684 7.1681 H 1 LIG1 0.0422 37 H 7.4426 1.1322 8.2955 H 1 LIG1 0.0422 38 H 2.8521 -0.1861 1.3639 H 1 LIG1 0.0248 39 H 1.3607 0.3219 2.1529 H 1 LIG1 0.0248 40 H 1.4177 0.1378 0.4057 H 1 LIG1 0.0248 41 H 5.9730 4.0946 4.2836 H 1 LIG1 0.1189 42 H 4.6356 4.7024 3.6108 H 1 LIG1 0.1189 43 H 9.4002 -0.1696 8.4549 H 1 LIG1 0.1182 44 H 8.1585 -1.0885 7.9740 H 1 LIG1 0.1182 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 8 27 1 19 9 10 am 20 9 28 1 21 10 11 1 22 10 17 2 23 11 12 1 24 11 18 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 32 1 31 13 33 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 19 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 @MOLECULE LISDEXAMFETAMINE 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4663 3.4052 -0.2958 C.ar 1 LIG1 -0.0585 2 C -1.6075 3.2343 -1.1034 C.ar 1 LIG1 -0.0615 3 C -1.6497 2.1951 -2.0530 C.ar 1 LIG1 -0.0617 4 C -0.5499 1.3270 -2.1950 C.ar 1 LIG1 -0.0615 5 C 0.5918 1.4975 -1.3878 C.ar 1 LIG1 -0.0585 6 C 0.6370 2.5367 -0.4339 C.ar 1 LIG1 -0.0456 7 C 1.8653 2.7229 0.4404 C.3 1 LIG1 -0.0094 8 C 1.6689 2.2307 1.8878 C.3 1 LIG1 0.0243 9 N 2.8688 2.5352 2.6614 N.am 1 LIG1 -0.3111 10 C 2.9119 2.7822 3.9810 C.2 1 LIG1 0.2301 11 C 4.2916 3.0644 4.5940 C.3 1 LIG1 0.0823 12 C 4.9951 1.7453 4.9751 C.3 1 LIG1 -0.0292 13 C 6.1711 1.9412 5.9469 C.3 1 LIG1 -0.0501 14 C 6.8431 0.6160 6.3330 C.3 1 LIG1 -0.0406 15 C 8.0155 0.8193 7.3020 C.3 1 LIG1 -0.0069 16 C 1.3590 0.7253 1.9727 C.3 1 LIG1 -0.0463 17 O 1.9141 2.7727 4.7012 O.2 1 LIG1 -0.2741 18 N 5.1334 3.8646 3.7003 N.3 1 LIG1 -0.3199 19 N 8.6152 -0.4591 7.6295 N.3 1 LIG1 -0.3300 20 H -0.4403 4.2037 0.4314 H 1 LIG1 0.0620 21 H -2.4507 3.9004 -0.9942 H 1 LIG1 0.0618 22 H -2.5250 2.0640 -2.6720 H 1 LIG1 0.0618 23 H -0.5820 0.5298 -2.9229 H 1 LIG1 0.0618 24 H 1.4302 0.8259 -1.5011 H 1 LIG1 0.0620 25 H 2.7137 2.2114 -0.0166 H 1 LIG1 0.0331 26 H 2.1194 3.7840 0.4429 H 1 LIG1 0.0331 27 H 0.8290 2.7798 2.3177 H 1 LIG1 0.0499 28 H 3.7455 2.5734 2.1610 H 1 LIG1 0.1490 29 H 4.1231 3.6448 5.5025 H 1 LIG1 0.0554 30 H 4.2763 1.0712 5.4447 H 1 LIG1 0.0285 31 H 5.3404 1.2345 4.0746 H 1 LIG1 0.0285 32 H 6.9132 2.6017 5.4974 H 1 LIG1 0.0266 33 H 5.8173 2.4427 6.8486 H 1 LIG1 0.0266 34 H 6.1030 -0.0449 6.7865 H 1 LIG1 0.0277 35 H 7.1977 0.1158 5.4304 H 1 LIG1 0.0277 36 H 8.7734 1.4624 6.8537 H 1 LIG1 0.0422 37 H 7.6773 1.3020 8.2195 H 1 LIG1 0.0422 38 H 2.1585 0.1303 1.5302 H 1 LIG1 0.0248 39 H 1.2402 0.4047 3.0082 H 1 LIG1 0.0248 40 H 0.4332 0.4789 1.4527 H 1 LIG1 0.0248 41 H 6.0518 4.0144 4.0930 H 1 LIG1 0.1189 42 H 4.7390 4.7820 3.5467 H 1 LIG1 0.1189 43 H 9.3860 -0.3199 8.2675 H 1 LIG1 0.1182 44 H 7.9433 -1.0360 8.1154 H 1 LIG1 0.1182 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 1 14 7 25 1 15 7 26 1 16 8 9 1 17 8 16 1 18 8 27 1 19 9 10 am 20 9 28 1 21 10 11 1 22 10 17 2 23 11 12 1 24 11 18 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 32 1 31 13 33 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 19 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.4476 1.1231 -0.3045 C.3 1 LIG1 -0.0123 2 C 2.1736 -0.0009 0.4631 C.3 1 LIG1 0.0089 3 C 2.0266 2.5059 -0.0574 C.ar 1 LIG1 -0.0422 4 N 1.4720 -1.2679 0.2305 N.3 1 LIG1 -0.3104 5 C 3.6658 -0.0962 0.0831 C.3 1 LIG1 -0.0494 6 C 2.7917 3.1446 -1.0635 C.ar 1 LIG1 -0.0129 7 C 1.7964 3.1553 1.1837 C.ar 1 LIG1 -0.0548 8 C 1.9222 -2.3969 1.0486 C.3 1 LIG1 0.0264 9 C 3.3078 4.4213 -0.7870 C.ar 1 LIG1 0.1665 10 C 2.3267 4.4408 1.4368 C.ar 1 LIG1 -0.0159 11 C 1.0819 -3.6595 0.7861 C.3 1 LIG1 0.0927 12 C 3.0832 5.0479 0.4214 C.ar 1 LIG1 0.1662 13 O 4.0631 5.2224 -1.5807 O.3 1 LIG1 -0.4526 14 O -0.2259 -3.4500 1.2830 O.3 1 LIG1 -0.3859 15 C 1.7272 -4.8814 1.4229 C.ar 1 LIG1 -0.0143 16 O 3.6903 6.2618 0.4239 O.3 1 LIG1 -0.4526 17 C 4.3104 6.3834 -0.8303 C.3 1 LIG1 0.2332 18 C 1.6776 -5.0746 2.8214 C.ar 1 LIG1 -0.0109 19 C 2.3947 -5.8279 0.6162 C.ar 1 LIG1 -0.0524 20 C 2.2843 -6.2039 3.4049 C.ar 1 LIG1 0.1586 21 C 3.0013 -6.9578 1.1989 C.ar 1 LIG1 -0.0162 22 O 2.2314 -6.3830 4.7565 O.3 1 LIG1 -0.5033 23 C 2.9469 -7.1481 2.5937 C.ar 1 LIG1 0.1582 24 O 3.5364 -8.2445 3.1565 O.3 1 LIG1 -0.5033 25 H 1.4641 0.9124 -1.3751 H 1 LIG1 0.0328 26 H 0.3949 1.1465 -0.0190 H 1 LIG1 0.0328 27 H 2.1136 0.2379 1.5258 H 1 LIG1 0.0461 28 H 0.4779 -1.1242 0.3722 H 1 LIG1 0.1223 29 H 3.7903 -0.3772 -0.9631 H 1 LIG1 0.0245 30 H 4.1769 0.8549 0.2318 H 1 LIG1 0.0245 31 H 4.1981 -0.8254 0.6926 H 1 LIG1 0.0245 32 H 2.9800 2.6687 -2.0146 H 1 LIG1 0.0658 33 H 1.2109 2.6642 1.9472 H 1 LIG1 0.0621 34 H 2.9607 -2.6274 0.8127 H 1 LIG1 0.0453 35 H 1.8921 -2.1400 2.1084 H 1 LIG1 0.0453 36 H 2.1566 4.9402 2.3790 H 1 LIG1 0.0655 37 H 1.0048 -3.8305 -0.2889 H 1 LIG1 0.0656 38 H -0.6273 -2.7530 0.7886 H 1 LIG1 0.2103 39 H 5.3852 6.5097 -0.6960 H 1 LIG1 0.1166 40 H 3.9072 7.2503 -1.3548 H 1 LIG1 0.1166 41 H 1.1732 -4.3547 3.4495 H 1 LIG1 0.0659 42 H 2.4452 -5.6913 -0.4542 H 1 LIG1 0.0622 43 H 3.5082 -7.6754 0.5705 H 1 LIG1 0.0655 44 H 2.6739 -7.1778 5.0155 H 1 LIG1 0.2923 45 H 3.9497 -8.8100 2.5222 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7323 1.2046 -0.1393 C.3 1 LIG1 -0.0123 2 C 1.2727 -0.2400 -0.0460 C.3 1 LIG1 0.0089 3 C 1.7887 2.2910 0.0046 C.ar 1 LIG1 -0.0422 4 N 1.7897 -0.5065 1.3054 N.3 1 LIG1 -0.3104 5 C 2.3158 -0.5458 -1.1382 C.3 1 LIG1 -0.0494 6 C 2.4075 2.8314 -1.1492 C.ar 1 LIG1 -0.0129 7 C 2.1433 2.7722 1.2925 C.ar 1 LIG1 -0.0548 8 C 2.3030 -1.8541 1.5903 C.3 1 LIG1 0.0264 9 C 3.3739 3.8347 -0.9712 C.ar 1 LIG1 0.1665 10 C 3.1190 3.7834 1.4451 C.ar 1 LIG1 -0.0159 11 C 1.2548 -2.9747 1.4248 C.3 1 LIG1 0.0927 12 C 3.7184 4.2947 0.2829 C.ar 1 LIG1 0.1662 13 O 4.0974 4.4937 -1.9116 O.3 1 LIG1 -0.4526 14 O 0.2287 -2.7822 2.3788 O.3 1 LIG1 -0.3859 15 C 1.9049 -4.3430 1.5669 C.ar 1 LIG1 -0.0143 16 O 4.6690 5.2568 0.1691 O.3 1 LIG1 -0.4526 17 C 4.9165 5.3908 -1.2068 C.3 1 LIG1 0.2332 18 C 2.2384 -4.8549 2.8407 C.ar 1 LIG1 -0.0109 19 C 2.1953 -5.1071 0.4161 C.ar 1 LIG1 -0.0524 20 C 2.8486 -6.1186 2.9616 C.ar 1 LIG1 0.1586 21 C 2.8051 -6.3711 0.5361 C.ar 1 LIG1 -0.0162 22 O 3.1666 -6.6057 4.1958 O.3 1 LIG1 -0.5033 23 C 3.1322 -6.8793 1.8086 C.ar 1 LIG1 0.1582 24 O 3.7241 -8.1053 1.9225 O.3 1 LIG1 -0.5033 25 H 0.2266 1.3391 -1.0964 H 1 LIG1 0.0328 26 H -0.0359 1.3609 0.6193 H 1 LIG1 0.0328 27 H 0.4139 -0.8858 -0.2267 H 1 LIG1 0.0461 28 H 1.0899 -0.2519 1.9947 H 1 LIG1 0.1223 29 H 3.2519 -0.0156 -0.9601 H 1 LIG1 0.0245 30 H 2.5412 -1.6107 -1.1942 H 1 LIG1 0.0245 31 H 1.9481 -0.2489 -2.1207 H 1 LIG1 0.0245 32 H 2.1511 2.4833 -2.1389 H 1 LIG1 0.0658 33 H 1.6673 2.3606 2.1704 H 1 LIG1 0.0621 34 H 3.1555 -2.0621 0.9437 H 1 LIG1 0.0453 35 H 2.7001 -1.8794 2.6057 H 1 LIG1 0.0453 36 H 3.3950 4.1509 2.4223 H 1 LIG1 0.0655 37 H 0.7984 -2.9310 0.4363 H 1 LIG1 0.0656 38 H -0.1895 -1.9536 2.2043 H 1 LIG1 0.2103 39 H 5.9640 5.1684 -1.4130 H 1 LIG1 0.1166 40 H 4.6950 6.4115 -1.5203 H 1 LIG1 0.1166 41 H 2.0272 -4.2772 3.7290 H 1 LIG1 0.0659 42 H 1.9522 -4.7263 -0.5652 H 1 LIG1 0.0622 43 H 3.0210 -6.9464 -0.3522 H 1 LIG1 0.0655 44 H 3.5677 -7.4600 4.1353 H 1 LIG1 0.2923 45 H 3.8673 -8.5270 1.0891 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.3298 1.0049 -0.6538 C.3 1 LIG1 -0.0123 2 C 1.9354 -0.2839 -0.0609 C.3 1 LIG1 0.0089 3 C 1.9730 2.2791 -0.1333 C.ar 1 LIG1 -0.0422 4 N 1.1697 -1.4380 -0.5542 N.3 1 LIG1 -0.3104 5 C 3.4403 -0.4182 -0.3715 C.3 1 LIG1 -0.0494 6 C 2.8397 3.0278 -0.9664 C.ar 1 LIG1 -0.0129 7 C 1.7008 2.7168 1.1893 C.ar 1 LIG1 -0.0548 8 C 1.5401 -2.7679 -0.0515 C.3 1 LIG1 0.0264 9 C 3.4119 4.1970 -0.4391 C.ar 1 LIG1 0.1665 10 C 2.2892 3.8978 1.6959 C.ar 1 LIG1 -0.0159 11 C 1.3330 -2.9317 1.4683 C.3 1 LIG1 0.0927 12 C 3.1461 4.6176 0.8477 C.ar 1 LIG1 0.1662 13 O 4.2646 5.0688 -1.0351 O.3 1 LIG1 -0.4526 14 O -0.0477 -2.8047 1.7491 O.3 1 LIG1 -0.3859 15 C 1.8825 -4.2670 1.9471 C.ar 1 LIG1 -0.0143 16 O 3.8234 5.7666 1.0995 O.3 1 LIG1 -0.4526 17 C 4.5308 6.0609 -0.0774 C.3 1 LIG1 0.2332 18 C 3.1236 -4.3168 2.6175 C.ar 1 LIG1 -0.0109 19 C 1.1710 -5.4654 1.7160 C.ar 1 LIG1 -0.0524 20 C 3.6446 -5.5491 3.0581 C.ar 1 LIG1 0.1586 21 C 1.6912 -6.6979 2.1563 C.ar 1 LIG1 -0.0162 22 O 4.8444 -5.5874 3.7065 O.3 1 LIG1 -0.5033 23 C 2.9283 -6.7420 2.8287 C.ar 1 LIG1 0.1582 24 O 3.4314 -7.9385 3.2549 O.3 1 LIG1 -0.5033 25 H 1.4033 0.9831 -1.7423 H 1 LIG1 0.0328 26 H 0.2640 1.0519 -0.4255 H 1 LIG1 0.0328 27 H 1.8214 -0.2145 1.0204 H 1 LIG1 0.0461 28 H 0.1852 -1.2847 -0.3569 H 1 LIG1 0.1223 29 H 3.6152 -0.5315 -1.4419 H 1 LIG1 0.0245 30 H 3.9971 0.4569 -0.0372 H 1 LIG1 0.0245 31 H 3.8858 -1.2735 0.1355 H 1 LIG1 0.0245 32 H 3.0613 2.7128 -1.9754 H 1 LIG1 0.0658 33 H 1.0377 2.1428 1.8200 H 1 LIG1 0.0621 34 H 0.9522 -3.5230 -0.5745 H 1 LIG1 0.0453 35 H 2.5769 -2.9860 -0.3057 H 1 LIG1 0.0453 36 H 2.0876 4.2361 2.7014 H 1 LIG1 0.0655 37 H 1.8553 -2.1456 2.0129 H 1 LIG1 0.0656 38 H -0.1662 -2.8463 2.6857 H 1 LIG1 0.2103 39 H 5.6000 6.0858 0.1354 H 1 LIG1 0.1166 40 H 4.2156 7.0322 -0.4601 H 1 LIG1 0.1166 41 H 3.6817 -3.4089 2.7951 H 1 LIG1 0.0659 42 H 0.2234 -5.4433 1.1975 H 1 LIG1 0.0622 43 H 1.1371 -7.6071 1.9742 H 1 LIG1 0.0655 44 H 5.0778 -6.4720 3.9463 H 1 LIG1 0.2923 45 H 2.8715 -8.6712 3.0483 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.6286 1.4739 1.1740 C.3 1 LIG1 -0.0123 2 C 2.3201 0.1200 0.9122 C.3 1 LIG1 0.0089 3 C 2.3228 2.6534 0.5141 C.ar 1 LIG1 -0.0422 4 N 1.5134 -0.9509 1.5071 N.3 1 LIG1 -0.3104 5 C 3.7723 0.0974 1.4324 C.3 1 LIG1 -0.0494 6 C 2.2267 2.8301 -0.8873 C.ar 1 LIG1 -0.0129 7 C 3.0631 3.5754 1.3002 C.ar 1 LIG1 -0.0548 8 C 1.9338 -2.3148 1.1761 C.3 1 LIG1 0.0264 9 C 2.8842 3.9317 -1.4589 C.ar 1 LIG1 0.1665 10 C 3.7158 4.6762 0.7002 C.ar 1 LIG1 -0.0159 11 C 0.9873 -3.3648 1.7848 C.3 1 LIG1 0.0927 12 C 3.6042 4.8240 -0.6917 C.ar 1 LIG1 0.1662 13 O 2.9389 4.3058 -2.7625 O.3 1 LIG1 -0.4526 14 O -0.2659 -3.2833 1.1332 O.3 1 LIG1 -0.3859 15 C 1.5828 -4.7603 1.6708 C.ar 1 LIG1 -0.0143 16 O 4.1334 5.7860 -1.4897 O.3 1 LIG1 -0.4526 17 C 3.7220 5.4711 -2.7950 C.3 1 LIG1 0.2332 18 C 2.1539 -5.3767 2.8049 C.ar 1 LIG1 -0.0109 19 C 1.5841 -5.4453 0.4354 C.ar 1 LIG1 -0.0524 20 C 2.7147 -6.6652 2.7069 C.ar 1 LIG1 0.1586 21 C 2.1443 -6.7338 0.3366 C.ar 1 LIG1 -0.0162 22 O 3.2637 -7.2537 3.8087 O.3 1 LIG1 -0.5033 23 C 2.7100 -7.3462 1.4721 C.ar 1 LIG1 0.1582 24 O 3.2532 -8.5959 1.3743 O.3 1 LIG1 -0.5033 25 H 0.6022 1.4427 0.8055 H 1 LIG1 0.0328 26 H 1.5569 1.6529 2.2480 H 1 LIG1 0.0328 27 H 2.3495 -0.0282 -0.1682 H 1 LIG1 0.0461 28 H 0.5443 -0.8218 1.2366 H 1 LIG1 0.1223 29 H 3.8052 0.1971 2.5178 H 1 LIG1 0.0245 30 H 4.2896 -0.8228 1.1637 H 1 LIG1 0.0245 31 H 4.3605 0.9113 1.0089 H 1 LIG1 0.0245 32 H 1.6675 2.1408 -1.5027 H 1 LIG1 0.0658 33 H 3.1354 3.4374 2.3692 H 1 LIG1 0.0621 34 H 1.9944 -2.4469 0.0948 H 1 LIG1 0.0453 35 H 2.9343 -2.4938 1.5690 H 1 LIG1 0.0453 36 H 4.2821 5.3805 1.2915 H 1 LIG1 0.0655 37 H 0.8265 -3.1438 2.8413 H 1 LIG1 0.0656 38 H -0.6483 -2.4409 1.3218 H 1 LIG1 0.2103 39 H 4.5972 5.3059 -3.4242 H 1 LIG1 0.1166 40 H 3.1345 6.2949 -3.2018 H 1 LIG1 0.1166 41 H 2.1645 -4.8620 3.7548 H 1 LIG1 0.0659 42 H 1.1548 -4.9832 -0.4417 H 1 LIG1 0.0622 43 H 2.1378 -7.2475 -0.6136 H 1 LIG1 0.0655 44 H 3.6019 -8.1135 3.6065 H 1 LIG1 0.2923 45 H 3.1946 -8.9585 0.5036 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE CAMSYLATE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1759 1.7519 0.3134 C.3 1 LIG1 0.0675 2 S 0.0392 -0.0013 -0.2599 S.3 1 LIG1 -0.0796 3 C 1.5938 2.3772 0.2029 C.3 1 LIG1 0.0526 4 O 0.1409 0.0936 -1.7240 O.2 1 LIG1 -0.1853 5 O 1.1666 -0.6938 0.3816 O.2 1 LIG1 -0.1853 6 O -1.2867 -0.4096 0.2275 O.co2 1 LIG1 -0.7245 7 C 1.6313 3.9314 0.1103 C.3 1 LIG1 -0.0179 8 C 2.4795 2.1558 1.4411 C.2 1 LIG1 0.1418 9 C 2.4775 1.9593 -1.0065 C.3 1 LIG1 -0.0384 10 C 1.0011 4.5379 -1.1751 C.3 1 LIG1 -0.0586 11 C 0.9722 4.6957 1.2969 C.3 1 LIG1 -0.0586 12 C 3.1819 3.9701 0.1259 C.3 1 LIG1 -0.0282 13 O 2.3229 1.3113 2.3211 O.2 1 LIG1 -0.2967 14 C 3.5686 3.2200 1.4246 C.3 1 LIG1 0.0098 15 C 3.5669 3.0566 -1.0627 C.3 1 LIG1 -0.0484 16 H -0.1628 1.7744 1.3492 H 1 LIG1 0.0500 17 H -0.5526 2.3218 -0.2600 H 1 LIG1 0.0500 18 H 2.9168 0.9686 -0.8782 H 1 LIG1 0.0275 19 H 1.9114 1.9349 -1.9371 H 1 LIG1 0.0275 20 H 1.2349 5.6002 -1.2506 H 1 LIG1 0.0235 21 H 1.3281 4.0819 -2.1068 H 1 LIG1 0.0235 22 H -0.0854 4.4525 -1.1563 H 1 LIG1 0.0235 23 H 1.1677 5.7656 1.2205 H 1 LIG1 0.0235 24 H -0.1103 4.5655 1.2855 H 1 LIG1 0.0235 25 H 1.3078 4.3896 2.2866 H 1 LIG1 0.0235 26 H 3.6119 4.9702 0.0637 H 1 LIG1 0.0310 27 H 3.4972 3.8548 2.3075 H 1 LIG1 0.0345 28 H 4.5655 2.7811 1.3819 H 1 LIG1 0.0345 29 H 4.5714 2.6448 -0.9568 H 1 LIG1 0.0268 30 H 3.5388 3.5953 -2.0100 H 1 LIG1 0.0268 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 3 1 5 2 4 2 6 2 5 2 7 2 6 1 8 3 7 1 9 3 8 1 10 3 9 1 11 7 10 1 12 7 11 1 13 7 12 1 14 8 13 2 15 8 14 1 16 9 15 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 12 14 1 26 12 15 1 27 12 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @MOLECULE CAMSYLATE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.3602 1.1108 -0.7319 C.3 1 LIG1 0.0675 2 S -0.0476 0.0447 -0.1820 S.3 1 LIG1 -0.0796 3 C 1.6411 2.3509 0.1608 C.3 1 LIG1 0.0526 4 O 0.1771 -0.1593 1.2567 O.2 1 LIG1 -0.1853 5 O -1.2428 0.8399 -0.5013 O.2 1 LIG1 -0.1853 6 O 0.1091 -1.1651 -1.0032 O.co2 1 LIG1 -0.7245 7 C 2.3740 3.5289 -0.5466 C.3 1 LIG1 -0.0179 8 C 2.6120 2.0841 1.3240 C.2 1 LIG1 0.1418 9 C 0.4228 3.0690 0.8074 C.3 1 LIG1 -0.0384 10 C 3.7615 3.1872 -1.1670 C.3 1 LIG1 -0.0586 11 C 1.5728 4.2272 -1.6813 C.3 1 LIG1 -0.0586 12 C 2.4613 4.3590 0.7609 C.3 1 LIG1 -0.0282 13 O 2.9164 0.9910 1.7976 O.2 1 LIG1 -0.2967 14 C 3.1906 3.4244 1.7575 C.3 1 LIG1 0.0098 15 C 0.9849 4.4514 1.2161 C.3 1 LIG1 -0.0484 16 H 1.1433 1.4037 -1.7574 H 1 LIG1 0.0500 17 H 2.2433 0.4732 -0.7746 H 1 LIG1 0.0500 18 H -0.4029 3.1844 0.1060 H 1 LIG1 0.0275 19 H 0.0307 2.5279 1.6703 H 1 LIG1 0.0275 20 H 4.2611 4.0927 -1.5126 H 1 LIG1 0.0235 21 H 4.4572 2.6871 -0.4951 H 1 LIG1 0.0235 22 H 3.6464 2.5339 -2.0324 H 1 LIG1 0.0235 23 H 2.0705 5.1467 -1.9904 H 1 LIG1 0.0235 24 H 1.5066 3.5900 -2.5632 H 1 LIG1 0.0235 25 H 0.5519 4.4995 -1.4229 H 1 LIG1 0.0235 26 H 2.9447 5.3302 0.6509 H 1 LIG1 0.0310 27 H 2.9599 3.6494 2.7989 H 1 LIG1 0.0345 28 H 4.2719 3.4364 1.6224 H 1 LIG1 0.0345 29 H 0.4572 5.2597 0.7094 H 1 LIG1 0.0268 30 H 0.8951 4.6314 2.2881 H 1 LIG1 0.0268 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 3 1 5 2 4 2 6 2 5 2 7 2 6 1 8 3 7 1 9 3 8 1 10 3 9 1 11 7 10 1 12 7 11 1 13 7 12 1 14 8 13 2 15 8 14 1 16 9 15 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 12 14 1 26 12 15 1 27 12 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 @MOLECULE LEVOPROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1003 1.5715 0.7786 C.3 1 LIG1 0.1460 2 C 1.1109 1.1909 1.7108 C.3 1 LIG1 0.0170 3 C -0.9979 2.7908 1.2812 C.3 1 LIG1 0.0135 4 O -0.8852 0.3804 0.5195 O.3 1 LIG1 -0.4526 5 C 0.5100 2.0110 -0.5770 C.ar 1 LIG1 -0.0036 6 C 2.1614 0.2651 1.0947 C.ar 1 LIG1 -0.0432 7 C -0.6136 3.3985 2.6642 C.3 1 LIG1 0.0049 8 C -2.5241 2.5858 1.1330 C.3 1 LIG1 -0.0573 9 C -1.5398 -0.4888 1.3614 C.2 1 LIG1 0.3077 10 C 0.2249 1.3281 -1.7875 C.ar 1 LIG1 -0.0548 11 C 1.3840 3.1263 -0.6315 C.ar 1 LIG1 -0.0548 12 C 3.3964 0.7895 0.6504 C.ar 1 LIG1 -0.0584 13 C 1.9262 -1.1227 0.9816 C.ar 1 LIG1 -0.0584 14 N -1.3996 4.5780 3.0354 N.3 1 LIG1 -0.3080 15 C -1.6262 -0.1817 2.8599 C.3 1 LIG1 0.0421 16 O -2.0809 -1.5054 0.9323 O.2 1 LIG1 -0.2508 17 C 0.8009 1.7430 -3.0039 C.ar 1 LIG1 -0.0614 18 C 1.9595 3.5415 -1.8471 C.ar 1 LIG1 -0.0614 19 C 4.3694 -0.0553 0.0825 C.ar 1 LIG1 -0.0615 20 C 2.8990 -1.9686 0.4148 C.ar 1 LIG1 -0.0615 21 C -1.1779 4.8778 4.4441 C.3 1 LIG1 -0.0130 22 C -1.0215 5.7513 2.2542 C.3 1 LIG1 -0.0130 23 C -0.9502 -1.2584 3.7210 C.3 1 LIG1 -0.0552 24 C 1.6692 2.8487 -3.0354 C.ar 1 LIG1 -0.0617 25 C 4.1203 -1.4352 -0.0377 C.ar 1 LIG1 -0.0617 26 H 1.6544 2.0931 1.9851 H 1 LIG1 0.0355 27 H 0.8058 0.7711 2.6637 H 1 LIG1 0.0355 28 H -0.8195 3.6063 0.5842 H 1 LIG1 0.0353 29 H -0.7381 2.6552 3.4473 H 1 LIG1 0.0430 30 H 0.4380 3.6838 2.6810 H 1 LIG1 0.0430 31 H -2.9392 1.9552 1.9162 H 1 LIG1 0.0234 32 H -2.7762 2.1470 0.1673 H 1 LIG1 0.0234 33 H -3.0548 3.5366 1.1858 H 1 LIG1 0.0234 34 H -0.4342 0.4736 -1.8124 H 1 LIG1 0.0622 35 H 1.6206 3.6743 0.2685 H 1 LIG1 0.0622 36 H 3.6029 1.8461 0.7365 H 1 LIG1 0.0620 37 H 1.0002 -1.5535 1.3267 H 1 LIG1 0.0620 38 H -1.2267 0.7924 3.0953 H 1 LIG1 0.0375 39 H -2.6834 -0.1368 3.1221 H 1 LIG1 0.0375 40 H 0.5753 1.2096 -3.9155 H 1 LIG1 0.0618 41 H 2.6245 4.3923 -1.8669 H 1 LIG1 0.0618 42 H 5.3073 0.3560 -0.2604 H 1 LIG1 0.0618 43 H 2.7077 -3.0280 0.3283 H 1 LIG1 0.0618 44 H -1.7644 5.7451 4.7496 H 1 LIG1 0.0391 45 H -1.4854 4.0392 5.0698 H 1 LIG1 0.0391 46 H -0.1264 5.0879 4.6465 H 1 LIG1 0.0391 47 H -1.5790 6.6266 2.5898 H 1 LIG1 0.0391 48 H 0.0427 5.9705 2.3525 H 1 LIG1 0.0391 49 H -1.2484 5.6194 1.1972 H 1 LIG1 0.0391 50 H 0.1212 -1.3154 3.5313 H 1 LIG1 0.0235 51 H -1.0841 -1.0394 4.7803 H 1 LIG1 0.0235 52 H -1.3761 -2.2449 3.5343 H 1 LIG1 0.0235 53 H 2.1103 3.1651 -3.9692 H 1 LIG1 0.0618 54 H 4.8661 -2.0839 -0.4729 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 26 1 7 2 27 1 8 3 7 1 9 3 8 1 10 3 28 1 11 4 9 1 12 5 10 ar 13 5 11 ar 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 8 33 1 22 9 15 1 23 9 16 2 24 10 17 ar 25 10 34 1 26 11 18 ar 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 1 33 14 22 1 34 15 23 1 35 15 38 1 36 15 39 1 37 17 24 ar 38 17 40 1 39 18 24 ar 40 18 41 1 41 19 25 ar 42 19 42 1 43 20 25 ar 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 @MOLECULE LEVOPROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1065 2.0341 1.4229 C.3 1 LIG1 0.1460 2 C 1.8419 0.9959 2.3590 C.3 1 LIG1 0.0170 3 C 1.4891 3.4812 1.9252 C.3 1 LIG1 0.0135 4 O 1.6937 2.0090 0.1013 O.3 1 LIG1 -0.4526 5 C -0.4390 1.9429 1.4602 C.ar 1 LIG1 -0.0036 6 C 1.5740 -0.5020 2.2267 C.ar 1 LIG1 -0.0432 7 C 0.8405 4.6236 1.0873 C.3 1 LIG1 0.0049 8 C 3.0149 3.7346 2.0385 C.3 1 LIG1 -0.0573 9 C 1.7026 1.0197 -0.8519 C.2 1 LIG1 0.3077 10 C -1.1075 1.7686 2.6955 C.ar 1 LIG1 -0.0548 11 C -1.2328 2.1766 0.3094 C.ar 1 LIG1 -0.0548 12 C 2.4973 -1.3111 1.5267 C.ar 1 LIG1 -0.0584 13 C 0.4710 -1.1181 2.8597 C.ar 1 LIG1 -0.0584 14 N 0.9604 5.9454 1.7061 N.3 1 LIG1 -0.3080 15 C 0.5747 -0.0281 -0.8538 C.3 1 LIG1 0.0421 16 O 2.5397 1.0137 -1.7526 O.2 1 LIG1 -0.2508 17 C -2.5133 1.7367 2.7669 C.ar 1 LIG1 -0.0614 18 C -2.6388 2.1462 0.3747 C.ar 1 LIG1 -0.0614 19 C 2.3000 -2.7017 1.4242 C.ar 1 LIG1 -0.0615 20 C 0.2689 -2.5077 2.7523 C.ar 1 LIG1 -0.0615 21 C 0.6570 6.9666 0.7122 C.3 1 LIG1 -0.0130 22 C 0.0298 6.1005 2.8194 C.3 1 LIG1 -0.0130 23 C 0.9409 -1.3107 -1.6173 C.3 1 LIG1 -0.0552 24 C -3.2816 1.9139 1.6031 C.ar 1 LIG1 -0.0617 25 C 1.1803 -3.3002 2.0302 C.ar 1 LIG1 -0.0617 26 H 2.9186 1.1051 2.2379 H 1 LIG1 0.0355 27 H 1.6539 1.2500 3.4023 H 1 LIG1 0.0355 28 H 1.0997 3.5561 2.9395 H 1 LIG1 0.0353 29 H 1.3243 4.6414 0.1095 H 1 LIG1 0.0430 30 H -0.2167 4.4484 0.8986 H 1 LIG1 0.0430 31 H 3.2290 4.7623 2.3310 H 1 LIG1 0.0234 32 H 3.4841 3.1148 2.8009 H 1 LIG1 0.0234 33 H 3.5281 3.5587 1.0930 H 1 LIG1 0.0234 34 H -0.5461 1.6656 3.6112 H 1 LIG1 0.0622 35 H -0.7709 2.4057 -0.6385 H 1 LIG1 0.0622 36 H 3.3619 -0.8657 1.0563 H 1 LIG1 0.0620 37 H -0.2253 -0.5431 3.4466 H 1 LIG1 0.0620 38 H 0.2609 -0.2782 0.1540 H 1 LIG1 0.0375 39 H -0.2939 0.4052 -1.3465 H 1 LIG1 0.0375 40 H -3.0019 1.5869 3.7184 H 1 LIG1 0.0618 41 H -3.2241 2.3150 -0.5172 H 1 LIG1 0.0618 42 H 3.0071 -3.3081 0.8777 H 1 LIG1 0.0618 43 H -0.5816 -2.9674 3.2337 H 1 LIG1 0.0618 44 H 0.7493 7.9635 1.1448 H 1 LIG1 0.0391 45 H 1.3537 6.9074 -0.1248 H 1 LIG1 0.0391 46 H -0.3560 6.8554 0.3222 H 1 LIG1 0.0391 47 H 0.1015 7.1057 3.2364 H 1 LIG1 0.0391 48 H -1.0017 5.9391 2.5028 H 1 LIG1 0.0391 49 H 0.2508 5.4053 3.6280 H 1 LIG1 0.0391 50 H 0.1574 -2.0600 -1.5052 H 1 LIG1 0.0235 51 H 1.0595 -1.1159 -2.6837 H 1 LIG1 0.0235 52 H 1.8707 -1.7476 -1.2541 H 1 LIG1 0.0235 53 H -4.3602 1.8944 1.6564 H 1 LIG1 0.0618 54 H 1.0267 -4.3663 1.9507 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 26 1 7 2 27 1 8 3 7 1 9 3 8 1 10 3 28 1 11 4 9 1 12 5 10 ar 13 5 11 ar 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 8 33 1 22 9 15 1 23 9 16 2 24 10 17 ar 25 10 34 1 26 11 18 ar 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 1 33 14 22 1 34 15 23 1 35 15 38 1 36 15 39 1 37 17 24 ar 38 17 40 1 39 18 24 ar 40 18 41 1 41 19 25 ar 42 19 42 1 43 20 25 ar 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 @MOLECULE LEVOPROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3324 1.2762 1.1570 C.3 1 LIG1 0.1460 2 C 1.0067 0.6215 1.6754 C.3 1 LIG1 0.0170 3 C -0.6731 2.6919 1.7853 C.3 1 LIG1 0.0135 4 O -1.4397 0.4275 1.5547 O.3 1 LIG1 -0.4526 5 C -0.3548 1.3369 -0.3965 C.ar 1 LIG1 -0.0036 6 C 2.1975 0.5249 0.7248 C.ar 1 LIG1 -0.0432 7 C 0.4944 3.7236 1.7788 C.3 1 LIG1 0.0049 8 C -1.9326 3.3199 1.1406 C.3 1 LIG1 -0.0573 9 C -1.8267 -0.0484 2.7898 C.2 1 LIG1 0.3077 10 C -1.1241 0.4109 -1.1497 C.ar 1 LIG1 -0.0548 11 C 0.4122 2.2895 -1.1158 C.ar 1 LIG1 -0.0548 12 C 3.2966 1.4007 0.8622 C.ar 1 LIG1 -0.0584 13 C 2.2323 -0.4749 -0.2733 C.ar 1 LIG1 -0.0584 14 N 0.7274 4.4735 3.0165 N.3 1 LIG1 -0.3080 15 C -0.8577 0.0637 3.9824 C.3 1 LIG1 0.0421 16 O -2.9122 -0.6070 2.9375 O.2 1 LIG1 -0.2508 17 C -1.1405 0.4497 -2.5571 C.ar 1 LIG1 -0.0614 18 C 0.3983 2.3286 -2.5229 C.ar 1 LIG1 -0.0614 19 C 4.3976 1.3026 -0.0106 C.ar 1 LIG1 -0.0615 20 C 3.3322 -0.5718 -1.1471 C.ar 1 LIG1 -0.0615 21 C 1.2200 3.6512 4.1133 C.3 1 LIG1 -0.0130 22 C -0.4079 5.2821 3.4379 C.3 1 LIG1 -0.0130 23 C -1.5522 -0.0995 5.3430 C.3 1 LIG1 -0.0552 24 C -0.3816 1.4107 -3.2464 C.ar 1 LIG1 -0.0617 25 C 4.4138 0.3199 -1.0185 C.ar 1 LIG1 -0.0617 26 H 1.3324 1.0722 2.6117 H 1 LIG1 0.0355 27 H 0.8165 -0.4253 1.9113 H 1 LIG1 0.0355 28 H -0.9425 2.5453 2.8248 H 1 LIG1 0.0353 29 H 1.4323 3.2338 1.5384 H 1 LIG1 0.0430 30 H 0.3395 4.4475 0.9779 H 1 LIG1 0.0430 31 H -1.7652 3.6106 0.1038 H 1 LIG1 0.0234 32 H -2.7772 2.6310 1.1568 H 1 LIG1 0.0234 33 H -2.2496 4.2156 1.6725 H 1 LIG1 0.0234 34 H -1.7143 -0.3540 -0.6684 H 1 LIG1 0.0622 35 H 1.0465 2.9939 -0.6065 H 1 LIG1 0.0622 36 H 3.3076 2.1496 1.6397 H 1 LIG1 0.0620 37 H 1.4066 -1.1634 -0.3793 H 1 LIG1 0.0620 38 H -0.1029 -0.7160 3.8860 H 1 LIG1 0.0375 39 H -0.3316 1.0107 3.9845 H 1 LIG1 0.0375 40 H -1.7350 -0.2637 -3.1085 H 1 LIG1 0.0618 41 H 0.9940 3.0611 -3.0473 H 1 LIG1 0.0618 42 H 5.2323 1.9796 0.0961 H 1 LIG1 0.0618 43 H 3.3459 -1.3309 -1.9152 H 1 LIG1 0.0618 44 H 0.4576 2.9699 4.4878 H 1 LIG1 0.0391 45 H 2.0857 3.0670 3.8002 H 1 LIG1 0.0391 46 H 1.5340 4.2842 4.9439 H 1 LIG1 0.0391 47 H -1.2454 4.6638 3.7617 H 1 LIG1 0.0391 48 H -0.1250 5.9255 4.2716 H 1 LIG1 0.0391 49 H -0.7443 5.9246 2.6236 H 1 LIG1 0.0391 50 H -0.8325 0.0048 6.1550 H 1 LIG1 0.0235 51 H -2.3239 0.6574 5.4874 H 1 LIG1 0.0235 52 H -2.0171 -1.0811 5.4416 H 1 LIG1 0.0235 53 H -0.3916 1.4386 -4.3260 H 1 LIG1 0.0618 54 H 5.2583 0.2454 -1.6877 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 26 1 7 2 27 1 8 3 7 1 9 3 8 1 10 3 28 1 11 4 9 1 12 5 10 ar 13 5 11 ar 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 8 33 1 22 9 15 1 23 9 16 2 24 10 17 ar 25 10 34 1 26 11 18 ar 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 1 33 14 22 1 34 15 23 1 35 15 38 1 36 15 39 1 37 17 24 ar 38 17 40 1 39 18 24 ar 40 18 41 1 41 19 25 ar 42 19 42 1 43 20 25 ar 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 @MOLECULE LEVOPROPOXYPHENE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9706 2.0531 0.8115 C.3 1 LIG1 0.1460 2 C 1.7554 1.3792 2.0030 C.3 1 LIG1 0.0170 3 C 1.4388 3.5527 0.6835 C.3 1 LIG1 0.0135 4 O 1.4150 1.4958 -0.4479 O.3 1 LIG1 -0.4526 5 C -0.5728 2.0837 0.9484 C.ar 1 LIG1 -0.0036 6 C 1.7640 -0.1417 2.1293 C.ar 1 LIG1 -0.0432 7 C 1.0805 4.4153 1.9264 C.3 1 LIG1 0.0049 8 C 2.9350 3.7497 0.3278 C.3 1 LIG1 -0.0573 9 C 1.0427 0.3386 -1.0952 C.2 1 LIG1 0.3077 10 C -1.2318 1.8494 2.1800 C.ar 1 LIG1 -0.0548 11 C -1.3642 2.4555 -0.1671 C.ar 1 LIG1 -0.0548 12 C 2.7400 -0.8939 1.4376 C.ar 1 LIG1 -0.0584 13 C 0.8566 -0.8131 2.9790 C.ar 1 LIG1 -0.0584 14 N 1.1619 5.8540 1.6703 N.3 1 LIG1 -0.3080 15 C -0.1335 -0.4854 -0.5401 C.3 1 LIG1 0.0421 16 O 1.6131 -0.0259 -2.1218 O.2 1 LIG1 -0.2508 17 C -2.6345 1.9262 2.2775 C.ar 1 LIG1 -0.0614 18 C -2.7665 2.5326 -0.0731 C.ar 1 LIG1 -0.0614 19 C 2.7837 -2.2958 1.5604 C.ar 1 LIG1 -0.0615 20 C 0.8977 -2.2158 3.0997 C.ar 1 LIG1 -0.0615 21 C 0.0022 6.3254 0.9197 C.3 1 LIG1 -0.0130 22 C 1.1993 6.5647 2.9416 C.3 1 LIG1 -0.0130 23 C -0.0912 -1.9615 -0.9626 C.3 1 LIG1 -0.0552 24 C -3.4046 2.2604 1.1496 C.ar 1 LIG1 -0.0617 25 C 1.8579 -2.9585 2.3874 C.ar 1 LIG1 -0.0617 26 H 2.8097 1.6336 1.9197 H 1 LIG1 0.0355 27 H 1.4629 1.8098 2.9597 H 1 LIG1 0.0355 28 H 0.8998 3.9551 -0.1729 H 1 LIG1 0.0353 29 H 0.0849 4.1915 2.3076 H 1 LIG1 0.0430 30 H 1.7738 4.1569 2.7281 H 1 LIG1 0.0430 31 H 3.1310 4.7891 0.0637 H 1 LIG1 0.0234 32 H 3.5958 3.5132 1.1607 H 1 LIG1 0.0234 33 H 3.2477 3.1532 -0.5287 H 1 LIG1 0.0234 34 H -0.6818 1.6322 3.0787 H 1 LIG1 0.0622 35 H -0.8944 2.6771 -1.1141 H 1 LIG1 0.0622 36 H 3.4556 -0.3957 0.7997 H 1 LIG1 0.0620 37 H 0.1250 -0.2673 3.5518 H 1 LIG1 0.0620 38 H -0.1715 -0.4328 0.5429 H 1 LIG1 0.0375 39 H -1.0618 -0.0496 -0.9069 H 1 LIG1 0.0375 40 H -3.1197 1.7388 3.2241 H 1 LIG1 0.0618 41 H -3.3516 2.8046 -0.9392 H 1 LIG1 0.0618 42 H 3.5268 -2.8622 1.0186 H 1 LIG1 0.0618 43 H 0.1951 -2.7221 3.7451 H 1 LIG1 0.0618 44 H 0.0587 7.4046 0.7729 H 1 LIG1 0.0391 45 H -0.0500 5.8726 -0.0693 H 1 LIG1 0.0391 46 H -0.9287 6.1045 1.4440 H 1 LIG1 0.0391 47 H 1.2666 7.6410 2.7785 H 1 LIG1 0.0391 48 H 0.3074 6.3641 3.5373 H 1 LIG1 0.0391 49 H 2.0726 6.2669 3.5231 H 1 LIG1 0.0391 50 H -0.9145 -2.5128 -0.5086 H 1 LIG1 0.0235 51 H -0.1788 -2.0708 -2.0440 H 1 LIG1 0.0235 52 H 0.8372 -2.4391 -0.6490 H 1 LIG1 0.0235 53 H -4.4803 2.3215 1.2256 H 1 LIG1 0.0618 54 H 1.8895 -4.0339 2.4817 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 26 1 7 2 27 1 8 3 7 1 9 3 8 1 10 3 28 1 11 4 9 1 12 5 10 ar 13 5 11 ar 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 8 33 1 22 9 15 1 23 9 16 2 24 10 17 ar 25 10 34 1 26 11 18 ar 27 11 35 1 28 12 19 ar 29 12 36 1 30 13 20 ar 31 13 37 1 32 14 21 1 33 14 22 1 34 15 23 1 35 15 38 1 36 15 39 1 37 17 24 ar 38 17 40 1 39 18 24 ar 40 18 41 1 41 19 25 ar 42 19 42 1 43 20 25 ar 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 25 54 1 @MOLECULE SULBACTAM 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1868 1.3838 0.0057 C.2 1 LIG1 0.3277 2 O 1.2668 2.1176 0.4008 O.3 1 LIG1 -0.4793 3 O 0.3170 0.2308 -0.3973 O.2 1 LIG1 -0.2488 4 C -1.2030 2.0287 0.0806 C.3 1 LIG1 0.1488 5 N -1.2263 3.3916 -0.4285 N.am 1 LIG1 -0.2633 6 C -1.8868 2.0992 1.4911 C.3 1 LIG1 0.1130 7 C -1.7568 4.5121 0.3253 C.3 1 LIG1 0.1535 8 C -1.5817 3.9049 -1.6525 C.2 1 LIG1 0.2211 9 C -2.7613 0.8625 1.7585 C.3 1 LIG1 -0.0379 10 C -0.8936 2.2944 2.6604 C.3 1 LIG1 -0.0379 11 S -2.9541 3.6252 1.3891 S.O2 1 LIG1 -0.0042 12 C -2.2346 5.1284 -0.9915 C.3 1 LIG1 0.0629 13 O -1.4919 3.4546 -2.7738 O.2 1 LIG1 -0.2754 14 O -4.1761 3.3227 0.6273 O.2 1 LIG1 -0.1720 15 O -3.0233 4.2930 2.6979 O.2 1 LIG1 -0.1720 16 H -1.0065 5.0676 0.8899 H 1 LIG1 0.0750 17 H 2.0743 1.6355 0.3124 H 1 LIG1 0.2951 18 H -1.8505 1.4542 -0.5840 H 1 LIG1 0.0639 19 H -3.3031 0.9597 2.6998 H 1 LIG1 0.0251 20 H -3.4997 0.7172 0.9696 H 1 LIG1 0.0251 21 H -2.1567 -0.0432 1.8136 H 1 LIG1 0.0251 22 H -1.4189 2.4241 3.6070 H 1 LIG1 0.0251 23 H -0.2372 1.4326 2.7833 H 1 LIG1 0.0251 24 H -0.2666 3.1741 2.5130 H 1 LIG1 0.0251 25 H -3.3192 5.1939 -1.0792 H 1 LIG1 0.0393 26 H -1.7612 6.0852 -1.2125 H 1 LIG1 0.0393 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 17 1 5 4 5 1 6 4 6 1 7 4 18 1 8 5 7 1 9 5 8 am 10 6 9 1 11 6 10 1 12 6 11 1 13 7 11 1 14 7 12 1 15 7 16 1 16 8 12 1 17 8 13 2 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 14 2 25 11 15 2 26 12 25 1 27 12 26 1 @MOLECULE SULBACTAM 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1633 1.4116 -0.2238 C.2 1 LIG1 0.3277 2 O -1.1901 0.8776 -0.9462 O.3 1 LIG1 -0.4793 3 O 0.9599 0.9157 -0.2598 O.2 1 LIG1 -0.2488 4 C -0.4376 2.6584 0.6379 C.3 1 LIG1 0.1488 5 N -0.9882 3.7706 -0.1398 N.am 1 LIG1 -0.2633 6 C -1.4656 2.4567 1.8165 C.3 1 LIG1 0.1130 7 C -2.1064 4.5785 0.3056 C.3 1 LIG1 0.1535 8 C -1.1528 4.0866 -1.4707 C.2 1 LIG1 0.2211 9 C -1.7992 0.9986 2.2055 C.3 1 LIG1 -0.0379 10 C -0.9266 3.1789 3.0683 C.3 1 LIG1 -0.0379 11 S -3.0230 3.3218 1.2603 S.O2 1 LIG1 -0.0042 12 C -2.4595 4.8354 -1.1606 C.3 1 LIG1 0.0629 13 O -0.5369 3.7698 -2.4652 O.2 1 LIG1 -0.2754 14 O -3.7782 2.4472 0.3495 O.2 1 LIG1 -0.1720 15 O -3.6807 3.9708 2.4048 O.2 1 LIG1 -0.1720 16 H -1.8194 5.4457 0.9024 H 1 LIG1 0.0750 17 H -0.9184 0.1260 -1.4495 H 1 LIG1 0.2951 18 H 0.5248 2.9817 1.0370 H 1 LIG1 0.0639 19 H -2.4841 0.9710 3.0536 H 1 LIG1 0.0251 20 H -2.2860 0.4541 1.3969 H 1 LIG1 0.0251 21 H -0.9030 0.4471 2.4912 H 1 LIG1 0.0251 22 H -1.6334 3.1273 3.8971 H 1 LIG1 0.0251 23 H 0.0070 2.7304 3.4094 H 1 LIG1 0.0251 24 H -0.7308 4.2332 2.8714 H 1 LIG1 0.0251 25 H -3.3747 4.3411 -1.4870 H 1 LIG1 0.0393 26 H -2.4667 5.8940 -1.4203 H 1 LIG1 0.0393 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 17 1 5 4 5 1 6 4 6 1 7 4 18 1 8 5 7 1 9 5 8 am 10 6 9 1 11 6 10 1 12 6 11 1 13 7 11 1 14 7 12 1 15 7 16 1 16 8 12 1 17 8 13 2 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 14 2 25 11 15 2 26 12 25 1 27 12 26 1 @MOLECULE SULBACTAM 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2256 1.7903 0.0542 C.2 1 LIG1 0.3277 2 O 0.8767 2.9399 0.3942 O.3 1 LIG1 -0.4793 3 O 0.8488 0.7865 -0.2819 O.2 1 LIG1 -0.2488 4 C -1.3141 1.7751 0.0933 C.3 1 LIG1 0.1488 5 N -1.9090 2.8223 -0.7398 N.am 1 LIG1 -0.2633 6 C -1.9594 1.9911 1.5158 C.3 1 LIG1 0.1130 7 C -3.0090 3.6598 -0.3034 C.3 1 LIG1 0.1535 8 C -1.4828 3.7040 -1.7089 C.2 1 LIG1 0.2211 9 C -3.1350 1.0057 1.6773 C.3 1 LIG1 -0.0379 10 C -1.0232 1.8310 2.7351 C.3 1 LIG1 -0.0379 11 S -2.6441 3.7270 1.4835 S.O2 1 LIG1 -0.0042 12 C -2.4937 4.7603 -1.2329 C.3 1 LIG1 0.0629 13 O -0.5799 3.6534 -2.5158 O.2 1 LIG1 -0.2754 14 O -3.9089 3.7889 2.2319 O.2 1 LIG1 -0.1720 15 O -1.5636 4.6915 1.7425 O.2 1 LIG1 -0.1720 16 H -3.9957 3.2500 -0.5247 H 1 LIG1 0.0750 17 H 1.8147 2.8516 0.3264 H 1 LIG1 0.2951 18 H -1.6286 0.8133 -0.3140 H 1 LIG1 0.0639 19 H -3.6605 1.1588 2.6205 H 1 LIG1 0.0251 20 H -3.8652 1.1156 0.8752 H 1 LIG1 0.0251 21 H -2.7866 -0.0275 1.6638 H 1 LIG1 0.0251 22 H -1.5751 1.9596 3.6666 H 1 LIG1 0.0251 23 H -0.5664 0.8411 2.7598 H 1 LIG1 0.0251 24 H -0.2235 2.5710 2.7445 H 1 LIG1 0.0251 25 H -3.2289 5.0738 -1.9741 H 1 LIG1 0.0393 26 H -2.0690 5.6169 -0.7091 H 1 LIG1 0.0393 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 17 1 5 4 5 1 6 4 6 1 7 4 18 1 8 5 7 1 9 5 8 am 10 6 9 1 11 6 10 1 12 6 11 1 13 7 11 1 14 7 12 1 15 7 16 1 16 8 12 1 17 8 13 2 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 14 2 25 11 15 2 26 12 25 1 27 12 26 1 @MOLECULE SULBACTAM 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2182 1.4171 0.0218 C.2 1 LIG1 0.3277 2 O -0.3897 0.4246 -0.6898 O.3 1 LIG1 -0.4793 3 O 1.4097 1.3501 0.3126 O.2 1 LIG1 -0.2488 4 C -0.6221 2.6234 0.4597 C.3 1 LIG1 0.1488 5 N -1.4850 3.1298 -0.5969 N.am 1 LIG1 -0.2633 6 C -1.5568 2.4332 1.7055 C.3 1 LIG1 0.1130 7 C -2.9119 3.3318 -0.4287 C.3 1 LIG1 0.1535 8 C -1.3315 4.1669 -1.4851 C.2 1 LIG1 0.2211 9 C -2.1448 1.0088 1.8366 C.3 1 LIG1 -0.0379 10 C -0.8434 2.8188 3.0124 C.3 1 LIG1 -0.0379 11 S -2.9704 3.6056 1.3806 S.O2 1 LIG1 -0.0042 12 C -2.8181 4.5363 -1.3681 C.3 1 LIG1 0.0629 13 O -0.3495 4.6318 -2.0216 O.2 1 LIG1 -0.2754 14 O -4.2272 3.0555 1.9112 O.2 1 LIG1 -0.1720 15 O -2.5529 4.9811 1.6950 O.2 1 LIG1 -0.1720 16 H -3.5252 2.4919 -0.7583 H 1 LIG1 0.0750 17 H 0.2111 -0.2686 -0.9155 H 1 LIG1 0.2951 18 H 0.0796 3.4299 0.6796 H 1 LIG1 0.0639 19 H -2.8530 0.9487 2.6634 H 1 LIG1 0.0251 20 H -2.6739 0.7073 0.9323 H 1 LIG1 0.0251 21 H -1.3706 0.2670 2.0343 H 1 LIG1 0.0251 22 H -1.5251 2.7700 3.8621 H 1 LIG1 0.0251 23 H -0.0071 2.1497 3.2170 H 1 LIG1 0.0251 24 H -0.4486 3.8341 2.9675 H 1 LIG1 0.0251 25 H -3.4017 4.4134 -2.2806 H 1 LIG1 0.0393 26 H -3.0346 5.4894 -0.8852 H 1 LIG1 0.0393 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 17 1 5 4 5 1 6 4 6 1 7 4 18 1 8 5 7 1 9 5 8 am 10 6 9 1 11 6 10 1 12 6 11 1 13 7 11 1 14 7 12 1 15 7 16 1 16 8 12 1 17 8 13 2 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 14 2 25 11 15 2 26 12 25 1 27 12 26 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.6114 1.0672 0.7806 C.3 1 LIG1 -0.0123 2 C 2.1803 -0.2046 0.1188 C.3 1 LIG1 0.0089 3 C 2.2261 2.3551 0.2591 C.ar 1 LIG1 -0.0422 4 N 1.4454 -1.3733 0.6244 N.3 1 LIG1 -0.3104 5 C 3.7006 -0.3465 0.3366 C.3 1 LIG1 -0.0494 6 C 1.8803 2.8260 -1.0306 C.ar 1 LIG1 -0.0129 7 C 3.1422 3.0838 1.0627 C.ar 1 LIG1 -0.0548 8 C 1.7965 -2.6947 0.0831 C.3 1 LIG1 0.0264 9 C 2.4721 4.0190 -1.4767 C.ar 1 LIG1 0.1665 10 C 3.7239 4.2822 0.5901 C.ar 1 LIG1 -0.0159 11 C 1.6112 -2.8198 -1.4440 C.3 1 LIG1 0.0927 12 C 3.3634 4.7229 -0.6935 C.ar 1 LIG1 0.1662 13 O 2.3019 4.6609 -2.6604 O.3 1 LIG1 -0.4526 14 O 0.2393 -2.6644 -1.7502 O.3 1 LIG1 -0.3859 15 C 2.1513 -4.1520 -1.9429 C.ar 1 LIG1 -0.0143 16 O 3.7806 5.8286 -1.3612 O.3 1 LIG1 -0.4526 17 C 3.1197 5.8010 -2.6000 C.3 1 LIG1 0.2332 18 C 1.4126 -5.3428 -1.7638 C.ar 1 LIG1 -0.0109 19 C 3.4107 -4.2074 -2.5780 C.ar 1 LIG1 -0.0524 20 C 1.9249 -6.5727 -2.2206 C.ar 1 LIG1 0.1586 21 C 3.9236 -5.4369 -3.0355 C.ar 1 LIG1 -0.0162 22 O 1.2046 -7.7180 -2.0441 O.3 1 LIG1 -0.5033 23 C 3.1817 -6.6213 -2.8583 C.ar 1 LIG1 0.1582 24 O 3.6815 -7.8126 -3.3024 O.3 1 LIG1 -0.5033 25 H 0.5344 1.1208 0.6149 H 1 LIG1 0.0328 26 H 1.7467 1.0155 1.8621 H 1 LIG1 0.0328 27 H 2.0024 -0.1062 -0.9517 H 1 LIG1 0.0461 28 H 0.4477 -1.2171 0.5242 H 1 LIG1 0.1223 29 H 3.9387 -0.4790 1.3925 H 1 LIG1 0.0245 30 H 4.1124 -1.1942 -0.2103 H 1 LIG1 0.0245 31 H 4.2385 0.5337 -0.0151 H 1 LIG1 0.0245 32 H 1.1846 2.2873 -1.6568 H 1 LIG1 0.0658 33 H 3.4048 2.7215 2.0459 H 1 LIG1 0.0621 34 H 2.8291 -2.9308 0.3397 H 1 LIG1 0.0453 35 H 1.1967 -3.4568 0.5820 H 1 LIG1 0.0453 36 H 4.4228 4.8408 1.1949 H 1 LIG1 0.0655 37 H 2.1564 -2.0319 -1.9631 H 1 LIG1 0.0656 38 H -0.0288 -1.7979 -1.4870 H 1 LIG1 0.2103 39 H 3.8542 5.7670 -3.4054 H 1 LIG1 0.1166 40 H 2.5068 6.6966 -2.7073 H 1 LIG1 0.1166 41 H 0.4502 -5.3148 -1.2737 H 1 LIG1 0.0659 42 H 3.9902 -3.3063 -2.7165 H 1 LIG1 0.0622 43 H 4.8881 -5.4657 -3.5210 H 1 LIG1 0.0655 44 H 1.6600 -8.4683 -2.3963 H 1 LIG1 0.2923 45 H 4.5280 -7.7295 -3.7141 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.4207 1.3777 -1.1765 C.3 1 LIG1 -0.0123 2 C 2.2054 0.0828 -0.8807 C.3 1 LIG1 0.0089 3 C 1.9514 2.5965 -0.4410 C.ar 1 LIG1 -0.0422 4 N 1.5481 -1.0391 -1.5594 N.3 1 LIG1 -0.3104 5 C 3.6917 0.1988 -1.2772 C.3 1 LIG1 -0.0494 6 C 2.6700 3.5930 -1.1456 C.ar 1 LIG1 -0.0129 7 C 1.7229 2.7336 0.9533 C.ar 1 LIG1 -0.0548 8 C 2.0584 -2.3691 -1.2169 C.3 1 LIG1 0.0264 9 C 3.1424 4.6998 -0.4215 C.ar 1 LIG1 0.1665 10 C 2.2088 3.8579 1.6588 C.ar 1 LIG1 -0.0159 11 C 1.2617 -3.4821 -1.9211 C.3 1 LIG1 0.0927 12 C 2.9198 4.8279 0.9341 C.ar 1 LIG1 0.1662 13 O 3.8495 5.7686 -0.8688 O.3 1 LIG1 -0.4526 14 O -0.0423 -3.5269 -1.3747 O.3 1 LIG1 -0.3859 15 C 1.9668 -4.8232 -1.7824 C.ar 1 LIG1 -0.0143 16 O 3.4798 5.9812 1.3798 O.3 1 LIG1 -0.4526 17 C 4.0680 6.5820 0.2550 C.3 1 LIG1 0.2332 18 C 1.9543 -5.5188 -0.5530 C.ar 1 LIG1 -0.0109 19 C 2.6526 -5.3771 -2.8847 C.ar 1 LIG1 -0.0524 20 C 2.6161 -6.7561 -0.4295 C.ar 1 LIG1 0.1586 21 C 3.3142 -6.6146 -2.7623 C.ar 1 LIG1 -0.0162 22 O 2.5989 -7.4215 0.7615 O.3 1 LIG1 -0.5033 23 C 3.2968 -7.3063 -1.5351 C.ar 1 LIG1 0.1582 24 O 3.9398 -8.5061 -1.4188 O.3 1 LIG1 -0.5033 25 H 1.4226 1.5761 -2.2495 H 1 LIG1 0.0328 26 H 0.3742 1.2488 -0.8966 H 1 LIG1 0.0328 27 H 2.1587 -0.0885 0.1957 H 1 LIG1 0.0461 28 H 0.5524 -1.0009 -1.3692 H 1 LIG1 0.1223 29 H 3.8048 0.3277 -2.3541 H 1 LIG1 0.0245 30 H 4.1690 1.0498 -0.7917 H 1 LIG1 0.0245 31 H 4.2644 -0.6796 -0.9819 H 1 LIG1 0.0245 32 H 2.8561 3.5086 -2.2061 H 1 LIG1 0.0658 33 H 1.1730 1.9714 1.4857 H 1 LIG1 0.0621 34 H 3.0998 -2.4514 -1.5269 H 1 LIG1 0.0453 35 H 2.0410 -2.5213 -0.1368 H 1 LIG1 0.0453 36 H 2.0397 3.9681 2.7197 H 1 LIG1 0.0655 37 H 1.1685 -3.2491 -2.9830 H 1 LIG1 0.0656 38 H -0.4805 -2.7151 -1.5754 H 1 LIG1 0.2103 39 H 5.1397 6.6967 0.4203 H 1 LIG1 0.1166 40 H 3.6208 7.5626 0.0887 H 1 LIG1 0.1166 41 H 1.4363 -5.1028 0.2989 H 1 LIG1 0.0659 42 H 2.6751 -4.8547 -3.8300 H 1 LIG1 0.0622 43 H 3.8347 -7.0284 -3.6135 H 1 LIG1 0.0655 44 H 3.0769 -8.2357 0.7073 H 1 LIG1 0.2923 45 H 4.3607 -8.7805 -2.2190 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.4663 1.1760 0.1764 C.3 1 LIG1 -0.0123 2 C 2.2925 0.0387 -0.4592 C.3 1 LIG1 0.0089 3 C 2.1337 2.5383 0.0917 C.ar 1 LIG1 -0.0422 4 N 1.5123 -1.2025 -0.4108 N.3 1 LIG1 -0.3104 5 C 3.6708 -0.1263 0.2138 C.3 1 LIG1 -0.0494 6 C 2.1880 3.2175 -1.1493 C.ar 1 LIG1 -0.0129 7 C 2.6988 3.1283 1.2531 C.ar 1 LIG1 -0.0548 8 C 2.0791 -2.3324 -1.1515 C.3 1 LIG1 0.0264 9 C 2.8152 4.4736 -1.1858 C.ar 1 LIG1 0.1665 10 C 3.3246 4.3940 1.1895 C.ar 1 LIG1 -0.0159 11 C 1.1573 -3.5640 -1.1022 C.3 1 LIG1 0.0927 12 C 3.3649 5.0424 -0.0555 C.ar 1 LIG1 0.1662 13 O 2.9911 5.3049 -2.2443 O.3 1 LIG1 -0.4526 14 O -0.0135 -3.2890 -1.8474 O.3 1 LIG1 -0.3859 15 C 1.8746 -4.7978 -1.6299 C.ar 1 LIG1 -0.0143 16 O 3.9030 6.2483 -0.3691 O.3 1 LIG1 -0.4526 17 C 3.6743 6.4250 -1.7434 C.3 1 LIG1 0.2332 18 C 2.3578 -5.7705 -0.7284 C.ar 1 LIG1 -0.0109 19 C 2.0767 -4.9768 -3.0165 C.ar 1 LIG1 -0.0524 20 C 3.0301 -6.9119 -1.2075 C.ar 1 LIG1 0.1586 21 C 2.7484 -6.1179 -3.4964 C.ar 1 LIG1 -0.0162 22 O 3.4929 -7.8475 -0.3289 O.3 1 LIG1 -0.5033 23 C 3.2257 -7.0877 -2.5929 C.ar 1 LIG1 0.1582 24 O 3.8773 -8.1938 -3.0602 O.3 1 LIG1 -0.5033 25 H 0.4961 1.2491 -0.3172 H 1 LIG1 0.0328 26 H 1.2551 0.9425 1.2211 H 1 LIG1 0.0328 27 H 2.4600 0.3017 -1.5046 H 1 LIG1 0.0461 28 H 0.5742 -1.0148 -0.7480 H 1 LIG1 0.1223 29 H 3.5682 -0.4341 1.2549 H 1 LIG1 0.0245 30 H 4.2897 -0.8641 -0.2953 H 1 LIG1 0.0245 31 H 4.2357 0.8056 0.2000 H 1 LIG1 0.0245 32 H 1.7632 2.7864 -2.0438 H 1 LIG1 0.0658 33 H 2.6566 2.6072 2.1984 H 1 LIG1 0.0621 34 H 2.2764 -2.0531 -2.1874 H 1 LIG1 0.0453 35 H 3.0381 -2.6106 -0.7152 H 1 LIG1 0.0453 36 H 3.7581 4.8481 2.0682 H 1 LIG1 0.0655 37 H 0.8565 -3.7549 -0.0708 H 1 LIG1 0.0656 38 H -0.4832 -2.5894 -1.4216 H 1 LIG1 0.2103 39 H 4.6277 6.5335 -2.2615 H 1 LIG1 0.1166 40 H 3.0729 7.3208 -1.9016 H 1 LIG1 0.1166 41 H 2.2149 -5.6436 0.3349 H 1 LIG1 0.0659 42 H 1.7163 -4.2376 -3.7172 H 1 LIG1 0.0622 43 H 2.8952 -6.2437 -4.5591 H 1 LIG1 0.0655 44 H 3.9218 -8.5598 -0.7796 H 1 LIG1 0.2923 45 H 3.9510 -8.2103 -4.0021 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE PROTOKYLOL 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.3500 1.3826 -1.6343 C.3 1 LIG1 -0.0123 2 C 1.9654 -0.0241 -1.4871 C.3 1 LIG1 0.0089 3 C 1.9071 2.3995 -0.6526 C.ar 1 LIG1 -0.0422 4 N 1.2833 -0.9409 -2.4123 N.3 1 LIG1 -0.3104 5 C 3.4921 -0.0202 -1.7072 C.3 1 LIG1 -0.0494 6 C 2.7995 3.4034 -1.1014 C.ar 1 LIG1 -0.0129 7 C 1.5289 2.3408 0.7143 C.ar 1 LIG1 -0.0548 8 C 1.6846 -2.3555 -2.4008 C.3 1 LIG1 0.0264 9 C 3.2896 4.3190 -0.1559 C.ar 1 LIG1 0.1665 10 C 2.0361 3.2748 1.6460 C.ar 1 LIG1 -0.0159 11 C 1.4920 -3.0540 -1.0381 C.3 1 LIG1 0.0927 12 C 2.9209 4.2569 1.1721 C.ar 1 LIG1 0.1662 13 O 4.1472 5.3546 -0.3414 O.3 1 LIG1 -0.4526 14 O 0.1121 -3.0745 -0.7284 O.3 1 LIG1 -0.3859 15 C 2.0847 -4.4552 -1.0654 C.ar 1 LIG1 -0.0143 16 O 3.5353 5.2516 1.8615 O.3 1 LIG1 -0.4526 17 C 4.3097 5.9493 0.9204 C.3 1 LIG1 0.2332 18 C 3.3556 -4.6908 -0.4983 C.ar 1 LIG1 -0.0109 19 C 1.3858 -5.5251 -1.6677 C.ar 1 LIG1 -0.0524 20 C 3.9185 -5.9817 -0.5260 C.ar 1 LIG1 0.1586 21 C 1.9477 -6.8163 -1.6955 C.ar 1 LIG1 -0.0162 22 O 5.1471 -6.2000 0.0258 O.3 1 LIG1 -0.5033 23 C 3.2145 -7.0471 -1.1241 C.ar 1 LIG1 0.1582 24 O 3.7581 -8.3001 -1.1524 O.3 1 LIG1 -0.5033 25 H 1.4967 1.7474 -2.6522 H 1 LIG1 0.0328 26 H 0.2703 1.3321 -1.4859 H 1 LIG1 0.0328 27 H 1.7750 -0.3431 -0.4628 H 1 LIG1 0.0461 28 H 0.2792 -0.8693 -2.2832 H 1 LIG1 0.1223 29 H 3.7440 0.2636 -2.7295 H 1 LIG1 0.0245 30 H 3.9905 0.6806 -1.0378 H 1 LIG1 0.0245 31 H 3.9339 -0.9966 -1.5102 H 1 LIG1 0.0245 32 H 3.1013 3.4662 -2.1366 H 1 LIG1 0.0658 33 H 0.8467 1.5740 1.0513 H 1 LIG1 0.0621 34 H 1.1212 -2.8939 -3.1637 H 1 LIG1 0.0453 35 H 2.7282 -2.4405 -2.7032 H 1 LIG1 0.0453 36 H 1.7537 3.2354 2.6875 H 1 LIG1 0.0655 37 H 1.9993 -2.5016 -0.2475 H 1 LIG1 0.0656 38 H -0.1889 -2.1828 -0.6494 H 1 LIG1 0.2103 39 H 5.3601 5.9101 1.2104 H 1 LIG1 0.1166 40 H 3.9846 6.9894 0.8787 H 1 LIG1 0.1166 41 H 3.9042 -3.8803 -0.0406 H 1 LIG1 0.0659 42 H 0.4153 -5.3585 -2.1119 H 1 LIG1 0.0622 43 H 1.4024 -7.6261 -2.1577 H 1 LIG1 0.0655 44 H 5.4062 -7.1056 -0.0595 H 1 LIG1 0.2923 45 H 3.2016 -8.9361 -1.5752 H 1 LIG1 0.2923 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 5 1 7 2 27 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 4 28 1 12 5 29 1 13 5 30 1 14 5 31 1 15 6 9 ar 16 6 32 1 17 7 10 ar 18 7 33 1 19 8 11 1 20 8 34 1 21 8 35 1 22 9 12 ar 23 9 13 1 24 10 12 ar 25 10 36 1 26 11 14 1 27 11 15 1 28 11 37 1 29 12 16 1 30 13 17 1 31 14 38 1 32 15 18 ar 33 15 19 ar 34 16 17 1 35 17 39 1 36 17 40 1 37 18 20 ar 38 18 41 1 39 19 21 ar 40 19 42 1 41 20 22 1 42 20 23 ar 43 21 23 ar 44 21 43 1 45 22 44 1 46 23 24 1 47 24 45 1 @MOLECULE DRONABINOL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9095 1.6342 -0.1820 O.3 1 LIG1 -0.5063 2 C 1.0874 0.2871 -0.0447 C.ar 1 LIG1 0.1243 3 C 0.8835 -0.3721 1.1966 C.ar 1 LIG1 0.0428 4 C 1.4514 -0.4499 -1.1886 C.ar 1 LIG1 -0.0165 5 C 0.5242 0.3879 2.4759 C.3 1 LIG1 0.0158 6 C 0.9533 -1.7904 1.2396 C.ar 1 LIG1 0.1288 7 C 1.5922 -1.8483 -1.1216 C.ar 1 LIG1 -0.0404 8 C 0.4934 -0.5308 3.7134 C.3 1 LIG1 0.0091 9 C 1.3420 1.6297 2.8110 C.2 1 LIG1 -0.0770 10 O 0.6553 -2.5226 2.3690 O.3 1 LIG1 -0.4855 11 C 1.3338 -2.5122 0.0918 C.ar 1 LIG1 -0.0162 12 C 1.9868 -2.6374 -2.3554 C.3 1 LIG1 -0.0275 13 C -0.1326 -1.9090 3.3910 C.3 1 LIG1 0.1087 14 C -0.1235 0.2534 4.8898 C.3 1 LIG1 -0.0421 15 C 1.4198 2.1407 4.0553 C.2 1 LIG1 -0.0759 16 C 0.7668 -3.0782 -3.1771 C.3 1 LIG1 -0.0491 17 C -0.0141 -2.8768 4.5829 C.3 1 LIG1 -0.0249 18 C -1.6049 -1.8369 2.9289 C.3 1 LIG1 -0.0249 19 C 0.7395 1.4820 5.2524 C.3 1 LIG1 -0.0316 20 C 2.2289 3.3832 4.3686 C.3 1 LIG1 -0.0438 21 C 1.1571 -3.8781 -4.4283 C.3 1 LIG1 -0.0530 22 C -0.0625 -4.3192 -5.2504 C.3 1 LIG1 -0.0559 23 C 0.3271 -5.1177 -6.4992 C.3 1 LIG1 -0.0653 24 H -0.4854 0.7571 2.2912 H 1 LIG1 0.0398 25 H 1.5300 -0.7450 3.9834 H 1 LIG1 0.0348 26 H 1.0590 1.9411 -1.0630 H 1 LIG1 0.2921 27 H 1.6149 0.0586 -2.1278 H 1 LIG1 0.0657 28 H 1.8621 2.1288 2.0092 H 1 LIG1 0.0578 29 H 1.4050 -3.5890 0.1414 H 1 LIG1 0.0657 30 H 2.6515 -2.0285 -2.9697 H 1 LIG1 0.0313 31 H 2.5664 -3.5094 -2.0494 H 1 LIG1 0.0313 32 H -1.1286 0.5813 4.6224 H 1 LIG1 0.0272 33 H -0.2324 -0.3711 5.7755 H 1 LIG1 0.0272 34 H 0.1077 -3.6820 -2.5517 H 1 LIG1 0.0268 35 H 0.1924 -2.1993 -3.4732 H 1 LIG1 0.0268 36 H -0.3275 -3.8827 4.3014 H 1 LIG1 0.0268 37 H 1.0143 -2.9447 4.9391 H 1 LIG1 0.0268 38 H -0.6392 -2.5704 5.4212 H 1 LIG1 0.0268 39 H -1.9878 -2.8311 2.6971 H 1 LIG1 0.0268 40 H -2.2436 -1.4148 3.7047 H 1 LIG1 0.0268 41 H -1.7322 -1.2307 2.0326 H 1 LIG1 0.0268 42 H 0.1344 2.2183 5.7822 H 1 LIG1 0.0310 43 H 1.5269 1.1730 5.9407 H 1 LIG1 0.0310 44 H 2.6833 3.8016 3.4700 H 1 LIG1 0.0274 45 H 1.5910 4.1472 4.8135 H 1 LIG1 0.0274 46 H 3.0258 3.1471 5.0741 H 1 LIG1 0.0274 47 H 1.8164 -3.2746 -5.0535 H 1 LIG1 0.0265 48 H 1.7315 -4.7569 -4.1322 H 1 LIG1 0.0265 49 H -0.7233 -4.9249 -4.6291 H 1 LIG1 0.0263 50 H -0.6385 -3.4430 -5.5502 H 1 LIG1 0.0263 51 H -0.5581 -5.4162 -7.0611 H 1 LIG1 0.0230 52 H 0.9589 -4.5271 -7.1633 H 1 LIG1 0.0230 53 H 0.8732 -6.0232 -6.2335 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 ar 4 2 4 ar 5 3 5 1 6 3 6 ar 7 4 7 ar 8 4 27 1 9 5 8 1 10 5 9 1 11 5 24 1 12 6 10 1 13 6 11 ar 14 7 11 ar 15 7 12 1 16 8 13 1 17 8 14 1 18 8 25 1 19 9 15 2 20 9 28 1 21 10 13 1 22 11 29 1 23 12 16 1 24 12 30 1 25 12 31 1 26 13 17 1 27 13 18 1 28 14 19 1 29 14 32 1 30 14 33 1 31 15 19 1 32 15 20 1 33 16 21 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 22 1 48 21 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @MOLECULE DRONABINOL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.2383 1.3701 0.1778 O.3 1 LIG1 -0.5063 2 C 2.0403 0.0224 0.2559 C.ar 1 LIG1 0.1243 3 C 1.7471 -0.6508 1.4756 C.ar 1 LIG1 0.0428 4 C 2.1392 -0.7101 -0.9449 C.ar 1 LIG1 -0.0165 5 C 1.7257 -0.0166 2.8731 C.3 1 LIG1 0.0158 6 C 1.5231 -2.0468 1.4430 C.ar 1 LIG1 0.1288 7 C 1.9611 -2.1066 -0.9549 C.ar 1 LIG1 -0.0404 8 C 0.6655 -0.6432 3.8252 C.3 1 LIG1 0.0091 9 C 1.8781 1.4941 3.0292 C.2 1 LIG1 -0.0770 10 O 1.1453 -2.7157 2.5818 O.3 1 LIG1 -0.4855 11 C 1.6538 -2.7729 0.2450 C.ar 1 LIG1 -0.0162 12 C 2.0785 -2.8841 -2.2520 C.3 1 LIG1 -0.0275 13 C 0.1547 -2.0511 3.3702 C.3 1 LIG1 0.1087 14 C -0.4788 0.3451 4.1470 C.3 1 LIG1 -0.0421 15 C 1.1508 2.2573 3.8647 C.2 1 LIG1 -0.0759 16 C 0.7334 -2.9967 -2.9840 C.3 1 LIG1 -0.0491 17 C -0.0548 -2.9635 4.5920 C.3 1 LIG1 -0.0249 18 C -1.1563 -2.0208 2.5432 C.3 1 LIG1 -0.0249 19 C 0.0287 1.6804 4.7059 C.3 1 LIG1 -0.0316 20 C 1.4252 3.7351 4.0588 C.3 1 LIG1 -0.0438 21 C 0.8420 -3.7830 -4.2983 C.3 1 LIG1 -0.0530 22 C -0.5027 -3.8961 -5.0307 C.3 1 LIG1 -0.0559 23 C -0.3943 -4.6810 -6.3427 C.3 1 LIG1 -0.0653 24 H 2.6813 -0.3697 3.2643 H 1 LIG1 0.0398 25 H 1.1928 -0.7830 4.7708 H 1 LIG1 0.0348 26 H 2.4172 1.6696 -0.7002 H 1 LIG1 0.2921 27 H 2.3626 -0.1973 -1.8693 H 1 LIG1 0.0657 28 H 2.6977 1.9522 2.4972 H 1 LIG1 0.0578 29 H 1.4876 -3.8403 0.2459 H 1 LIG1 0.0657 30 H 2.8143 -2.3975 -2.8937 H 1 LIG1 0.0313 31 H 2.4711 -3.8786 -2.0359 H 1 LIG1 0.0313 32 H -1.0471 0.5565 3.2405 H 1 LIG1 0.0272 33 H -1.1782 -0.0986 4.8560 H 1 LIG1 0.0272 34 H 0.0051 -3.4802 -2.3314 H 1 LIG1 0.0268 35 H 0.3482 -1.9972 -3.1902 H 1 LIG1 0.0268 36 H -0.3905 -3.9563 4.2905 H 1 LIG1 0.0268 37 H 0.8700 -3.0918 5.1554 H 1 LIG1 0.0268 38 H -0.8032 -2.5544 5.2712 H 1 LIG1 0.0268 39 H -1.3951 -3.0122 2.1570 H 1 LIG1 0.0268 40 H -2.0073 -1.7016 3.1451 H 1 LIG1 0.0268 41 H -1.0895 -1.3471 1.6885 H 1 LIG1 0.0268 42 H -0.7974 2.3911 4.7484 H 1 LIG1 0.0310 43 H 0.3919 1.5542 5.7264 H 1 LIG1 0.0310 44 H 2.2480 4.0750 3.4290 H 1 LIG1 0.0274 45 H 0.5411 4.3207 3.8059 H 1 LIG1 0.0274 46 H 1.6861 3.9371 5.0978 H 1 LIG1 0.0274 47 H 1.5705 -3.2999 -4.9508 H 1 LIG1 0.0265 48 H 1.2274 -4.7824 -4.0921 H 1 LIG1 0.0265 49 H -1.2334 -4.3808 -4.3822 H 1 LIG1 0.0263 50 H -0.8904 -2.8986 -5.2407 H 1 LIG1 0.0263 51 H -1.3630 -4.7442 -6.8387 H 1 LIG1 0.0230 52 H 0.3016 -4.2021 -7.0321 H 1 LIG1 0.0230 53 H -0.0446 -5.6984 -6.1654 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 ar 4 2 4 ar 5 3 5 1 6 3 6 ar 7 4 7 ar 8 4 27 1 9 5 8 1 10 5 9 1 11 5 24 1 12 6 10 1 13 6 11 ar 14 7 11 ar 15 7 12 1 16 8 13 1 17 8 14 1 18 8 25 1 19 9 15 2 20 9 28 1 21 10 13 1 22 11 29 1 23 12 16 1 24 12 30 1 25 12 31 1 26 13 17 1 27 13 18 1 28 14 19 1 29 14 32 1 30 14 33 1 31 15 19 1 32 15 20 1 33 16 21 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 22 1 48 21 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @MOLECULE DRONABINOL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4672 1.7299 -0.1976 O.3 1 LIG1 -0.5063 2 C 0.7246 0.4020 -0.0127 C.ar 1 LIG1 0.1243 3 C 0.5001 -0.2423 1.2345 C.ar 1 LIG1 0.0428 4 C 1.2000 -0.3299 -1.1185 C.ar 1 LIG1 -0.0165 5 C 0.0428 0.5283 2.4844 C.3 1 LIG1 0.0158 6 C 0.6736 -1.6513 1.3106 C.ar 1 LIG1 0.1288 7 C 1.4393 -1.7117 -1.0115 C.ar 1 LIG1 -0.0404 8 C -0.0699 -0.3842 3.7405 C.3 1 LIG1 0.0091 9 C 0.8268 1.8084 2.7752 C.2 1 LIG1 -0.0770 10 O 0.3628 -2.3830 2.4342 O.3 1 LIG1 -0.4855 11 C 1.1668 -2.3669 0.2027 C.ar 1 LIG1 -0.0162 12 C 1.9549 -2.4943 -2.2041 C.3 1 LIG1 -0.0275 13 C -0.5582 -1.8088 3.3575 C.3 1 LIG1 0.1087 14 C 1.2614 -0.3905 4.5322 C.3 1 LIG1 -0.0421 15 C 1.5450 2.0441 3.8871 C.2 1 LIG1 -0.0759 16 C 0.8152 -3.0411 -3.0759 C.3 1 LIG1 -0.0491 17 C -0.5966 -2.7738 4.5600 C.3 1 LIG1 -0.0249 18 C -1.9747 -1.7920 2.7331 C.3 1 LIG1 -0.0249 19 C 1.6882 1.0116 4.9857 C.3 1 LIG1 -0.0316 20 C 2.2366 3.3690 4.1394 C.3 1 LIG1 -0.0438 21 C 1.3282 -3.8351 -4.2859 C.3 1 LIG1 -0.0530 22 C 0.1891 -4.3823 -5.1581 C.3 1 LIG1 -0.0559 23 C 0.7011 -5.1748 -6.3659 C.3 1 LIG1 -0.0653 24 H -0.9663 0.8680 2.2489 H 1 LIG1 0.0398 25 H -0.8134 0.0591 4.4050 H 1 LIG1 0.0348 26 H 0.6496 2.0248 -1.0765 H 1 LIG1 0.2921 27 H 1.3767 0.1703 -2.0597 H 1 LIG1 0.0657 28 H 0.7462 2.6015 2.0492 H 1 LIG1 0.0578 29 H 1.3124 -3.4344 0.2823 H 1 LIG1 0.0657 30 H 2.6047 -1.8504 -2.7983 H 1 LIG1 0.0313 31 H 2.5798 -3.3144 -1.8479 H 1 LIG1 0.0313 32 H 1.1938 -1.0114 5.4238 H 1 LIG1 0.0272 33 H 2.0484 -0.8239 3.9136 H 1 LIG1 0.0272 34 H 0.1701 -3.6793 -2.4705 H 1 LIG1 0.0268 35 H 0.1945 -2.2136 -3.4220 H 1 LIG1 0.0268 36 H -1.0389 -3.7308 4.2813 H 1 LIG1 0.0268 37 H 0.3993 -2.9994 4.9399 H 1 LIG1 0.0268 38 H -1.1884 -2.3646 5.3793 H 1 LIG1 0.0268 39 H -2.2965 -2.7985 2.4642 H 1 LIG1 0.0268 40 H -2.7063 -1.3910 3.4351 H 1 LIG1 0.0268 41 H -2.0349 -1.1922 1.8258 H 1 LIG1 0.0268 42 H 1.0820 1.3330 5.8333 H 1 LIG1 0.0310 43 H 2.7230 0.9837 5.3288 H 1 LIG1 0.0310 44 H 2.0848 4.0638 3.3128 H 1 LIG1 0.0274 45 H 1.8477 3.8306 5.0473 H 1 LIG1 0.0274 46 H 3.3093 3.2184 4.2626 H 1 LIG1 0.0274 47 H 1.9735 -3.1972 -4.8911 H 1 LIG1 0.0265 48 H 1.9490 -4.6626 -3.9398 H 1 LIG1 0.0265 49 H -0.4573 -5.0227 -4.5568 H 1 LIG1 0.0263 50 H -0.4329 -3.5576 -5.5079 H 1 LIG1 0.0263 51 H -0.1292 -5.5497 -6.9647 H 1 LIG1 0.0230 52 H 1.3219 -4.5526 -7.0110 H 1 LIG1 0.0230 53 H 1.2973 -6.0317 -6.0509 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 ar 4 2 4 ar 5 3 5 1 6 3 6 ar 7 4 7 ar 8 4 27 1 9 5 8 1 10 5 9 1 11 5 24 1 12 6 10 1 13 6 11 ar 14 7 11 ar 15 7 12 1 16 8 13 1 17 8 14 1 18 8 25 1 19 9 15 2 20 9 28 1 21 10 13 1 22 11 29 1 23 12 16 1 24 12 30 1 25 12 31 1 26 13 17 1 27 13 18 1 28 14 19 1 29 14 32 1 30 14 33 1 31 15 19 1 32 15 20 1 33 16 21 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 22 1 48 21 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @MOLECULE DRONABINOL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.3697 0.2535 0.7064 O.3 1 LIG1 -0.5063 2 C 2.4167 -0.7101 0.5381 C.ar 1 LIG1 0.1243 3 C 1.3868 -0.9195 1.4935 C.ar 1 LIG1 0.0428 4 C 2.4989 -1.5257 -0.6075 C.ar 1 LIG1 -0.0165 5 C 1.2318 -0.0368 2.7345 C.3 1 LIG1 0.0158 6 C 0.5082 -2.0230 1.3242 C.ar 1 LIG1 0.1288 7 C 1.5800 -2.5727 -0.8057 C.ar 1 LIG1 -0.0404 8 C -0.0394 -0.3750 3.5384 C.3 1 LIG1 0.0091 9 C 1.2962 1.4733 2.5379 C.2 1 LIG1 -0.0770 10 O -0.4453 -2.3731 2.2563 O.3 1 LIG1 -0.4855 11 C 0.5926 -2.8196 0.1660 C.ar 1 LIG1 -0.0162 12 C 1.6654 -3.4411 -2.0465 C.3 1 LIG1 -0.0275 13 C -0.2943 -1.9004 3.5963 C.3 1 LIG1 0.1087 14 C 0.0223 0.3697 4.8879 C.3 1 LIG1 -0.0421 15 C 0.7833 2.3492 3.4241 C.2 1 LIG1 -0.0759 16 C 0.8221 -2.8843 -3.2025 C.3 1 LIG1 -0.0491 17 C 0.8274 -2.6980 4.2977 C.3 1 LIG1 -0.0249 18 C -1.6466 -2.2232 4.2585 C.3 1 LIG1 -0.0249 19 C 0.0383 1.8999 4.6782 C.3 1 LIG1 -0.0316 20 C 0.8663 3.8482 3.2181 C.3 1 LIG1 -0.0438 21 C 0.9020 -3.7567 -4.4635 C.3 1 LIG1 -0.0530 22 C 0.0587 -3.2006 -5.6198 C.3 1 LIG1 -0.0559 23 C 0.1385 -4.0714 -6.8785 C.3 1 LIG1 -0.0653 24 H 2.1036 -0.2788 3.3436 H 1 LIG1 0.0398 25 H -0.8892 0.0350 2.9880 H 1 LIG1 0.0348 26 H 4.0054 0.2738 0.0077 H 1 LIG1 0.2921 27 H 3.2759 -1.3518 -1.3377 H 1 LIG1 0.0657 28 H 1.7934 1.8521 1.6594 H 1 LIG1 0.0578 29 H -0.0979 -3.6400 0.0349 H 1 LIG1 0.0657 30 H 2.7093 -3.5249 -2.3517 H 1 LIG1 0.0313 31 H 1.3378 -4.4513 -1.7976 H 1 LIG1 0.0313 32 H -0.8214 0.1131 5.5271 H 1 LIG1 0.0272 33 H 0.9189 0.0678 5.4304 H 1 LIG1 0.0272 34 H -0.2181 -2.8009 -2.8846 H 1 LIG1 0.0268 35 H 1.1549 -1.8729 -3.4396 H 1 LIG1 0.0268 36 H 0.6059 -3.7656 4.2921 H 1 LIG1 0.0268 37 H 1.7951 -2.5719 3.8134 H 1 LIG1 0.0268 38 H 0.9385 -2.3941 5.3385 H 1 LIG1 0.0268 39 H -1.8820 -3.2842 4.1682 H 1 LIG1 0.0268 40 H -1.6475 -1.9852 5.3219 H 1 LIG1 0.0268 41 H -2.4608 -1.6689 3.7906 H 1 LIG1 0.0268 42 H -0.9882 2.2573 4.5886 H 1 LIG1 0.0310 43 H 0.4634 2.3910 5.5541 H 1 LIG1 0.0310 44 H 1.4124 4.0971 2.3077 H 1 LIG1 0.0274 45 H -0.1340 4.2750 3.1418 H 1 LIG1 0.0274 46 H 1.3771 4.3175 4.0591 H 1 LIG1 0.0274 47 H 1.9421 -3.8404 -4.7812 H 1 LIG1 0.0265 48 H 0.5694 -4.7681 -4.2263 H 1 LIG1 0.0265 49 H -0.9827 -3.1175 -5.3067 H 1 LIG1 0.0263 50 H 0.3896 -2.1899 -5.8614 H 1 LIG1 0.0263 51 H -0.4694 -3.6517 -7.6803 H 1 LIG1 0.0230 52 H 1.1637 -4.1452 -7.2423 H 1 LIG1 0.0230 53 H -0.2218 -5.0816 -6.6822 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 26 1 3 2 3 ar 4 2 4 ar 5 3 5 1 6 3 6 ar 7 4 7 ar 8 4 27 1 9 5 8 1 10 5 9 1 11 5 24 1 12 6 10 1 13 6 11 ar 14 7 11 ar 15 7 12 1 16 8 13 1 17 8 14 1 18 8 25 1 19 9 15 2 20 9 28 1 21 10 13 1 22 11 29 1 23 12 16 1 24 12 30 1 25 12 31 1 26 13 17 1 27 13 18 1 28 14 19 1 29 14 32 1 30 14 33 1 31 15 19 1 32 15 20 1 33 16 21 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 22 1 48 21 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @MOLECULE CEFDITOREN PIVOXIL 69 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -2.0987 0.1105 -0.0070 C.2 1 LIG1 0.3567 2 O -1.3101 0.4707 1.0393 O.3 1 LIG1 -0.4230 3 O -1.8488 -0.8370 -0.7561 O.2 1 LIG1 -0.2434 4 C -3.2940 1.0087 -0.1297 C.2 1 LIG1 0.1262 5 C -0.1706 -0.3106 1.2367 C.3 1 LIG1 0.2391 6 N -3.1655 2.3375 0.3099 N.am 1 LIG1 -0.2487 7 C -4.4815 0.6068 -0.6776 C.2 1 LIG1 -0.0091 8 O 0.5650 0.1204 2.3406 O.3 1 LIG1 -0.4269 9 C -4.1822 3.3411 0.6431 C.3 1 LIG1 0.1043 10 C -2.1679 3.2833 0.1596 C.2 1 LIG1 0.2440 11 C -4.6615 -0.6857 -1.3217 C.2 1 LIG1 -0.0547 12 C -5.7294 1.4910 -0.6483 C.3 1 LIG1 0.0226 13 C 1.3169 1.2391 2.1568 C.2 1 LIG1 0.3152 14 C -3.0712 4.3982 0.6827 C.3 1 LIG1 0.1286 15 S -5.4210 3.2733 -0.6984 S.3 1 LIG1 -0.1308 16 O -1.0406 3.2116 -0.2798 O.2 1 LIG1 -0.2731 17 C -4.2833 -1.0041 -2.5775 C.2 1 LIG1 -0.0459 18 C 2.0310 1.6924 3.4499 C.3 1 LIG1 0.0595 19 O 1.4438 1.8545 1.0951 O.2 1 LIG1 -0.2502 20 N -3.2554 5.4458 -0.3104 N.am 1 LIG1 -0.2963 21 C -3.6610 -0.2522 -3.6359 C.ar 1 LIG1 0.0346 22 C 2.8725 2.9616 3.1895 C.3 1 LIG1 -0.0499 23 C 0.9760 2.0070 4.5310 C.3 1 LIG1 -0.0499 24 C 2.9638 0.5670 3.9440 C.3 1 LIG1 -0.0499 25 C -3.9531 6.5788 -0.1324 C.2 1 LIG1 0.2684 26 C -3.1091 -0.7791 -4.7842 C.ar 1 LIG1 0.0525 27 S -3.4781 1.4909 -3.5867 S.2 1 LIG1 -0.0758 28 C -4.1736 7.3743 -1.4261 C.2 1 LIG1 0.1897 29 O -4.4120 6.9165 0.9594 O.2 1 LIG1 -0.2683 30 C -3.0484 -2.2234 -5.1817 C.3 1 LIG1 -0.0213 31 N -2.5577 0.1845 -5.6360 N.ar 1 LIG1 -0.2520 32 C -2.6768 1.4156 -5.1424 C.ar 1 LIG1 0.0655 33 N -4.5846 8.5782 -1.5310 N.2 1 LIG1 -0.0779 34 C -3.9276 6.6113 -2.6759 C.ar 1 LIG1 0.1067 35 O -4.7817 9.2382 -0.3101 O.2 1 LIG1 -0.3964 36 C -4.9757 6.1654 -3.4472 C.ar 1 LIG1 0.0067 37 N -2.6745 6.2447 -3.1851 N.ar 1 LIG1 -0.2233 38 C -5.2411 10.5469 -0.5935 C.3 1 LIG1 0.1072 39 S -4.4288 5.2551 -4.8297 S.2 1 LIG1 -0.0604 40 C -2.7751 5.5345 -4.3085 C.ar 1 LIG1 0.1562 41 N -1.6957 5.0421 -5.0195 N.pl3 1 LIG1 -0.3375 42 H -4.6464 3.1775 1.6168 H 1 LIG1 0.0644 43 H -0.4790 -1.3374 1.4396 H 1 LIG1 0.1168 44 H 0.4529 -0.3168 0.3392 H 1 LIG1 0.1168 45 H -5.1354 -1.4607 -0.7374 H 1 LIG1 0.0621 46 H -6.3825 1.2379 -1.4842 H 1 LIG1 0.0426 47 H -6.2826 1.2655 0.2636 H 1 LIG1 0.0426 48 H -2.8375 4.7503 1.6886 H 1 LIG1 0.0622 49 H -4.5020 -2.0245 -2.8556 H 1 LIG1 0.0629 50 H -2.8941 5.2568 -1.2357 H 1 LIG1 0.1499 51 H 3.3793 3.2920 4.0968 H 1 LIG1 0.0240 52 H 3.6418 2.7871 2.4358 H 1 LIG1 0.0240 53 H 2.2536 3.7916 2.8454 H 1 LIG1 0.0240 54 H 1.4460 2.3731 5.4444 H 1 LIG1 0.0240 55 H 0.2766 2.7741 4.1950 H 1 LIG1 0.0240 56 H 0.3930 1.1256 4.8016 H 1 LIG1 0.0240 57 H 3.5127 0.8745 4.8347 H 1 LIG1 0.0240 58 H 2.4113 -0.3368 4.2045 H 1 LIG1 0.0240 59 H 3.6999 0.2967 3.1856 H 1 LIG1 0.0240 60 H -2.4927 -2.3647 -6.1093 H 1 LIG1 0.0293 61 H -2.5585 -2.8217 -4.4132 H 1 LIG1 0.0293 62 H -4.0479 -2.6310 -5.3331 H 1 LIG1 0.0293 63 H -2.2958 2.2674 -5.6854 H 1 LIG1 0.0907 64 H -6.0337 6.3048 -3.2791 H 1 LIG1 0.0716 65 H -5.4035 11.0856 0.3399 H 1 LIG1 0.0687 66 H -4.5101 11.1060 -1.1800 H 1 LIG1 0.0687 67 H -6.1870 10.5264 -1.1372 H 1 LIG1 0.0687 68 H -0.7578 5.3262 -4.7754 H 1 LIG1 0.1442 69 H -1.8241 4.6699 -5.9491 H 1 LIG1 0.1442 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 43 1 9 5 44 1 10 6 9 1 11 6 10 am 12 7 11 1 13 7 12 1 14 8 13 1 15 9 14 1 16 9 15 1 17 9 42 1 18 10 14 1 19 10 16 2 20 11 17 2 21 11 45 1 22 12 15 1 23 12 46 1 24 12 47 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 48 1 29 17 21 1 30 17 49 1 31 18 22 1 32 18 23 1 33 18 24 1 34 20 25 am 35 20 50 1 36 21 26 ar 37 21 27 ar 38 22 51 1 39 22 52 1 40 22 53 1 41 23 54 1 42 23 55 1 43 23 56 1 44 24 57 1 45 24 58 1 46 24 59 1 47 25 28 1 48 25 29 2 49 26 30 1 50 26 31 ar 51 27 32 ar 52 28 33 2 53 28 34 1 54 30 60 1 55 30 61 1 56 30 62 1 57 31 32 ar 58 32 63 1 59 33 35 1 60 34 36 ar 61 34 37 ar 62 35 38 1 63 36 39 ar 64 36 64 1 65 37 40 ar 66 38 65 1 67 38 66 1 68 38 67 1 69 39 40 ar 70 40 41 1 71 41 68 1 72 41 69 1 @MOLECULE CEFDITOREN PIVOXIL 69 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -2.7263 0.0857 0.1569 C.2 1 LIG1 0.3567 2 O -1.7071 0.8768 -0.2696 O.3 1 LIG1 -0.4230 3 O -2.6037 -1.0438 0.6364 O.2 1 LIG1 -0.2434 4 C -4.0343 0.7788 -0.0126 C.2 1 LIG1 0.1262 5 C -0.4001 0.4549 -0.0005 C.3 1 LIG1 0.2391 6 N -4.0975 2.1313 0.3379 N.am 1 LIG1 -0.2487 7 C -5.1581 0.1537 -0.4716 C.2 1 LIG1 -0.0091 8 O 0.2767 1.3547 0.8278 O.3 1 LIG1 -0.4269 9 C -5.0306 3.1728 -0.0833 C.3 1 LIG1 0.1043 10 C -3.5072 2.9168 1.3069 C.2 1 LIG1 0.2440 11 C -5.1624 -1.2468 -0.8762 C.2 1 LIG1 -0.0547 12 C -6.4681 0.9117 -0.7132 C.3 1 LIG1 0.0226 13 C 0.6126 2.5488 0.2635 C.2 1 LIG1 0.3152 14 C -4.3791 4.1161 0.9351 C.3 1 LIG1 0.1286 15 S -6.6829 2.4680 0.2038 S.3 1 LIG1 -0.1308 16 O -2.6450 2.6829 2.1259 O.2 1 LIG1 -0.2731 17 C -4.5022 -1.7824 -1.9241 C.2 1 LIG1 -0.0459 18 C 1.3510 3.4909 1.2411 C.3 1 LIG1 0.0595 19 O 0.3791 2.8816 -0.9009 O.2 1 LIG1 -0.2502 20 N -3.6075 5.1688 0.2906 N.am 1 LIG1 -0.2963 21 C -3.6898 -1.2053 -2.9596 C.ar 1 LIG1 0.0346 22 C 1.7238 4.8165 0.5401 C.3 1 LIG1 -0.0499 23 C 0.4392 3.8085 2.4431 C.3 1 LIG1 -0.0499 24 C 2.6418 2.8048 1.7341 C.3 1 LIG1 -0.0499 25 C -4.1240 6.2994 -0.2160 C.2 1 LIG1 0.2684 26 C -2.6908 -1.8479 -3.6578 C.ar 1 LIG1 0.0525 27 S -3.8300 0.4730 -3.4422 S.2 1 LIG1 -0.0758 28 C -3.1117 7.1289 -1.0036 C.2 1 LIG1 0.1897 29 O -5.3031 6.6297 -0.0839 O.2 1 LIG1 -0.2683 30 C -2.2526 -3.2730 -3.5047 C.3 1 LIG1 -0.0213 31 N -2.0462 -1.0302 -4.5923 N.ar 1 LIG1 -0.2520 32 C -2.5384 0.2076 -4.5974 C.ar 1 LIG1 0.0655 33 N -3.0637 8.4047 -1.0410 N.2 1 LIG1 -0.0779 34 C -2.1143 6.3358 -1.7820 C.ar 1 LIG1 0.1067 35 O -4.0122 9.0433 -0.2280 O.2 1 LIG1 -0.3964 36 C -0.8293 6.7943 -1.9743 C.ar 1 LIG1 0.0067 37 N -2.3472 5.1081 -2.4224 N.ar 1 LIG1 -0.2233 38 C -3.8513 10.4405 -0.3892 C.3 1 LIG1 0.1072 39 S 0.1303 5.6963 -2.9305 S.2 1 LIG1 -0.0604 40 C -1.2691 4.6446 -3.0517 C.ar 1 LIG1 0.1562 41 N -1.2241 3.4457 -3.7397 N.pl3 1 LIG1 -0.3375 42 H -4.9008 3.4708 -1.1258 H 1 LIG1 0.0644 43 H -0.3496 -0.5180 0.4891 H 1 LIG1 0.1168 44 H 0.1275 0.3530 -0.9505 H 1 LIG1 0.1168 45 H -5.7364 -1.9252 -0.2621 H 1 LIG1 0.0621 46 H -6.5280 1.1403 -1.7775 H 1 LIG1 0.0426 47 H -7.3135 0.2621 -0.4847 H 1 LIG1 0.0426 48 H -5.0617 4.4574 1.7147 H 1 LIG1 0.0622 49 H -4.6219 -2.8510 -2.0279 H 1 LIG1 0.0629 50 H -2.6270 4.9816 0.1355 H 1 LIG1 0.1499 51 H 2.2562 5.4849 1.2174 H 1 LIG1 0.0240 52 H 2.3699 4.6495 -0.3231 H 1 LIG1 0.0240 53 H 0.8378 5.3496 0.1925 H 1 LIG1 0.0240 54 H 0.9417 4.4640 3.1550 H 1 LIG1 0.0240 55 H -0.4731 4.3153 2.1263 H 1 LIG1 0.0240 56 H 0.1472 2.9084 2.9860 H 1 LIG1 0.0240 57 H 3.2117 3.4640 2.3899 H 1 LIG1 0.0240 58 H 2.4304 1.8960 2.2992 H 1 LIG1 0.0240 59 H 3.2927 2.5325 0.9020 H 1 LIG1 0.0240 60 H -1.3675 -3.4905 -4.1034 H 1 LIG1 0.0293 61 H -2.0086 -3.4991 -2.4665 H 1 LIG1 0.0293 62 H -3.0383 -3.9605 -3.8181 H 1 LIG1 0.0293 63 H -2.1422 0.9555 -5.2683 H 1 LIG1 0.0907 64 H -0.3862 7.7092 -1.6087 H 1 LIG1 0.0716 65 H -4.5772 10.9646 0.2323 H 1 LIG1 0.0687 66 H -2.8544 10.7632 -0.0845 H 1 LIG1 0.0687 67 H -4.0176 10.7421 -1.4247 H 1 LIG1 0.0687 68 H -1.9703 2.7787 -3.6104 H 1 LIG1 0.1442 69 H -0.3284 3.0621 -4.0049 H 1 LIG1 0.1442 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 43 1 9 5 44 1 10 6 9 1 11 6 10 am 12 7 11 1 13 7 12 1 14 8 13 1 15 9 14 1 16 9 15 1 17 9 42 1 18 10 14 1 19 10 16 2 20 11 17 2 21 11 45 1 22 12 15 1 23 12 46 1 24 12 47 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 48 1 29 17 21 1 30 17 49 1 31 18 22 1 32 18 23 1 33 18 24 1 34 20 25 am 35 20 50 1 36 21 26 ar 37 21 27 ar 38 22 51 1 39 22 52 1 40 22 53 1 41 23 54 1 42 23 55 1 43 23 56 1 44 24 57 1 45 24 58 1 46 24 59 1 47 25 28 1 48 25 29 2 49 26 30 1 50 26 31 ar 51 27 32 ar 52 28 33 2 53 28 34 1 54 30 60 1 55 30 61 1 56 30 62 1 57 31 32 ar 58 32 63 1 59 33 35 1 60 34 36 ar 61 34 37 ar 62 35 38 1 63 36 39 ar 64 36 64 1 65 37 40 ar 66 38 65 1 67 38 66 1 68 38 67 1 69 39 40 ar 70 40 41 1 71 41 68 1 72 41 69 1 @MOLECULE CEFDITOREN PIVOXIL 69 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.6772 -0.1526 -1.1660 C.2 1 LIG1 0.3567 2 O -1.9346 0.7309 -0.1692 O.3 1 LIG1 -0.4230 3 O -1.2986 -1.3154 -1.0053 O.2 1 LIG1 -0.2434 4 C -1.8966 0.4801 -2.4990 C.2 1 LIG1 0.1262 5 C -1.5704 0.3657 1.1293 C.3 1 LIG1 0.2391 6 N -1.5185 1.8176 -2.6482 N.am 1 LIG1 -0.2487 7 C -2.4594 -0.1732 -3.5584 C.2 1 LIG1 -0.0091 8 O -0.9222 1.4144 1.7843 O.3 1 LIG1 -0.4269 9 C -2.0210 2.8345 -3.5711 C.3 1 LIG1 0.1043 10 C -0.5053 2.6173 -2.1548 C.2 1 LIG1 0.2440 11 C -2.9505 -1.5425 -3.4609 C.2 1 LIG1 -0.0547 12 C -2.7509 0.5304 -4.8897 C.3 1 LIG1 0.0226 13 C -1.6985 2.4801 2.1251 C.2 1 LIG1 0.3152 14 C -0.9640 3.8002 -3.0164 C.3 1 LIG1 0.1286 15 S -1.8459 2.0765 -5.2146 S.3 1 LIG1 -0.1308 16 O 0.3797 2.4092 -1.3527 O.2 1 LIG1 -0.2731 17 C -3.9704 -1.9725 -2.6882 C.2 1 LIG1 -0.0459 18 C -0.8777 3.6437 2.7256 C.3 1 LIG1 0.0595 19 O -2.9225 2.5526 1.9852 O.2 1 LIG1 -0.2502 20 N -1.4948 4.9423 -2.2553 N.am 1 LIG1 -0.2963 21 C -4.8835 -1.2819 -1.8188 C.ar 1 LIG1 0.0346 22 C -1.8034 4.8178 3.1130 C.3 1 LIG1 -0.0499 23 C -0.1374 3.1550 3.9877 C.3 1 LIG1 -0.0499 24 C 0.1454 4.1382 1.6816 C.3 1 LIG1 -0.0499 25 C -2.4348 4.9610 -1.2842 C.2 1 LIG1 0.2684 26 C -5.5037 -1.8125 -0.7090 C.ar 1 LIG1 0.0525 27 S -5.2789 0.4130 -2.0232 S.2 1 LIG1 -0.0758 28 C -2.6116 6.3269 -0.6055 C.2 1 LIG1 0.1897 29 O -3.0698 3.9641 -0.9383 O.2 1 LIG1 -0.2683 30 C -5.3884 -3.2148 -0.1928 C.3 1 LIG1 -0.0213 31 N -6.3025 -0.8927 -0.0208 N.ar 1 LIG1 -0.2520 32 C -6.2812 0.3122 -0.5891 C.ar 1 LIG1 0.0655 33 N -3.5511 6.6772 0.1857 N.2 1 LIG1 -0.0779 34 C -1.5235 7.3059 -0.8506 C.ar 1 LIG1 0.1067 35 O -4.5461 5.7104 0.3860 O.2 1 LIG1 -0.3964 36 C -0.6861 7.6894 0.1714 C.ar 1 LIG1 0.0067 37 N -1.2311 7.9370 -2.0675 N.ar 1 LIG1 -0.2233 38 C -5.4155 6.1846 1.3969 C.3 1 LIG1 0.1072 39 S 0.5078 8.8429 -0.3587 S.2 1 LIG1 -0.0604 40 C -0.1929 8.7673 -1.9676 C.ar 1 LIG1 0.1562 41 N 0.3130 9.5141 -3.0162 N.pl3 1 LIG1 -0.3375 42 H -3.0571 3.1210 -3.3859 H 1 LIG1 0.0644 43 H -2.4625 0.0590 1.6783 H 1 LIG1 0.1168 44 H -0.8686 -0.4692 1.1470 H 1 LIG1 0.1168 45 H -2.4351 -2.2862 -4.0509 H 1 LIG1 0.0621 46 H -2.5587 -0.1569 -5.7141 H 1 LIG1 0.0426 47 H -3.8167 0.7586 -4.9155 H 1 LIG1 0.0426 48 H -0.2441 4.0983 -3.7790 H 1 LIG1 0.0622 49 H -4.1593 -3.0346 -2.7435 H 1 LIG1 0.0629 50 H -1.0577 5.8306 -2.4604 H 1 LIG1 0.1499 51 H -1.2339 5.6532 3.5212 H 1 LIG1 0.0240 52 H -2.3554 5.1939 2.2522 H 1 LIG1 0.0240 53 H -2.5331 4.5229 3.8684 H 1 LIG1 0.0240 54 H 0.4164 3.9684 4.4578 H 1 LIG1 0.0240 55 H -0.8322 2.7622 4.7314 H 1 LIG1 0.0240 56 H 0.5821 2.3675 3.7599 H 1 LIG1 0.0240 57 H 0.7102 4.9923 2.0563 H 1 LIG1 0.0240 58 H 0.8684 3.3642 1.4207 H 1 LIG1 0.0240 59 H -0.3432 4.4521 0.7593 H 1 LIG1 0.0240 60 H -5.9054 -3.3390 0.7593 H 1 LIG1 0.0293 61 H -5.8188 -3.9280 -0.8958 H 1 LIG1 0.0293 62 H -4.3453 -3.4907 -0.0369 H 1 LIG1 0.0293 63 H -6.8457 1.1315 -0.1690 H 1 LIG1 0.0907 64 H -0.6973 7.3611 1.2008 H 1 LIG1 0.0716 65 H -6.2015 5.4505 1.5738 H 1 LIG1 0.0687 66 H -4.8830 6.3372 2.3371 H 1 LIG1 0.0687 67 H -5.8912 7.1222 1.1048 H 1 LIG1 0.0687 68 H -0.1360 9.5151 -3.9207 H 1 LIG1 0.1442 69 H 1.0615 10.1772 -2.8753 H 1 LIG1 0.1442 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 43 1 9 5 44 1 10 6 9 1 11 6 10 am 12 7 11 1 13 7 12 1 14 8 13 1 15 9 14 1 16 9 15 1 17 9 42 1 18 10 14 1 19 10 16 2 20 11 17 2 21 11 45 1 22 12 15 1 23 12 46 1 24 12 47 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 48 1 29 17 21 1 30 17 49 1 31 18 22 1 32 18 23 1 33 18 24 1 34 20 25 am 35 20 50 1 36 21 26 ar 37 21 27 ar 38 22 51 1 39 22 52 1 40 22 53 1 41 23 54 1 42 23 55 1 43 23 56 1 44 24 57 1 45 24 58 1 46 24 59 1 47 25 28 1 48 25 29 2 49 26 30 1 50 26 31 ar 51 27 32 ar 52 28 33 2 53 28 34 1 54 30 60 1 55 30 61 1 56 30 62 1 57 31 32 ar 58 32 63 1 59 33 35 1 60 34 36 ar 61 34 37 ar 62 35 38 1 63 36 39 ar 64 36 64 1 65 37 40 ar 66 38 65 1 67 38 66 1 68 38 67 1 69 39 40 ar 70 40 41 1 71 41 68 1 72 41 69 1 @MOLECULE CEFDITOREN PIVOXIL 69 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -2.3515 0.2960 -0.8501 C.2 1 LIG1 0.3567 2 O -2.8375 -0.1202 0.3481 O.3 1 LIG1 -0.4230 3 O -1.2855 -0.0747 -1.3461 O.2 1 LIG1 -0.2434 4 C -3.2312 1.3080 -1.5017 C.2 1 LIG1 0.1262 5 C -1.9313 -0.7301 1.2200 C.3 1 LIG1 0.2391 6 N -2.5932 2.4336 -2.0457 N.am 1 LIG1 -0.2487 7 C -4.5962 1.2159 -1.5461 C.2 1 LIG1 -0.0091 8 O -1.4288 0.1866 2.1488 O.3 1 LIG1 -0.4269 9 C -3.1085 3.4780 -2.9384 C.3 1 LIG1 0.1043 10 C -1.4331 3.1287 -1.7481 C.2 1 LIG1 0.2440 11 C -5.3332 0.0728 -1.0197 C.2 1 LIG1 -0.0547 12 C -5.4534 2.2678 -2.2526 C.3 1 LIG1 0.0226 13 C -0.2112 0.7303 1.8818 C.2 1 LIG1 0.3152 14 C -1.8182 4.2742 -2.6960 C.3 1 LIG1 0.1286 15 S -4.7513 3.9382 -2.2946 S.3 1 LIG1 -0.1308 16 O -0.5150 2.9000 -0.9898 O.2 1 LIG1 -0.2731 17 C -5.2878 -1.1958 -1.4765 C.2 1 LIG1 -0.0459 18 C 0.1372 1.8929 2.8379 C.3 1 LIG1 0.0595 19 O 0.5615 0.3706 0.9904 O.2 1 LIG1 -0.2502 20 N -2.0111 5.6092 -2.1032 N.am 1 LIG1 -0.2963 21 C -4.6138 -1.8046 -2.5893 C.ar 1 LIG1 0.0346 22 C -0.9419 2.9908 2.7204 C.3 1 LIG1 -0.0499 23 C 0.1910 1.3676 4.2872 C.3 1 LIG1 -0.0499 24 C 1.5080 2.5039 2.4722 C.3 1 LIG1 -0.0499 25 C -2.3547 5.9741 -0.8477 C.2 1 LIG1 0.2684 26 C -4.2335 -3.1254 -2.6836 C.ar 1 LIG1 0.0525 27 S -4.1193 -0.8933 -4.0006 S.2 1 LIG1 -0.0758 28 C -2.4280 7.4901 -0.6541 C.2 1 LIG1 0.1897 29 O -2.6031 5.1845 0.0647 O.2 1 LIG1 -0.2683 30 C -4.4537 -4.2051 -1.6676 C.3 1 LIG1 -0.0213 31 N -3.5674 -3.4319 -3.8752 N.ar 1 LIG1 -0.2520 32 C -3.4345 -2.3651 -4.6622 C.ar 1 LIG1 0.0655 33 N -3.2268 8.1058 0.1308 N.2 1 LIG1 -0.0779 34 C -1.4756 8.2891 -1.4781 C.ar 1 LIG1 0.1067 35 O -4.1318 7.2775 0.8111 O.2 1 LIG1 -0.3964 36 C -1.8445 9.5046 -2.0116 C.ar 1 LIG1 0.0067 37 N -0.1433 7.9569 -1.7676 N.ar 1 LIG1 -0.2233 38 C -4.9319 8.0986 1.6414 C.3 1 LIG1 0.1072 39 S -0.5529 10.2529 -2.9120 S.2 1 LIG1 -0.0604 40 C 0.4640 8.8795 -2.5130 C.ar 1 LIG1 0.1562 41 N 1.7742 8.7937 -2.9484 N.pl3 1 LIG1 -0.3375 42 H -3.1917 3.1402 -3.9727 H 1 LIG1 0.0644 43 H -2.5085 -1.4546 1.7942 H 1 LIG1 0.1168 44 H -1.1530 -1.3018 0.7095 H 1 LIG1 0.1168 45 H -5.9633 0.2596 -0.1624 H 1 LIG1 0.0621 46 H -5.6167 1.9390 -3.2791 H 1 LIG1 0.0426 47 H -6.4340 2.3229 -1.7790 H 1 LIG1 0.0426 48 H -1.2035 4.3117 -3.5959 H 1 LIG1 0.0622 49 H -5.8949 -1.8934 -0.9181 H 1 LIG1 0.0629 50 H -1.8338 6.3731 -2.7392 H 1 LIG1 0.1499 51 H -0.7017 3.8481 3.3499 H 1 LIG1 0.0240 52 H -1.0315 3.3565 1.6966 H 1 LIG1 0.0240 53 H -1.9256 2.6336 3.0275 H 1 LIG1 0.0240 54 H 0.4712 2.1601 4.9819 H 1 LIG1 0.0240 55 H -0.7736 0.9788 4.6163 H 1 LIG1 0.0240 56 H 0.9237 0.5666 4.3947 H 1 LIG1 0.0240 57 H 1.7614 3.3306 3.1367 H 1 LIG1 0.0240 58 H 2.3108 1.7693 2.5499 H 1 LIG1 0.0240 59 H 1.5137 2.8954 1.4536 H 1 LIG1 0.0240 60 H -3.9552 -5.1332 -1.9495 H 1 LIG1 0.0293 61 H -4.0677 -3.9102 -0.6916 H 1 LIG1 0.0293 62 H -5.5152 -4.4243 -1.5523 H 1 LIG1 0.0293 63 H -2.9374 -2.4427 -5.6178 H 1 LIG1 0.0907 64 H -2.7986 10.0052 -1.9320 H 1 LIG1 0.0716 65 H -5.6468 7.4803 2.1840 H 1 LIG1 0.0687 66 H -4.3251 8.6315 2.3754 H 1 LIG1 0.0687 67 H -5.4955 8.8265 1.0555 H 1 LIG1 0.0687 68 H 2.3702 8.0308 -2.6615 H 1 LIG1 0.1442 69 H 2.2085 9.5481 -3.4601 H 1 LIG1 0.1442 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 43 1 9 5 44 1 10 6 9 1 11 6 10 am 12 7 11 1 13 7 12 1 14 8 13 1 15 9 14 1 16 9 15 1 17 9 42 1 18 10 14 1 19 10 16 2 20 11 17 2 21 11 45 1 22 12 15 1 23 12 46 1 24 12 47 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 48 1 29 17 21 1 30 17 49 1 31 18 22 1 32 18 23 1 33 18 24 1 34 20 25 am 35 20 50 1 36 21 26 ar 37 21 27 ar 38 22 51 1 39 22 52 1 40 22 53 1 41 23 54 1 42 23 55 1 43 23 56 1 44 24 57 1 45 24 58 1 46 24 59 1 47 25 28 1 48 25 29 2 49 26 30 1 50 26 31 ar 51 27 32 ar 52 28 33 2 53 28 34 1 54 30 60 1 55 30 61 1 56 30 62 1 57 31 32 ar 58 32 63 1 59 33 35 1 60 34 36 ar 61 34 37 ar 62 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-0.0891 0.9877 2.4028 H 1 LIG1 0.0472 19 H -0.2929 2.0926 -0.4173 H 1 LIG1 0.0478 20 H 2.2328 0.8375 2.1252 H 1 LIG1 0.0621 21 H 1.4383 3.2451 -1.3733 H 1 LIG1 0.0621 22 H 0.5659 3.4178 2.3539 H 1 LIG1 0.0281 23 H -0.9004 3.7935 1.4848 H 1 LIG1 0.0281 24 H -2.0161 0.3601 1.1165 H 1 LIG1 0.1222 25 H -2.1556 -1.5229 -1.9744 H 1 LIG1 0.0661 26 H -0.4159 -1.7453 -2.1843 H 1 LIG1 0.0661 27 H -1.2046 -2.2647 -0.6840 H 1 LIG1 0.0661 28 H 4.5558 1.6957 2.1820 H 1 LIG1 0.0618 29 H 3.7656 4.0949 -1.3085 H 1 LIG1 0.0618 30 H -0.6788 2.6629 4.3167 H 1 LIG1 0.0266 31 H -1.2145 4.2724 3.8827 H 1 LIG1 0.0266 32 H -3.6543 0.9364 2.6793 H 1 LIG1 0.0424 33 H -2.1431 0.5857 3.4983 H 1 LIG1 0.0424 34 H 5.3290 3.3247 0.4672 H 1 LIG1 0.0618 35 H -3.1361 2.7083 4.3752 H 1 LIG1 0.0277 36 H -3.2114 3.3695 2.7583 H 1 LIG1 0.0277 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 5 1 6 2 6 2 7 3 7 ar 8 3 8 ar 9 4 9 1 10 4 10 1 11 4 18 1 12 5 11 1 13 7 12 ar 14 7 20 1 15 8 13 ar 16 8 21 1 17 9 14 1 18 9 22 1 19 9 23 1 20 10 15 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 12 16 ar 26 12 28 1 27 13 16 ar 28 13 29 1 29 14 17 1 30 14 30 1 31 14 31 1 32 15 17 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 @MOLECULE DEXMETHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8232 0.8755 1.1503 C.3 1 LIG1 0.0966 2 C 0.0827 0.1567 -0.0001 C.2 1 LIG1 0.3158 3 C 1.9958 1.7473 0.6880 C.ar 1 LIG1 -0.0322 4 C -0.1041 1.5897 2.1798 C.3 1 LIG1 0.0246 5 O -0.3318 -1.0740 0.3494 O.3 1 LIG1 -0.4675 6 O -0.1051 0.6776 -1.1010 O.2 1 LIG1 -0.2501 7 C 3.2763 1.5031 1.2325 C.ar 1 LIG1 -0.0577 8 C 1.8441 2.7943 -0.2525 C.ar 1 LIG1 -0.0577 9 C -0.9611 2.7452 1.6019 C.3 1 LIG1 -0.0364 10 N -0.9953 0.6106 2.8101 N.3 1 LIG1 -0.3121 11 C -1.0471 -1.8631 -0.5850 C.3 1 LIG1 0.0817 12 C 4.3830 2.2832 0.8449 C.ar 1 LIG1 -0.0615 13 C 2.9501 3.5748 -0.6409 C.ar 1 LIG1 -0.0615 14 C -1.8314 3.3944 2.6860 C.3 1 LIG1 -0.0505 15 C -1.7421 1.1986 3.9171 C.3 1 LIG1 -0.0038 16 C 4.2206 3.3198 -0.0927 C.ar 1 LIG1 -0.0617 17 C -2.6564 2.3195 3.3995 C.3 1 LIG1 -0.0404 18 H 0.5363 1.9917 2.9665 H 1 LIG1 0.0472 19 H 1.2945 0.0624 1.7039 H 1 LIG1 0.0478 20 H 3.4179 0.7129 1.9554 H 1 LIG1 0.0621 21 H 0.8798 3.0082 -0.6881 H 1 LIG1 0.0621 22 H -0.3261 3.5176 1.1725 H 1 LIG1 0.0281 23 H -1.5980 2.3796 0.7954 H 1 LIG1 0.0281 24 H -0.4505 -0.1684 3.1521 H 1 LIG1 0.1222 25 H -1.3038 -2.8239 -0.1388 H 1 LIG1 0.0661 26 H -1.9722 -1.3684 -0.8836 H 1 LIG1 0.0661 27 H -0.4470 -2.0507 -1.4762 H 1 LIG1 0.0661 28 H 5.3569 2.0861 1.2681 H 1 LIG1 0.0618 29 H 2.8226 4.3699 -1.3607 H 1 LIG1 0.0618 30 H -1.1958 3.9092 3.4076 H 1 LIG1 0.0266 31 H -2.4856 4.1488 2.2482 H 1 LIG1 0.0266 32 H -2.3400 0.4203 4.3919 H 1 LIG1 0.0424 33 H -1.0516 1.5777 4.6717 H 1 LIG1 0.0424 34 H 5.0689 3.9184 -0.3905 H 1 LIG1 0.0618 35 H -3.2115 2.7621 4.2269 H 1 LIG1 0.0277 36 H -3.3969 1.9047 2.7140 H 1 LIG1 0.0277 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 5 1 6 2 6 2 7 3 7 ar 8 3 8 ar 9 4 9 1 10 4 10 1 11 4 18 1 12 5 11 1 13 7 12 ar 14 7 20 1 15 8 13 ar 16 8 21 1 17 9 14 1 18 9 22 1 19 9 23 1 20 10 15 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 12 16 ar 26 12 28 1 27 13 16 ar 28 13 29 1 29 14 17 1 30 14 30 1 31 14 31 1 32 15 17 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 @MOLECULE DEXMETHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0310 0.9023 0.6717 C.3 1 LIG1 0.0966 2 C 0.4270 -0.4743 1.2789 C.2 1 LIG1 0.3158 3 C 1.2405 1.6802 0.1495 C.ar 1 LIG1 -0.0322 4 C -0.8913 1.8017 1.5513 C.3 1 LIG1 0.0246 5 O 0.8084 -1.4499 0.4128 O.3 1 LIG1 -0.4675 6 O 0.4159 -0.6651 2.4935 O.2 1 LIG1 -0.2501 7 C 2.4518 1.7561 0.8775 C.ar 1 LIG1 -0.0577 8 C 1.1417 2.3482 -1.0904 C.ar 1 LIG1 -0.0577 9 C -0.2375 2.4101 2.8198 C.3 1 LIG1 -0.0364 10 N -2.1127 1.0779 1.9168 N.3 1 LIG1 -0.3121 11 C 0.7968 -1.2966 -0.9984 C.3 1 LIG1 0.0817 12 C 3.5451 2.4827 0.3678 C.ar 1 LIG1 -0.0615 13 C 2.2354 3.0743 -1.6001 C.ar 1 LIG1 -0.0615 14 C -1.2225 3.3169 3.5679 C.3 1 LIG1 -0.0505 15 C -3.0885 1.9631 2.5450 C.3 1 LIG1 -0.0038 16 C 3.4380 3.1410 -0.8717 C.ar 1 LIG1 -0.0617 17 C -2.5185 2.5488 3.8468 C.3 1 LIG1 -0.0404 18 H -1.2030 2.6321 0.9157 H 1 LIG1 0.0472 19 H -0.5749 0.6715 -0.2035 H 1 LIG1 0.0478 20 H 2.5495 1.2633 1.8339 H 1 LIG1 0.0621 21 H 0.2233 2.3055 -1.6575 H 1 LIG1 0.0621 22 H 0.1070 1.6282 3.4955 H 1 LIG1 0.0281 23 H 0.6411 2.9969 2.5542 H 1 LIG1 0.0281 24 H -2.5223 0.6657 1.0906 H 1 LIG1 0.1222 25 H -0.2025 -1.0627 -1.3661 H 1 LIG1 0.0661 26 H 1.4903 -0.5208 -1.3216 H 1 LIG1 0.0661 27 H 1.1090 -2.2311 -1.4642 H 1 LIG1 0.0661 28 H 4.4660 2.5361 0.9295 H 1 LIG1 0.0618 29 H 2.1512 3.5810 -2.5502 H 1 LIG1 0.0618 30 H -0.7813 3.6713 4.4998 H 1 LIG1 0.0266 31 H -1.4400 4.2001 2.9661 H 1 LIG1 0.0266 32 H -3.3663 2.7587 1.8524 H 1 LIG1 0.0424 33 H -3.9937 1.3941 2.7580 H 1 LIG1 0.0424 34 H 4.2767 3.6984 -1.2622 H 1 LIG1 0.0618 35 H -2.3273 1.7457 4.5601 H 1 LIG1 0.0277 36 H -3.2510 3.2095 4.3112 H 1 LIG1 0.0277 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 5 1 6 2 6 2 7 3 7 ar 8 3 8 ar 9 4 9 1 10 4 10 1 11 4 18 1 12 5 11 1 13 7 12 ar 14 7 20 1 15 8 13 ar 16 8 21 1 17 9 14 1 18 9 22 1 19 9 23 1 20 10 15 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 12 16 ar 26 12 28 1 27 13 16 ar 28 13 29 1 29 14 17 1 30 14 30 1 31 14 31 1 32 15 17 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 @MOLECULE DEXMETHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7665 0.9316 1.1883 C.3 1 LIG1 0.0966 2 C 0.4263 -0.3038 0.3298 C.2 1 LIG1 0.3158 3 C 1.7308 1.8642 0.4552 C.ar 1 LIG1 -0.0322 4 C -0.4947 1.6648 1.7353 C.3 1 LIG1 0.0246 5 O 0.1903 -1.3992 1.0728 O.3 1 LIG1 -0.4675 6 O 0.3704 -0.2567 -0.9007 O.2 1 LIG1 -0.2501 7 C 3.0891 1.9002 0.8383 C.ar 1 LIG1 -0.0577 8 C 1.2869 2.6999 -0.5959 C.ar 1 LIG1 -0.0577 9 C -0.1492 2.9083 2.5921 C.3 1 LIG1 -0.0364 10 N -1.3181 0.7584 2.5422 N.3 1 LIG1 -0.3121 11 C -0.1433 -2.6192 0.4339 C.3 1 LIG1 0.0817 12 C 3.9920 2.7583 0.1810 C.ar 1 LIG1 -0.0615 13 C 2.1902 3.5575 -1.2529 C.ar 1 LIG1 -0.0615 14 C -1.4182 3.6142 3.0877 C.3 1 LIG1 -0.0505 15 C -2.5824 1.3829 2.9173 C.3 1 LIG1 -0.0038 16 C 3.5430 3.5874 -0.8645 C.ar 1 LIG1 -0.0617 17 C -2.3213 2.6079 3.8082 C.3 1 LIG1 -0.0404 18 H -1.0938 1.9885 0.8828 H 1 LIG1 0.0472 19 H 1.3105 0.5530 2.0547 H 1 LIG1 0.0478 20 H 3.4446 1.2693 1.6398 H 1 LIG1 0.0621 21 H 0.2522 2.6835 -0.9050 H 1 LIG1 0.0621 22 H 0.4637 2.6103 3.4441 H 1 LIG1 0.0281 23 H 0.4448 3.6227 2.0224 H 1 LIG1 0.0281 24 H -1.5026 -0.0861 2.0188 H 1 LIG1 0.1222 25 H -0.2993 -3.3979 1.1805 H 1 LIG1 0.0661 26 H -1.0606 -2.5159 -0.1471 H 1 LIG1 0.0661 27 H 0.6582 -2.9415 -0.2320 H 1 LIG1 0.0661 28 H 5.0297 2.7805 0.4796 H 1 LIG1 0.0618 29 H 1.8448 4.1921 -2.0557 H 1 LIG1 0.0618 30 H -1.1606 4.4392 3.7525 H 1 LIG1 0.0266 31 H -1.9519 4.0469 2.2406 H 1 LIG1 0.0266 32 H -3.1379 1.6648 2.0218 H 1 LIG1 0.0424 33 H -3.1899 0.6546 3.4550 H 1 LIG1 0.0424 34 H 4.2358 4.2451 -1.3685 H 1 LIG1 0.0618 35 H -1.8515 2.2912 4.7405 H 1 LIG1 0.0277 36 H -3.2651 3.0808 4.0808 H 1 LIG1 0.0277 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 5 1 6 2 6 2 7 3 7 ar 8 3 8 ar 9 4 9 1 10 4 10 1 11 4 18 1 12 5 11 1 13 7 12 ar 14 7 20 1 15 8 13 ar 16 8 21 1 17 9 14 1 18 9 22 1 19 9 23 1 20 10 15 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 12 16 ar 26 12 28 1 27 13 16 ar 28 13 29 1 29 14 17 1 30 14 30 1 31 14 31 1 32 15 17 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3686 1.9182 0.0764 S.3 1 LIG1 -0.0542 2 O -8.7997 0.2268 -1.2211 O.3 1 LIG1 -0.4820 3 O -6.0733 0.7000 -0.7035 O.3 1 LIG1 -0.4880 4 O -14.2593 0.5343 -2.3095 O.3 1 LIG1 -0.5062 5 O 2.2563 -1.2984 -0.8395 O.2 1 LIG1 -0.2741 6 O 2.7105 3.0767 0.1610 O.2 1 LIG1 -0.2625 7 N 2.6947 0.8735 -0.3474 N.am 1 LIG1 -0.2463 8 C -8.3211 0.2746 0.1225 C.3 1 LIG1 0.1418 9 C -9.1428 -0.7084 0.9772 C.3 1 LIG1 -0.0058 10 C -10.6363 -0.3774 0.9477 C.3 1 LIG1 -0.0201 11 C -11.1127 0.0277 -0.4403 C.ar 1 LIG1 0.0011 12 C -10.1588 0.3015 -1.4536 C.ar 1 LIG1 0.1282 13 C -6.8577 -0.2072 0.0620 C.3 1 LIG1 0.1288 14 C -8.3946 1.7211 0.6619 C.3 1 LIG1 -0.0217 15 C -12.4974 0.1226 -0.7228 C.ar 1 LIG1 -0.0021 16 C -10.5913 0.6362 -2.7582 C.ar 1 LIG1 -0.0021 17 C -11.9756 0.7371 -3.0446 C.ar 1 LIG1 -0.0024 18 C -12.9226 0.4697 -2.0271 C.ar 1 LIG1 0.1234 19 C -13.5229 -0.1601 0.3711 C.3 1 LIG1 -0.0359 20 C -9.5590 0.8962 -3.8500 C.3 1 LIG1 -0.0359 21 C -12.4425 1.1238 -4.4451 C.3 1 LIG1 -0.0359 22 C -4.7326 0.4280 -0.8700 C.ar 1 LIG1 0.1207 23 C -1.9581 0.0244 -1.3125 C.ar 1 LIG1 -0.0456 24 C -3.9861 1.3439 -1.6389 C.ar 1 LIG1 -0.0197 25 C -4.0722 -0.7003 -0.3217 C.ar 1 LIG1 -0.0197 26 C -0.4735 -0.1931 -1.5456 C.3 1 LIG1 -0.0069 27 C 0.3844 0.1542 -0.3129 C.3 1 LIG1 0.0945 28 C -2.6099 1.1469 -1.8615 C.ar 1 LIG1 -0.0551 29 C -2.6954 -0.8981 -0.5435 C.ar 1 LIG1 -0.0551 30 C 1.8730 -0.1723 -0.5303 C.2 1 LIG1 0.2336 31 C 2.1043 2.0261 -0.0334 C.2 1 LIG1 0.2789 32 H -9.0068 -1.7139 0.5762 H 1 LIG1 0.0308 33 H -8.7832 -0.7380 2.0064 H 1 LIG1 0.0308 34 H -11.2009 -1.2388 1.3054 H 1 LIG1 0.0316 35 H -10.8445 0.4438 1.6340 H 1 LIG1 0.0316 36 H -6.4542 -0.2748 1.0738 H 1 LIG1 0.0737 37 H -6.8152 -1.2030 -0.3829 H 1 LIG1 0.0737 38 H -8.0017 1.7815 1.6770 H 1 LIG1 0.0269 39 H -7.8151 2.4062 0.0429 H 1 LIG1 0.0269 40 H -9.4144 2.1042 0.6809 H 1 LIG1 0.0269 41 H -14.5160 0.2158 0.1277 H 1 LIG1 0.0279 42 H -13.6035 -1.2342 0.5390 H 1 LIG1 0.0279 43 H -13.2345 0.3139 1.3091 H 1 LIG1 0.0279 44 H -9.8470 0.4101 -4.7821 H 1 LIG1 0.0279 45 H -9.4685 1.9671 -4.0323 H 1 LIG1 0.0279 46 H -8.5704 0.5165 -3.5938 H 1 LIG1 0.0279 47 H -13.4596 1.5134 -4.4581 H 1 LIG1 0.0279 48 H -11.8120 1.9056 -4.8684 H 1 LIG1 0.0279 49 H -12.4034 0.2569 -5.1049 H 1 LIG1 0.0279 50 H -14.4355 0.7526 -3.2112 H 1 LIG1 0.2922 51 H -0.3283 -1.2391 -1.8202 H 1 LIG1 0.0329 52 H -0.1497 0.3921 -2.4079 H 1 LIG1 0.0329 53 H -4.4754 2.2084 -2.0630 H 1 LIG1 0.0654 54 H -4.5991 -1.4300 0.2737 H 1 LIG1 0.0654 55 H 0.0402 -0.4024 0.5595 H 1 LIG1 0.0515 56 H -2.0571 1.8629 -2.4519 H 1 LIG1 0.0621 57 H -2.2052 -1.7620 -0.1188 H 1 LIG1 0.0621 58 H 3.6953 0.7942 -0.4505 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.9186 2.0133 0.4986 S.3 1 LIG1 -0.0542 2 O -9.6014 -1.6905 -0.9497 O.3 1 LIG1 -0.4820 3 O -6.9057 -0.6025 -0.4324 O.3 1 LIG1 -0.4880 4 O -10.5070 3.5932 -2.4861 O.3 1 LIG1 -0.5062 5 O 1.5239 0.1096 -1.7727 O.2 1 LIG1 -0.2741 6 O 1.0517 3.6685 0.9586 O.2 1 LIG1 -0.2625 7 N 1.4923 1.9397 -0.4305 N.am 1 LIG1 -0.2463 8 C -8.8399 -1.9917 0.2177 C.3 1 LIG1 0.1418 9 C -9.2913 -1.1067 1.3960 C.3 1 LIG1 -0.0058 10 C -9.2365 0.3864 1.0700 C.3 1 LIG1 -0.0201 11 C -9.6503 0.6916 -0.3639 C.ar 1 LIG1 0.0011 12 C -9.8150 -0.3695 -1.2920 C.ar 1 LIG1 0.1282 13 C -7.3247 -1.9194 -0.1014 C.3 1 LIG1 0.1288 14 C -9.1954 -3.4556 0.5326 C.3 1 LIG1 -0.0217 15 C -9.8675 2.0311 -0.7704 C.ar 1 LIG1 -0.0021 16 C -10.2321 -0.0906 -2.6148 C.ar 1 LIG1 -0.0021 17 C -10.4458 1.2484 -3.0268 C.ar 1 LIG1 -0.0024 18 C -10.2717 2.3027 -2.0989 C.ar 1 LIG1 0.1234 19 C -9.6728 3.1719 0.2243 C.3 1 LIG1 -0.0359 20 C -10.4380 -1.2387 -3.5969 C.3 1 LIG1 -0.0359 21 C -10.8676 1.5508 -4.4620 C.3 1 LIG1 -0.0359 22 C -5.5847 -0.3898 -0.7579 C.ar 1 LIG1 0.1207 23 C -2.9055 0.2326 -1.4533 C.ar 1 LIG1 -0.0456 24 C -5.2192 0.9274 -1.1015 C.ar 1 LIG1 -0.0197 25 C -4.5905 -1.3999 -0.7662 C.ar 1 LIG1 -0.0197 26 C -1.4702 0.5630 -1.8230 C.3 1 LIG1 -0.0069 27 C -0.5359 0.6303 -0.5988 C.3 1 LIG1 0.0945 28 C -3.8910 1.2401 -1.4480 C.ar 1 LIG1 -0.0551 29 C -3.2614 -1.0878 -1.1124 C.ar 1 LIG1 -0.0551 30 C 0.9323 0.8608 -1.0003 C.2 1 LIG1 0.2336 31 C 0.6970 2.6522 0.3666 C.2 1 LIG1 0.2789 32 H -10.3281 -1.3541 1.6290 H 1 LIG1 0.0308 33 H -8.7183 -1.3215 2.2986 H 1 LIG1 0.0308 34 H -9.8762 0.9268 1.7682 H 1 LIG1 0.0316 35 H -8.2241 0.7598 1.2246 H 1 LIG1 0.0316 36 H -6.7598 -2.2673 0.7650 H 1 LIG1 0.0737 37 H -7.1004 -2.5893 -0.9333 H 1 LIG1 0.0737 38 H -8.6737 -3.8088 1.4227 H 1 LIG1 0.0269 39 H -10.2652 -3.5767 0.7067 H 1 LIG1 0.0269 40 H -8.9254 -4.1156 -0.2926 H 1 LIG1 0.0269 41 H -9.6286 4.1502 -0.2526 H 1 LIG1 0.0279 42 H -10.4942 3.1876 0.9407 H 1 LIG1 0.0279 43 H -8.7392 3.0526 0.7737 H 1 LIG1 0.0279 44 H -11.3481 -1.0957 -4.1794 H 1 LIG1 0.0279 45 H -9.5938 -1.2994 -4.2838 H 1 LIG1 0.0279 46 H -10.5361 -2.2039 -3.1011 H 1 LIG1 0.0279 47 H -10.6587 2.5786 -4.7560 H 1 LIG1 0.0279 48 H -10.3338 0.9176 -5.1705 H 1 LIG1 0.0279 49 H -11.9367 1.3749 -4.5824 H 1 LIG1 0.0279 50 H -10.7906 3.6626 -3.3842 H 1 LIG1 0.2922 51 H -1.1205 -0.2008 -2.5193 H 1 LIG1 0.0329 52 H -1.4422 1.5058 -2.3715 H 1 LIG1 0.0329 53 H -5.9678 1.7064 -1.0992 H 1 LIG1 0.0654 54 H -4.8218 -2.4224 -0.5102 H 1 LIG1 0.0654 55 H -0.5885 -0.2975 -0.0281 H 1 LIG1 0.0515 56 H -3.6323 2.2567 -1.7061 H 1 LIG1 0.0621 57 H -2.5133 -1.8671 -1.1139 H 1 LIG1 0.0621 58 H 2.4519 2.2001 -0.6024 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4800 0.9465 0.8395 S.3 1 LIG1 -0.0542 2 O -8.6578 0.2964 -1.2153 O.3 1 LIG1 -0.4820 3 O -5.9296 0.8828 -0.8441 O.3 1 LIG1 -0.4880 4 O -14.1391 0.3474 -2.2341 O.3 1 LIG1 -0.5062 5 O 2.4588 0.7601 -2.4466 O.2 1 LIG1 -0.2741 6 O 2.7772 0.6528 2.0518 O.2 1 LIG1 -0.2625 7 N 2.8294 0.6938 -0.2084 N.am 1 LIG1 -0.2463 8 C -8.1566 0.5890 0.0884 C.3 1 LIG1 0.1418 9 C -8.9498 -0.2333 1.1212 C.3 1 LIG1 -0.0058 10 C -10.4479 0.0715 1.0621 C.3 1 LIG1 -0.0201 11 C -10.9539 0.2164 -0.3664 C.ar 1 LIG1 0.0011 12 C -10.0216 0.3141 -1.4308 C.ar 1 LIG1 0.1282 13 C -6.6880 0.1193 0.0866 C.3 1 LIG1 0.1288 14 C -8.2405 2.1080 0.3616 C.3 1 LIG1 -0.0217 15 C -12.3445 0.2449 -0.6342 C.ar 1 LIG1 -0.0021 16 C -10.4813 0.4051 -2.7655 C.ar 1 LIG1 -0.0021 17 C -11.8716 0.4387 -3.0382 C.ar 1 LIG1 -0.0024 18 C -12.7970 0.3482 -1.9710 C.ar 1 LIG1 0.1234 19 C -13.3469 0.1522 0.5125 C.3 1 LIG1 -0.0359 20 C -9.4718 0.4759 -3.9061 C.3 1 LIG1 -0.0359 21 C -12.3680 0.5634 -4.4760 C.3 1 LIG1 -0.0359 22 C -4.5882 0.5995 -0.9851 C.ar 1 LIG1 0.1207 23 C -1.8164 0.1527 -1.4016 C.ar 1 LIG1 -0.0456 24 C -3.8677 1.3709 -1.9195 C.ar 1 LIG1 -0.0197 25 C -3.9030 -0.4054 -0.2568 C.ar 1 LIG1 -0.0197 26 C -0.3328 -0.0806 -1.6267 C.3 1 LIG1 -0.0069 27 C 0.5506 0.9955 -0.9650 C.3 1 LIG1 0.0945 28 C -2.4928 1.1518 -2.1293 C.ar 1 LIG1 -0.0551 29 C -2.5277 -0.6256 -0.4661 C.ar 1 LIG1 -0.0551 30 C 2.0428 0.8031 -1.2908 C.2 1 LIG1 0.2336 31 C 2.2057 0.7433 0.9682 C.2 1 LIG1 0.2789 32 H -8.8071 -1.2930 0.9041 H 1 LIG1 0.0308 33 H -8.5720 -0.0743 2.1318 H 1 LIG1 0.0308 34 H -10.9945 -0.7177 1.5791 H 1 LIG1 0.0316 35 H -10.6554 1.0002 1.5943 H 1 LIG1 0.0316 36 H -6.2661 0.2383 1.0861 H 1 LIG1 0.0737 37 H -6.6396 -0.9395 -0.1737 H 1 LIG1 0.0737 38 H -7.8308 2.3533 1.3417 H 1 LIG1 0.0269 39 H -7.6812 2.6770 -0.3812 H 1 LIG1 0.0269 40 H -9.2650 2.4777 0.3317 H 1 LIG1 0.0269 41 H -14.3491 0.4681 0.2252 H 1 LIG1 0.0279 42 H -13.4099 -0.8752 0.8714 H 1 LIG1 0.0279 43 H -13.0487 0.7896 1.3447 H 1 LIG1 0.0279 44 H -9.7693 -0.1723 -4.7304 H 1 LIG1 0.0279 45 H -9.3990 1.4977 -4.2789 H 1 LIG1 0.0279 46 H -8.4738 0.1584 -3.6056 H 1 LIG1 0.0279 47 H -13.3904 0.9338 -4.5385 H 1 LIG1 0.0279 48 H -11.7558 1.2632 -5.0445 H 1 LIG1 0.0279 49 H -12.3285 -0.4073 -4.9706 H 1 LIG1 0.0279 50 H -14.3340 0.3987 -3.1568 H 1 LIG1 0.2922 51 H -0.0593 -1.0714 -1.2603 H 1 LIG1 0.0329 52 H -0.1573 -0.0989 -2.7034 H 1 LIG1 0.0329 53 H -4.3761 2.1401 -2.4822 H 1 LIG1 0.0654 54 H -4.4095 -1.0219 0.4698 H 1 LIG1 0.0654 55 H 0.2564 1.9899 -1.3024 H 1 LIG1 0.0515 56 H -1.9587 1.7543 -2.8494 H 1 LIG1 0.0621 57 H -2.0198 -1.3936 0.0988 H 1 LIG1 0.0621 58 H 3.8284 0.5723 -0.2810 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE TROGLITAZONE 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.3955 0.8714 0.8054 S.3 1 LIG1 -0.0542 2 O -9.2974 -1.8407 -1.1800 O.3 1 LIG1 -0.4820 3 O -6.7320 -0.5345 -0.5234 O.3 1 LIG1 -0.4880 4 O -10.7684 3.4524 -2.1373 O.3 1 LIG1 -0.5062 5 O 0.6922 3.4889 -1.7857 O.2 1 LIG1 -0.2741 6 O 2.1141 0.7831 1.5318 O.2 1 LIG1 -0.2625 7 N 1.6001 2.2128 -0.1429 N.am 1 LIG1 -0.2463 8 C -8.5043 -2.1851 -0.0459 C.3 1 LIG1 0.1418 9 C -9.0442 -1.4879 1.2181 C.3 1 LIG1 -0.0058 10 C -9.1506 0.0293 1.0577 C.3 1 LIG1 -0.0201 11 C -9.5992 0.4439 -0.3378 C.ar 1 LIG1 0.0011 12 C -9.6523 -0.5207 -1.3777 C.ar 1 LIG1 0.1282 13 C -7.0066 -1.9168 -0.3421 C.3 1 LIG1 0.1288 14 C -8.7000 -3.7042 0.1039 C.3 1 LIG1 -0.0217 15 C -9.9598 1.7889 -0.5972 C.ar 1 LIG1 -0.0021 16 C -10.1010 -0.1445 -2.6656 C.ar 1 LIG1 -0.0021 17 C -10.4582 1.2010 -2.9305 C.ar 1 LIG1 -0.0024 18 C -10.3950 2.1598 -1.8915 C.ar 1 LIG1 0.1234 19 C -9.8853 2.8280 0.5178 C.3 1 LIG1 -0.0359 20 C -10.1860 -1.1935 -3.7690 C.3 1 LIG1 -0.0359 21 C -10.9145 1.6121 -4.3276 C.3 1 LIG1 -0.0359 22 C -5.4423 -0.1475 -0.8121 C.ar 1 LIG1 0.1207 23 C -2.8472 0.8300 -1.4111 C.ar 1 LIG1 -0.0456 24 C -5.2209 1.2309 -1.0058 C.ar 1 LIG1 -0.0197 25 C -4.3458 -1.0387 -0.9224 C.ar 1 LIG1 -0.0197 26 C -1.4597 1.3586 -1.7298 C.3 1 LIG1 -0.0069 27 C -0.7835 2.0349 -0.5209 C.3 1 LIG1 0.0945 28 C -3.9347 1.7195 -1.3038 C.ar 1 LIG1 -0.0551 29 C -3.0587 -0.5507 -1.2207 C.ar 1 LIG1 -0.0551 30 C 0.5758 2.6570 -0.8884 C.2 1 LIG1 0.2336 31 C 1.2943 1.2953 0.7737 C.2 1 LIG1 0.2789 32 H -10.0478 -1.8685 1.4136 H 1 LIG1 0.0308 33 H -8.4487 -1.7379 2.0967 H 1 LIG1 0.0308 34 H -9.8423 0.4184 1.8052 H 1 LIG1 0.0316 35 H -8.1836 0.4893 1.2610 H 1 LIG1 0.0316 36 H -6.4050 -2.2953 0.4859 H 1 LIG1 0.0737 37 H -6.7144 -2.4637 -1.2403 H 1 LIG1 0.0737 38 H -8.1408 -4.0951 0.9546 H 1 LIG1 0.0269 39 H -9.7501 -3.9572 0.2545 H 1 LIG1 0.0269 40 H -8.3635 -4.2371 -0.7861 H 1 LIG1 0.0269 41 H -9.9473 3.8518 0.1511 H 1 LIG1 0.0279 42 H -10.7015 2.6776 1.2245 H 1 LIG1 0.0279 43 H -8.9426 2.7495 1.0591 H 1 LIG1 0.0279 44 H -11.1080 -1.0855 -4.3402 H 1 LIG1 0.0279 45 H -9.3424 -1.0880 -4.4513 H 1 LIG1 0.0279 46 H -10.1784 -2.2121 -3.3826 H 1 LIG1 0.0279 47 H -10.8177 2.6823 -4.5057 H 1 LIG1 0.0279 48 H -10.3183 1.1209 -5.0965 H 1 LIG1 0.0279 49 H -11.9591 1.3375 -4.4757 H 1 LIG1 0.0279 50 H -11.0606 3.5892 -3.0249 H 1 LIG1 0.2922 51 H -0.8364 0.5455 -2.1050 H 1 LIG1 0.0329 52 H -1.5541 2.0696 -2.5521 H 1 LIG1 0.0329 53 H -6.0486 1.9206 -0.9252 H 1 LIG1 0.0654 54 H -4.4655 -2.1019 -0.7816 H 1 LIG1 0.0654 55 H -1.4200 2.8253 -0.1215 H 1 LIG1 0.0515 56 H -3.7852 2.7796 -1.4484 H 1 LIG1 0.0621 57 H -2.2325 -1.2422 -1.2991 H 1 LIG1 0.0621 58 H 2.5436 2.5455 -0.2746 H 1 LIG1 0.1583 @BOND 1 1 27 1 2 1 31 1 3 2 8 1 4 2 12 1 5 3 13 1 6 3 22 1 7 4 18 1 8 4 50 1 9 5 30 2 10 6 31 2 11 7 30 am 12 7 31 am 13 7 58 1 14 8 9 1 15 8 13 1 16 8 14 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 12 ar 24 11 15 ar 25 12 16 ar 26 13 36 1 27 13 37 1 28 14 38 1 29 14 39 1 30 14 40 1 31 15 18 ar 32 15 19 1 33 16 17 ar 34 16 20 1 35 17 18 ar 36 17 21 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 46 1 43 21 47 1 44 21 48 1 45 21 49 1 46 22 24 ar 47 22 25 ar 48 23 26 1 49 23 28 ar 50 23 29 ar 51 24 28 ar 52 24 53 1 53 25 29 ar 54 25 54 1 55 26 51 1 56 26 52 1 57 26 27 1 58 27 30 1 59 27 55 1 60 28 56 1 61 29 57 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.5760 1.8616 0.8400 O.3 1 LIG1 -0.3856 2 O 4.0759 -2.0644 -2.2288 O.3 1 LIG1 -0.5033 3 O 2.1564 -1.9594 -4.2372 O.3 1 LIG1 -0.5033 4 N -0.0066 -0.7249 1.4906 N.3 1 LIG1 -0.3083 5 C 1.1463 0.1454 1.7844 C.3 1 LIG1 0.0377 6 C 1.4443 1.0594 0.5660 C.3 1 LIG1 0.0955 7 C 0.9578 0.9241 3.1131 C.3 1 LIG1 -0.0377 8 C -0.3442 -1.7753 2.4594 C.3 1 LIG1 0.0023 9 C 1.6418 0.2609 -0.7173 C.ar 1 LIG1 -0.0140 10 C -0.2576 1.8646 3.1481 C.3 1 LIG1 -0.0638 11 C -1.5989 -2.5163 1.9798 C.3 1 LIG1 -0.0499 12 C 0.8176 -2.7616 2.6724 C.3 1 LIG1 -0.0499 13 C 2.7901 -0.5427 -0.8898 C.ar 1 LIG1 -0.0109 14 C 0.6697 0.3096 -1.7398 C.ar 1 LIG1 -0.0524 15 C 2.9644 -1.2891 -2.0714 C.ar 1 LIG1 0.1586 16 C 0.8435 -0.4360 -2.9220 C.ar 1 LIG1 -0.0162 17 C 1.9906 -1.2363 -3.0900 C.ar 1 LIG1 0.1582 18 H 2.0295 -0.4806 1.9094 H 1 LIG1 0.0489 19 H 0.6055 1.7393 0.4137 H 1 LIG1 0.0659 20 H 0.8894 0.2249 3.9460 H 1 LIG1 0.0279 21 H 1.8543 1.5081 3.3219 H 1 LIG1 0.0279 22 H 0.1155 -1.1384 0.5712 H 1 LIG1 0.1225 23 H -0.5897 -1.3230 3.4198 H 1 LIG1 0.0455 24 H -1.1871 1.3237 2.9697 H 1 LIG1 0.0230 25 H -0.3406 2.3466 4.1222 H 1 LIG1 0.0230 26 H -0.1775 2.6538 2.4011 H 1 LIG1 0.0230 27 H -1.9043 -3.2773 2.6984 H 1 LIG1 0.0245 28 H -2.4369 -1.8294 1.8557 H 1 LIG1 0.0245 29 H -1.4290 -3.0117 1.0231 H 1 LIG1 0.0245 30 H 0.5145 -3.5841 3.3207 H 1 LIG1 0.0245 31 H 1.1537 -3.1921 1.7283 H 1 LIG1 0.0245 32 H 1.6734 -2.2848 3.1497 H 1 LIG1 0.0245 33 H 3.5389 -0.5895 -0.1123 H 1 LIG1 0.0659 34 H -0.2162 0.9163 -1.6203 H 1 LIG1 0.0622 35 H 2.6924 2.4675 0.1242 H 1 LIG1 0.2103 36 H 0.0923 -0.3912 -3.6969 H 1 LIG1 0.0655 37 H 4.0695 -2.5098 -3.0631 H 1 LIG1 0.2923 38 H 1.4463 -1.8501 -4.8510 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.3465 0.1133 1.1956 O.3 1 LIG1 -0.3856 2 O 2.7282 -3.2273 -2.6427 O.3 1 LIG1 -0.5033 3 O 1.5646 -1.7551 -4.6935 O.3 1 LIG1 -0.5033 4 N 0.5569 -0.9317 1.4987 N.3 1 LIG1 -0.3083 5 C 0.9385 0.4844 1.3451 C.3 1 LIG1 0.0377 6 C 2.2216 0.5935 0.4814 C.3 1 LIG1 0.0955 7 C 1.0706 1.2537 2.6824 C.3 1 LIG1 -0.0377 8 C -0.7822 -1.2267 2.0158 C.3 1 LIG1 0.0023 9 C 2.0630 -0.0443 -0.8955 C.ar 1 LIG1 -0.0140 10 C -0.1771 2.0684 3.0556 C.3 1 LIG1 -0.0638 11 C -1.3326 -2.4656 1.2968 C.3 1 LIG1 -0.0499 12 C -0.7687 -1.4636 3.5363 C.3 1 LIG1 -0.0499 13 C 2.4863 -1.3704 -1.1413 C.ar 1 LIG1 -0.0109 14 C 1.4692 0.6956 -1.9406 C.ar 1 LIG1 -0.0524 15 C 2.3193 -1.9456 -2.4160 C.ar 1 LIG1 0.1586 16 C 1.3032 0.1218 -3.2160 C.ar 1 LIG1 -0.0162 17 C 1.7280 -1.1996 -3.4562 C.ar 1 LIG1 0.1582 18 H 0.1602 0.9794 0.7625 H 1 LIG1 0.0489 19 H 2.4189 1.6528 0.3094 H 1 LIG1 0.0659 20 H 1.3594 0.5803 3.4892 H 1 LIG1 0.0279 21 H 1.8923 1.9670 2.6096 H 1 LIG1 0.0279 22 H 0.6836 -1.3994 0.6065 H 1 LIG1 0.1225 23 H -1.4549 -0.3993 1.7883 H 1 LIG1 0.0455 24 H -0.0280 2.5894 4.0015 H 1 LIG1 0.0230 25 H -0.3931 2.8204 2.2963 H 1 LIG1 0.0230 26 H -1.0623 1.4435 3.1605 H 1 LIG1 0.0230 27 H -2.3433 -2.6980 1.6334 H 1 LIG1 0.0245 28 H -1.3761 -2.3079 0.2185 H 1 LIG1 0.0245 29 H -0.7113 -3.3431 1.4805 H 1 LIG1 0.0245 30 H -1.7621 -1.7362 3.8934 H 1 LIG1 0.0245 31 H -0.0910 -2.2757 3.8016 H 1 LIG1 0.0245 32 H -0.4632 -0.5854 4.0997 H 1 LIG1 0.0245 33 H 2.9343 -1.9553 -0.3510 H 1 LIG1 0.0659 34 H 1.1359 1.7083 -1.7661 H 1 LIG1 0.0622 35 H 4.1231 0.2998 0.6909 H 1 LIG1 0.2103 36 H 0.8474 0.6997 -4.0066 H 1 LIG1 0.0655 37 H 2.5593 -3.4899 -3.5355 H 1 LIG1 0.2923 38 H 1.1591 -1.1684 -5.3134 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8929 0.1264 -0.0421 O.3 1 LIG1 -0.3856 2 O 1.9337 -2.4826 -3.5812 O.3 1 LIG1 -0.5033 3 O 3.6524 -0.4751 -4.4444 O.3 1 LIG1 -0.5033 4 N 0.0903 -0.3191 2.6141 N.3 1 LIG1 -0.3083 5 C 0.8498 -0.6836 1.4049 C.3 1 LIG1 0.0377 6 C 0.4817 0.2882 0.2512 C.3 1 LIG1 0.0955 7 C 2.3729 -0.7488 1.6977 C.3 1 LIG1 -0.0377 8 C -0.4743 -1.4041 3.4343 C.3 1 LIG1 0.0023 9 C 1.3238 0.0853 -1.0021 C.ar 1 LIG1 -0.0140 10 C 2.9946 0.5739 2.1743 C.3 1 LIG1 -0.0638 11 C -1.6177 -2.1252 2.7011 C.3 1 LIG1 -0.0499 12 C 0.5773 -2.3944 3.9573 C.3 1 LIG1 -0.0499 13 C 1.2384 -1.1219 -1.7301 C.ar 1 LIG1 -0.0109 14 C 2.1953 1.1027 -1.4472 C.ar 1 LIG1 -0.0524 15 C 2.0203 -1.3119 -2.8859 C.ar 1 LIG1 0.1586 16 C 2.9775 0.9135 -2.6031 C.ar 1 LIG1 -0.0162 17 C 2.8921 -0.2938 -3.3240 C.ar 1 LIG1 0.1582 18 H 0.5564 -1.6800 1.0754 H 1 LIG1 0.0489 19 H 0.6146 1.3163 0.5915 H 1 LIG1 0.0659 20 H 2.5852 -1.5118 2.4430 H 1 LIG1 0.0279 21 H 2.9046 -1.0852 0.8077 H 1 LIG1 0.0279 22 H -0.6758 0.2796 2.3200 H 1 LIG1 0.1225 23 H -0.9199 -0.9365 4.3130 H 1 LIG1 0.0455 24 H 4.0607 0.4495 2.3644 H 1 LIG1 0.0230 25 H 2.8860 1.3640 1.4325 H 1 LIG1 0.0230 26 H 2.5351 0.9181 3.1010 H 1 LIG1 0.0230 27 H -2.1173 -2.8318 3.3643 H 1 LIG1 0.0245 28 H -2.3705 -1.4172 2.3529 H 1 LIG1 0.0245 29 H -1.2643 -2.6869 1.8366 H 1 LIG1 0.0245 30 H 1.3884 -1.8764 4.4697 H 1 LIG1 0.0245 31 H 0.1311 -3.0847 4.6735 H 1 LIG1 0.0245 32 H 1.0030 -2.9972 3.1550 H 1 LIG1 0.0245 33 H 0.5725 -1.9060 -1.3998 H 1 LIG1 0.0659 34 H 2.2705 2.0329 -0.9033 H 1 LIG1 0.0622 35 H -1.1346 0.7617 -0.6986 H 1 LIG1 0.2103 36 H 3.6422 1.6987 -2.9324 H 1 LIG1 0.0655 37 H 2.5083 -2.4799 -4.3324 H 1 LIG1 0.2923 38 H 4.1993 0.2686 -4.6463 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2293 2.2912 0.0579 O.3 1 LIG1 -0.3856 2 O -0.5773 -1.7056 -3.1678 O.3 1 LIG1 -0.5033 3 O 2.0086 -2.2679 -4.0201 O.3 1 LIG1 -0.5033 4 N 1.5753 -0.6059 1.9331 N.3 1 LIG1 -0.3083 5 C 0.6580 0.5101 1.6493 C.3 1 LIG1 0.0377 6 C 1.1504 1.2701 0.3882 C.3 1 LIG1 0.0955 7 C 0.5634 1.4526 2.8763 C.3 1 LIG1 -0.0377 8 C 0.9655 -1.8501 2.4152 C.3 1 LIG1 0.0023 9 C 1.3760 0.3404 -0.7987 C.ar 1 LIG1 -0.0140 10 C -0.1416 0.8619 4.1047 C.3 1 LIG1 -0.0638 11 C 0.1876 -2.5640 1.2954 C.3 1 LIG1 -0.0499 12 C 2.0611 -2.7675 2.9726 C.3 1 LIG1 -0.0499 13 C 0.2782 -0.2536 -1.4591 C.ar 1 LIG1 -0.0109 14 C 2.6870 0.0517 -1.2354 C.ar 1 LIG1 -0.0524 15 C 0.4890 -1.1306 -2.5404 C.ar 1 LIG1 0.1586 16 C 2.8985 -0.8235 -2.3184 C.ar 1 LIG1 -0.0162 17 C 1.8006 -1.4168 -2.9720 C.ar 1 LIG1 0.1582 18 H -0.3396 0.1313 1.4287 H 1 LIG1 0.0489 19 H 2.0953 1.7632 0.6219 H 1 LIG1 0.0659 20 H 1.5590 1.7967 3.1591 H 1 LIG1 0.0279 21 H 0.0102 2.3500 2.5993 H 1 LIG1 0.0279 22 H 2.1017 -0.8129 1.0899 H 1 LIG1 0.1225 23 H 0.2700 -1.6387 3.2251 H 1 LIG1 0.0455 24 H -0.3114 1.6329 4.8564 H 1 LIG1 0.0230 25 H -1.1103 0.4371 3.8406 H 1 LIG1 0.0230 26 H 0.4599 0.0849 4.5753 H 1 LIG1 0.0230 27 H -0.2135 -3.5148 1.6474 H 1 LIG1 0.0245 28 H -0.6582 -1.9761 0.9408 H 1 LIG1 0.0245 29 H 0.8282 -2.7747 0.4382 H 1 LIG1 0.0245 30 H 1.6366 -3.6911 3.3670 H 1 LIG1 0.0245 31 H 2.7868 -3.0364 2.2041 H 1 LIG1 0.0245 32 H 2.6013 -2.2824 3.7864 H 1 LIG1 0.0245 33 H -0.7290 -0.0429 -1.1296 H 1 LIG1 0.0659 34 H 3.5370 0.4961 -0.7383 H 1 LIG1 0.0622 35 H 0.5855 2.7943 -0.6584 H 1 LIG1 0.2103 36 H 3.9063 -1.0383 -2.6424 H 1 LIG1 0.0655 37 H -0.2982 -2.2699 -3.8736 H 1 LIG1 0.2923 38 H 2.9231 -2.3877 -4.2256 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.9193 1.3015 -0.1138 O.3 1 LIG1 -0.3856 2 O 3.3085 -3.2079 2.4676 O.3 1 LIG1 -0.5033 3 O 1.4993 -2.8018 4.5390 O.3 1 LIG1 -0.5033 4 N -0.1795 -0.5379 -0.9570 N.3 1 LIG1 -0.3083 5 C 1.1120 0.1244 -1.2173 C.3 1 LIG1 0.0377 6 C 1.6162 0.7905 0.0918 C.3 1 LIG1 0.0955 7 C 1.0212 1.1406 -2.3850 C.3 1 LIG1 -0.0377 8 C -0.6596 -1.4977 -1.9569 C.3 1 LIG1 0.0023 9 C 1.5945 -0.1630 1.2815 C.ar 1 LIG1 -0.0140 10 C 1.6056 0.6069 -3.7007 C.3 1 LIG1 -0.0638 11 C -1.3426 -2.6668 -1.2348 C.3 1 LIG1 -0.0499 12 C -1.6370 -0.8529 -2.9557 C.3 1 LIG1 -0.0499 13 C 2.4810 -1.2610 1.3334 C.ar 1 LIG1 -0.0109 14 C 0.6774 0.0383 2.3357 C.ar 1 LIG1 -0.0524 15 C 2.4502 -2.1482 2.4268 C.ar 1 LIG1 0.1586 16 C 0.6465 -0.8482 3.4298 C.ar 1 LIG1 -0.0162 17 C 1.5322 -1.9427 3.4774 C.ar 1 LIG1 0.1582 18 H 1.8464 -0.6400 -1.4759 H 1 LIG1 0.0489 19 H 0.9732 1.6418 0.3215 H 1 LIG1 0.0659 20 H -0.0038 1.4838 -2.5233 H 1 LIG1 0.0279 21 H 1.5734 2.0484 -2.1423 H 1 LIG1 0.0279 22 H -0.1224 -1.0039 -0.0565 H 1 LIG1 0.1225 23 H 0.1870 -1.9115 -2.5060 H 1 LIG1 0.0455 24 H 1.5052 1.3453 -4.4963 H 1 LIG1 0.0230 25 H 2.6668 0.3817 -3.5911 H 1 LIG1 0.0230 26 H 1.1079 -0.3043 -4.0293 H 1 LIG1 0.0230 27 H -1.6824 -3.4218 -1.9444 H 1 LIG1 0.0245 28 H -0.6568 -3.1561 -0.5421 H 1 LIG1 0.0245 29 H -2.2103 -2.3324 -0.6648 H 1 LIG1 0.0245 30 H -2.0477 -1.6030 -3.6320 H 1 LIG1 0.0245 31 H -2.4752 -0.3833 -2.4398 H 1 LIG1 0.0245 32 H -1.1675 -0.0967 -3.5798 H 1 LIG1 0.0245 33 H 3.1851 -1.4254 0.5305 H 1 LIG1 0.0659 34 H -0.0097 0.8714 2.3080 H 1 LIG1 0.0622 35 H 3.1796 1.7755 0.6611 H 1 LIG1 0.2103 36 H -0.0605 -0.6844 4.2299 H 1 LIG1 0.0655 37 H 3.1847 -3.7212 3.2523 H 1 LIG1 0.2923 38 H 0.8488 -2.5702 5.1841 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.3782 -1.9857 -0.6068 O.3 1 LIG1 -0.3856 2 O -0.1709 -2.6634 3.8859 O.3 1 LIG1 -0.5033 3 O 1.0790 -0.7592 5.4798 O.3 1 LIG1 -0.5033 4 N 0.9301 -0.2032 -2.4100 N.3 1 LIG1 -0.3083 5 C 0.5980 -0.3629 -0.9809 C.3 1 LIG1 0.0377 6 C 1.8826 -0.7341 -0.1799 C.3 1 LIG1 0.0955 7 C -0.0209 0.9544 -0.4414 C.3 1 LIG1 -0.0377 8 C 0.3109 -1.1327 -3.3764 C.3 1 LIG1 0.0023 9 C 1.6719 -0.7446 1.3289 C.ar 1 LIG1 -0.0140 10 C -1.3404 1.3808 -1.0962 C.3 1 LIG1 -0.0638 11 C 0.7644 -2.5867 -3.1733 C.3 1 LIG1 -0.0499 12 C -1.2226 -1.0313 -3.4172 C.3 1 LIG1 -0.0499 13 C 0.8380 -1.7162 1.9246 C.ar 1 LIG1 -0.0109 14 C 2.3050 0.2197 2.1429 C.ar 1 LIG1 -0.0524 15 C 0.6378 -1.7222 3.3187 C.ar 1 LIG1 0.1586 16 C 2.1052 0.2140 3.5371 C.ar 1 LIG1 -0.0162 17 C 1.2716 -0.7563 4.1273 C.ar 1 LIG1 0.1582 18 H -0.1350 -1.1573 -0.8413 H 1 LIG1 0.0489 19 H 2.6566 0.0014 -0.4050 H 1 LIG1 0.0659 20 H -0.2257 0.8586 0.6243 H 1 LIG1 0.0279 21 H 0.7023 1.7655 -0.5348 H 1 LIG1 0.0279 22 H 1.9378 -0.2838 -2.5033 H 1 LIG1 0.1225 23 H 0.6617 -0.8406 -4.3667 H 1 LIG1 0.0455 24 H -1.7508 2.2573 -0.5946 H 1 LIG1 0.0230 25 H -1.1963 1.6480 -2.1423 H 1 LIG1 0.0230 26 H -2.0873 0.5892 -1.0383 H 1 LIG1 0.0230 27 H 0.3741 -3.2275 -3.9643 H 1 LIG1 0.0245 28 H 1.8511 -2.6692 -3.1998 H 1 LIG1 0.0245 29 H 0.4141 -2.9942 -2.2248 H 1 LIG1 0.0245 30 H -1.6296 -1.6872 -4.1872 H 1 LIG1 0.0245 31 H -1.6821 -1.3218 -2.4730 H 1 LIG1 0.0245 32 H -1.5464 -0.0204 -3.6613 H 1 LIG1 0.0245 33 H 0.3488 -2.4580 1.3099 H 1 LIG1 0.0659 34 H 2.9439 0.9707 1.7017 H 1 LIG1 0.0622 35 H 3.1939 -2.1521 -0.1598 H 1 LIG1 0.2103 36 H 2.5937 0.9576 4.1496 H 1 LIG1 0.0655 37 H -0.2191 -2.5552 4.8242 H 1 LIG1 0.2923 38 H 1.5494 -0.0699 5.9233 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2823 1.7057 0.2692 O.3 1 LIG1 -0.3856 2 O -1.0440 -1.8092 3.7565 O.3 1 LIG1 -0.5033 3 O 1.3647 -2.7646 4.7629 O.3 1 LIG1 -0.5033 4 N 0.3076 -0.9073 -1.1928 N.3 1 LIG1 -0.3083 5 C 1.4409 0.0285 -1.0736 C.3 1 LIG1 0.0377 6 C 1.3592 0.7857 0.2770 C.3 1 LIG1 0.0955 7 C 1.5934 0.9951 -2.2737 C.3 1 LIG1 -0.0377 8 C 0.3694 -1.9256 -2.2448 C.3 1 LIG1 0.0023 9 C 1.3435 -0.1524 1.4802 C.ar 1 LIG1 -0.0140 10 C 2.6284 0.5367 -3.3122 C.3 1 LIG1 -0.0638 11 C -0.2471 -3.2273 -1.7156 C.3 1 LIG1 -0.0499 12 C -0.3653 -1.4759 -3.5200 C.3 1 LIG1 -0.0499 13 C 0.1282 -0.5508 2.0822 C.ar 1 LIG1 -0.0109 14 C 2.5624 -0.6449 1.9941 C.ar 1 LIG1 -0.0524 15 C 0.1344 -1.4279 3.1842 C.ar 1 LIG1 0.1586 16 C 2.5696 -1.5207 3.0970 C.ar 1 LIG1 -0.0162 17 C 1.3559 -1.9137 3.6942 C.ar 1 LIG1 0.1582 18 H 2.3569 -0.5611 -1.0145 H 1 LIG1 0.0489 19 H 2.2593 1.3949 0.3730 H 1 LIG1 0.0659 20 H 0.6270 1.1910 -2.7379 H 1 LIG1 0.0279 21 H 1.9301 1.9680 -1.9139 H 1 LIG1 0.0279 22 H 0.1657 -1.3594 -0.2948 H 1 LIG1 0.1225 23 H 1.4104 -2.1403 -2.4882 H 1 LIG1 0.0455 24 H 2.6957 1.2532 -4.1310 H 1 LIG1 0.0230 25 H 3.6192 0.4542 -2.8649 H 1 LIG1 0.0230 26 H 2.3804 -0.4320 -3.7427 H 1 LIG1 0.0230 27 H -0.1902 -4.0203 -2.4618 H 1 LIG1 0.0245 28 H 0.2776 -3.5782 -0.8262 H 1 LIG1 0.0245 29 H -1.2972 -3.0939 -1.4522 H 1 LIG1 0.0245 30 H -0.3565 -2.2672 -4.2700 H 1 LIG1 0.0245 31 H -1.4080 -1.2361 -3.3090 H 1 LIG1 0.0245 32 H 0.0845 -0.6008 -3.9824 H 1 LIG1 0.0245 33 H -0.8150 -0.1916 1.6966 H 1 LIG1 0.0659 34 H 3.4987 -0.3534 1.5410 H 1 LIG1 0.0622 35 H 0.3305 2.2291 1.0543 H 1 LIG1 0.2103 36 H 3.5098 -1.8897 3.4800 H 1 LIG1 0.0655 37 H -0.8994 -2.3965 4.4836 H 1 LIG1 0.2923 38 H 2.2349 -3.0271 5.0213 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE ISOETHARINE 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2513 1.9230 0.2515 O.3 1 LIG1 -0.3856 2 O -0.9623 -2.0047 3.4151 O.3 1 LIG1 -0.5033 3 O 1.5439 -2.8612 4.2602 O.3 1 LIG1 -0.5033 4 N 1.4328 -0.9999 -1.7156 N.3 1 LIG1 -0.3083 5 C 0.5677 0.1416 -1.3641 C.3 1 LIG1 0.0377 6 C 1.0926 0.8351 -0.0778 C.3 1 LIG1 0.0955 7 C 0.4175 1.1126 -2.5651 C.3 1 LIG1 -0.0377 8 C 0.7903 -2.2510 -2.1526 C.3 1 LIG1 0.0023 9 C 1.2105 -0.1370 1.0899 C.ar 1 LIG1 -0.0140 10 C 1.7200 1.7879 -3.0240 C.3 1 LIG1 -0.0638 11 C 0.0504 -2.9386 -0.9929 C.3 1 LIG1 -0.0499 12 C -0.1155 -2.0796 -3.3818 C.3 1 LIG1 -0.0499 13 C 0.0522 -0.6212 1.7367 C.ar 1 LIG1 -0.0109 14 C 2.4806 -0.5749 1.5232 C.ar 1 LIG1 -0.0524 15 C 0.1625 -1.5368 2.8009 C.ar 1 LIG1 0.1586 16 C 2.5918 -1.4890 2.5890 C.ar 1 LIG1 -0.0162 17 C 1.4335 -1.9722 3.2289 C.ar 1 LIG1 0.1582 18 H -0.4315 -0.2245 -1.1289 H 1 LIG1 0.0489 19 H 2.0830 1.2496 -0.2682 H 1 LIG1 0.0659 20 H -0.0175 0.5957 -3.4176 H 1 LIG1 0.0279 21 H -0.3064 1.8884 -2.3147 H 1 LIG1 0.0279 22 H 2.0186 -1.2103 -0.9135 H 1 LIG1 0.1225 23 H 1.5896 -2.9298 -2.4516 H 1 LIG1 0.0455 24 H 1.5389 2.4121 -3.8991 H 1 LIG1 0.0230 25 H 2.1368 2.4309 -2.2493 H 1 LIG1 0.0230 26 H 2.4764 1.0521 -3.2973 H 1 LIG1 0.0230 27 H -0.3079 -3.9235 -1.2930 H 1 LIG1 0.0245 28 H 0.7078 -3.0799 -0.1343 H 1 LIG1 0.0245 29 H -0.8156 -2.3672 -0.6594 H 1 LIG1 0.0245 30 H -0.4609 -3.0488 -3.7423 H 1 LIG1 0.0245 31 H -1.0020 -1.4869 -3.1556 H 1 LIG1 0.0245 32 H 0.4193 -1.6015 -4.2029 H 1 LIG1 0.0245 33 H -0.9252 -0.2967 1.4098 H 1 LIG1 0.0659 34 H 3.3759 -0.2156 1.0370 H 1 LIG1 0.0622 35 H 0.6293 2.3809 0.9866 H 1 LIG1 0.2103 36 H 3.5691 -1.8182 2.9104 H 1 LIG1 0.0655 37 H -0.7487 -2.6098 4.1099 H 1 LIG1 0.2923 38 H 2.4393 -3.0835 4.4648 H 1 LIG1 0.2923 @BOND 1 1 35 1 2 1 6 1 3 2 15 1 4 2 37 1 5 3 17 1 6 3 38 1 7 4 8 1 8 4 22 1 9 4 5 1 10 5 6 1 11 5 7 1 12 5 18 1 13 6 9 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 8 11 1 19 8 12 1 20 8 23 1 21 9 13 ar 22 9 14 ar 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1 32 13 15 ar 33 13 33 1 34 14 16 ar 35 14 34 1 36 15 17 ar 37 16 17 ar 38 16 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2264 0.3505 0.6064 O.3 1 LIG1 -0.4675 2 O 0.5095 0.7521 -1.5277 O.2 1 LIG1 -0.2501 3 N -0.2612 -2.6524 -0.2520 N.3 1 LIG1 -0.3121 4 C -0.8844 -1.7046 0.6777 C.3 1 LIG1 0.0246 5 C -2.2315 -2.2837 1.1693 C.3 1 LIG1 -0.0364 6 C -1.0247 -0.2796 0.0631 C.3 1 LIG1 0.0966 7 C -2.0311 -3.6455 1.8455 C.3 1 LIG1 -0.0505 8 C -1.2756 -4.5804 0.8942 C.3 1 LIG1 -0.0404 9 C 0.0266 -3.9226 0.4073 C.3 1 LIG1 -0.0038 10 C -2.1260 -0.1550 -0.9950 C.ar 1 LIG1 -0.0322 11 C 0.3201 0.3274 -0.3861 C.2 1 LIG1 0.3158 12 C -3.2507 0.6562 -0.7273 C.ar 1 LIG1 -0.0577 13 C -2.0519 -0.8404 -2.2302 C.ar 1 LIG1 -0.0577 14 C -4.2838 0.7815 -1.6763 C.ar 1 LIG1 -0.0615 15 C -3.0846 -0.7149 -3.1793 C.ar 1 LIG1 -0.0615 16 C -4.2014 0.0958 -2.9028 C.ar 1 LIG1 -0.0617 17 C 2.5171 0.8824 0.3630 C.3 1 LIG1 0.0817 18 H -0.2199 -1.6213 1.5394 H 1 LIG1 0.0472 19 H -2.7018 -1.5930 1.8698 H 1 LIG1 0.0281 20 H -2.9248 -2.3980 0.3348 H 1 LIG1 0.0281 21 H -1.3430 0.3623 0.8850 H 1 LIG1 0.0478 22 H -1.4632 -3.5196 2.7682 H 1 LIG1 0.0266 23 H -2.9923 -4.0790 2.1227 H 1 LIG1 0.0266 24 H -1.0536 -5.5230 1.3952 H 1 LIG1 0.0277 25 H -1.9062 -4.8244 0.0381 H 1 LIG1 0.0277 26 H 0.5997 -2.2603 -0.6065 H 1 LIG1 0.1222 27 H 0.5335 -4.5795 -0.2999 H 1 LIG1 0.0424 28 H 0.7122 -3.7600 1.2400 H 1 LIG1 0.0424 29 H -3.3281 1.1860 0.2108 H 1 LIG1 0.0621 30 H -1.1998 -1.4622 -2.4596 H 1 LIG1 0.0621 31 H -5.1402 1.4038 -1.4625 H 1 LIG1 0.0618 32 H -3.0187 -1.2408 -4.1204 H 1 LIG1 0.0618 33 H -4.9935 0.1919 -3.6306 H 1 LIG1 0.0618 34 H 3.1198 0.8217 1.2690 H 1 LIG1 0.0661 35 H 3.0263 0.3231 -0.4229 H 1 LIG1 0.0661 36 H 2.4564 1.9295 0.0638 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8865 0.3430 0.7533 O.3 1 LIG1 -0.4675 2 O 0.6131 0.1750 -1.5095 O.2 1 LIG1 -0.2501 3 N -0.7291 -2.8415 -0.4429 N.3 1 LIG1 -0.3121 4 C -1.3539 -1.8805 0.4703 C.3 1 LIG1 0.0246 5 C -0.7830 -2.0816 1.8936 C.3 1 LIG1 -0.0364 6 C -1.2486 -0.4154 -0.0468 C.3 1 LIG1 0.0966 7 C -1.0259 -3.5148 2.3824 C.3 1 LIG1 -0.0505 8 C -0.4657 -4.5047 1.3544 C.3 1 LIG1 -0.0404 9 C -1.0320 -4.2133 -0.0458 C.3 1 LIG1 -0.0038 10 C -2.2428 -0.1206 -1.1736 C.ar 1 LIG1 -0.0322 11 C 0.1857 0.0639 -0.3586 C.2 1 LIG1 0.3158 12 C -3.3151 0.7650 -0.9271 C.ar 1 LIG1 -0.0577 13 C -2.1297 -0.7207 -2.4502 C.ar 1 LIG1 -0.0577 14 C -4.2557 1.0491 -1.9361 C.ar 1 LIG1 -0.0615 15 C -3.0696 -0.4362 -3.4595 C.ar 1 LIG1 -0.0615 16 C -4.1337 0.4485 -3.2030 C.ar 1 LIG1 -0.0617 17 C 2.2276 0.7863 0.6423 C.3 1 LIG1 0.0817 18 H -2.4185 -2.1163 0.5175 H 1 LIG1 0.0472 19 H 0.2885 -1.8820 1.9092 H 1 LIG1 0.0281 20 H -1.2419 -1.3757 2.5865 H 1 LIG1 0.0281 21 H -1.5716 0.2144 0.7828 H 1 LIG1 0.0478 22 H -0.5592 -3.6705 3.3554 H 1 LIG1 0.0266 23 H -2.0953 -3.6842 2.5142 H 1 LIG1 0.0266 24 H 0.6229 -4.4368 1.3316 H 1 LIG1 0.0277 25 H -0.7068 -5.5261 1.6498 H 1 LIG1 0.0277 26 H -1.0776 -2.6838 -1.3777 H 1 LIG1 0.1222 27 H -2.1108 -4.3739 -0.0667 H 1 LIG1 0.0424 28 H -0.5938 -4.8958 -0.7743 H 1 LIG1 0.0424 29 H -3.4236 1.2320 0.0409 H 1 LIG1 0.0621 30 H -1.3153 -1.3943 -2.6697 H 1 LIG1 0.0621 31 H -5.0718 1.7281 -1.7373 H 1 LIG1 0.0618 32 H -2.9726 -0.8959 -4.4320 H 1 LIG1 0.0618 33 H -4.8545 0.6668 -3.9771 H 1 LIG1 0.0618 34 H 2.6426 0.9631 1.6346 H 1 LIG1 0.0661 35 H 2.8444 0.0375 0.1439 H 1 LIG1 0.0661 36 H 2.2842 1.7182 0.0783 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0138 1.3624 0.9325 O.3 1 LIG1 -0.4675 2 O -1.1282 -0.2632 2.0337 O.2 1 LIG1 -0.2501 3 N -1.9208 -2.6863 0.5204 N.3 1 LIG1 -0.3121 4 C -0.6014 -2.3179 -0.0018 C.3 1 LIG1 0.0246 5 C 0.5045 -2.8969 0.9116 C.3 1 LIG1 -0.0364 6 C -0.4534 -0.7866 -0.2464 C.3 1 LIG1 0.0966 7 C 0.3732 -4.4201 1.0355 C.3 1 LIG1 -0.0505 8 C -1.0490 -4.7767 1.4830 C.3 1 LIG1 -0.0404 9 C -2.0891 -4.1358 0.5485 C.3 1 LIG1 -0.0038 10 C -1.3732 -0.3244 -1.3780 C.ar 1 LIG1 -0.0322 11 C -0.5603 0.1208 1.0126 C.2 1 LIG1 0.3158 12 C -2.7268 0.0139 -1.1429 C.ar 1 LIG1 -0.0577 13 C -0.8639 -0.2494 -2.6927 C.ar 1 LIG1 -0.0577 14 C -3.5519 0.4292 -2.2058 C.ar 1 LIG1 -0.0615 15 C -1.6893 0.1663 -3.7553 C.ar 1 LIG1 -0.0615 16 C -3.0334 0.5068 -3.5121 C.ar 1 LIG1 -0.0617 17 C 0.6978 1.8366 -0.2004 C.3 1 LIG1 0.0817 18 H -0.4974 -2.7981 -0.9764 H 1 LIG1 0.0472 19 H 1.4882 -2.6473 0.5131 H 1 LIG1 0.0281 20 H 0.4523 -2.4518 1.9057 H 1 LIG1 0.0281 21 H 0.5637 -0.6658 -0.6167 H 1 LIG1 0.0478 22 H 0.5852 -4.8881 0.0734 H 1 LIG1 0.0266 23 H 1.1049 -4.8095 1.7438 H 1 LIG1 0.0266 24 H -1.1756 -5.8595 1.4958 H 1 LIG1 0.0277 25 H -1.2121 -4.4325 2.5053 H 1 LIG1 0.0277 26 H -2.6348 -2.2768 -0.0656 H 1 LIG1 0.1222 27 H -3.0958 -4.3665 0.8974 H 1 LIG1 0.0424 28 H -2.0008 -4.5379 -0.4616 H 1 LIG1 0.0424 29 H -3.1411 -0.0439 -0.1468 H 1 LIG1 0.0621 30 H 0.1652 -0.5107 -2.8916 H 1 LIG1 0.0621 31 H -4.5837 0.6876 -2.0184 H 1 LIG1 0.0618 32 H -1.2912 0.2229 -4.7577 H 1 LIG1 0.0618 33 H -3.6666 0.8252 -4.3272 H 1 LIG1 0.0618 34 H 1.5521 1.2000 -0.4313 H 1 LIG1 0.0661 35 H 0.0529 1.9063 -1.0758 H 1 LIG1 0.0661 36 H 1.0787 2.8365 0.0070 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4581 0.2338 -0.1821 O.3 1 LIG1 -0.4675 2 O -0.5187 1.1842 0.4735 O.2 1 LIG1 -0.2501 3 N -1.4754 -3.1341 -0.6865 N.3 1 LIG1 -0.3121 4 C -0.8542 -2.0668 0.1022 C.3 1 LIG1 0.0246 5 C 0.4065 -2.6440 0.7950 C.3 1 LIG1 -0.0364 6 C -0.5705 -0.8616 -0.8392 C.3 1 LIG1 0.0966 7 C 0.0549 -3.8476 1.6796 C.3 1 LIG1 -0.0505 8 C -0.7205 -4.8838 0.8597 C.3 1 LIG1 -0.0404 9 C -1.9257 -4.2294 0.1657 C.3 1 LIG1 -0.0038 10 C -1.8116 -0.3824 -1.5951 C.ar 1 LIG1 -0.0322 11 C 0.1180 0.3075 -0.1139 C.2 1 LIG1 0.3158 12 C -3.0175 -0.0863 -0.9181 C.ar 1 LIG1 -0.0577 13 C -1.7564 -0.2410 -2.9987 C.ar 1 LIG1 -0.0577 14 C -4.1494 0.3452 -1.6363 C.ar 1 LIG1 -0.0615 15 C -2.8888 0.1903 -3.7166 C.ar 1 LIG1 -0.0615 16 C -4.0857 0.4832 -3.0358 C.ar 1 LIG1 -0.0617 17 C 2.2455 1.2269 0.4513 C.3 1 LIG1 0.0817 18 H -1.5621 -1.7523 0.8704 H 1 LIG1 0.0472 19 H 1.1399 -2.9398 0.0433 H 1 LIG1 0.0281 20 H 0.8882 -1.8902 1.4176 H 1 LIG1 0.0281 21 H 0.1360 -1.2081 -1.5947 H 1 LIG1 0.0478 22 H 0.9592 -4.2913 2.0970 H 1 LIG1 0.0266 23 H -0.5524 -3.5176 2.5233 H 1 LIG1 0.0266 24 H -0.0634 -5.3304 0.1121 H 1 LIG1 0.0277 25 H -1.0554 -5.6966 1.5046 H 1 LIG1 0.0277 26 H -2.2646 -2.7525 -1.1900 H 1 LIG1 0.1222 27 H -2.6434 -3.8591 0.8990 H 1 LIG1 0.0424 28 H -2.4456 -4.9644 -0.4491 H 1 LIG1 0.0424 29 H -3.0786 -0.1832 0.1557 H 1 LIG1 0.0621 30 H -0.8437 -0.4641 -3.5316 H 1 LIG1 0.0621 31 H -5.0665 0.5715 -1.1127 H 1 LIG1 0.0618 32 H -2.8389 0.2961 -4.7903 H 1 LIG1 0.0618 33 H -4.9539 0.8144 -3.5865 H 1 LIG1 0.0618 34 H 3.3034 1.0159 0.2958 H 1 LIG1 0.0661 35 H 2.0310 2.2142 0.0404 H 1 LIG1 0.0661 36 H 2.0563 1.2462 1.5253 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4381 0.8600 1.0031 O.3 1 LIG1 -0.4675 2 O 1.7067 -1.3654 1.2838 O.2 1 LIG1 -0.2501 3 N -0.5443 -3.1343 0.6944 N.3 1 LIG1 -0.3121 4 C -0.5288 -2.1204 -0.3651 C.3 1 LIG1 0.0246 5 C -1.7974 -2.2764 -1.2351 C.3 1 LIG1 -0.0364 6 C -0.3490 -0.6741 0.1892 C.3 1 LIG1 0.0966 7 C -1.8811 -3.6837 -1.8394 C.3 1 LIG1 -0.0505 8 C -1.7750 -4.7267 -0.7210 C.3 1 LIG1 -0.0404 9 C -0.5195 -4.4813 0.1328 C.3 1 LIG1 -0.0038 10 C -1.5244 -0.2224 1.0615 C.ar 1 LIG1 -0.0322 11 C 1.0238 -0.4277 0.8735 C.2 1 LIG1 0.3158 12 C -1.6413 -0.6268 2.4118 C.ar 1 LIG1 -0.0577 13 C -2.5192 0.6120 0.5056 C.ar 1 LIG1 -0.0577 14 C -2.7328 -0.1992 3.1920 C.ar 1 LIG1 -0.0615 15 C -3.6106 1.0397 1.2860 C.ar 1 LIG1 -0.0615 16 C -3.7175 0.6348 2.6298 C.ar 1 LIG1 -0.0617 17 C 0.7221 1.9732 0.4905 C.3 1 LIG1 0.0817 18 H 0.3374 -2.3280 -0.9961 H 1 LIG1 0.0472 19 H -2.6914 -2.0893 -0.6387 H 1 LIG1 0.0281 20 H -1.7974 -1.5351 -2.0346 H 1 LIG1 0.0281 21 H -0.3567 -0.0361 -0.6935 H 1 LIG1 0.0478 22 H -2.8143 -3.8078 -2.3893 H 1 LIG1 0.0266 23 H -1.0710 -3.8265 -2.5555 H 1 LIG1 0.0266 24 H -2.6632 -4.6823 -0.0891 H 1 LIG1 0.0277 25 H -1.7470 -5.7298 -1.1473 H 1 LIG1 0.0277 26 H 0.2701 -3.0019 1.2798 H 1 LIG1 0.1222 27 H 0.3850 -4.6174 -0.4616 H 1 LIG1 0.0424 28 H -0.4768 -5.2027 0.9491 H 1 LIG1 0.0424 29 H -0.8959 -1.2702 2.8558 H 1 LIG1 0.0621 30 H -2.4488 0.9270 -0.5252 H 1 LIG1 0.0621 31 H -2.8149 -0.5130 4.2222 H 1 LIG1 0.0618 32 H -4.3666 1.6779 0.8528 H 1 LIG1 0.0618 33 H -4.5549 0.9621 3.2283 H 1 LIG1 0.0618 34 H 0.5390 1.8762 -0.5798 H 1 LIG1 0.0661 35 H -0.2267 2.1075 1.0088 H 1 LIG1 0.0661 36 H 1.3093 2.8786 0.6429 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4682 0.3756 0.4221 O.3 1 LIG1 -0.4675 2 O 0.8951 -1.0156 2.1053 O.2 1 LIG1 -0.2501 3 N -0.9558 -3.0569 0.7122 N.3 1 LIG1 -0.3121 4 C -1.1476 -1.9193 -0.1916 C.3 1 LIG1 0.0246 5 C -0.3151 -2.1401 -1.4760 C.3 1 LIG1 -0.0364 6 C -0.8541 -0.5497 0.4893 C.3 1 LIG1 0.0966 7 C -0.6949 -3.4574 -2.1642 C.3 1 LIG1 -0.0505 8 C -0.5933 -4.6098 -1.1591 C.3 1 LIG1 -0.0404 9 C -1.4156 -4.3005 0.1026 C.3 1 LIG1 -0.0038 10 C -1.9357 -0.1410 1.4932 C.ar 1 LIG1 -0.0322 11 C 0.5782 -0.4141 1.0801 C.2 1 LIG1 0.3158 12 C -2.1217 -0.8232 2.7193 C.ar 1 LIG1 -0.0577 13 C -2.7824 0.9465 1.1826 C.ar 1 LIG1 -0.0577 14 C -3.1324 -0.4231 3.6146 C.ar 1 LIG1 -0.0615 15 C -3.7936 1.3466 2.0775 C.ar 1 LIG1 -0.0615 16 C -3.9694 0.6619 3.2943 C.ar 1 LIG1 -0.0617 17 C 1.1504 1.1398 -0.7296 C.3 1 LIG1 0.0817 18 H -2.1992 -1.9066 -0.4830 H 1 LIG1 0.0472 19 H -0.4732 -1.3151 -2.1708 H 1 LIG1 0.0281 20 H 0.7499 -2.1491 -1.2400 H 1 LIG1 0.0281 21 H -0.9699 0.1760 -0.3103 H 1 LIG1 0.0478 22 H -1.7140 -3.3922 -2.5475 H 1 LIG1 0.0266 23 H -0.0467 -3.6406 -3.0215 H 1 LIG1 0.0266 24 H -0.9434 -5.5357 -1.6160 H 1 LIG1 0.0277 25 H 0.4506 -4.7725 -0.8872 H 1 LIG1 0.0277 26 H -1.4712 -2.8927 1.5652 H 1 LIG1 0.1222 27 H -1.3064 -5.1088 0.8260 H 1 LIG1 0.0424 28 H -2.4775 -4.2257 -0.1357 H 1 LIG1 0.0424 29 H -1.4882 -1.6545 2.9891 H 1 LIG1 0.0621 30 H -2.6624 1.4823 0.2523 H 1 LIG1 0.0621 31 H -3.2644 -0.9488 4.5488 H 1 LIG1 0.0618 32 H -4.4350 2.1795 1.8297 H 1 LIG1 0.0618 33 H -4.7445 0.9687 3.9810 H 1 LIG1 0.0618 34 H 0.8412 0.5015 -1.5568 H 1 LIG1 0.0661 35 H 0.3603 1.8608 -0.5168 H 1 LIG1 0.0661 36 H 2.0310 1.6962 -1.0504 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.7128 -0.1047 0.2540 O.3 1 LIG1 -0.4675 2 O 0.0066 1.4132 0.3312 O.2 1 LIG1 -0.2501 3 N -0.9378 -3.2186 1.2950 N.3 1 LIG1 -0.3121 4 C -0.3439 -2.1619 0.4737 C.3 1 LIG1 0.0246 5 C -1.0385 -2.1350 -0.9097 C.3 1 LIG1 -0.0364 6 C -0.3491 -0.8171 1.2589 C.3 1 LIG1 0.0966 7 C -0.8982 -3.4909 -1.6120 C.3 1 LIG1 -0.0505 8 C -1.4205 -4.5981 -0.6888 C.3 1 LIG1 -0.0404 9 C -0.7346 -4.5305 0.6867 C.3 1 LIG1 -0.0038 10 C -1.7388 -0.3646 1.7264 C.ar 1 LIG1 -0.0322 11 C 0.4630 0.2901 0.5544 C.2 1 LIG1 0.3158 12 C -2.0797 -0.4986 3.0905 C.ar 1 LIG1 -0.0577 13 C -2.6933 0.1766 0.8328 C.ar 1 LIG1 -0.0577 14 C -3.3489 -0.1018 3.5544 C.ar 1 LIG1 -0.0615 15 C -3.9623 0.5742 1.2960 C.ar 1 LIG1 -0.0615 16 C -4.2913 0.4346 2.6572 C.ar 1 LIG1 -0.0617 17 C 2.5960 0.7966 -0.3906 C.3 1 LIG1 0.0817 18 H 0.6994 -2.4387 0.3135 H 1 LIG1 0.0472 19 H -2.0987 -1.9092 -0.8001 H 1 LIG1 0.0281 20 H -0.6140 -1.3539 -1.5406 H 1 LIG1 0.0281 21 H 0.2151 -1.0038 2.1733 H 1 LIG1 0.0478 22 H -1.4463 -3.4907 -2.5545 H 1 LIG1 0.0266 23 H 0.1490 -3.6747 -1.8555 H 1 LIG1 0.0266 24 H -2.4998 -4.4970 -0.5656 H 1 LIG1 0.0277 25 H -1.2504 -5.5744 -1.1434 H 1 LIG1 0.0277 26 H -0.5191 -3.2074 2.2142 H 1 LIG1 0.1222 27 H 0.3332 -4.7337 0.5951 H 1 LIG1 0.0424 28 H -1.1487 -5.2929 1.3469 H 1 LIG1 0.0424 29 H -1.3677 -0.9116 3.7899 H 1 LIG1 0.0621 30 H -2.4549 0.2976 -0.2134 H 1 LIG1 0.0621 31 H -3.5995 -0.2100 4.5994 H 1 LIG1 0.0618 32 H -4.6830 0.9878 0.6060 H 1 LIG1 0.0618 33 H -5.2646 0.7393 3.0127 H 1 LIG1 0.0618 34 H 3.5587 0.3145 -0.5604 H 1 LIG1 0.0661 35 H 2.1965 1.1087 -1.3563 H 1 LIG1 0.0661 36 H 2.7627 1.6834 0.2222 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE METHYLPHENIDATE 36 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1071 1.1974 -1.2395 O.3 1 LIG1 -0.4675 2 O -2.1009 1.0726 -0.7737 O.2 1 LIG1 -0.2501 3 N -1.7187 -2.2276 -0.8400 N.3 1 LIG1 -0.3121 4 C -0.5214 -1.8156 -0.1007 C.3 1 LIG1 0.0246 5 C -0.1760 -2.8940 0.9521 C.3 1 LIG1 -0.0364 6 C -0.6598 -0.3908 0.5167 C.3 1 LIG1 0.0966 7 C 0.0437 -4.2596 0.2894 C.3 1 LIG1 -0.0505 8 C -1.1760 -4.6124 -0.5697 C.3 1 LIG1 -0.0404 9 C -1.4908 -3.4775 -1.5589 C.3 1 LIG1 -0.0038 10 C -1.6087 -0.3115 1.7196 C.ar 1 LIG1 -0.0322 11 C -0.9503 0.7021 -0.5450 C.2 1 LIG1 0.3158 12 C -1.0882 0.0634 2.9785 C.ar 1 LIG1 -0.0577 13 C -2.9875 -0.6118 1.6127 C.ar 1 LIG1 -0.0577 14 C -1.9261 0.1370 4.1080 C.ar 1 LIG1 -0.0615 15 C -3.8258 -0.5381 2.7417 C.ar 1 LIG1 -0.0615 16 C -3.2957 -0.1642 3.9905 C.ar 1 LIG1 -0.0617 17 C 1.4596 0.8847 -0.9427 C.3 1 LIG1 0.0817 18 H 0.2914 -1.7821 -0.8260 H 1 LIG1 0.0472 19 H 0.7208 -2.6061 1.5017 H 1 LIG1 0.0281 20 H -0.9765 -2.9776 1.6884 H 1 LIG1 0.0281 21 H 0.3136 -0.1629 0.9459 H 1 LIG1 0.0478 22 H 0.9379 -4.2276 -0.3344 H 1 LIG1 0.0266 23 H 0.2130 -5.0273 1.0448 H 1 LIG1 0.0266 24 H -0.9950 -5.5410 -1.1115 H 1 LIG1 0.0277 25 H -2.0402 -4.7904 0.0719 H 1 LIG1 0.0277 26 H -1.9786 -1.5040 -1.4960 H 1 LIG1 0.1222 27 H -2.3848 -3.7216 -2.1331 H 1 LIG1 0.0424 28 H -0.6766 -3.3505 -2.2737 H 1 LIG1 0.0424 29 H -0.0388 0.2958 3.0865 H 1 LIG1 0.0621 30 H -3.4156 -0.8950 0.6633 H 1 LIG1 0.0621 31 H -1.5171 0.4242 5.0655 H 1 LIG1 0.0618 32 H -4.8770 -0.7679 2.6483 H 1 LIG1 0.0618 33 H -3.9387 -0.1078 4.8564 H 1 LIG1 0.0618 34 H 1.6652 -0.1788 -1.0552 H 1 LIG1 0.0661 35 H 2.1127 1.4210 -1.6311 H 1 LIG1 0.0661 36 H 1.7213 1.1946 0.0695 H 1 LIG1 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 26 1 7 4 5 1 8 4 6 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 27 1 23 9 28 1 24 10 12 ar 25 10 13 ar 26 12 14 ar 27 12 29 1 28 13 15 ar 29 13 30 1 30 14 16 ar 31 14 31 1 32 15 16 ar 33 15 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE PITAVASTATIN 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2968 1.5891 -0.1077 C.ar 1 LIG1 0.0527 2 C 0.2454 0.1813 0.0404 C.ar 1 LIG1 0.0046 3 N 1.4507 2.2709 -0.2410 N.ar 1 LIG1 -0.2507 4 C 1.4745 -0.5362 0.0932 C.ar 1 LIG1 0.0001 5 C 2.6237 1.6118 -0.1933 C.ar 1 LIG1 0.0719 6 C 2.6858 0.2017 -0.0188 C.ar 1 LIG1 0.0087 7 C 5.1377 0.3097 -0.0700 C.ar 1 LIG1 -0.0611 8 C 3.9506 -0.4349 0.0486 C.ar 1 LIG1 -0.0520 9 C 5.0760 1.7004 -0.2540 C.ar 1 LIG1 -0.0597 10 C 3.8257 2.3409 -0.3128 C.ar 1 LIG1 -0.0357 11 C -0.9332 2.4503 -0.2074 C.3 1 LIG1 0.0020 12 C -1.8740 2.6065 0.9710 C.3 1 LIG1 -0.0442 13 C -1.0354 3.7727 0.5290 C.3 1 LIG1 -0.0442 14 C 1.4954 -2.0004 0.2945 C.ar 1 LIG1 -0.0165 15 C 1.8438 -2.8712 -0.7625 C.ar 1 LIG1 -0.0513 16 C 1.8531 -4.2665 -0.5715 C.ar 1 LIG1 -0.0259 17 C 1.5138 -4.8069 0.6828 C.ar 1 LIG1 0.1234 18 C 1.1595 -2.5553 1.5490 C.ar 1 LIG1 -0.0513 19 C 1.1672 -3.9501 1.7440 C.ar 1 LIG1 -0.0259 20 F 1.5209 -6.1480 0.8681 F 1 LIG1 -0.2055 21 C -1.0734 -0.4848 0.0979 C.2 1 LIG1 -0.0538 22 C -1.4406 -1.5573 -0.6300 C.2 1 LIG1 -0.0552 23 C -2.7769 -2.2843 -0.5701 C.3 1 LIG1 0.0760 24 C -3.4931 -2.2440 -1.9372 C.3 1 LIG1 0.0034 25 C -4.5964 -3.3081 -2.1314 C.3 1 LIG1 0.0679 26 C -5.0986 -3.3462 -3.5930 C.3 1 LIG1 0.0708 27 C -5.9677 -4.5618 -3.9383 C.2 1 LIG1 0.3072 28 O -3.6158 -1.7410 0.4322 O.3 1 LIG1 -0.3877 29 O -5.6906 -3.0256 -1.2787 O.3 1 LIG1 -0.3912 30 O -6.1370 -5.5259 -3.1943 O.2 1 LIG1 -0.2509 31 O -6.5096 -4.4369 -5.1831 O.3 1 LIG1 -0.4806 32 H 6.0956 -0.1872 -0.0190 H 1 LIG1 0.0618 33 H 4.0354 -1.5012 0.1938 H 1 LIG1 0.0624 34 H 5.9854 2.2761 -0.3457 H 1 LIG1 0.0618 35 H 3.7870 3.4119 -0.4480 H 1 LIG1 0.0639 36 H -1.3728 2.3893 -1.2011 H 1 LIG1 0.0364 37 H -2.9409 2.6601 0.7645 H 1 LIG1 0.0272 38 H -1.6017 2.1298 1.9107 H 1 LIG1 0.0272 39 H -0.2128 4.0666 1.1782 H 1 LIG1 0.0272 40 H -1.5544 4.5904 0.0332 H 1 LIG1 0.0272 41 H 2.1029 -2.4646 -1.7293 H 1 LIG1 0.0624 42 H 2.1196 -4.9220 -1.3873 H 1 LIG1 0.0646 43 H 0.8896 -1.9049 2.3683 H 1 LIG1 0.0624 44 H 0.9064 -4.3626 2.7074 H 1 LIG1 0.0646 45 H -1.7746 -0.0694 0.8047 H 1 LIG1 0.0622 46 H -0.7376 -1.9673 -1.3395 H 1 LIG1 0.0598 47 H -2.5623 -3.3200 -0.3047 H 1 LIG1 0.0638 48 H -3.8862 -1.2441 -2.1282 H 1 LIG1 0.0318 49 H -2.7416 -2.4143 -2.7096 H 1 LIG1 0.0318 50 H -4.1929 -4.2846 -1.8592 H 1 LIG1 0.0599 51 H -5.6456 -2.4322 -3.8290 H 1 LIG1 0.0403 52 H -4.2433 -3.3738 -4.2689 H 1 LIG1 0.0403 53 H -3.2396 -1.9364 1.2768 H 1 LIG1 0.2102 54 H -5.9569 -2.1293 -1.4144 H 1 LIG1 0.2098 55 H -7.0446 -5.1805 -5.4142 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 11 1 4 2 4 ar 5 2 21 1 6 3 5 ar 7 4 6 ar 8 4 14 1 9 5 6 ar 10 5 10 ar 11 6 8 ar 12 7 8 ar 13 7 9 ar 14 7 32 1 15 8 33 1 16 9 10 ar 17 9 34 1 18 10 35 1 19 11 12 1 20 11 13 1 21 11 36 1 22 12 13 1 23 12 37 1 24 12 38 1 25 13 39 1 26 13 40 1 27 14 15 ar 28 14 18 ar 29 15 16 ar 30 15 41 1 31 16 17 ar 32 16 42 1 33 17 19 ar 34 17 20 1 35 18 19 ar 36 18 43 1 37 19 44 1 38 21 22 2 39 21 45 1 40 22 23 1 41 22 46 1 42 23 24 1 43 23 28 1 44 23 47 1 45 24 25 1 46 24 48 1 47 24 49 1 48 25 26 1 49 25 29 1 50 25 50 1 51 26 27 1 52 26 51 1 53 26 52 1 54 27 30 2 55 27 31 1 56 28 53 1 57 29 54 1 58 31 55 1 @MOLECULE PITAVASTATIN 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4927 1.9680 -0.0160 C.ar 1 LIG1 0.0527 2 C 0.2418 0.6084 -0.3212 C.ar 1 LIG1 0.0046 3 N 1.7115 2.4315 0.3210 N.ar 1 LIG1 -0.2507 4 C 1.3259 -0.3121 -0.2460 C.ar 1 LIG1 0.0001 5 C 2.7498 1.5776 0.4008 C.ar 1 LIG1 0.0719 6 C 2.6045 0.1899 0.1235 C.ar 1 LIG1 0.0087 7 C 4.9951 -0.1441 0.5674 C.ar 1 LIG1 -0.0611 8 C 3.7374 -0.6579 0.2043 C.ar 1 LIG1 -0.0520 9 C 5.1372 1.2241 0.8496 C.ar 1 LIG1 -0.0597 10 C 4.0200 2.0735 0.7634 C.ar 1 LIG1 -0.0357 11 C -0.5686 3.0328 -0.0666 C.3 1 LIG1 0.0020 12 C -1.8248 2.9331 0.7763 C.3 1 LIG1 -0.0442 13 C -0.7889 3.9743 1.1006 C.3 1 LIG1 -0.0442 14 C 1.1382 -1.7386 -0.5852 C.ar 1 LIG1 -0.0165 15 C 0.9497 -2.1364 -1.9274 C.ar 1 LIG1 -0.0513 16 C 0.7401 -3.4902 -2.2540 C.ar 1 LIG1 -0.0259 17 C 0.7200 -4.4638 -1.2382 C.ar 1 LIG1 0.1234 18 C 1.1236 -2.7266 0.4247 C.ar 1 LIG1 -0.0513 19 C 0.9146 -4.0816 0.1021 C.ar 1 LIG1 -0.0259 20 F 0.5133 -5.7650 -1.5497 F 1 LIG1 -0.2055 21 C -1.1267 0.1992 -0.6998 C.2 1 LIG1 -0.0538 22 C -1.7962 -0.8515 -0.1949 C.2 1 LIG1 -0.0552 23 C -3.1741 -1.2905 -0.6404 C.3 1 LIG1 0.0760 24 C -3.1069 -2.6721 -1.3223 C.3 1 LIG1 0.0034 25 C -4.4319 -3.1480 -1.9516 C.3 1 LIG1 0.0679 26 C -4.3178 -4.5885 -2.4988 C.3 1 LIG1 0.0708 27 C -5.6557 -5.2336 -2.8804 C.2 1 LIG1 0.3072 28 O -4.0273 -1.3534 0.4832 O.3 1 LIG1 -0.3877 29 O -4.7756 -2.2701 -3.0083 O.3 1 LIG1 -0.3912 30 O -6.7554 -4.7346 -2.6499 O.2 1 LIG1 -0.2509 31 O -5.4610 -6.4360 -3.4930 O.3 1 LIG1 -0.4806 32 H 5.8511 -0.8005 0.6275 H 1 LIG1 0.0618 33 H 3.6651 -1.7131 -0.0118 H 1 LIG1 0.0624 34 H 6.1017 1.6229 1.1282 H 1 LIG1 0.0618 35 H 4.1390 3.1257 0.9770 H 1 LIG1 0.0639 36 H -0.6644 3.4407 -1.0709 H 1 LIG1 0.0364 37 H -2.7574 3.2853 0.3405 H 1 LIG1 0.0272 38 H -1.9165 2.0934 1.4627 H 1 LIG1 0.0272 39 H -0.1964 3.8225 2.0009 H 1 LIG1 0.0272 40 H -1.0445 5.0080 0.8774 H 1 LIG1 0.0272 41 H 0.9558 -1.3945 -2.7125 H 1 LIG1 0.0624 42 H 0.5910 -3.7811 -3.2833 H 1 LIG1 0.0646 43 H 1.2643 -2.4407 1.4570 H 1 LIG1 0.0624 44 H 0.9000 -4.8270 0.8834 H 1 LIG1 0.0646 45 H -1.6014 0.7939 -1.4668 H 1 LIG1 0.0622 46 H -1.3440 -1.4522 0.5799 H 1 LIG1 0.0598 47 H -3.5710 -0.5472 -1.3329 H 1 LIG1 0.0638 48 H -2.3368 -2.6531 -2.0954 H 1 LIG1 0.0318 49 H -2.7695 -3.4077 -0.5902 H 1 LIG1 0.0318 50 H -5.2198 -3.1060 -1.1984 H 1 LIG1 0.0599 51 H -3.6456 -4.6158 -3.3577 H 1 LIG1 0.0403 52 H -3.8678 -5.2275 -1.7381 H 1 LIG1 0.0403 53 H -4.9173 -1.4490 0.1792 H 1 LIG1 0.2102 54 H -4.1023 -2.3129 -3.6701 H 1 LIG1 0.2098 55 H -6.2760 -6.8504 -3.7307 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 11 1 4 2 4 ar 5 2 21 1 6 3 5 ar 7 4 6 ar 8 4 14 1 9 5 6 ar 10 5 10 ar 11 6 8 ar 12 7 8 ar 13 7 9 ar 14 7 32 1 15 8 33 1 16 9 10 ar 17 9 34 1 18 10 35 1 19 11 12 1 20 11 13 1 21 11 36 1 22 12 13 1 23 12 37 1 24 12 38 1 25 13 39 1 26 13 40 1 27 14 15 ar 28 14 18 ar 29 15 16 ar 30 15 41 1 31 16 17 ar 32 16 42 1 33 17 19 ar 34 17 20 1 35 18 19 ar 36 18 43 1 37 19 44 1 38 21 22 2 39 21 45 1 40 22 23 1 41 22 46 1 42 23 24 1 43 23 28 1 44 23 47 1 45 24 25 1 46 24 48 1 47 24 49 1 48 25 26 1 49 25 29 1 50 25 50 1 51 26 27 1 52 26 51 1 53 26 52 1 54 27 30 2 55 27 31 1 56 28 53 1 57 29 54 1 58 31 55 1 @MOLECULE PITAVASTATIN 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2750 1.5769 -0.1922 C.ar 1 LIG1 0.0527 2 C 0.2483 0.1733 -0.0035 C.ar 1 LIG1 0.0046 3 N 1.4184 2.2814 -0.2947 N.ar 1 LIG1 -0.2507 4 C 1.4894 -0.5133 0.1259 C.ar 1 LIG1 0.0001 5 C 2.6023 1.6518 -0.1749 C.ar 1 LIG1 0.0719 6 C 2.6878 0.2492 0.0452 C.ar 1 LIG1 0.0087 7 C 5.1364 0.4132 0.0994 C.ar 1 LIG1 -0.0611 8 C 3.9620 -0.3552 0.1879 C.ar 1 LIG1 -0.0520 9 C 5.0524 1.7961 -0.1294 C.ar 1 LIG1 -0.0597 10 C 3.7921 2.4051 -0.2631 C.ar 1 LIG1 -0.0357 11 C -0.9681 2.4054 -0.3730 C.3 1 LIG1 0.0020 12 C -1.9648 2.5737 0.7566 C.3 1 LIG1 -0.0442 13 C -1.1331 3.7460 0.3176 C.3 1 LIG1 -0.0442 14 C 1.5334 -1.9699 0.3728 C.ar 1 LIG1 -0.0165 15 C 1.9462 -2.8635 -0.6410 C.ar 1 LIG1 -0.0513 16 C 1.9770 -4.2519 -0.4071 C.ar 1 LIG1 -0.0259 17 C 1.5952 -4.7624 0.8475 C.ar 1 LIG1 0.1234 18 C 1.1554 -2.4947 1.6283 C.ar 1 LIG1 -0.0513 19 C 1.1846 -3.8826 1.8661 C.ar 1 LIG1 -0.0259 20 F 1.6228 -6.0969 1.0740 F 1 LIG1 -0.2055 21 C -1.0564 -0.5221 0.0157 C.2 1 LIG1 -0.0538 22 C -1.3662 -1.6231 -0.6960 C.2 1 LIG1 -0.0552 23 C -2.6864 -2.3792 -0.6731 C.3 1 LIG1 0.0760 24 C -3.3389 -2.3954 -2.0700 C.3 1 LIG1 0.0034 25 C -4.5858 -3.2969 -2.1910 C.3 1 LIG1 0.0679 26 C -5.2643 -3.1469 -3.5710 C.3 1 LIG1 0.0708 27 C -6.6530 -3.7897 -3.6714 C.2 1 LIG1 0.3072 28 O -3.5909 -1.8255 0.2640 O.3 1 LIG1 -0.3877 29 O -4.1939 -4.6462 -2.0135 O.3 1 LIG1 -0.3912 30 O -7.2657 -4.2671 -2.7182 O.2 1 LIG1 -0.2509 31 O -7.1205 -3.7452 -4.9515 O.3 1 LIG1 -0.4806 32 H 6.1019 -0.0593 0.2079 H 1 LIG1 0.0618 33 H 4.0637 -1.4145 0.3691 H 1 LIG1 0.0624 34 H 5.9520 2.3900 -0.1982 H 1 LIG1 0.0618 35 H 3.7358 3.4704 -0.4326 H 1 LIG1 0.0639 36 H -1.3604 2.3050 -1.3832 H 1 LIG1 0.0364 37 H -3.0221 2.5961 0.5009 H 1 LIG1 0.0272 38 H -1.7251 2.1314 1.7217 H 1 LIG1 0.0272 39 H -0.3478 4.0781 0.9939 H 1 LIG1 0.0272 40 H -1.6471 4.5363 -0.2255 H 1 LIG1 0.0272 41 H 2.2381 -2.4801 -1.6079 H 1 LIG1 0.0624 42 H 2.2925 -4.9252 -1.1904 H 1 LIG1 0.0646 43 H 0.8363 -1.8265 2.4149 H 1 LIG1 0.0624 44 H 0.8912 -4.2720 2.8298 H 1 LIG1 0.0646 45 H -1.7977 -0.1037 0.6785 H 1 LIG1 0.0622 46 H -0.6239 -2.0364 -1.3624 H 1 LIG1 0.0598 47 H -2.4608 -3.3985 -0.3588 H 1 LIG1 0.0638 48 H -3.6063 -1.3724 -2.3393 H 1 LIG1 0.0318 49 H -2.6031 -2.7136 -2.8105 H 1 LIG1 0.0318 50 H -5.2968 -3.0353 -1.4060 H 1 LIG1 0.0599 51 H -5.3916 -2.0876 -3.7969 H 1 LIG1 0.0403 52 H -4.6217 -3.5530 -4.3535 H 1 LIG1 0.0403 53 H -3.2157 -1.9069 1.1277 H 1 LIG1 0.2102 54 H -3.8989 -4.7589 -1.1228 H 1 LIG1 0.2098 55 H -7.9778 -4.1340 -5.0304 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 11 1 4 2 4 ar 5 2 21 1 6 3 5 ar 7 4 6 ar 8 4 14 1 9 5 6 ar 10 5 10 ar 11 6 8 ar 12 7 8 ar 13 7 9 ar 14 7 32 1 15 8 33 1 16 9 10 ar 17 9 34 1 18 10 35 1 19 11 12 1 20 11 13 1 21 11 36 1 22 12 13 1 23 12 37 1 24 12 38 1 25 13 39 1 26 13 40 1 27 14 15 ar 28 14 18 ar 29 15 16 ar 30 15 41 1 31 16 17 ar 32 16 42 1 33 17 19 ar 34 17 20 1 35 18 19 ar 36 18 43 1 37 19 44 1 38 21 22 2 39 21 45 1 40 22 23 1 41 22 46 1 42 23 24 1 43 23 28 1 44 23 47 1 45 24 25 1 46 24 48 1 47 24 49 1 48 25 26 1 49 25 29 1 50 25 50 1 51 26 27 1 52 26 51 1 53 26 52 1 54 27 30 2 55 27 31 1 56 28 53 1 57 29 54 1 58 31 55 1 @MOLECULE PITAVASTATIN 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4733 1.9517 -0.1265 C.ar 1 LIG1 0.0527 2 C 0.2179 0.5801 -0.3678 C.ar 1 LIG1 0.0046 3 N 1.6963 2.4284 0.1749 N.ar 1 LIG1 -0.2507 4 C 1.3027 -0.3371 -0.2659 C.ar 1 LIG1 0.0001 5 C 2.7352 1.5779 0.2796 C.ar 1 LIG1 0.0719 6 C 2.5859 0.1795 0.0654 C.ar 1 LIG1 0.0087 7 C 4.9817 -0.1369 0.4943 C.ar 1 LIG1 -0.0611 8 C 3.7195 -0.6650 0.1695 C.ar 1 LIG1 -0.0520 9 C 5.1278 1.2423 0.7144 C.ar 1 LIG1 -0.0597 10 C 4.0099 2.0881 0.6046 C.ar 1 LIG1 -0.0357 11 C -0.5879 3.0143 -0.2120 C.3 1 LIG1 0.0020 12 C -1.8323 2.9550 0.6518 C.3 1 LIG1 -0.0442 13 C -0.7919 4.0093 0.9129 C.3 1 LIG1 -0.0442 14 C 1.1105 -1.7769 -0.5406 C.ar 1 LIG1 -0.0165 15 C 0.9054 -2.2323 -1.8619 C.ar 1 LIG1 -0.0513 16 C 0.6921 -3.5989 -2.1271 C.ar 1 LIG1 -0.0259 17 C 0.6851 -4.5276 -1.0701 C.ar 1 LIG1 0.1234 18 C 1.1086 -2.7203 0.5112 C.ar 1 LIG1 -0.0513 19 C 0.8960 -4.0879 0.2500 C.ar 1 LIG1 -0.0259 20 F 0.4757 -5.8412 -1.3226 F 1 LIG1 -0.2055 21 C -1.1550 0.1554 -0.7115 C.2 1 LIG1 -0.0538 22 C -1.8185 -0.8707 -0.1513 C.2 1 LIG1 -0.0552 23 C -3.2010 -1.3297 -0.5610 C.3 1 LIG1 0.0760 24 C -3.1385 -2.7479 -1.1665 C.3 1 LIG1 0.0034 25 C -4.4477 -3.2255 -1.8280 C.3 1 LIG1 0.0679 26 C -4.2321 -4.4983 -2.6773 C.3 1 LIG1 0.0708 27 C -5.4149 -4.8686 -3.5802 C.2 1 LIG1 0.3072 28 O -4.0461 -1.3172 0.5710 O.3 1 LIG1 -0.3877 29 O -5.3922 -3.5056 -0.8123 O.3 1 LIG1 -0.3912 30 O -6.3957 -4.1506 -3.7653 O.2 1 LIG1 -0.2509 31 O -5.2230 -6.0866 -4.1621 O.3 1 LIG1 -0.4806 32 H 5.8381 -0.7907 0.5727 H 1 LIG1 0.0618 33 H 3.6442 -1.7286 0.0009 H 1 LIG1 0.0624 34 H 6.0957 1.6521 0.9634 H 1 LIG1 0.0618 35 H 4.1319 3.1486 0.7702 H 1 LIG1 0.0639 36 H -0.6973 3.3751 -1.2329 H 1 LIG1 0.0364 37 H -2.7708 3.2878 0.2133 H 1 LIG1 0.0272 38 H -1.9144 2.1489 1.3784 H 1 LIG1 0.0272 39 H -0.1869 3.8993 1.8109 H 1 LIG1 0.0272 40 H -1.0502 5.0317 0.6452 H 1 LIG1 0.0272 41 H 0.9017 -1.5250 -2.6784 H 1 LIG1 0.0624 42 H 0.5302 -3.9339 -3.1410 H 1 LIG1 0.0646 43 H 1.2622 -2.3903 1.5283 H 1 LIG1 0.0624 44 H 0.8914 -4.7990 1.0628 H 1 LIG1 0.0646 45 H -1.6379 0.7147 -1.4998 H 1 LIG1 0.0622 46 H -1.3567 -1.4357 0.6448 H 1 LIG1 0.0598 47 H -3.6023 -0.6334 -1.2986 H 1 LIG1 0.0638 48 H -2.3603 -2.7413 -1.9311 H 1 LIG1 0.0318 49 H -2.8066 -3.4689 -0.4173 H 1 LIG1 0.0318 50 H -4.8367 -2.4231 -2.4567 H 1 LIG1 0.0599 51 H -3.3716 -4.3559 -3.3319 H 1 LIG1 0.0403 52 H -3.9903 -5.3447 -2.0327 H 1 LIG1 0.0403 53 H -4.0829 -0.4346 0.9081 H 1 LIG1 0.2102 54 H -5.3944 -2.7760 -0.2081 H 1 LIG1 0.2098 55 H -5.9414 -6.3284 -4.7258 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 11 1 4 2 4 ar 5 2 21 1 6 3 5 ar 7 4 6 ar 8 4 14 1 9 5 6 ar 10 5 10 ar 11 6 8 ar 12 7 8 ar 13 7 9 ar 14 7 32 1 15 8 33 1 16 9 10 ar 17 9 34 1 18 10 35 1 19 11 12 1 20 11 13 1 21 11 36 1 22 12 13 1 23 12 37 1 24 12 38 1 25 13 39 1 26 13 40 1 27 14 15 ar 28 14 18 ar 29 15 16 ar 30 15 41 1 31 16 17 ar 32 16 42 1 33 17 19 ar 34 17 20 1 35 18 19 ar 36 18 43 1 37 19 44 1 38 21 22 2 39 21 45 1 40 22 23 1 41 22 46 1 42 23 24 1 43 23 28 1 44 23 47 1 45 24 25 1 46 24 48 1 47 24 49 1 48 25 26 1 49 25 29 1 50 25 50 1 51 26 27 1 52 26 51 1 53 26 52 1 54 27 30 2 55 27 31 1 56 28 53 1 57 29 54 1 58 31 55 1 @MOLECULE ASENAPINE 36 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0735 1.4449 0.0961 C.ar 1 LIG1 0.0012 2 C 1.3127 2.1497 0.0970 C.ar 1 LIG1 0.1320 3 C 0.0915 0.0347 0.0052 C.ar 1 LIG1 -0.0364 4 C 2.5235 1.4301 0.0289 C.ar 1 LIG1 -0.0177 5 C 1.3057 -0.6725 -0.0673 C.ar 1 LIG1 0.0415 6 C 2.5247 0.0264 -0.0541 C.ar 1 LIG1 -0.0399 7 C -0.6196 4.4291 -0.6802 C.ar 1 LIG1 -0.0002 8 C 0.7809 4.2912 -0.7335 C.ar 1 LIG1 0.1319 9 O 1.4157 3.5151 0.1998 O.3 1 LIG1 -0.4555 10 C -1.3452 3.6237 0.3820 C.3 1 LIG1 0.0084 11 C -1.2965 2.1274 0.1417 C.3 1 LIG1 0.0085 12 C -0.5319 5.9557 -2.5843 C.ar 1 LIG1 -0.0613 13 C 0.8687 5.8143 -2.6352 C.ar 1 LIG1 -0.0583 14 C -1.2784 5.2656 -1.6088 C.ar 1 LIG1 -0.0548 15 C 1.5264 4.9844 -1.7070 C.ar 1 LIG1 -0.0190 16 CL 1.2975 -2.3945 -0.1744 Cl 1 LIG1 -0.0835 17 N -3.3273 2.6372 1.2464 N.3 1 LIG1 -0.3041 18 C -2.8439 3.8575 0.5915 C.3 1 LIG1 0.0062 19 C -2.2356 1.6579 1.2536 C.3 1 LIG1 0.0062 20 C -3.8184 2.8918 2.5925 C.3 1 LIG1 -0.0127 21 H -0.8543 3.8450 1.3325 H 1 LIG1 0.0369 22 H -1.7674 1.9193 -0.8215 H 1 LIG1 0.0369 23 H -0.8375 -0.5160 -0.0145 H 1 LIG1 0.0636 24 H 3.4630 1.9630 0.0409 H 1 LIG1 0.0655 25 H 3.4599 -0.5113 -0.1078 H 1 LIG1 0.0633 26 H -1.0349 6.5944 -3.2954 H 1 LIG1 0.0618 27 H 1.4386 6.3460 -3.3829 H 1 LIG1 0.0619 28 H -2.3503 5.3884 -1.5911 H 1 LIG1 0.0622 29 H 2.6012 4.8830 -1.7383 H 1 LIG1 0.0654 30 H -3.0548 4.7725 1.1471 H 1 LIG1 0.0433 31 H -3.3647 3.9177 -0.3639 H 1 LIG1 0.0433 32 H -2.6089 0.6448 1.1024 H 1 LIG1 0.0433 33 H -1.7060 1.6830 2.2078 H 1 LIG1 0.0433 34 H -4.1698 1.9670 3.0513 H 1 LIG1 0.0391 35 H -3.0373 3.3156 3.2254 H 1 LIG1 0.0391 36 H -4.6543 3.5916 2.5659 H 1 LIG1 0.0391 @BOND 1 1 3 ar 2 1 2 ar 3 1 11 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 23 1 8 4 6 ar 9 4 24 1 10 5 6 ar 11 5 16 1 12 6 25 1 13 7 8 ar 14 7 10 1 15 7 14 ar 16 8 9 1 17 8 15 ar 18 10 11 1 19 10 18 1 20 10 21 1 21 11 19 1 22 11 22 1 23 12 13 ar 24 12 14 ar 25 12 26 1 26 13 15 ar 27 13 27 1 28 14 28 1 29 15 29 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 @MOLECULE ASENAPINE 36 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1475 1.2929 -0.0674 C.ar 1 LIG1 0.0012 2 C 0.9550 2.1271 0.2262 C.ar 1 LIG1 0.1320 3 C 0.0831 -0.0575 -0.4104 C.ar 1 LIG1 -0.0364 4 C 2.2668 1.6139 0.1812 C.ar 1 LIG1 -0.0177 5 C 1.3948 -0.5683 -0.4609 C.ar 1 LIG1 0.0415 6 C 2.4875 0.2672 -0.1627 C.ar 1 LIG1 -0.0399 7 C -0.8777 4.1000 -1.1176 C.ar 1 LIG1 -0.0002 8 C 0.4133 4.2098 -0.5525 C.ar 1 LIG1 0.1319 9 O 0.7625 3.4456 0.5238 O.3 1 LIG1 -0.4555 10 C -1.9486 3.2118 -0.4897 C.3 1 LIG1 0.0084 11 C -1.5822 1.8035 0.0373 C.3 1 LIG1 0.0085 12 C -0.2468 5.7428 -2.8206 C.ar 1 LIG1 -0.0613 13 C 1.0350 5.8507 -2.2497 C.ar 1 LIG1 -0.0583 14 C -1.1994 4.8737 -2.2545 C.ar 1 LIG1 -0.0548 15 C 1.3639 5.0846 -1.1159 C.ar 1 LIG1 -0.0190 16 CL 1.6613 -2.2203 -0.8812 Cl 1 LIG1 -0.0835 17 N -3.1933 2.7605 1.4427 N.3 1 LIG1 -0.3041 18 C -2.6269 3.8836 0.7093 C.3 1 LIG1 0.0062 19 C -2.0881 1.8136 1.4841 C.3 1 LIG1 0.0062 20 C -3.6131 3.1517 2.7795 C.3 1 LIG1 -0.0127 21 H -2.7172 3.0632 -1.2504 H 1 LIG1 0.0369 22 H -2.2064 1.0985 -0.5150 H 1 LIG1 0.0369 23 H -0.7484 -0.7120 -0.6274 H 1 LIG1 0.0636 24 H 3.1053 2.2580 0.4016 H 1 LIG1 0.0655 25 H 3.4942 -0.1224 -0.1997 H 1 LIG1 0.0633 26 H -0.5020 6.3311 -3.6897 H 1 LIG1 0.0618 27 H 1.7657 6.5181 -2.6823 H 1 LIG1 0.0619 28 H -2.1843 4.8117 -2.6939 H 1 LIG1 0.0622 29 H 2.3503 5.1601 -0.6824 H 1 LIG1 0.0654 30 H -1.8859 4.3926 1.3291 H 1 LIG1 0.0433 31 H -3.3821 4.6125 0.4131 H 1 LIG1 0.0433 32 H -2.3967 0.8266 1.8302 H 1 LIG1 0.0433 33 H -1.3109 2.1833 2.1560 H 1 LIG1 0.0433 34 H -3.9939 2.2874 3.3245 H 1 LIG1 0.0391 35 H -2.7885 3.5802 3.3509 H 1 LIG1 0.0391 36 H -4.4116 3.8922 2.7238 H 1 LIG1 0.0391 @BOND 1 1 3 ar 2 1 2 ar 3 1 11 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 23 1 8 4 6 ar 9 4 24 1 10 5 6 ar 11 5 16 1 12 6 25 1 13 7 8 ar 14 7 10 1 15 7 14 ar 16 8 9 1 17 8 15 ar 18 10 11 1 19 10 18 1 20 10 21 1 21 11 19 1 22 11 22 1 23 12 13 ar 24 12 14 ar 25 12 26 1 26 13 15 ar 27 13 27 1 28 14 28 1 29 15 29 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 @MOLECULE ASENAPINE 36 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1606 1.5500 0.5208 C.ar 1 LIG1 0.0012 2 C 1.3722 2.2235 0.2435 C.ar 1 LIG1 0.1320 3 C 0.1002 0.1514 0.3065 C.ar 1 LIG1 -0.0364 4 C 2.4906 1.5207 -0.2478 C.ar 1 LIG1 -0.0177 5 C 1.2159 -0.5503 -0.1901 C.ar 1 LIG1 0.0415 6 C 2.4128 0.1341 -0.4681 C.ar 1 LIG1 -0.0399 7 C -0.5977 4.3673 -0.5382 C.ar 1 LIG1 -0.0002 8 C 0.8144 4.2969 -0.5356 C.ar 1 LIG1 0.1319 9 O 1.4630 3.5729 0.4215 O.3 1 LIG1 -0.4555 10 C -1.4054 3.7208 0.5952 C.3 1 LIG1 0.0084 11 C -1.0264 2.3127 1.1245 C.3 1 LIG1 0.0085 12 C -0.4808 5.7567 -2.5594 C.ar 1 LIG1 -0.0613 13 C 0.9229 5.6729 -2.5481 C.ar 1 LIG1 -0.0583 14 C -1.2352 5.1147 -1.5585 C.ar 1 LIG1 -0.0548 15 C 1.5696 4.9449 -1.5336 C.ar 1 LIG1 -0.0190 16 CL 1.1175 -2.2534 -0.4481 Cl 1 LIG1 -0.0835 17 N -3.4133 2.5597 1.2169 N.3 1 LIG1 -0.3041 18 C -2.9208 3.6144 0.3393 C.3 1 LIG1 0.0062 19 C -2.3656 1.5512 1.1149 C.3 1 LIG1 0.0062 20 C -3.6007 3.0245 2.5875 C.3 1 LIG1 -0.0127 21 H -1.2748 4.4107 1.4304 H 1 LIG1 0.0369 22 H -0.7448 2.4412 2.1708 H 1 LIG1 0.0369 23 H -0.7944 -0.4092 0.5302 H 1 LIG1 0.0636 24 H 3.4074 2.0495 -0.4630 H 1 LIG1 0.0655 25 H 3.2702 -0.4022 -0.8474 H 1 LIG1 0.0633 26 H -0.9807 6.3215 -3.3325 H 1 LIG1 0.0618 27 H 1.5021 6.1672 -3.3141 H 1 LIG1 0.0619 28 H -2.3088 5.2209 -1.5865 H 1 LIG1 0.0622 29 H 2.6474 4.8762 -1.5236 H 1 LIG1 0.0654 30 H -3.4476 4.5596 0.4774 H 1 LIG1 0.0433 31 H -3.1030 3.2810 -0.6836 H 1 LIG1 0.0433 32 H -2.5036 1.0528 0.1541 H 1 LIG1 0.0433 33 H -2.4335 0.7908 1.8942 H 1 LIG1 0.0433 34 H -3.9370 2.2020 3.2193 H 1 LIG1 0.0391 35 H -2.6900 3.4339 3.0245 H 1 LIG1 0.0391 36 H -4.3669 3.7996 2.6187 H 1 LIG1 0.0391 @BOND 1 1 3 ar 2 1 2 ar 3 1 11 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 23 1 8 4 6 ar 9 4 24 1 10 5 6 ar 11 5 16 1 12 6 25 1 13 7 8 ar 14 7 10 1 15 7 14 ar 16 8 9 1 17 8 15 ar 18 10 11 1 19 10 18 1 20 10 21 1 21 11 19 1 22 11 22 1 23 12 13 ar 24 12 14 ar 25 12 26 1 26 13 15 ar 27 13 27 1 28 14 28 1 29 15 29 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 @MOLECULE ASENAPINE 36 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1851 1.4494 0.4542 C.ar 1 LIG1 0.0012 2 C 1.3659 2.1261 0.0928 C.ar 1 LIG1 0.1320 3 C 0.1326 0.0396 0.3781 C.ar 1 LIG1 -0.0364 4 C 2.4941 1.4036 -0.3419 C.ar 1 LIG1 -0.0177 5 C 1.2605 -0.6823 -0.0605 C.ar 1 LIG1 0.0415 6 C 2.4397 -0.0013 -0.4220 C.ar 1 LIG1 -0.0399 7 C -0.6581 4.1613 -0.9331 C.ar 1 LIG1 -0.0002 8 C 0.7451 4.2577 -0.7000 C.ar 1 LIG1 0.1319 9 O 1.4231 3.4892 0.2141 O.3 1 LIG1 -0.4555 10 C -1.5696 3.1426 -0.2430 C.3 1 LIG1 0.0084 11 C -0.9905 2.3083 0.8830 C.3 1 LIG1 0.0085 12 C -0.4830 5.9677 -2.5866 C.ar 1 LIG1 -0.0613 13 C 0.8974 6.0671 -2.3442 C.ar 1 LIG1 -0.0583 14 C -1.2511 5.0196 -1.8864 C.ar 1 LIG1 -0.0548 15 C 1.5040 5.2154 -1.4040 C.ar 1 LIG1 -0.0190 16 CL 1.1969 -2.4038 -0.1557 Cl 1 LIG1 -0.0835 17 N -3.3188 2.6028 1.2582 N.3 1 LIG1 -0.3041 18 C -2.7927 3.7216 0.4693 C.3 1 LIG1 0.0062 19 C -2.2420 1.6236 1.4396 C.3 1 LIG1 0.0062 20 C -3.8662 3.0611 2.5264 C.3 1 LIG1 -0.0127 21 H -1.9132 2.4668 -1.0291 H 1 LIG1 0.0369 22 H -0.6215 2.9769 1.6641 H 1 LIG1 0.0369 23 H -0.7606 -0.5023 0.6481 H 1 LIG1 0.0636 24 H 3.4008 1.9261 -0.6092 H 1 LIG1 0.0655 25 H 3.3044 -0.5556 -0.7562 H 1 LIG1 0.0633 26 H -0.9532 6.6168 -3.3107 H 1 LIG1 0.0618 27 H 1.4906 6.7947 -2.8783 H 1 LIG1 0.0619 28 H -2.3094 4.9508 -2.0911 H 1 LIG1 0.0622 29 H 2.5651 5.2968 -1.2193 H 1 LIG1 0.0654 30 H -2.4769 4.5359 1.1242 H 1 LIG1 0.0433 31 H -3.5445 4.1134 -0.2163 H 1 LIG1 0.0433 32 H -2.5122 0.7578 0.8353 H 1 LIG1 0.0433 33 H -2.1165 1.2879 2.4700 H 1 LIG1 0.0433 34 H -4.2877 2.2236 3.0831 H 1 LIG1 0.0391 35 H -3.0980 3.5300 3.1430 H 1 LIG1 0.0391 36 H -4.6629 3.7865 2.3578 H 1 LIG1 0.0391 @BOND 1 1 3 ar 2 1 2 ar 3 1 11 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 23 1 8 4 6 ar 9 4 24 1 10 5 6 ar 11 5 16 1 12 6 25 1 13 7 8 ar 14 7 10 1 15 7 14 ar 16 8 9 1 17 8 15 ar 18 10 11 1 19 10 18 1 20 10 21 1 21 11 19 1 22 11 22 1 23 12 13 ar 24 12 14 ar 25 12 26 1 26 13 15 ar 27 13 27 1 28 14 28 1 29 15 29 1 30 17 18 1 31 17 19 1 32 17 20 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 3.2312 6.2073 2.2423 N.pl3 0 UNK0 -0.3413 2 C 2.2850 5.1855 2.1676 C.ar 0 UNK0 0.1491 3 C 2.6841 3.8537 1.9039 C.ar 0 UNK0 0.1476 4 N 1.0152 5.5651 2.3601 N.ar 0 UNK0 -0.1978 5 C 1.6149 2.8981 1.8522 C.ar 0 UNK0 0.1851 6 N 3.9760 3.5070 1.7142 N.ar 0 UNK0 -0.2435 7 C 0.1115 4.5801 2.2868 C.ar 0 UNK0 0.2163 8 N 1.8872 1.5985 1.6065 N.ar 0 UNK0 -0.2325 9 N 0.3382 3.2811 2.0460 N.ar 0 UNK0 -0.1932 10 C 4.2109 2.2089 1.4693 C.ar 0 UNK0 0.0609 11 N -1.2149 4.9458 2.4828 N.pl3 0 UNK0 -0.3274 12 C 3.1726 1.2622 1.4190 C.ar 0 UNK0 0.0513 13 C 5.6586 1.8072 1.2477 C.3 0 UNK0 -0.0012 14 C 6.2156 2.2222 -0.1325 C.3 0 UNK0 0.0004 15 C 5.4117 1.6167 -1.3101 C.3 0 UNK0 0.0160 16 C 7.7057 1.9007 -0.2224 C.ar 0 UNK0 -0.0430 17 C 5.8096 2.1113 -2.6404 C.1 0 UNK0 -0.1050 18 C 8.1583 0.5638 -0.1968 C.ar 0 UNK0 -0.0576 19 C 8.6486 2.9448 -0.3284 C.ar 0 UNK0 -0.0576 20 C 6.1530 2.5230 -3.7375 C.1 0 UNK0 -0.1192 21 C 9.5338 0.2757 -0.2822 C.ar 0 UNK0 -0.0494 22 C 10.0245 2.6575 -0.4145 C.ar 0 UNK0 -0.0494 23 C 10.4787 1.3182 -0.4030 C.ar 0 UNK0 0.0367 24 C 11.9442 0.9960 -0.4737 C.2 0 UNK0 0.2447 25 N 12.6797 1.8286 -1.2325 N.am 1 GLU1 -0.2983 26 O 12.3948 -0.0045 0.0837 O.2 0 UNK0 -0.2702 27 CA 14.1238 1.7835 -1.4797 C.3 1 GLU1 0.1209 28 CB 14.9578 1.6526 -0.1794 C.3 1 GLU1 -0.0140 29 C 14.4533 0.7888 -2.6019 C.2 1 GLU1 0.3253 30 CG 16.4404 2.0341 -0.3577 C.3 1 GLU1 0.0470 31 O 13.9336 1.0373 -3.8375 O.3 1 GLU1 -0.4793 32 OXT 15.1457 -0.2061 -2.3976 O.2 1 GLU1 -0.2489 33 CD 17.2239 1.9109 0.9479 C.2 1 GLU1 0.3048 34 OE1 16.9020 2.8899 1.8409 O.3 1 GLU1 -0.4806 35 OE2 18.0541 1.0323 1.1674 O.2 1 GLU1 -0.2510 36 H 2.9623 7.1614 2.4325 H 0 UNK0 0.1438 37 H 4.2144 6.0159 2.1142 H 0 UNK0 0.1438 38 H -1.4724 5.9037 2.6695 H 0 UNK0 0.1452 39 H -1.9573 4.2632 2.4438 H 0 UNK0 0.1452 40 H 3.3694 0.2190 1.2199 H 0 UNK0 0.0848 41 H 6.2595 2.2619 2.0368 H 0 UNK0 0.0335 42 H 5.7504 0.7290 1.3831 H 0 UNK0 0.0335 43 H 6.1144 3.3072 -0.1971 H 0 UNK0 0.0362 44 H 5.4902 0.5294 -1.3187 H 0 UNK0 0.0403 45 H 4.3521 1.8515 -1.2115 H 0 UNK0 0.0403 46 H 7.4522 -0.2488 -0.1113 H 0 UNK0 0.0621 47 H 8.3216 3.9742 -0.3427 H 0 UNK0 0.0621 48 H 6.4568 2.8826 -4.6949 H 0 UNK0 0.1228 49 H 9.8583 -0.7549 -0.2592 H 0 UNK0 0.0625 50 H 10.7239 3.4780 -0.4834 H 0 UNK0 0.0625 51 H 12.1839 2.5848 -1.6809 H 1 GLU1 0.1498 52 HA 14.3547 2.7653 -1.8941 H 1 GLU1 0.0614 53 HB1 14.5210 2.2990 0.5836 H 1 GLU1 0.0294 54 HB2 14.8930 0.6368 0.2129 H 1 GLU1 0.0294 55 HG1 16.9155 1.3975 -1.1044 H 1 GLU1 0.0378 56 HG2 16.5252 3.0586 -0.7220 H 1 GLU1 0.0378 57 H 14.1763 0.3728 -4.4636 H 1 GLU1 0.2951 58 HE1 17.3888 2.8100 2.6466 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.5453 6.2171 1.2698 N.pl3 0 UNK0 -0.3413 2 C 1.8754 5.0661 1.6839 C.ar 0 UNK0 0.1491 3 C 2.5693 3.8406 1.8218 C.ar 0 UNK0 0.1476 4 N 0.5677 5.2205 1.9284 N.ar 0 UNK0 -0.1978 5 C 1.7659 2.7325 2.2525 C.ar 0 UNK0 0.1851 6 N 3.8904 3.7218 1.5660 N.ar 0 UNK0 -0.2435 7 C -0.0699 4.1121 2.3246 C.ar 0 UNK0 0.2163 8 N 2.3304 1.5164 2.4136 N.ar 0 UNK0 -0.2325 9 N 0.4508 2.8892 2.4984 N.ar 0 UNK0 -0.1932 10 C 4.4194 2.5000 1.7354 C.ar 0 UNK0 0.0609 11 N -1.4286 4.2436 2.5858 N.pl3 0 UNK0 -0.3274 12 C 3.6427 1.4065 2.1559 C.ar 0 UNK0 0.0513 13 C 5.8997 2.3405 1.4350 C.3 0 UNK0 -0.0012 14 C 6.2037 1.8694 -0.0057 C.3 0 UNK0 0.0004 15 C 5.6743 2.8398 -1.0912 C.3 0 UNK0 0.0160 16 C 7.6965 1.5881 -0.1629 C.ar 0 UNK0 -0.0430 17 C 5.8255 2.3536 -2.4746 C.1 0 UNK0 -0.1050 18 C 8.1467 0.2722 -0.3999 C.ar 0 UNK0 -0.0576 19 C 8.6410 2.6331 -0.0698 C.ar 0 UNK0 -0.0576 20 C 5.9630 1.9430 -3.6163 C.1 0 UNK0 -0.1192 21 C 9.5214 0.0056 -0.5481 C.ar 0 UNK0 -0.0494 22 C 10.0158 2.3674 -0.2182 C.ar 0 UNK0 -0.0494 23 C 10.4675 1.0512 -0.4698 C.ar 0 UNK0 0.0367 24 C 11.9319 0.7478 -0.6107 C.2 0 UNK0 0.2447 25 N 12.6644 1.7113 -1.1983 N.am 1 GLU1 -0.2983 26 O 12.3840 -0.3420 -0.2606 O.2 0 UNK0 -0.2702 27 CA 14.1069 1.7143 -1.4582 C.3 1 GLU1 0.1209 28 CB 14.9483 1.3334 -0.2131 C.3 1 GLU1 -0.0140 29 C 14.4283 0.9559 -2.7540 C.2 1 GLU1 0.3253 30 CG 16.4305 1.7416 -0.3229 C.3 1 GLU1 0.0470 31 O 13.9020 1.4396 -3.9148 O.3 1 GLU1 -0.4793 32 OXT 15.1201 -0.0602 -2.7506 O.2 1 GLU1 -0.2489 33 CD 17.2212 1.3674 0.9294 C.2 1 GLU1 0.3048 34 OE1 16.9061 2.1550 1.9970 O.3 1 GLU1 -0.4806 35 OE2 18.0513 0.4626 0.9695 O.2 1 GLU1 -0.2510 36 H 2.0645 7.0987 1.1683 H 0 UNK0 0.1438 37 H 3.5339 6.1979 1.0645 H 0 UNK0 0.1438 38 H -1.8993 5.1301 2.4798 H 0 UNK0 0.1452 39 H -1.9819 3.4559 2.8888 H 0 UNK0 0.1452 40 H 4.0751 0.4251 2.2845 H 0 UNK0 0.0848 41 H 6.4044 3.2863 1.6375 H 0 UNK0 0.0335 42 H 6.3111 1.6235 2.1470 H 0 UNK0 0.0335 43 H 5.6800 0.9210 -0.1391 H 0 UNK0 0.0362 44 H 4.6079 3.0192 -0.9589 H 0 UNK0 0.0403 45 H 6.1653 3.8105 -1.0203 H 0 UNK0 0.0403 46 H 7.4399 -0.5415 -0.4704 H 0 UNK0 0.0621 47 H 8.3150 3.6455 0.1182 H 0 UNK0 0.0621 48 H 6.0866 1.5825 -4.6128 H 0 UNK0 0.1228 49 H 9.8442 -1.0099 -0.7278 H 0 UNK0 0.0625 50 H 10.7162 3.1853 -0.1307 H 0 UNK0 0.0625 51 H 12.1673 2.5403 -1.4887 H 1 GLU1 0.1498 52 HA 14.3370 2.7576 -1.6759 H 1 GLU1 0.0614 53 HB1 14.5170 1.8197 0.6634 H 1 GLU1 0.0294 54 HB2 14.8842 0.2608 -0.0248 H 1 GLU1 0.0294 55 HG1 16.9002 1.2615 -1.1816 H 1 GLU1 0.0378 56 HG2 16.5147 2.8172 -0.4823 H 1 GLU1 0.0378 57 H 14.1400 0.9090 -4.6593 H 1 GLU1 0.2951 58 HE1 17.3974 1.9204 2.7691 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9487 1.6583 -0.3331 N.pl3 0 UNK0 -0.3413 2 C 0.9630 2.6760 0.6206 C.ar 0 UNK0 0.1491 3 C 2.1717 3.0501 1.2535 C.ar 0 UNK0 0.1476 4 N -0.2231 3.2452 0.8710 N.ar 0 UNK0 -0.1978 5 C 2.0542 4.1126 2.2103 C.ar 0 UNK0 0.1851 6 N 3.3502 2.4524 0.9759 N.ar 0 UNK0 -0.2435 7 C -0.2010 4.2230 1.7853 C.ar 0 UNK0 0.2163 8 N 3.1508 4.5485 2.8671 N.ar 0 UNK0 -0.2325 9 N 0.8606 4.6840 2.4617 N.ar 0 UNK0 -0.1932 10 C 4.4204 2.9107 1.6431 C.ar 0 UNK0 0.0609 11 N -1.4188 4.8312 2.0655 N.pl3 0 UNK0 -0.3274 12 C 4.3188 3.9519 2.5820 C.ar 0 UNK0 0.0513 13 C 5.7591 2.2658 1.3266 C.3 0 UNK0 -0.0012 14 C 6.5406 2.9745 0.1908 C.3 0 UNK0 0.0004 15 C 5.7948 3.0778 -1.1642 C.3 0 UNK0 0.0160 16 C 7.9525 2.4134 0.0219 C.ar 0 UNK0 -0.0430 17 C 5.3526 1.8053 -1.7652 C.1 0 UNK0 -0.1050 18 C 8.1864 1.0231 -0.0676 C.ar 0 UNK0 -0.0576 19 C 9.0504 3.2973 -0.0495 C.ar 0 UNK0 -0.0576 20 C 4.9738 0.7509 -2.2505 C.1 0 UNK0 -0.1192 21 C 9.4947 0.5273 -0.2256 C.ar 0 UNK0 -0.0494 22 C 10.3594 2.8028 -0.2074 C.ar 0 UNK0 -0.0494 23 C 10.5921 1.4118 -0.3069 C.ar 0 UNK0 0.0367 24 C 11.9840 0.8666 -0.4553 C.2 0 UNK0 0.2447 25 N 12.8315 1.6287 -1.1650 N.am 1 GLU1 -0.2983 26 O 12.2857 -0.2330 0.0088 O.2 0 UNK0 -0.2702 27 CA 14.2157 1.2866 -1.4769 C.3 1 GLU1 0.1209 28 CB 15.1478 1.6974 -0.3132 C.3 1 GLU1 -0.0140 29 C 14.5710 1.8413 -2.8611 C.2 1 GLU1 0.3253 30 CG 16.5780 1.1350 -0.4329 C.3 1 GLU1 0.0470 31 O 13.9424 1.2942 -3.9399 O.3 1 GLU1 -0.4793 32 OXT 15.3716 2.7639 -2.9989 O.2 1 GLU1 -0.2489 33 CD 17.4499 1.5345 0.7560 C.2 1 GLU1 0.3048 34 OE1 17.1240 0.8527 1.8910 O.3 1 GLU1 -0.4806 35 OE2 18.3456 2.3732 0.6962 O.2 1 GLU1 -0.2510 36 H 0.0959 1.3837 -0.7980 H 0 UNK0 0.1438 37 H 1.7979 1.1767 -0.5915 H 0 UNK0 0.1438 38 H -2.2673 4.5442 1.6003 H 0 UNK0 0.1452 39 H -1.4880 5.5768 2.7423 H 0 UNK0 0.1452 40 H 5.1854 4.3192 3.1118 H 0 UNK0 0.0848 41 H 6.3597 2.2711 2.2372 H 0 UNK0 0.0335 42 H 5.5892 1.2153 1.0891 H 0 UNK0 0.0335 43 H 6.6730 4.0032 0.5298 H 0 UNK0 0.0362 44 H 4.9008 3.6908 -1.0492 H 0 UNK0 0.0403 45 H 6.4186 3.5909 -1.8968 H 0 UNK0 0.0403 46 H 7.3651 0.3240 -0.0212 H 0 UNK0 0.0621 47 H 8.8950 4.3642 0.0188 H 0 UNK0 0.0621 48 H 4.6457 -0.1722 -2.6729 H 0 UNK0 0.1228 49 H 9.6486 -0.5404 -0.2901 H 0 UNK0 0.0625 50 H 11.1797 3.5049 -0.2458 H 0 UNK0 0.0625 51 H 12.4847 2.5015 -1.5350 H 1 GLU1 0.1498 52 HA 14.2724 0.2012 -1.5753 H 1 GLU1 0.0614 53 HB1 15.1812 2.7855 -0.2347 H 1 GLU1 0.0294 54 HB2 14.7165 1.3455 0.6254 H 1 GLU1 0.0294 55 HG1 16.5494 0.0466 -0.4970 H 1 GLU1 0.0378 56 HG2 17.0592 1.4882 -1.3449 H 1 GLU1 0.0378 57 H 14.2113 1.6977 -4.7507 H 1 GLU1 0.2951 58 HE1 17.6656 1.1017 2.6239 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.9634 5.3193 -0.8632 N.pl3 0 UNK0 -0.3413 2 C 1.6131 4.8066 0.3855 C.ar 0 UNK0 0.1491 3 C 2.5653 4.1161 1.1721 C.ar 0 UNK0 0.1476 4 N 0.3438 5.0184 0.7567 N.ar 0 UNK0 -0.1978 5 C 2.0785 3.6371 2.4340 C.ar 0 UNK0 0.1851 6 N 3.8385 3.9209 0.7651 N.ar 0 UNK0 -0.2435 7 C 0.0134 4.5231 1.9557 C.ar 0 UNK0 0.2163 8 N 2.9063 2.9627 3.2608 N.ar 0 UNK0 -0.2325 9 N 0.8018 3.8510 2.8063 N.ar 0 UNK0 -0.1932 10 C 4.6341 3.2466 1.6099 C.ar 0 UNK0 0.0609 11 N -1.2983 4.7288 2.3665 N.pl3 0 UNK0 -0.3274 12 C 4.1689 2.7716 2.8483 C.ar 0 UNK0 0.0513 13 C 6.0647 2.9999 1.1632 C.3 0 UNK0 -0.0012 14 C 6.2799 1.6407 0.4588 C.3 0 UNK0 0.0004 15 C 5.4230 1.4724 -0.8210 C.3 0 UNK0 0.0160 16 C 7.7666 1.4171 0.1902 C.ar 0 UNK0 -0.0430 17 C 5.5007 0.1366 -1.4396 C.1 0 UNK0 -0.1050 18 C 8.4523 0.3687 0.8391 C.ar 0 UNK0 -0.0576 19 C 8.4697 2.2474 -0.7092 C.ar 0 UNK0 -0.0576 20 C 5.5794 -0.9712 -1.9471 C.1 0 UNK0 -0.1192 21 C 9.8221 0.1541 0.5937 C.ar 0 UNK0 -0.0494 22 C 9.8397 2.0339 -0.9548 C.ar 0 UNK0 -0.0494 23 C 10.5308 0.9903 -0.2967 C.ar 0 UNK0 0.0367 24 C 11.9868 0.7358 -0.5641 C.2 0 UNK0 0.2447 25 N 12.7283 1.8266 -0.8152 N.am 1 GLU1 -0.2983 26 O 12.4536 -0.4016 -0.4972 O.2 0 UNK0 -0.2702 27 CA 14.1609 1.8247 -1.0930 C.3 1 GLU1 0.1209 28 CB 14.9667 1.8300 0.2314 C.3 1 GLU1 -0.0140 29 C 14.4830 2.9441 -2.0894 C.2 1 GLU1 0.3253 30 CG 16.4845 1.5891 0.0836 C.3 1 GLU1 0.0470 31 O 13.9867 2.8250 -3.3534 O.3 1 GLU1 -0.4793 32 OXT 15.1415 3.9287 -1.7609 O.2 1 GLU1 -0.2489 33 CD 16.8180 0.2112 -0.4891 C.2 1 GLU1 0.3048 34 OE1 16.5468 -0.7959 0.3890 O.3 1 GLU1 -0.4806 35 OE2 17.2739 0.0323 -1.6158 O.2 1 GLU1 -0.2510 36 H 1.2956 5.8149 -1.4354 H 0 UNK0 0.1438 37 H 2.8992 5.2095 -1.2266 H 0 UNK0 0.1438 38 H -1.9575 5.2255 1.7858 H 0 UNK0 0.1452 39 H -1.6274 4.3870 3.2572 H 0 UNK0 0.1452 40 H 4.8142 2.2250 3.5202 H 0 UNK0 0.0848 41 H 6.3760 3.8169 0.5106 H 0 UNK0 0.0335 42 H 6.7061 3.0594 2.0437 H 0 UNK0 0.0335 43 H 5.9593 0.8716 1.1640 H 0 UNK0 0.0362 44 H 4.3682 1.6321 -0.6006 H 0 UNK0 0.0403 45 H 5.6994 2.2091 -1.5756 H 0 UNK0 0.0403 46 H 7.9304 -0.2809 1.5265 H 0 UNK0 0.0621 47 H 7.9594 3.0504 -1.2204 H 0 UNK0 0.0621 48 H 5.6526 -1.9391 -2.3898 H 0 UNK0 0.1228 49 H 10.3267 -0.6573 1.0984 H 0 UNK0 0.0625 50 H 10.3486 2.6767 -1.6585 H 0 UNK0 0.0625 51 H 12.2638 2.7226 -0.8247 H 1 GLU1 0.1498 52 HA 14.3822 0.8968 -1.6223 H 1 GLU1 0.0614 53 HB1 14.8082 2.7786 0.7461 H 1 GLU1 0.0294 54 HB2 14.5634 1.0704 0.9030 H 1 GLU1 0.0294 55 HG1 16.9401 2.3547 -0.5444 H 1 GLU1 0.0378 56 HG2 16.9626 1.6769 1.0598 H 1 GLU1 0.0378 57 H 14.2267 3.5570 -3.9001 H 1 GLU1 0.2951 58 HE1 16.7472 -1.6463 0.0296 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3273 0.7628 -1.2779 N.pl3 0 UNK0 -0.3413 2 C -0.1841 -0.4410 -0.5883 C.ar 0 UNK0 0.1491 3 C 1.0717 -0.8211 -0.0586 C.ar 0 UNK0 0.1476 4 N -1.2990 -1.1749 -0.4786 N.ar 0 UNK0 -0.1978 5 C 1.0858 -2.0819 0.6264 C.ar 0 UNK0 0.1851 6 N 2.1764 -0.0545 -0.1886 N.ar 0 UNK0 -0.2435 7 C -1.1549 -2.3295 0.1835 C.ar 0 UNK0 0.2163 8 N 2.2354 -2.5390 1.1678 N.ar 0 UNK0 -0.2325 9 N -0.0362 -2.8190 0.7363 N.ar 0 UNK0 -0.1932 10 C 3.3016 -0.5384 0.3602 C.ar 0 UNK0 0.0609 11 N -2.2965 -3.1115 0.3127 N.pl3 0 UNK0 -0.3274 12 C 3.3284 -1.7723 1.0328 C.ar 0 UNK0 0.0513 13 C 4.5596 0.2993 0.2092 C.3 0 UNK0 -0.0012 14 C 5.4285 -0.0823 -1.0112 C.3 0 UNK0 0.0004 15 C 4.6833 0.0617 -2.3619 C.3 0 UNK0 0.0160 16 C 6.7387 0.7021 -0.9895 C.ar 0 UNK0 -0.0430 17 C 5.4364 -0.4243 -3.5323 C.1 0 UNK0 -0.1050 18 C 7.9638 0.0269 -0.8059 C.ar 0 UNK0 -0.0576 19 C 6.7421 2.1049 -1.1477 C.ar 0 UNK0 -0.0576 20 C 6.0731 -0.8234 -4.4947 C.1 0 UNK0 -0.1192 21 C 9.1759 0.7432 -0.7870 C.ar 0 UNK0 -0.0494 22 C 7.9538 2.8219 -1.1293 C.ar 0 UNK0 -0.0494 23 C 9.1837 2.1449 -0.9594 C.ar 0 UNK0 0.0367 24 C 10.4833 2.8971 -0.9175 C.2 0 UNK0 0.2447 25 N 10.5470 3.9790 -1.7147 N.am 1 GLU1 -0.2983 26 O 11.4246 2.4872 -0.2389 O.2 0 UNK0 -0.2702 27 CA 11.6639 4.9142 -1.8769 C.3 1 GLU1 0.1209 28 CB 12.2235 5.4306 -0.5265 C.3 1 GLU1 -0.0140 29 C 12.6939 4.3646 -2.8742 C.2 1 GLU1 0.3253 30 CG 13.0752 6.7081 -0.6610 C.3 1 GLU1 0.0470 31 O 12.2792 4.1500 -4.1550 O.3 1 GLU1 -0.4793 32 OXT 13.8471 4.1093 -2.5337 O.2 1 GLU1 -0.2489 33 CD 13.5919 7.1961 0.6913 C.2 1 GLU1 0.3048 34 OE1 12.6028 7.7308 1.4628 O.3 1 GLU1 -0.4806 35 OE2 14.7667 7.1206 1.0426 O.2 1 GLU1 -0.2510 36 H -1.2168 1.0483 -1.6602 H 0 UNK0 0.1438 37 H 0.4583 1.3837 -1.4088 H 0 UNK0 0.1438 38 H -3.1806 -2.8163 -0.0746 H 0 UNK0 0.1452 39 H -2.2727 -3.9962 0.7978 H 0 UNK0 0.1452 40 H 4.2395 -2.1573 1.4670 H 0 UNK0 0.0848 41 H 4.2779 1.3521 0.1578 H 0 UNK0 0.0335 42 H 5.1465 0.1909 1.1224 H 0 UNK0 0.0335 43 H 5.6814 -1.1377 -0.8943 H 0 UNK0 0.0362 44 H 3.7564 -0.5106 -2.3520 H 0 UNK0 0.0403 45 H 4.4074 1.0999 -2.5470 H 0 UNK0 0.0403 46 H 7.9817 -1.0456 -0.6790 H 0 UNK0 0.0621 47 H 5.8131 2.6391 -1.2823 H 0 UNK0 0.0621 48 H 6.6329 -1.1709 -5.3339 H 0 UNK0 0.1228 49 H 10.1026 0.2061 -0.6437 H 0 UNK0 0.0625 50 H 7.9246 3.8960 -1.2415 H 0 UNK0 0.0625 51 H 9.7245 4.1827 -2.2632 H 1 GLU1 0.1498 52 HA 11.2199 5.7769 -2.3744 H 1 GLU1 0.0614 53 HB1 11.3871 5.6383 0.1429 H 1 GLU1 0.0294 54 HB2 12.8147 4.6545 -0.0385 H 1 GLU1 0.0294 55 HG1 13.9314 6.5341 -1.3130 H 1 GLU1 0.0378 56 HG2 12.4899 7.5051 -1.1209 H 1 GLU1 0.0378 57 H 12.9704 3.8027 -4.6972 H 1 GLU1 0.2951 58 HE1 12.9266 8.0314 2.2978 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.0149 1.4818 -0.1317 N.pl3 0 UNK0 -0.3413 2 C -0.0826 0.0899 -0.0775 C.ar 0 UNK0 0.1491 3 C 1.0983 -0.6846 0.0111 C.ar 0 UNK0 0.1476 4 N -1.3181 -0.4256 -0.1158 N.ar 0 UNK0 -0.1978 5 C 0.8917 -2.1039 0.0592 C.ar 0 UNK0 0.1851 6 N 2.3295 -0.1297 0.0472 N.ar 0 UNK0 -0.2435 7 C -1.3768 -1.7620 -0.0639 C.ar 0 UNK0 0.2163 8 N 1.9531 -2.9344 0.1441 N.ar 0 UNK0 -0.2325 9 N -0.3513 -2.6211 0.0206 N.ar 0 UNK0 -0.1932 10 C 3.3616 -0.9832 0.1283 C.ar 0 UNK0 0.0609 11 N -2.6472 -2.3243 -0.1019 N.pl3 0 UNK0 -0.3274 12 C 3.1725 -2.3755 0.1791 C.ar 0 UNK0 0.0513 13 C 4.7514 -0.3722 0.1628 C.3 0 UNK0 -0.0012 14 C 5.2315 0.1604 -1.2058 C.3 0 UNK0 0.0004 15 C 5.2666 -0.9378 -2.2977 C.3 0 UNK0 0.0160 16 C 6.5741 0.8728 -1.0574 C.ar 0 UNK0 -0.0430 17 C 5.5662 -0.4427 -3.6535 C.1 0 UNK0 -0.1050 18 C 7.7324 0.1585 -0.6821 C.ar 0 UNK0 -0.0576 19 C 6.6671 2.2609 -1.2919 C.ar 0 UNK0 -0.0576 20 C 5.8225 -0.0215 -4.7705 C.1 0 UNK0 -0.1192 21 C 8.9670 0.8222 -0.5496 C.ar 0 UNK0 -0.0494 22 C 7.9016 2.9255 -1.1602 C.ar 0 UNK0 -0.0494 23 C 9.0658 2.2089 -0.7981 C.ar 0 UNK0 0.0367 24 C 10.3858 2.9068 -0.6341 C.2 0 UNK0 0.2447 25 N 10.6014 3.9331 -1.4767 N.am 1 GLU1 -0.2983 26 O 11.2141 2.5006 0.1806 O.2 0 UNK0 -0.2702 27 CA 11.7717 4.8127 -1.5456 C.3 1 GLU1 0.1209 28 CB 12.1694 5.3991 -0.1623 C.3 1 GLU1 -0.0140 29 C 12.9001 4.1562 -2.3535 C.2 1 GLU1 0.3253 30 CG 13.1146 6.6204 -0.2135 C.3 1 GLU1 0.0470 31 O 12.6510 3.8626 -3.6613 O.3 1 GLU1 -0.4793 32 OXT 13.9858 3.8881 -1.8431 O.2 1 GLU1 -0.2489 33 CD 12.4723 7.8931 -0.7738 C.2 1 GLU1 0.3048 34 OE1 13.3853 8.8927 -0.9318 O.3 1 GLU1 -0.4806 35 OE2 11.2786 8.0155 -1.0417 O.2 1 GLU1 -0.2510 36 H -0.8483 2.0479 -0.1920 H 0 UNK0 0.1438 37 H 0.8739 1.9606 -0.1048 H 0 UNK0 0.1438 38 H -3.4736 -1.7484 -0.1652 H 0 UNK0 0.1452 39 H -2.7782 -3.3244 -0.0672 H 0 UNK0 0.1452 40 H 4.0085 -3.0565 0.2429 H 0 UNK0 0.0848 41 H 4.7446 0.4410 0.8903 H 0 UNK0 0.0335 42 H 5.4534 -1.1134 0.5467 H 0 UNK0 0.0335 43 H 4.5022 0.9080 -1.5235 H 0 UNK0 0.0362 44 H 5.9969 -1.7092 -2.0529 H 0 UNK0 0.0403 45 H 4.3003 -1.4361 -2.3712 H 0 UNK0 0.0403 46 H 7.6802 -0.9036 -0.4936 H 0 UNK0 0.0621 47 H 5.7902 2.8255 -1.5733 H 0 UNK0 0.0621 48 H 6.0491 0.3490 -5.7450 H 0 UNK0 0.1228 49 H 9.8408 0.2562 -0.2599 H 0 UNK0 0.0625 50 H 7.9402 3.9909 -1.3352 H 0 UNK0 0.0625 51 H 9.8640 4.1375 -2.1348 H 1 GLU1 0.1498 52 HA 11.4351 5.6450 -2.1628 H 1 GLU1 0.0614 53 HB1 11.2678 5.6786 0.3851 H 1 GLU1 0.0294 54 HB2 12.6467 4.6283 0.4434 H 1 GLU1 0.0294 55 HG1 13.4540 6.8459 0.7979 H 1 GLU1 0.0378 56 HG2 14.0110 6.3902 -0.7895 H 1 GLU1 0.0378 57 H 13.3925 3.4533 -4.0796 H 1 GLU1 0.2951 58 HE1 12.9941 9.6825 -1.2720 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1611 0.2417 1.5377 N.pl3 0 UNK0 -0.3413 2 C 0.2880 -1.0090 0.9339 C.ar 0 UNK0 0.1491 3 C 1.5014 -1.3876 0.3123 C.ar 0 UNK0 0.1476 4 N -0.8004 -1.7873 0.9933 N.ar 0 UNK0 -0.1978 5 C 1.5015 -2.6977 -0.2730 C.ar 0 UNK0 0.1851 6 N 2.5802 -0.5756 0.2714 N.ar 0 UNK0 -0.2435 7 C -0.6727 -2.9861 0.4112 C.ar 0 UNK0 0.2163 8 N 2.6098 -3.1558 -0.8935 N.ar 0 UNK0 -0.2325 9 N 0.4063 -3.4796 -0.2124 N.ar 0 UNK0 -0.1932 10 C 3.6644 -1.0612 -0.3532 C.ar 0 UNK0 0.0609 11 N -1.7874 -3.8149 0.4582 N.pl3 0 UNK0 -0.3274 12 C 3.6765 -2.3424 -0.9312 C.ar 0 UNK0 0.0513 13 C 4.8824 -0.1567 -0.4267 C.3 0 UNK0 -0.0012 14 C 4.9668 0.6832 -1.7219 C.3 0 UNK0 0.0004 15 C 3.7527 1.6250 -1.9205 C.3 0 UNK0 0.0160 16 C 6.2946 1.4358 -1.7750 C.ar 0 UNK0 -0.0430 17 C 3.7342 2.3375 -3.2109 C.1 0 UNK0 -0.1050 18 C 7.2422 1.1279 -2.7738 C.ar 0 UNK0 -0.0576 19 C 6.5884 2.4470 -0.8348 C.ar 0 UNK0 -0.0576 20 C 3.7342 2.9278 -4.2798 C.1 0 UNK0 -0.1192 21 C 8.4671 1.8201 -2.8312 C.ar 0 UNK0 -0.0494 22 C 7.8133 3.1394 -0.8911 C.ar 0 UNK0 -0.0494 23 C 8.7686 2.8242 -1.8850 C.ar 0 UNK0 0.0367 24 C 10.0706 3.5681 -1.9721 C.2 0 UNK0 0.2447 25 N 10.5925 3.9604 -0.7989 N.am 1 GLU1 -0.2983 26 O 10.6279 3.7447 -3.0557 O.2 0 UNK0 -0.2702 27 CA 11.8477 4.6868 -0.6370 C.3 1 GLU1 0.1209 28 CB 13.0420 3.6987 -0.6069 C.3 1 GLU1 -0.0140 29 C 11.7268 5.6437 0.5544 C.2 1 GLU1 0.3253 30 CG 14.4406 4.3486 -0.6794 C.3 1 GLU1 0.0470 31 O 10.8531 6.6839 0.4411 O.3 1 GLU1 -0.4793 32 OXT 12.3708 5.4710 1.5870 O.2 1 GLU1 -0.2489 33 CD 14.6818 5.1034 -1.9871 C.2 1 GLU1 0.3048 34 OE1 14.8019 4.2656 -3.0560 O.3 1 GLU1 -0.4806 35 OE2 14.7538 6.3272 -2.0656 O.2 1 GLU1 -0.2510 36 H -0.6975 0.5256 1.9860 H 0 UNK0 0.1438 37 H 0.9300 0.8964 1.5442 H 0 UNK0 0.1438 38 H -2.6410 -3.5202 0.9087 H 0 UNK0 0.1452 39 H -1.7735 -4.7347 0.0429 H 0 UNK0 0.1452 40 H 4.5514 -2.7237 -1.4370 H 0 UNK0 0.0848 41 H 4.8902 0.4958 0.4476 H 0 UNK0 0.0335 42 H 5.7712 -0.7833 -0.3404 H 0 UNK0 0.0335 43 H 4.9633 -0.0256 -2.5521 H 0 UNK0 0.0362 44 H 2.8204 1.0628 -1.8832 H 0 UNK0 0.0403 45 H 3.7011 2.3686 -1.1250 H 0 UNK0 0.0403 46 H 7.0336 0.3613 -3.5056 H 0 UNK0 0.0621 47 H 5.8719 2.7010 -0.0676 H 0 UNK0 0.0621 48 H 3.7386 3.4443 -5.2133 H 0 UNK0 0.1228 49 H 9.1768 1.5710 -3.6072 H 0 UNK0 0.0625 50 H 8.0049 3.9177 -0.1667 H 0 UNK0 0.0625 51 H 10.0767 3.7492 0.0427 H 1 GLU1 0.1498 52 HA 11.9597 5.3294 -1.5113 H 1 GLU1 0.0614 53 HB1 12.9825 3.0885 0.2953 H 1 GLU1 0.0294 54 HB2 12.9489 2.9937 -1.4344 H 1 GLU1 0.0294 55 HG1 14.5967 5.0290 0.1577 H 1 GLU1 0.0378 56 HG2 15.2048 3.5763 -0.5861 H 1 GLU1 0.0378 57 H 10.8363 7.2204 1.2184 H 1 GLU1 0.2951 58 HE1 14.9436 4.7353 -3.8633 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE PRALATREXATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.9268 0.1078 2.3022 N.pl3 0 UNK0 -0.3413 2 C 0.5708 -0.8823 1.3867 C.ar 0 UNK0 0.1491 3 C 1.4846 -1.3040 0.3920 C.ar 0 UNK0 0.1476 4 N -0.6655 -1.3771 1.5295 N.ar 0 UNK0 -0.1978 5 C 0.9961 -2.3277 -0.4869 C.ar 0 UNK0 0.1851 6 N 2.7251 -0.7815 0.2773 N.ar 0 UNK0 -0.2435 7 C -1.0015 -2.3268 0.6479 C.ar 0 UNK0 0.2163 8 N 1.7889 -2.8015 -1.4721 N.ar 0 UNK0 -0.2325 9 N -0.2475 -2.8246 -0.3423 N.ar 0 UNK0 -0.1932 10 C 3.4851 -1.2721 -0.7136 C.ar 0 UNK0 0.0609 11 N -2.2796 -2.8582 0.7729 N.pl3 0 UNK0 -0.3274 12 C 3.0194 -2.2772 -1.5795 C.ar 0 UNK0 0.0513 13 C 4.8796 -0.6882 -0.8575 C.3 0 UNK0 -0.0012 14 C 4.9007 0.7291 -1.4723 C.3 0 UNK0 0.0004 15 C 4.2605 0.7807 -2.8820 C.3 0 UNK0 0.0160 16 C 6.3199 1.2926 -1.4596 C.ar 0 UNK0 -0.0430 17 C 4.1166 2.1379 -3.4389 C.1 0 UNK0 -0.1050 18 C 7.3381 0.7014 -2.2384 C.ar 0 UNK0 -0.0576 19 C 6.6277 2.4139 -0.6606 C.ar 0 UNK0 -0.0576 20 C 4.0093 3.2664 -3.8926 C.1 0 UNK0 -0.1192 21 C 8.6437 1.2282 -2.2227 C.ar 0 UNK0 -0.0494 22 C 7.9331 2.9419 -0.6447 C.ar 0 UNK0 -0.0494 23 C 8.9510 2.3593 -1.4350 C.ar 0 UNK0 0.0367 24 C 10.3530 2.8981 -1.4138 C.2 0 UNK0 0.2447 25 N 10.4604 4.2266 -1.2517 N.am 1 GLU1 -0.2983 26 O 11.3194 2.1552 -1.5879 O.2 0 UNK0 -0.2702 27 CA 11.7130 4.9753 -1.2445 C.3 1 GLU1 0.1209 28 CB 12.3483 4.9478 0.1694 C.3 1 GLU1 -0.0140 29 C 11.4770 6.3606 -1.8566 C.2 1 GLU1 0.3253 30 CG 13.7869 5.5010 0.2595 C.3 1 GLU1 0.0470 31 O 11.1740 6.4198 -3.1843 O.3 1 GLU1 -0.4793 32 OXT 11.5311 7.3828 -1.1760 O.2 1 GLU1 -0.2489 33 CD 14.7915 4.6904 -0.5601 C.2 1 GLU1 0.3048 34 OE1 15.0236 3.4578 -0.0257 O.3 1 GLU1 -0.4806 35 OE2 15.3248 5.1023 -1.5873 O.2 1 GLU1 -0.2510 36 H 0.2871 0.4169 3.0192 H 0 UNK0 0.1438 37 H 1.8404 0.5372 2.2747 H 0 UNK0 0.1438 38 H -2.9119 -2.5392 1.4920 H 0 UNK0 0.1452 39 H -2.6105 -3.5782 0.1477 H 0 UNK0 0.1452 40 H 3.6365 -2.6663 -2.3760 H 0 UNK0 0.0848 41 H 5.3394 -0.6652 0.1317 H 0 UNK0 0.0335 42 H 5.4870 -1.3683 -1.4559 H 0 UNK0 0.0335 43 H 4.2957 1.3618 -0.8200 H 0 UNK0 0.0362 44 H 4.8328 0.1848 -3.5931 H 0 UNK0 0.0403 45 H 3.2552 0.3606 -2.8618 H 0 UNK0 0.0403 46 H 7.1230 -0.1604 -2.8527 H 0 UNK0 0.0621 47 H 5.8633 2.8757 -0.0529 H 0 UNK0 0.0621 48 H 3.9191 4.2533 -4.2877 H 0 UNK0 0.1228 49 H 9.4081 0.7590 -2.8254 H 0 UNK0 0.0625 50 H 8.1417 3.7944 -0.0148 H 0 UNK0 0.0625 51 H 9.6101 4.7607 -1.1485 H 1 GLU1 0.1498 52 HA 12.3919 4.4695 -1.9324 H 1 GLU1 0.0614 53 HB1 11.7128 5.5024 0.8611 H 1 GLU1 0.0294 54 HB2 12.3515 3.9231 0.5443 H 1 GLU1 0.0294 55 HG1 13.8237 6.5419 -0.0619 H 1 GLU1 0.0378 56 HG2 14.1132 5.4956 1.3000 H 1 GLU1 0.0378 57 H 11.0386 7.3070 -3.4791 H 1 GLU1 0.2951 58 HE1 15.6392 2.9569 -0.5382 H 1 GLU1 0.2951 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 3 ar 5 2 4 ar 6 3 5 ar 7 3 6 ar 8 4 7 ar 9 5 8 ar 10 5 9 ar 11 6 10 ar 12 7 9 ar 13 7 11 1 14 8 12 ar 15 10 12 ar 16 10 13 1 17 11 38 1 18 11 39 1 19 12 40 1 20 13 14 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 16 1 25 14 43 1 26 15 17 1 27 15 44 1 28 15 45 1 29 16 18 ar 30 16 19 ar 31 17 20 3 32 18 21 ar 33 18 46 1 34 19 22 ar 35 19 47 1 36 20 48 1 37 21 23 ar 38 21 49 1 39 22 23 ar 40 22 50 1 41 23 24 1 42 24 25 am 43 24 26 2 44 25 27 1 45 25 51 1 46 27 28 1 47 27 29 1 48 27 52 1 49 28 30 1 50 28 53 1 51 28 54 1 52 29 31 1 53 29 32 2 54 30 33 1 55 30 55 1 56 30 56 1 57 31 57 1 58 33 34 1 59 33 35 2 60 34 58 1 @MOLECULE LEVOMEFOLATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1294 1.9558 -0.9774 C.ar 0 UNK0 0.1354 2 C 0.2808 1.0012 -0.0192 C.ar 0 UNK0 0.1257 3 C 1.2055 2.1247 -1.9909 C.ar 0 UNK0 0.2975 4 N 1.4329 0.2364 0.0185 N.ar 0 UNK0 -0.3147 5 N 2.3566 1.3362 -1.8617 N.ar 0 UNK0 -0.1759 6 C 2.4342 0.4590 -0.9113 C.ar 0 UNK0 0.1951 7 C -2.2672 2.2482 -0.3886 C.3 0 UNK0 0.0543 8 C -1.9278 1.6204 0.9797 C.3 0 UNK0 0.0304 9 N -1.0411 2.7339 -1.0385 N.pl3 0 UNK0 -0.3201 10 N -0.7239 0.8085 0.9156 N.pl3 0 UNK0 -0.3270 11 C -3.0271 1.2420 -1.2843 C.3 0 UNK0 0.0291 12 N -3.7255 1.8709 -2.4004 N.pl3 0 UNK0 -0.3420 13 C -1.3110 3.0582 -7.4806 C.2 0 UNK0 0.2447 14 O -1.5132 4.1540 -8.0044 O.2 0 UNK0 -0.2702 15 N -0.5841 2.0856 -8.0554 N.am 1 GLU1 -0.2983 16 CA 0.0652 2.1615 -9.3638 C.3 1 GLU1 0.1209 17 CB 1.1019 1.0195 -9.4849 C.3 1 GLU1 -0.0140 18 CG 0.5456 -0.4208 -9.4191 C.3 1 GLU1 0.0470 19 C -3.1049 2.1095 -3.6368 C.ar 0 UNK0 0.0272 20 C -1.9343 2.7059 -6.1598 C.ar 0 UNK0 0.0368 21 C -3.1561 3.2999 -5.7763 C.ar 0 UNK0 -0.0479 22 C -1.2980 1.8145 -5.2662 C.ar 0 UNK0 -0.0479 23 C -3.7361 2.9998 -4.5288 C.ar 0 UNK0 -0.0401 24 C -1.8820 1.5116 -4.0215 C.ar 0 UNK0 -0.0401 25 CD 1.6641 -1.4600 -9.3745 C.2 1 GLU1 0.3048 26 OE1 2.2614 -1.5255 -8.1505 O.3 1 GLU1 -0.4806 27 OE2 1.9878 -2.1584 -10.3319 O.2 1 GLU1 -0.2510 28 C -0.9575 2.1169 -10.5116 C.2 1 GLU1 0.3253 29 O -0.8524 2.8810 -11.4677 O.2 1 GLU1 -0.2489 30 OXT -1.9786 1.2142 -10.4443 O.3 1 GLU1 -0.4793 31 N 3.5481 -0.3374 -0.7543 N.pl3 0 UNK0 -0.3289 32 C -1.1102 4.0910 -1.5855 C.3 0 UNK0 0.0013 33 O 1.1159 2.9068 -2.9365 O.2 0 UNK0 -0.2636 34 H 1.5128 -0.4566 0.7472 H 0 UNK0 0.1698 35 H -2.9502 3.0723 -0.1795 H 0 UNK0 0.0530 36 H -1.7444 2.4135 1.7053 H 0 UNK0 0.0480 37 H -2.7595 1.0297 1.3642 H 0 UNK0 0.0480 38 H -0.6111 0.1061 1.6320 H 0 UNK0 0.1475 39 H -3.8041 0.7658 -0.6861 H 0 UNK0 0.0480 40 H -2.3812 0.4264 -1.6056 H 0 UNK0 0.0480 41 H -4.5797 2.3678 -2.1930 H 0 UNK0 0.1461 42 H -0.4985 1.2116 -7.5582 H 1 GLU1 0.1498 43 HA 0.5935 3.1146 -9.4237 H 1 GLU1 0.0614 44 HB1 1.8455 1.1558 -8.6977 H 1 GLU1 0.0294 45 HB2 1.6498 1.1417 -10.4208 H 1 GLU1 0.0294 46 HG1 -0.0815 -0.5547 -8.5372 H 1 GLU1 0.0378 47 HG2 -0.0816 -0.6333 -10.2849 H 1 GLU1 0.0378 48 H -3.6576 3.9922 -6.4373 H 0 UNK0 0.0626 49 H -0.3504 1.3603 -5.5168 H 0 UNK0 0.0626 50 H -4.6703 3.4687 -4.2559 H 0 UNK0 0.0636 51 H -1.3581 0.8284 -3.3723 H 0 UNK0 0.0636 52 HE1 2.9528 -2.1689 -8.1256 H 1 GLU1 0.2951 53 HXT -2.5519 1.2721 -11.1927 H 1 GLU1 0.2951 54 H 3.6540 -1.0322 -0.0302 H 0 UNK0 0.1451 55 H 4.3509 -0.2772 -1.3638 H 0 UNK0 0.1451 56 H -1.9320 4.6764 -1.1738 H 0 UNK0 0.0428 57 H -0.1946 4.6405 -1.3645 H 0 UNK0 0.0428 58 H -1.2380 4.0645 -2.6673 H 0 UNK0 0.0428 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 33 2 8 4 6 ar 9 4 34 1 10 5 6 ar 11 6 31 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 32 1 20 10 38 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 19 1 25 12 41 1 26 13 20 1 27 13 14 2 28 13 15 am 29 15 16 1 30 15 42 1 31 16 17 1 32 16 28 1 33 16 43 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 25 1 38 18 46 1 39 18 47 1 40 19 23 ar 41 19 24 ar 42 20 21 ar 43 20 22 ar 44 21 23 ar 45 21 48 1 46 22 24 ar 47 22 49 1 48 23 50 1 49 24 51 1 50 25 26 1 51 25 27 2 52 26 52 1 53 28 29 2 54 28 30 1 55 30 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @MOLECULE LEVOMEFOLATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0084 2.2611 0.4175 C.ar 0 UNK0 0.1354 2 C -0.4534 1.3212 1.2880 C.ar 0 UNK0 0.1257 3 C 0.4473 3.5758 0.9632 C.ar 0 UNK0 0.2975 4 N -0.4755 1.5845 2.6459 N.ar 0 UNK0 -0.3147 5 N 0.4344 3.7473 2.3538 N.ar 0 UNK0 -0.1759 6 C -0.0054 2.7977 3.1170 C.ar 0 UNK0 0.1951 7 C -0.7968 0.9298 -1.5279 C.3 0 UNK0 0.0543 8 C -0.8225 -0.2921 -0.5884 C.3 0 UNK0 0.0304 9 N 0.0300 2.0104 -0.9691 N.pl3 0 UNK0 -0.3201 10 N -0.8954 0.0998 0.8076 N.pl3 0 UNK0 -0.3270 11 C -2.2273 1.4250 -1.8452 C.3 0 UNK0 0.0291 12 N -2.2705 2.5024 -2.8276 N.pl3 0 UNK0 -0.3420 13 C -0.9698 1.7854 -8.3791 C.2 0 UNK0 0.2447 14 O -1.2339 2.6810 -9.1806 O.2 0 UNK0 -0.2702 15 N -0.3225 0.6505 -8.7015 N.am 1 GLU1 -0.2983 16 CA 0.1271 0.2010 -10.0228 C.3 1 GLU1 0.1209 17 CB -0.9477 0.3471 -11.1273 C.3 1 GLU1 -0.0140 18 CG -0.6207 -0.4443 -12.4083 C.3 1 GLU1 0.0470 19 C -1.9614 2.2765 -4.1774 C.ar 0 UNK0 0.0272 20 C -1.2991 1.9425 -6.9217 C.ar 0 UNK0 0.0368 21 C -1.3110 3.2275 -6.3372 C.ar 0 UNK0 -0.0479 22 C -1.6412 0.8256 -6.1254 C.ar 0 UNK0 -0.0479 23 C -1.6362 3.3906 -4.9769 C.ar 0 UNK0 -0.0401 24 C -1.9666 0.9901 -4.7649 C.ar 0 UNK0 -0.0401 25 CD -1.7166 -0.3039 -13.4632 C.2 1 GLU1 0.3048 26 OE1 -2.8467 -0.9915 -13.1324 O.3 1 GLU1 -0.4806 27 OE2 -1.5926 0.3510 -14.4951 O.2 1 GLU1 -0.2510 28 C 1.5046 0.7762 -10.3712 C.2 1 GLU1 0.3253 29 O 2.5058 0.0644 -10.3439 O.2 1 GLU1 -0.2489 30 OXT 1.5878 2.0974 -10.6974 O.3 1 GLU1 -0.4793 31 N -0.0386 2.9313 4.4884 N.pl3 0 UNK0 -0.3289 32 C 0.8551 2.7266 -1.9457 C.3 0 UNK0 0.0013 33 O 0.8026 4.5137 0.2508 O.2 0 UNK0 -0.2636 34 H -0.8195 0.8611 3.2588 H 0 UNK0 0.1698 35 H -0.3608 0.5682 -2.4592 H 0 UNK0 0.0530 36 H -1.6445 -0.9646 -0.8348 H 0 UNK0 0.0480 37 H 0.0983 -0.8626 -0.7138 H 0 UNK0 0.0480 38 H -1.2325 -0.5971 1.4558 H 0 UNK0 0.1475 39 H -2.8569 0.6003 -2.1784 H 0 UNK0 0.0480 40 H -2.6910 1.7954 -0.9303 H 0 UNK0 0.0480 41 H -2.1705 3.4432 -2.4734 H 0 UNK0 0.1461 42 H -0.1251 0.0182 -7.9399 H 1 GLU1 0.1498 43 HA 0.2833 -0.8708 -9.8946 H 1 GLU1 0.0614 44 HB1 -1.9056 0.0033 -10.7335 H 1 GLU1 0.0294 45 HB2 -1.0847 1.3976 -11.3867 H 1 GLU1 0.0294 46 HG1 0.3195 -0.1008 -12.8410 H 1 GLU1 0.0378 47 HG2 -0.4904 -1.5020 -12.1762 H 1 GLU1 0.0378 48 H -1.0657 4.0984 -6.9281 H 0 UNK0 0.0626 49 H -1.6650 -0.1681 -6.5487 H 0 UNK0 0.0626 50 H -1.6320 4.3824 -4.5484 H 0 UNK0 0.0636 51 H -2.2222 0.1134 -4.1900 H 0 UNK0 0.0636 52 HE1 -3.5218 -0.9024 -13.7873 H 1 GLU1 0.2951 53 HXT 2.4736 2.3625 -10.8898 H 1 GLU1 0.2951 54 H -0.3719 2.2201 5.1220 H 0 UNK0 0.1451 55 H 0.2746 3.7663 4.9619 H 0 UNK0 0.1451 56 H 0.9902 2.1773 -2.8773 H 0 UNK0 0.0428 57 H 0.3994 3.6841 -2.1989 H 0 UNK0 0.0428 58 H 1.8526 2.9118 -1.5462 H 0 UNK0 0.0428 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 33 2 8 4 6 ar 9 4 34 1 10 5 6 ar 11 6 31 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 32 1 20 10 38 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 19 1 25 12 41 1 26 13 20 1 27 13 14 2 28 13 15 am 29 15 16 1 30 15 42 1 31 16 17 1 32 16 28 1 33 16 43 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 25 1 38 18 46 1 39 18 47 1 40 19 23 ar 41 19 24 ar 42 20 21 ar 43 20 22 ar 44 21 23 ar 45 21 48 1 46 22 24 ar 47 22 49 1 48 23 50 1 49 24 51 1 50 25 26 1 51 25 27 2 52 26 52 1 53 28 29 2 54 28 30 1 55 30 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @MOLECULE LEVOMEFOLATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3194 1.8768 -0.7319 C.ar 0 UNK0 0.1354 2 C 0.1307 1.0645 0.3436 C.ar 0 UNK0 0.1257 3 C 1.3554 1.5048 -1.7330 C.ar 0 UNK0 0.2975 4 N 0.9170 -0.0622 0.5049 N.ar 0 UNK0 -0.3147 5 N 2.1325 0.3668 -1.4794 N.ar 0 UNK0 -0.1759 6 C 1.9033 -0.3486 -0.4236 C.ar 0 UNK0 0.1951 7 C -1.7830 3.1076 -0.2425 C.3 0 UNK0 0.0543 8 C -1.6635 2.5816 1.2033 C.3 0 UNK0 0.0304 9 N -0.4805 3.0187 -0.9192 N.pl3 0 UNK0 -0.3201 10 N -0.8488 1.3797 1.2721 N.pl3 0 UNK0 -0.3270 11 C -2.8840 2.3443 -1.0163 C.3 0 UNK0 0.0291 12 N -3.3152 3.0208 -2.2355 N.pl3 0 UNK0 -0.3420 13 C -0.5618 2.5766 -7.2612 C.2 0 UNK0 0.2447 14 O -0.2868 3.5994 -7.8888 O.2 0 UNK0 -0.2702 15 N -0.2813 1.3404 -7.7037 N.am 1 GLU1 -0.2983 16 CA 0.4154 1.0263 -8.9470 C.3 1 GLU1 0.1209 17 CB -0.5850 0.9632 -10.1243 C.3 1 GLU1 -0.0140 18 CG 0.0872 0.9144 -11.5106 C.3 1 GLU1 0.0470 19 C -2.6440 2.8501 -3.4565 C.ar 0 UNK0 0.0272 20 C -1.3003 2.6462 -5.9549 C.ar 0 UNK0 0.0368 21 C -2.1783 3.7212 -5.6972 C.ar 0 UNK0 -0.0479 22 C -1.0984 1.6731 -4.9500 C.ar 0 UNK0 -0.0479 23 C -2.8466 3.8175 -4.4614 C.ar 0 UNK0 -0.0401 24 C -1.7708 1.7683 -3.7170 C.ar 0 UNK0 -0.0401 25 CD -0.9358 0.9487 -12.6445 C.2 1 GLU1 0.3048 26 OE1 -1.6570 -0.2055 -12.7279 O.3 1 GLU1 -0.4806 27 OE2 -1.0884 1.9057 -13.3995 O.2 1 GLU1 -0.2510 28 C 1.2930 -0.2115 -8.7289 C.2 1 GLU1 0.3253 29 O 1.0672 -1.2706 -9.3110 O.2 1 GLU1 -0.2489 30 OXT 2.3210 -0.1023 -7.8388 O.3 1 GLU1 -0.4793 31 N 2.6438 -1.4765 -0.1423 N.pl3 0 UNK0 -0.3289 32 C -0.0497 4.2269 -1.6263 C.3 0 UNK0 0.0013 33 O 1.5405 2.1398 -2.7707 O.2 0 UNK0 -0.2636 34 H 0.7529 -0.6369 1.3175 H 0 UNK0 0.1698 35 H -2.1092 4.1449 -0.1601 H 0 UNK0 0.0530 36 H -1.1796 3.3366 1.8237 H 0 UNK0 0.0480 37 H -2.6443 2.3964 1.6420 H 0 UNK0 0.0480 38 H -0.9861 0.7832 2.0751 H 0 UNK0 0.1475 39 H -2.5991 1.3089 -1.1957 H 0 UNK0 0.0480 40 H -3.7713 2.2859 -0.3856 H 0 UNK0 0.0480 41 H -3.8905 3.8434 -2.1260 H 0 UNK0 0.1461 42 H -0.5732 0.5584 -7.1354 H 1 GLU1 0.1498 43 HA 1.1095 1.8430 -9.1521 H 1 GLU1 0.0614 44 HB1 -1.2462 0.1043 -9.9971 H 1 GLU1 0.0294 45 HB2 -1.2305 1.8426 -10.0887 H 1 GLU1 0.0294 46 HG1 0.7628 1.7628 -11.6260 H 1 GLU1 0.0378 47 HG2 0.6937 0.0155 -11.6211 H 1 GLU1 0.0378 48 H -2.3427 4.4833 -6.4454 H 0 UNK0 0.0626 49 H -0.4160 0.8498 -5.1037 H 0 UNK0 0.0626 50 H -3.5093 4.6521 -4.2844 H 0 UNK0 0.0636 51 H -1.5813 1.0047 -2.9797 H 0 UNK0 0.0636 52 HE1 -2.2868 -0.1819 -13.4316 H 1 GLU1 0.2951 53 HXT 2.3769 0.7559 -7.4476 H 1 GLU1 0.2951 54 H 2.5024 -2.0636 0.6662 H 0 UNK0 0.1451 55 H 3.3937 -1.7981 -0.7372 H 0 UNK0 0.1451 56 H -0.5867 5.1213 -1.3113 H 0 UNK0 0.0428 57 H 1.0086 4.4189 -1.4471 H 0 UNK0 0.0428 58 H -0.1979 4.1183 -2.7004 H 0 UNK0 0.0428 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 33 2 8 4 6 ar 9 4 34 1 10 5 6 ar 11 6 31 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 32 1 20 10 38 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 19 1 25 12 41 1 26 13 20 1 27 13 14 2 28 13 15 am 29 15 16 1 30 15 42 1 31 16 17 1 32 16 28 1 33 16 43 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 25 1 38 18 46 1 39 18 47 1 40 19 23 ar 41 19 24 ar 42 20 21 ar 43 20 22 ar 44 21 23 ar 45 21 48 1 46 22 24 ar 47 22 49 1 48 23 50 1 49 24 51 1 50 25 26 1 51 25 27 2 52 26 52 1 53 28 29 2 54 28 30 1 55 30 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @MOLECULE LEVOMEFOLATE 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1187 1.2989 0.4165 C.ar 0 UNK0 0.1354 2 C -0.7844 1.9677 1.1857 C.ar 0 UNK0 0.1257 3 C 1.3126 0.7061 1.0814 C.ar 0 UNK0 0.2975 4 N -0.6001 2.0558 2.5539 N.ar 0 UNK0 -0.3147 5 N 1.4032 0.8022 2.4764 N.ar 0 UNK0 -0.1759 6 C 0.4933 1.4425 3.1395 C.ar 0 UNK0 0.1951 7 C -0.9526 2.1443 -1.6675 C.3 0 UNK0 0.0543 8 C -2.2070 2.4325 -0.8193 C.3 0 UNK0 0.0304 9 N -0.0515 1.2072 -0.9794 N.pl3 0 UNK0 -0.3201 10 N -1.8899 2.5541 0.5923 N.pl3 0 UNK0 -0.3270 11 C -0.2183 3.4516 -2.0471 C.3 0 UNK0 0.0291 12 N 0.9048 3.2505 -2.9560 N.pl3 0 UNK0 -0.3420 13 C 0.2958 1.6515 -8.4420 C.2 0 UNK0 0.2447 14 O 1.2632 1.6991 -9.2020 O.2 0 UNK0 -0.2702 15 N -0.9096 1.1862 -8.8066 N.am 1 GLU1 -0.2983 16 CA -1.2562 0.6943 -10.1355 C.3 1 GLU1 0.1209 17 CB -1.6550 1.8697 -11.0600 C.3 1 GLU1 -0.0140 18 CG -1.9246 1.4891 -12.5315 C.3 1 GLU1 0.0470 19 C 0.7070 2.8766 -4.2938 C.ar 0 UNK0 0.0272 20 C 0.4232 2.0639 -7.0030 C.ar 0 UNK0 0.0368 21 C 1.6592 1.9207 -6.3363 C.ar 0 UNK0 -0.0479 22 C -0.6668 2.6362 -6.3079 C.ar 0 UNK0 -0.0479 23 C 1.7971 2.3209 -4.9934 C.ar 0 UNK0 -0.0401 24 C -0.5276 3.0363 -4.9647 C.ar 0 UNK0 -0.0401 25 CD -0.6946 0.9193 -13.2391 C.2 1 GLU1 0.3048 26 OE1 0.2806 1.8547 -13.4204 O.3 1 GLU1 -0.4806 27 OE2 -0.5961 -0.2503 -13.6016 O.2 1 GLU1 -0.2510 28 C -2.3049 -0.4129 -10.0128 C.2 1 GLU1 0.3253 29 O -2.0531 -1.5604 -10.3720 O.2 1 GLU1 -0.2489 30 OXT -3.5196 -0.0878 -9.4853 O.3 1 GLU1 -0.4793 31 N 0.5508 1.5628 4.5114 N.pl3 0 UNK0 -0.3289 32 C 0.5808 0.2082 -1.8452 C.3 0 UNK0 0.0013 33 O 2.2214 0.1546 0.4623 O.2 0 UNK0 -0.2636 34 H -1.2937 2.5549 3.0898 H 0 UNK0 0.1698 35 H -1.3246 1.6973 -2.5894 H 0 UNK0 0.0530 36 H -2.7247 3.3264 -1.1678 H 0 UNK0 0.0480 37 H -2.9086 1.6038 -0.9202 H 0 UNK0 0.0480 38 H -2.5606 3.0447 1.1657 H 0 UNK0 0.1475 39 H -0.9120 4.1738 -2.4768 H 0 UNK0 0.0480 40 H 0.1701 3.9216 -1.1431 H 0 UNK0 0.0480 41 H 1.7964 3.0331 -2.5339 H 0 UNK0 0.1461 42 H -1.6381 1.1557 -8.1084 H 1 GLU1 0.1498 43 HA -0.3637 0.2213 -10.5488 H 1 GLU1 0.0614 44 HB1 -0.8737 2.6309 -11.0344 H 1 GLU1 0.0294 45 HB2 -2.5442 2.3568 -10.6575 H 1 GLU1 0.0294 46 HG1 -2.7408 0.7691 -12.5987 H 1 GLU1 0.0378 47 HG2 -2.2546 2.3716 -13.0805 H 1 GLU1 0.0378 48 H 2.5109 1.4979 -6.8499 H 0 UNK0 0.0626 49 H -1.6191 2.7811 -6.7971 H 0 UNK0 0.0626 50 H 2.7502 2.1956 -4.5003 H 0 UNK0 0.0636 51 H -1.3825 3.4688 -4.4682 H 0 UNK0 0.0636 52 HE1 1.0408 1.4978 -13.8532 H 1 GLU1 0.2951 53 HXT -4.1005 -0.8320 -9.4491 H 1 GLU1 0.2951 54 H -0.1337 2.0510 5.0694 H 0 UNK0 0.1451 55 H 1.2963 1.1625 5.0623 H 0 UNK0 0.1451 56 H 0.0730 0.0876 -2.8021 H 0 UNK0 0.0428 57 H 1.6119 0.4897 -2.0604 H 0 UNK0 0.0428 58 H 0.5811 -0.7719 -1.3673 H 0 UNK0 0.0428 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 33 2 8 4 6 ar 9 4 34 1 10 5 6 ar 11 6 31 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 32 1 20 10 38 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 19 1 25 12 41 1 26 13 20 1 27 13 14 2 28 13 15 am 29 15 16 1 30 15 42 1 31 16 17 1 32 16 28 1 33 16 43 1 34 17 18 1 35 17 44 1 36 17 45 1 37 18 25 1 38 18 46 1 39 18 47 1 40 19 23 ar 41 19 24 ar 42 20 21 ar 43 20 22 ar 44 21 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3.7071 O.2 1 LIG1 -0.3934 17 C -0.9108 -0.8361 5.0894 C.3 1 LIG1 0.1151 18 C -2.0404 -0.1505 5.8612 C.3 1 LIG1 -0.0281 19 C -5.9531 -4.6355 -0.6172 C.2 1 LIG1 0.0305 20 C -4.6256 -4.6137 -1.3765 C.3 1 LIG1 0.0289 21 CA -6.3653 -3.6330 0.2098 C.2 1 LIG1 0.1326 22 CA -4.0232 -1.1296 0.8653 C.3 1 LIG1 0.1286 23 C -5.1626 -1.8430 1.5956 C.2 1 LIG1 0.2440 24 C -4.3187 -2.1075 -0.2828 C.3 1 LIG1 0.1043 25 N -5.4911 -2.5673 0.4655 N.am 1 LIG1 -0.2483 26 S -3.3232 -3.6069 -0.6145 S.3 1 LIG1 -0.1303 27 O -5.6166 -1.8422 2.7198 O.2 1 LIG1 -0.2731 28 H -4.5759 -1.5975 -1.2124 H 1 LIG1 0.0644 29 C -7.6898 -3.6152 0.8413 C.2 1 LIG1 0.3522 30 O -8.3072 -4.5875 1.2699 O.2 1 LIG1 -0.2437 31 OXT -8.1982 -2.3519 0.9412 O.3 1 LIG1 -0.4762 32 S -6.9181 -6.0719 -1.0321 S.3 1 LIG1 -0.0642 33 C -6.6238 -7.1113 0.3560 C.ar 1 LIG1 0.1396 34 N -7.5799 -7.7434 1.0370 N.ar 1 LIG1 -0.2324 35 S -5.0128 -7.4170 0.9805 S.2 1 LIG1 -0.0685 36 C -7.0952 -8.5005 2.1128 C.ar 1 LIG1 0.0798 37 C -5.7235 -8.4274 2.2094 C.ar 1 LIG1 0.0042 38 C -8.0312 -9.2464 2.9679 C.ar 1 LIG1 0.0121 39 C -10.2985 -9.7920 3.6986 C.ar 1 LIG1 0.1716 40 N -9.8027 -10.6667 4.6068 N.ar 1 LIG1 -0.2064 41 C -9.4304 -9.0641 2.8599 C.ar 1 LIG1 0.0113 42 C -8.4692 -10.8642 4.7450 C.ar 1 LIG1 0.1716 43 C -7.5543 -10.1633 3.9330 C.ar 1 LIG1 0.0113 44 C -10.7322 -11.4080 5.4721 C.3 1 LIG1 0.1404 45 H 2.3803 -4.4504 -2.2158 H 1 LIG1 0.1596 46 H -1.2033 -4.8126 -1.1735 H 1 LIG1 0.2213 47 H -0.7177 -2.5849 -2.1617 H 1 LIG1 0.2213 48 H -2.7191 -1.8224 2.3900 H 1 LIG1 0.1499 49 H -0.8112 -1.8714 5.4209 H 1 LIG1 0.0720 50 H 0.0360 -0.3305 5.2878 H 1 LIG1 0.0720 51 H -1.8461 -0.1673 6.9337 H 1 LIG1 0.0263 52 H -2.1464 0.8907 5.5560 H 1 LIG1 0.0263 53 H -2.9933 -0.6502 5.6851 H 1 LIG1 0.0263 54 H -4.2439 -5.6275 -1.5004 H 1 LIG1 0.0431 55 H -4.8154 -4.2232 -2.3765 H 1 LIG1 0.0431 56 HA -4.2283 -0.0900 0.6050 H 1 LIG1 0.0622 57 HXT -9.0403 -2.3405 1.3689 H 1 LIG1 0.2954 58 H -5.0795 -8.9029 2.9335 H 1 LIG1 0.0716 59 H -11.3735 -9.6888 3.6622 H 1 LIG1 0.1376 60 H -9.8464 -8.3695 2.1441 H 1 LIG1 0.0683 61 H -8.1607 -11.5737 5.4993 H 1 LIG1 0.1376 62 H -6.4961 -10.3387 4.0577 H 1 LIG1 0.0683 63 H -10.2961 -12.3745 5.7284 H 1 LIG1 0.0993 64 H -10.9019 -10.8188 6.3738 H 1 LIG1 0.0993 65 H -11.6723 -11.5669 4.9418 H 1 LIG1 0.0993 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 2 11 1 5 3 5 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 6 45 1 10 7 8 1 11 7 9 1 12 7 10 2 13 8 46 1 14 9 47 1 15 11 12 2 16 11 13 1 17 12 16 1 18 13 14 2 19 13 15 am 20 15 22 1 21 15 48 1 22 16 17 1 23 17 18 1 24 17 49 1 25 17 50 1 26 18 51 1 27 18 52 1 28 18 53 1 29 19 20 1 30 19 21 2 31 19 32 1 32 20 26 1 33 20 54 1 34 20 55 1 35 21 25 1 36 21 29 1 37 22 23 1 38 22 24 1 39 22 56 1 40 23 25 am 41 23 27 2 42 24 26 1 43 24 25 1 44 24 28 1 45 29 30 2 46 29 31 1 47 31 57 1 48 32 33 1 49 33 34 ar 50 33 35 ar 51 34 36 ar 52 35 37 ar 53 36 37 ar 54 36 38 1 55 37 58 1 56 38 41 ar 57 38 43 ar 58 39 40 ar 59 39 41 ar 60 39 59 1 61 40 42 ar 62 40 44 1 63 41 60 1 64 42 43 ar 65 42 61 1 66 43 62 1 67 44 63 1 68 44 64 1 69 44 65 1 @MOLECULE CEFTAROLINE FOSAMIL 65 69 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 2.3110 -0.8823 0.5214 N.ar 1 LIG1 -0.1854 2 C 1.1007 -1.4427 0.3066 C.ar 1 LIG1 0.1969 3 S 3.5003 -1.7820 -0.2750 S.2 1 LIG1 0.0497 4 N 1.0669 -2.5373 -0.4845 N.ar 1 LIG1 -0.2017 5 C 2.2945 -2.8767 -0.8661 C.ar 1 LIG1 0.1868 6 N 2.5624 -3.9750 -1.6993 N.pl3 1 LIG1 -0.2297 7 P 1.4610 -5.1905 -2.1662 P.3 1 LIG1 0.4232 8 O 1.0080 -5.8271 -0.7456 O.3 1 LIG1 -0.3096 9 O 0.1587 -4.3374 -2.6176 O.3 1 LIG1 -0.3096 10 O 1.9554 -6.1737 -3.1693 O.2 1 LIG1 -0.2366 11 C -0.1326 -0.8388 0.8742 C.2 1 LIG1 0.2084 12 N -0.2977 0.4251 0.7404 N.2 1 LIG1 -0.0760 13 C -1.0314 -1.8613 1.5803 C.2 1 LIG1 0.2700 14 O -0.6090 -2.9528 1.9655 O.2 1 LIG1 -0.2683 15 N -2.3102 -1.4851 1.7268 N.am 1 LIG1 -0.2963 16 O -1.4334 0.9627 1.3632 O.2 1 LIG1 -0.3934 17 C -1.4770 2.3496 1.0813 C.3 1 LIG1 0.1151 18 C -2.7246 2.9390 1.7431 C.3 1 LIG1 -0.0281 19 C -6.6630 -4.4132 0.7284 C.2 1 LIG1 0.0305 20 C -5.5805 -5.4848 0.8816 C.3 1 LIG1 0.0289 21 CA -6.4467 -3.0874 0.9531 C.2 1 LIG1 0.1326 22 CA -3.3516 -2.2912 2.3490 C.3 1 LIG1 0.1286 23 C -4.7372 -1.6511 2.2399 C.2 1 LIG1 0.2440 24 C -3.9062 -3.3691 1.4135 C.3 1 LIG1 0.1043 25 N -5.1971 -2.6782 1.4383 N.am 1 LIG1 -0.2483 26 S -4.2273 -5.0573 2.0147 S.3 1 LIG1 -0.1303 27 O -5.2790 -0.6650 2.6915 O.2 1 LIG1 -0.2731 28 H -3.4482 -3.3834 0.4224 H 1 LIG1 0.0644 29 C -7.4834 -2.0773 0.7254 C.2 1 LIG1 0.3522 30 O -8.6711 -2.1797 1.0273 O.2 1 LIG1 -0.2437 31 OXT -6.9857 -0.9470 0.1439 O.3 1 LIG1 -0.4762 32 S -8.1973 -5.0764 0.1158 S.3 1 LIG1 -0.0642 33 C -8.7345 -6.0193 1.4954 C.ar 1 LIG1 0.1396 34 N -8.8323 -7.3487 1.5127 N.ar 1 LIG1 -0.2324 35 S -9.1830 -5.2681 3.0140 S.2 1 LIG1 -0.0685 36 C -9.2725 -7.8600 2.7423 C.ar 1 LIG1 0.0798 37 C -9.5043 -6.8559 3.6563 C.ar 1 LIG1 0.0042 38 C -9.4312 -9.3122 2.9227 C.ar 1 LIG1 0.0121 39 C -9.3004 -11.6054 2.0860 C.ar 1 LIG1 0.1716 40 N -9.7344 -12.0738 3.2809 N.ar 1 LIG1 -0.2064 41 C -9.1372 -10.2208 1.8779 C.ar 1 LIG1 0.0113 42 C -10.0308 -11.2365 4.3041 C.ar 1 LIG1 0.1716 43 C -9.8861 -9.8423 4.1524 C.ar 1 LIG1 0.0113 44 C -9.9006 -13.5230 3.4671 C.3 1 LIG1 0.1404 45 H 3.5511 -4.2015 -1.7810 H 1 LIG1 0.1596 46 H 0.3804 -6.5276 -0.8317 H 1 LIG1 0.2213 47 H -0.0416 -3.6356 -2.0157 H 1 LIG1 0.2213 48 H -2.5635 -0.5585 1.4088 H 1 LIG1 0.1499 49 H -0.5825 2.8438 1.4651 H 1 LIG1 0.0720 50 H -1.5144 2.5181 0.0035 H 1 LIG1 0.0720 51 H -2.8005 4.0090 1.5494 H 1 LIG1 0.0263 52 H -3.6298 2.4643 1.3635 H 1 LIG1 0.0263 53 H -2.6990 2.7949 2.8235 H 1 LIG1 0.0263 54 H -6.0138 -6.4274 1.2148 H 1 LIG1 0.0431 55 H -5.1508 -5.6680 -0.1034 H 1 LIG1 0.0431 56 HA -3.0985 -2.6692 3.3407 H 1 LIG1 0.0622 57 HXT -7.6507 -0.2870 0.0240 H 1 LIG1 0.2954 58 H -9.8461 -6.9470 4.6761 H 1 LIG1 0.0716 59 H -9.0951 -12.3420 1.3225 H 1 LIG1 0.1376 60 H -8.7888 -9.8700 0.9171 H 1 LIG1 0.0683 61 H -10.3782 -11.6945 5.2190 H 1 LIG1 0.1376 62 H -10.1277 -9.1951 4.9822 H 1 LIG1 0.0683 63 H -9.7259 -13.7762 4.5138 H 1 LIG1 0.0993 64 H -10.9178 -13.7892 3.1786 H 1 LIG1 0.0993 65 H -9.1796 -14.0536 2.8437 H 1 LIG1 0.0993 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 2 11 1 5 3 5 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 6 45 1 10 7 8 1 11 7 9 1 12 7 10 2 13 8 46 1 14 9 47 1 15 11 12 2 16 11 13 1 17 12 16 1 18 13 14 2 19 13 15 am 20 15 22 1 21 15 48 1 22 16 17 1 23 17 18 1 24 17 49 1 25 17 50 1 26 18 51 1 27 18 52 1 28 18 53 1 29 19 20 1 30 19 21 2 31 19 32 1 32 20 26 1 33 20 54 1 34 20 55 1 35 21 25 1 36 21 29 1 37 22 23 1 38 22 24 1 39 22 56 1 40 23 25 am 41 23 27 2 42 24 26 1 43 24 25 1 44 24 28 1 45 29 30 2 46 29 31 1 47 31 57 1 48 32 33 1 49 33 34 ar 50 33 35 ar 51 34 36 ar 52 35 37 ar 53 36 37 ar 54 36 38 1 55 37 58 1 56 38 41 ar 57 38 43 ar 58 39 40 ar 59 39 41 ar 60 39 59 1 61 40 42 ar 62 40 44 1 63 41 60 1 64 42 43 ar 65 42 61 1 66 43 62 1 67 44 63 1 68 44 64 1 69 44 65 1 @MOLECULE CEFTAROLINE FOSAMIL 65 69 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.8597 -0.7121 1.1073 N.ar 1 LIG1 -0.1854 2 C 0.7708 -1.4456 0.7875 C.ar 1 LIG1 0.1969 3 S 3.2125 -1.3226 0.2972 S.2 1 LIG1 0.0497 4 N 0.9649 -2.4902 -0.0467 N.ar 1 LIG1 -0.2017 5 C 2.2388 -2.5636 -0.4186 C.ar 1 LIG1 0.1868 6 N 2.7181 -3.5298 -1.3177 N.pl3 1 LIG1 -0.2297 7 P 1.8279 -4.8128 -2.0031 P.3 1 LIG1 0.4232 8 O 1.3435 -5.6501 -0.7019 O.3 1 LIG1 -0.3096 9 O 0.4686 -4.0781 -2.4946 O.3 1 LIG1 -0.3096 10 O 2.5288 -5.6149 -3.0437 O.2 1 LIG1 -0.2366 11 C -0.5596 -1.1368 1.3767 C.2 1 LIG1 0.2084 12 N -0.6134 -0.8805 2.6316 N.2 1 LIG1 -0.0760 13 C -1.6950 -1.1476 0.3441 C.2 1 LIG1 0.2700 14 O -1.4854 -1.0472 -0.8661 O.2 1 LIG1 -0.2683 15 N -2.9256 -1.2942 0.8564 N.am 1 LIG1 -0.2963 16 O -1.8725 -0.5143 3.1291 O.2 1 LIG1 -0.3934 17 C -1.7519 -0.3032 4.5240 C.3 1 LIG1 0.1151 18 C -3.1269 0.0789 5.0764 C.3 1 LIG1 -0.0281 19 C -6.7722 -4.5623 -0.8821 C.2 1 LIG1 0.0305 20 C -5.8774 -4.4402 -2.1163 C.3 1 LIG1 0.0289 21 CA -6.5969 -3.8308 0.2547 C.2 1 LIG1 0.1326 22 CA -4.1540 -1.3480 0.0756 C.3 1 LIG1 0.1286 23 C -5.3840 -1.6584 0.9313 C.2 1 LIG1 0.2440 24 C -4.3949 -2.7210 -0.5578 C.3 1 LIG1 0.1043 25 N -5.5828 -2.8640 0.2862 N.am 1 LIG1 -0.2483 26 S -4.9781 -2.8697 -2.2753 S.3 1 LIG1 -0.1303 27 O -6.0017 -1.0911 1.8068 O.2 1 LIG1 -0.2731 28 H -3.6224 -3.4606 -0.3372 H 1 LIG1 0.0644 29 C -7.4415 -4.0052 1.4388 C.2 1 LIG1 0.3522 30 O -8.6620 -4.1526 1.4392 O.2 1 LIG1 -0.2437 31 OXT -6.7212 -3.9757 2.5978 O.3 1 LIG1 -0.4762 32 S -7.9924 -5.8438 -1.0886 S.3 1 LIG1 -0.0642 33 C -7.4612 -7.0430 0.0816 C.ar 1 LIG1 0.1396 34 N -8.2072 -7.4967 1.0888 N.ar 1 LIG1 -0.2324 35 S -5.8573 -7.7497 0.0328 S.2 1 LIG1 -0.0685 36 C -7.5469 -8.4324 1.8971 C.ar 1 LIG1 0.0798 37 C -6.2668 -8.6758 1.4513 C.ar 1 LIG1 0.0042 38 C -8.2375 -9.0200 3.0555 C.ar 1 LIG1 0.0121 39 C -10.1306 -9.1228 4.5980 C.ar 1 LIG1 0.1716 40 N -9.5414 -10.1453 5.2638 N.ar 1 LIG1 -0.2064 41 C -9.4978 -8.5378 3.4826 C.ar 1 LIG1 0.0113 42 C -8.3325 -10.6303 4.8902 C.ar 1 LIG1 0.1716 43 C -7.6537 -10.0834 3.7820 C.ar 1 LIG1 0.0113 44 C -10.2233 -10.7323 6.4269 C.3 1 LIG1 0.1404 45 H 3.7323 -3.6072 -1.3464 H 1 LIG1 0.1596 46 H 0.8763 -6.4415 -0.9198 H 1 LIG1 0.2213 47 H 0.1446 -3.4489 -1.8664 H 1 LIG1 0.2213 48 H -3.0094 -1.3381 1.8638 H 1 LIG1 0.1499 49 H -1.3931 -1.2088 5.0165 H 1 LIG1 0.0720 50 H -1.0338 0.4935 4.7271 H 1 LIG1 0.0720 51 H -3.0817 0.2485 6.1523 H 1 LIG1 0.0263 52 H -3.4963 0.9917 4.6084 H 1 LIG1 0.0263 53 H -3.8558 -0.7107 4.8914 H 1 LIG1 0.0263 54 H -5.1451 -5.2471 -2.0808 H 1 LIG1 0.0431 55 H -6.4681 -4.5878 -3.0209 H 1 LIG1 0.0431 56 HA -4.2807 -0.5213 -0.6251 H 1 LIG1 0.0622 57 HXT -7.2724 -4.0607 3.3601 H 1 LIG1 0.2954 58 H -5.5298 -9.3432 1.8716 H 1 LIG1 0.0716 59 H -11.0901 -8.7922 4.9692 H 1 LIG1 0.1376 60 H -9.9850 -7.7226 2.9668 H 1 LIG1 0.0683 61 H -7.9323 -11.4411 5.4820 H 1 LIG1 0.1376 62 H -6.6931 -10.4882 3.4998 H 1 LIG1 0.0683 63 H -9.9448 -11.7830 6.5185 H 1 LIG1 0.0993 64 H -9.9162 -10.1809 7.3161 H 1 LIG1 0.0993 65 H -11.3030 -10.6571 6.2895 H 1 LIG1 0.0993 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 2 11 1 5 3 5 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 6 45 1 10 7 8 1 11 7 9 1 12 7 10 2 13 8 46 1 14 9 47 1 15 11 12 2 16 11 13 1 17 12 16 1 18 13 14 2 19 13 15 am 20 15 22 1 21 15 48 1 22 16 17 1 23 17 18 1 24 17 49 1 25 17 50 1 26 18 51 1 27 18 52 1 28 18 53 1 29 19 20 1 30 19 21 2 31 19 32 1 32 20 26 1 33 20 54 1 34 20 55 1 35 21 25 1 36 21 29 1 37 22 23 1 38 22 24 1 39 22 56 1 40 23 25 am 41 23 27 2 42 24 26 1 43 24 25 1 44 24 28 1 45 29 30 2 46 29 31 1 47 31 57 1 48 32 33 1 49 33 34 ar 50 33 35 ar 51 34 36 ar 52 35 37 ar 53 36 37 ar 54 36 38 1 55 37 58 1 56 38 41 ar 57 38 43 ar 58 39 40 ar 59 39 41 ar 60 39 59 1 61 40 42 ar 62 40 44 1 63 41 60 1 64 42 43 ar 65 42 61 1 66 43 62 1 67 44 63 1 68 44 64 1 69 44 65 1 @MOLECULE CEFTAROLINE FOSAMIL 65 69 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3612 -0.4629 -2.4656 N.ar 1 LIG1 -0.1854 2 C 0.2362 -1.3434 -1.4482 C.ar 1 LIG1 0.1969 3 S 1.9784 -0.3817 -2.9508 S.2 1 LIG1 0.0497 4 N 1.3613 -1.9792 -1.0533 N.ar 1 LIG1 -0.2017 5 C 2.4104 -1.5527 -1.7498 C.ar 1 LIG1 0.1868 6 N 3.7113 -2.0454 -1.5572 N.pl3 1 LIG1 -0.2297 7 P 4.2409 -3.0541 -0.2881 P.3 1 LIG1 0.4232 8 O 3.9182 -2.1682 1.0308 O.3 1 LIG1 -0.3096 9 O 3.0991 -4.2039 -0.2461 O.3 1 LIG1 -0.3096 10 O 5.6407 -3.5523 -0.3868 O.2 1 LIG1 -0.2366 11 C -1.0933 -1.6285 -0.8447 C.2 1 LIG1 0.2084 12 N -2.1089 -1.7249 -1.6200 N.2 1 LIG1 -0.0760 13 C -1.0566 -1.7334 0.6811 C.2 1 LIG1 0.2700 14 O -0.2272 -1.1302 1.3637 O.2 1 LIG1 -0.2683 15 N -1.9924 -2.5406 1.2019 N.am 1 LIG1 -0.2963 16 O -3.3463 -1.8784 -0.9760 O.2 1 LIG1 -0.3934 17 C -4.3575 -1.9236 -1.9659 C.3 1 LIG1 0.1151 18 C -5.7122 -2.0850 -1.2721 C.3 1 LIG1 -0.0281 19 C -6.2392 -3.8882 3.5418 C.2 1 LIG1 0.0305 20 C -5.7679 -4.9696 2.5614 C.3 1 LIG1 0.0289 21 CA -5.4244 -2.9012 4.0122 C.2 1 LIG1 0.1326 22 CA -2.2258 -2.7515 2.6243 C.3 1 LIG1 0.1286 23 C -3.2593 -1.7837 3.2113 C.2 1 LIG1 0.2440 24 C -3.2774 -3.8352 2.8853 C.3 1 LIG1 0.1043 25 N -4.1061 -2.8235 3.5436 N.am 1 LIG1 -0.2483 26 S -4.3142 -4.5438 1.5605 S.3 1 LIG1 -0.1303 27 O -3.3652 -0.5818 3.3295 O.2 1 LIG1 -0.2731 28 H -2.9263 -4.6114 3.5671 H 1 LIG1 0.0644 29 C -5.8695 -1.9125 5.0001 C.2 1 LIG1 0.3522 30 O -6.9684 -1.3622 5.0338 O.2 1 LIG1 -0.2437 31 OXT -4.8953 -1.6163 5.9097 O.3 1 LIG1 -0.4762 32 S -7.9421 -4.0791 4.0573 S.3 1 LIG1 -0.0642 33 C -8.1864 -5.8196 4.0630 C.ar 1 LIG1 0.1396 34 N -8.8505 -6.4959 3.1251 N.ar 1 LIG1 -0.2324 35 S -7.5582 -6.8395 5.3424 S.2 1 LIG1 -0.0685 36 C -8.8961 -7.8778 3.3594 C.ar 1 LIG1 0.0798 37 C -8.2400 -8.2176 4.5219 C.ar 1 LIG1 0.0042 38 C -9.5900 -8.7637 2.4108 C.ar 1 LIG1 0.0121 39 C -10.8348 -9.1363 0.3402 C.ar 1 LIG1 0.1716 40 N -10.9089 -10.4609 0.6144 N.ar 1 LIG1 -0.2064 41 C -10.1785 -8.2586 1.2267 C.ar 1 LIG1 0.0113 42 C -10.3538 -10.9840 1.7344 C.ar 1 LIG1 0.1716 43 C -9.6851 -10.1532 2.6565 C.ar 1 LIG1 0.0113 44 C -11.5952 -11.3533 -0.3316 C.3 1 LIG1 0.1404 45 H 4.4301 -1.5210 -2.0510 H 1 LIG1 0.1596 46 H 4.1545 -2.5977 1.8381 H 1 LIG1 0.2213 47 H 2.2242 -3.8489 -0.3053 H 1 LIG1 0.2213 48 H -2.6448 -2.9727 0.5609 H 1 LIG1 0.1499 49 H -4.3506 -1.0057 -2.5567 H 1 LIG1 0.0720 50 H -4.1864 -2.7594 -2.6468 H 1 LIG1 0.0720 51 H -6.5229 -2.1082 -2.0004 H 1 LIG1 0.0263 52 H -5.7514 -3.0114 -0.6993 H 1 LIG1 0.0263 53 H -5.9010 -1.2590 -0.5860 H 1 LIG1 0.0263 54 H -5.5250 -5.8674 3.1300 H 1 LIG1 0.0431 55 H -6.5729 -5.2282 1.8734 H 1 LIG1 0.0431 56 HA -1.3218 -2.8872 3.2201 H 1 LIG1 0.0622 57 HXT -5.1736 -0.9555 6.5247 H 1 LIG1 0.2954 58 H -8.1122 -9.1985 4.9540 H 1 LIG1 0.0716 59 H -11.2971 -8.8053 -0.5787 H 1 LIG1 0.1376 60 H -10.1323 -7.2058 0.9878 H 1 LIG1 0.0683 61 H -10.4526 -12.0515 1.8702 H 1 LIG1 0.1376 62 H -9.2524 -10.5927 3.5428 H 1 LIG1 0.0683 63 H -12.0286 -12.1938 0.2122 H 1 LIG1 0.0993 64 H -12.3906 -10.8033 -0.8366 H 1 LIG1 0.0993 65 H -10.8628 -11.7095 -1.0567 H 1 LIG1 0.0993 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 2 11 1 5 3 5 ar 6 4 5 ar 7 5 6 1 8 6 7 1 9 6 45 1 10 7 8 1 11 7 9 1 12 7 10 2 13 8 46 1 14 9 47 1 15 11 12 2 16 11 13 1 17 12 16 1 18 13 14 2 19 13 15 am 20 15 22 1 21 15 48 1 22 16 17 1 23 17 18 1 24 17 49 1 25 17 50 1 26 18 51 1 27 18 52 1 28 18 53 1 29 19 20 1 30 19 21 2 31 19 32 1 32 20 26 1 33 20 54 1 34 20 55 1 35 21 25 1 36 21 29 1 37 22 23 1 38 22 24 1 39 22 56 1 40 23 25 am 41 23 27 2 42 24 26 1 43 24 25 1 44 24 28 1 45 29 30 2 46 29 31 1 47 31 57 1 48 32 33 1 49 33 34 ar 50 33 35 ar 51 34 36 ar 52 35 37 ar 53 36 37 ar 54 36 38 1 55 37 58 1 56 38 41 ar 57 38 43 ar 58 39 40 ar 59 39 41 ar 60 39 59 1 61 40 42 ar 62 40 44 1 63 41 60 1 64 42 43 ar 65 42 61 1 66 43 62 1 67 44 63 1 68 44 64 1 69 44 65 1 @MOLECULE BUTABARBITAL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8989 0.0056 0.1018 O.2 1 LIG1 -0.2742 2 O 3.8737 -0.0104 -0.0220 O.2 1 LIG1 -0.2742 3 O 1.5022 3.7705 0.1200 O.2 1 LIG1 -0.2520 4 N 0.3454 1.8474 0.0816 N.am 1 LIG1 -0.2390 5 N 2.6431 1.8382 0.0683 N.am 1 LIG1 -0.2390 6 C 1.4855 -0.4127 0.0204 C.3 1 LIG1 0.1257 7 C 1.4746 -1.3786 1.2729 C.3 1 LIG1 -0.0217 8 C 1.4864 -1.1907 -1.3394 C.3 1 LIG1 -0.0332 9 C 2.5939 -2.4573 1.2849 C.3 1 LIG1 -0.0519 10 C 0.2226 0.5087 0.0618 C.2 1 LIG1 0.2357 11 C 2.7553 0.4991 0.0268 C.2 1 LIG1 0.2357 12 C 1.4655 -0.6265 2.6295 C.3 1 LIG1 -0.0610 13 C 0.4378 -2.3052 -1.5281 C.3 1 LIG1 -0.0639 14 C 2.3045 -3.6493 2.2093 C.3 1 LIG1 -0.0650 15 C 1.4971 2.5430 0.0910 C.2 1 LIG1 0.3122 16 H 0.5308 -1.9240 1.2350 H 1 LIG1 0.0313 17 H 1.3520 -0.4757 -2.1533 H 1 LIG1 0.0277 18 H 2.4681 -1.6260 -1.5289 H 1 LIG1 0.0277 19 H 2.7464 -2.8662 0.2884 H 1 LIG1 0.0266 20 H 3.5468 -2.0132 1.5728 H 1 LIG1 0.0266 21 H 1.3309 -1.3118 3.4651 H 1 LIG1 0.0233 22 H 2.3993 -0.0904 2.8002 H 1 LIG1 0.0233 23 H 0.6531 0.0957 2.7020 H 1 LIG1 0.0233 24 H 0.5622 -2.7755 -2.5037 H 1 LIG1 0.0230 25 H 0.5376 -3.0923 -0.7815 H 1 LIG1 0.0230 26 H -0.5831 -1.9291 -1.4883 H 1 LIG1 0.0230 27 H 3.0856 -4.4041 2.1157 H 1 LIG1 0.0230 28 H 2.2655 -3.3549 3.2573 H 1 LIG1 0.0230 29 H 1.3566 -4.1246 1.9558 H 1 LIG1 0.0230 30 H -0.5101 2.3826 0.1064 H 1 LIG1 0.1591 31 H 3.5029 2.3670 0.0717 H 1 LIG1 0.1591 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 11 1 14 7 9 1 15 7 12 1 16 7 16 1 17 8 13 1 18 8 17 1 19 8 18 1 20 9 14 1 21 9 19 1 22 9 20 1 23 12 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 @MOLECULE BUTABARBITAL 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5867 -0.5304 0.2248 O.2 1 LIG1 -0.2742 2 O 4.0344 0.4039 -0.5350 O.2 1 LIG1 -0.2742 3 O 1.0696 3.6038 0.4284 O.2 1 LIG1 -0.2520 4 N 0.3008 1.4972 0.3326 N.am 1 LIG1 -0.2390 5 N 2.5161 1.9578 -0.0566 N.am 1 LIG1 -0.2390 6 C 1.8150 -0.4792 -0.1442 C.3 1 LIG1 0.1257 7 C 2.2678 -1.4698 1.0103 C.3 1 LIG1 -0.0217 8 C 1.8242 -1.1521 -1.5646 C.3 1 LIG1 -0.0332 9 C 1.2277 -2.5422 1.4460 C.3 1 LIG1 -0.0519 10 C 0.4210 0.1700 0.1529 C.2 1 LIG1 0.2357 11 C 2.8649 0.6763 -0.2633 C.2 1 LIG1 0.2357 12 C 2.7502 -0.7547 2.3023 C.3 1 LIG1 -0.0610 13 C 0.9372 -2.3745 -1.8582 C.3 1 LIG1 -0.0639 14 C 1.8591 -3.8388 1.9745 C.3 1 LIG1 -0.0650 15 C 1.2859 2.4089 0.2459 C.2 1 LIG1 0.3122 16 H 3.1259 -2.0156 0.6147 H 1 LIG1 0.0313 17 H 1.5581 -0.3921 -2.3022 H 1 LIG1 0.0277 18 H 2.8420 -1.4479 -1.8246 H 1 LIG1 0.0277 19 H 0.5693 -2.1281 2.2110 H 1 LIG1 0.0266 20 H 0.5604 -2.8192 0.6378 H 1 LIG1 0.0266 21 H 1.9838 -0.0880 2.6988 H 1 LIG1 0.0233 22 H 2.9943 -1.4664 3.0898 H 1 LIG1 0.0233 23 H 3.6554 -0.1683 2.1474 H 1 LIG1 0.0233 24 H 0.9661 -2.6054 -2.9232 H 1 LIG1 0.0230 25 H 1.2984 -3.2648 -1.3447 H 1 LIG1 0.0230 26 H -0.1083 -2.2148 -1.6000 H 1 LIG1 0.0230 27 H 1.0868 -4.5559 2.2533 H 1 LIG1 0.0230 28 H 2.4844 -4.3086 1.2149 H 1 LIG1 0.0230 29 H 2.4758 -3.6651 2.8556 H 1 LIG1 0.0230 30 H -0.6235 1.8452 0.5410 H 1 LIG1 0.1591 31 H 3.2488 2.6478 -0.1336 H 1 LIG1 0.1591 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 11 1 14 7 9 1 15 7 12 1 16 7 16 1 17 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1.6942 H 1 LIG1 0.1219 18 H 0.2959 -0.9129 -3.2439 H 1 LIG1 0.0620 19 H -2.9411 0.9508 -1.0780 H 1 LIG1 0.0620 20 H 1.1702 1.0910 3.1669 H 1 LIG1 0.0388 21 H 1.5664 2.1847 1.8469 H 1 LIG1 0.0388 22 H -0.1114 2.0216 2.3915 H 1 LIG1 0.0388 23 H -0.8118 -0.3361 -5.3883 H 1 LIG1 0.0618 24 H -4.0429 1.5255 -3.2278 H 1 LIG1 0.0618 25 H -2.9806 0.8839 -5.3848 H 1 LIG1 0.0618 26 H -0.6941 1.5856 0.1879 H 1 LIG1 0.0461 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 2 3 1 5 2 5 1 6 2 26 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 9 ar 16 6 18 1 17 7 10 ar 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 11 ar 23 9 23 1 24 10 11 ar 25 10 24 1 26 11 25 1 @MOLECULE METHAMPHETAMINE 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0948 0.9792 1.4114 N.3 1 LIG1 -0.3162 2 C 0.1674 0.7179 -0.0222 C.3 1 LIG1 0.0085 3 C -1.2775 0.6750 -0.5603 C.3 1 LIG1 -0.0125 4 C -1.3617 0.3260 -2.0365 C.ar 1 LIG1 -0.0459 5 C 1.0235 1.7941 -0.7193 C.3 1 LIG1 -0.0494 6 C -1.1429 -1.0014 -2.4617 C.ar 1 LIG1 -0.0585 7 C -1.6598 1.3236 -2.9893 C.ar 1 LIG1 -0.0585 8 C 1.3135 0.5813 2.0995 C.3 1 LIG1 -0.0155 9 C -1.2187 -1.3285 -3.8296 C.ar 1 LIG1 -0.0615 10 C -1.7351 0.9959 -4.3572 C.ar 1 LIG1 -0.0615 11 C -1.5145 -0.3300 -4.7776 C.ar 1 LIG1 -0.0617 12 H -1.8585 -0.0660 -0.0092 H 1 LIG1 0.0328 13 H -1.7704 1.6334 -0.3887 H 1 LIG1 0.0328 14 H 0.6074 2.7906 -0.5679 H 1 LIG1 0.0245 15 H 2.0495 1.8025 -0.3533 H 1 LIG1 0.0245 16 H 1.0787 1.6200 -1.7939 H 1 LIG1 0.0245 17 H -0.6780 0.4583 1.8015 H 1 LIG1 0.1219 18 H -0.9151 -1.7717 -1.7394 H 1 LIG1 0.0620 19 H -1.8279 2.3434 -2.6751 H 1 LIG1 0.0620 20 H 1.2004 0.7504 3.1704 H 1 LIG1 0.0388 21 H 1.5204 -0.4784 1.9466 H 1 LIG1 0.0388 22 H 2.1748 1.1575 1.7631 H 1 LIG1 0.0388 23 H -1.0496 -2.3455 -4.1516 H 1 LIG1 0.0618 24 H -1.9618 1.7620 -5.0839 H 1 LIG1 0.0618 25 H -1.5723 -0.5809 -5.8265 H 1 LIG1 0.0618 26 H 0.6176 -0.2634 -0.1803 H 1 LIG1 0.0461 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 2 3 1 5 2 5 1 6 2 26 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 9 ar 16 6 18 1 17 7 10 ar 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 11 ar 23 9 23 1 24 10 11 ar 25 10 24 1 26 11 25 1 @MOLECULE SILODOSIN 67 69 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.9369 4.3544 3.7246 C.3 1 LIG1 0.0143 2 C 0.3019 3.4400 3.6697 C.3 1 LIG1 -0.0139 3 N -0.7424 5.6501 3.0729 N.pl3 1 LIG1 -0.3287 4 C 0.0703 2.1119 4.4003 C.3 1 LIG1 0.0456 5 C -0.3739 5.6496 1.7120 C.ar 1 LIG1 0.0452 6 C 0.1390 6.6191 3.7383 C.3 1 LIG1 0.0162 7 O 1.2304 1.3121 4.3182 O.3 1 LIG1 -0.3950 8 C 0.7958 6.3789 1.5055 C.ar 1 LIG1 -0.0239 9 C -1.0100 5.0133 0.6105 C.ar 1 LIG1 0.0580 10 C 1.2885 6.9718 2.7826 C.3 1 LIG1 -0.0101 11 C 1.4039 6.4953 0.2460 C.ar 1 LIG1 -0.0535 12 C -2.3264 4.2983 0.7318 C.2 1 LIG1 0.2433 13 C -0.4037 5.1282 -0.6661 C.ar 1 LIG1 -0.0446 14 C 0.7987 5.8499 -0.8524 C.ar 1 LIG1 -0.0448 15 N -2.4069 3.1243 0.1000 N.am 1 LIG1 -0.3253 16 O -3.2564 4.7586 1.3907 O.2 1 LIG1 -0.2704 17 C 1.4264 5.9508 -2.2358 C.3 1 LIG1 -0.0124 18 C 2.3529 4.7736 -2.6184 C.3 1 LIG1 0.0089 19 N 1.5497 3.5619 -2.7698 N.3 1 LIG1 -0.3100 20 C 3.4825 4.5489 -1.5945 C.3 1 LIG1 -0.0494 21 C 2.1873 2.5168 -3.5628 C.3 1 LIG1 0.0304 22 C 2.0806 2.7982 -5.0693 C.3 1 LIG1 0.1022 23 O 2.6157 1.6825 -5.7668 O.3 1 LIG1 -0.4870 24 C 2.6189 1.7052 -7.1467 C.ar 1 LIG1 0.1620 25 C 3.1611 0.5756 -7.8035 C.ar 1 LIG1 0.1623 26 C 2.1147 2.7846 -7.9161 C.ar 1 LIG1 -0.0163 27 O 3.6360 -0.4429 -7.0026 O.3 1 LIG1 -0.4794 28 C 3.1920 0.5404 -9.2209 C.ar 1 LIG1 -0.0163 29 C 2.1506 2.7387 -9.3214 C.ar 1 LIG1 -0.0581 30 C 4.1897 -1.5960 -7.6238 C.3 1 LIG1 0.1843 31 C 2.6890 1.6169 -9.9736 C.ar 1 LIG1 -0.0581 32 C 4.6475 -2.5840 -6.5439 C.3 1 LIG1 0.4236 33 F 5.5809 -2.0262 -5.7731 F 1 LIG1 -0.1671 34 F 3.6126 -2.9605 -5.7933 F 1 LIG1 -0.1671 35 F 5.1658 -3.6632 -7.1288 F 1 LIG1 -0.1671 36 H -1.1934 4.5447 4.7673 H 1 LIG1 0.0464 37 H -1.7995 3.8398 3.3072 H 1 LIG1 0.0464 38 H 0.5654 3.2326 2.6317 H 1 LIG1 0.0302 39 H 1.1593 3.9497 4.1107 H 1 LIG1 0.0302 40 H -0.1688 2.2865 5.4498 H 1 LIG1 0.0557 41 H -0.7672 1.5712 3.9583 H 1 LIG1 0.0557 42 H -0.4538 7.5099 3.9484 H 1 LIG1 0.0467 43 H 0.5145 6.2508 4.6936 H 1 LIG1 0.0467 44 H 1.0700 0.4994 4.7734 H 1 LIG1 0.2094 45 H 1.4486 8.0471 2.6996 H 1 LIG1 0.0329 46 H 2.2202 6.4879 3.0771 H 1 LIG1 0.0329 47 H 2.3172 7.0597 0.1270 H 1 LIG1 0.0624 48 H -0.8708 4.6685 -1.5250 H 1 LIG1 0.0628 49 H -3.2617 2.5899 0.1496 H 1 LIG1 0.1453 50 H -1.6120 2.7743 -0.4143 H 1 LIG1 0.1453 51 H 0.6323 6.0560 -2.9765 H 1 LIG1 0.0328 52 H 1.9944 6.8805 -2.2872 H 1 LIG1 0.0328 53 H 2.7987 5.0259 -3.5800 H 1 LIG1 0.0461 54 H 0.6584 3.7917 -3.1854 H 1 LIG1 0.1223 55 H 4.2148 3.8236 -1.9474 H 1 LIG1 0.0245 56 H 4.0219 5.4771 -1.4049 H 1 LIG1 0.0245 57 H 3.0965 4.1898 -0.6398 H 1 LIG1 0.0245 58 H 3.2242 2.3645 -3.2656 H 1 LIG1 0.0457 59 H 1.6668 1.5833 -3.3473 H 1 LIG1 0.0457 60 H 1.0349 2.9457 -5.3446 H 1 LIG1 0.0709 61 H 2.6365 3.6984 -5.3332 H 1 LIG1 0.0709 62 H 1.6936 3.6630 -7.4518 H 1 LIG1 0.0655 63 H 3.5973 -0.3029 -9.7586 H 1 LIG1 0.0655 64 H 1.7642 3.5655 -9.8991 H 1 LIG1 0.0619 65 H 3.4454 -2.0748 -8.2620 H 1 LIG1 0.0788 66 H 5.0418 -1.3171 -8.2456 H 1 LIG1 0.0788 67 H 2.7167 1.5813 -11.0528 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 1 3 1 3 1 36 1 4 1 37 1 5 2 4 1 6 2 38 1 7 2 39 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 40 1 12 4 41 1 13 5 8 ar 14 5 9 ar 15 6 10 1 16 6 42 1 17 6 43 1 18 7 44 1 19 8 10 1 20 8 11 ar 21 9 12 1 22 9 13 ar 23 10 45 1 24 10 46 1 25 11 14 ar 26 11 47 1 27 12 15 am 28 12 16 2 29 13 14 ar 30 13 48 1 31 14 17 1 32 15 49 1 33 15 50 1 34 17 18 1 35 17 51 1 36 17 52 1 37 18 19 1 38 18 20 1 39 18 53 1 40 19 21 1 41 19 54 1 42 20 55 1 43 20 56 1 44 20 57 1 45 21 22 1 46 21 58 1 47 21 59 1 48 22 23 1 49 22 60 1 50 22 61 1 51 23 24 1 52 24 25 ar 53 24 26 ar 54 25 27 1 55 25 28 ar 56 26 29 ar 57 26 62 1 58 27 30 1 59 28 31 ar 60 28 63 1 61 29 31 ar 62 29 64 1 63 30 32 1 64 30 65 1 65 30 66 1 66 31 67 1 67 32 33 1 68 32 34 1 69 32 35 1 @MOLECULE SILODOSIN 67 69 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.0065 4.4511 4.1848 C.3 1 LIG1 0.0143 2 C 0.2592 3.5738 4.1394 C.3 1 LIG1 -0.0139 3 N -0.8932 5.6894 3.4132 N.pl3 1 LIG1 -0.3287 4 C 0.1148 2.3094 4.9948 C.3 1 LIG1 0.0456 5 C -0.5976 5.5799 2.0390 C.ar 1 LIG1 0.0452 6 C -0.0134 6.7405 3.9420 C.3 1 LIG1 0.0162 7 O 1.2956 1.5404 4.9144 O.3 1 LIG1 -0.3950 8 C 0.5324 6.3248 1.7052 C.ar 1 LIG1 -0.0239 9 C -1.2679 4.8282 1.0344 C.ar 1 LIG1 0.0580 10 C 1.0704 7.0433 2.8966 C.3 1 LIG1 -0.0101 11 C 1.0679 6.3496 0.4081 C.ar 1 LIG1 -0.0535 12 C -2.5517 4.0896 1.2909 C.2 1 LIG1 0.2433 13 C -0.7334 4.8470 -0.2790 C.ar 1 LIG1 -0.0446 14 C 0.4269 5.5919 -0.5937 C.ar 1 LIG1 -0.0448 15 N -2.6294 2.8637 0.7666 N.am 1 LIG1 -0.3253 16 O -3.4587 4.5791 1.9607 O.2 1 LIG1 -0.2704 17 C 0.9722 5.5828 -2.0112 C.3 1 LIG1 -0.0124 18 C 1.6752 4.2624 -2.3867 C.3 1 LIG1 0.0089 19 N 2.0794 4.3625 -3.7849 N.3 1 LIG1 -0.3100 20 C 2.8994 3.9734 -1.4951 C.3 1 LIG1 -0.0494 21 C 2.3026 3.0552 -4.3870 C.3 1 LIG1 0.0304 22 C 2.6577 3.2258 -5.8678 C.3 1 LIG1 0.1022 23 O 2.8549 1.9368 -6.4310 O.3 1 LIG1 -0.4870 24 C 3.1889 1.8438 -7.7668 C.ar 1 LIG1 0.1620 25 C 3.3750 0.5429 -8.2904 C.ar 1 LIG1 0.1623 26 C 3.3499 2.9679 -8.6164 C.ar 1 LIG1 -0.0163 27 O 3.2049 -0.5113 -7.4164 O.3 1 LIG1 -0.4794 28 C 3.7196 0.3832 -9.6569 C.ar 1 LIG1 -0.0163 29 C 3.6918 2.7974 -9.9700 C.ar 1 LIG1 -0.0581 30 C 3.3845 -1.8354 -7.9031 C.3 1 LIG1 0.1843 31 C 3.8766 1.5055 -10.4901 C.ar 1 LIG1 -0.0581 32 C 3.1465 -2.8321 -6.7621 C.3 1 LIG1 0.4236 33 F 4.0155 -2.6198 -5.7741 F 1 LIG1 -0.1671 34 F 1.9027 -2.7148 -6.2979 F 1 LIG1 -0.1671 35 F 3.3160 -4.0716 -7.2207 F 1 LIG1 -0.1671 36 H -1.2132 4.7250 5.2200 H 1 LIG1 0.0464 37 H -1.8715 3.8754 3.8631 H 1 LIG1 0.0464 38 H 0.4734 3.2832 3.1101 H 1 LIG1 0.0302 39 H 1.1206 4.1467 4.4848 H 1 LIG1 0.0302 40 H -0.0714 2.5691 6.0373 H 1 LIG1 0.0557 41 H -0.7268 1.7070 4.6511 H 1 LIG1 0.0557 42 H -0.6260 7.6274 4.1072 H 1 LIG1 0.0467 43 H 0.4253 6.4699 4.9031 H 1 LIG1 0.0467 44 H 1.1900 0.7678 5.4486 H 1 LIG1 0.2094 45 H 1.1868 8.1115 2.7122 H 1 LIG1 0.0329 46 H 2.0332 6.6167 3.1794 H 1 LIG1 0.0329 47 H 1.9524 6.9298 0.1896 H 1 LIG1 0.0624 48 H -1.2262 4.2977 -1.0685 H 1 LIG1 0.0628 49 H -3.4632 2.3133 0.9107 H 1 LIG1 0.1453 50 H -1.8546 2.4917 0.2377 H 1 LIG1 0.1453 51 H 0.1391 5.7683 -2.6908 H 1 LIG1 0.0328 52 H 1.6581 6.4222 -2.1381 H 1 LIG1 0.0328 53 H 0.9516 3.4522 -2.2839 H 1 LIG1 0.0461 54 H 1.3544 4.8358 -4.3053 H 1 LIG1 0.1223 55 H 3.3766 3.0271 -1.7471 H 1 LIG1 0.0245 56 H 3.6497 4.7595 -1.5859 H 1 LIG1 0.0245 57 H 2.6166 3.9080 -0.4444 H 1 LIG1 0.0245 58 H 3.1095 2.5296 -3.8772 H 1 LIG1 0.0457 59 H 1.4026 2.4463 -4.2921 H 1 LIG1 0.0457 60 H 1.8487 3.7429 -6.3868 H 1 LIG1 0.0709 61 H 3.5665 3.8225 -5.9639 H 1 LIG1 0.0709 62 H 3.2165 3.9755 -8.2536 H 1 LIG1 0.0655 63 H 3.8700 -0.5920 -10.0936 H 1 LIG1 0.0655 64 H 3.8123 3.6595 -10.6095 H 1 LIG1 0.0619 65 H 2.6832 -2.0375 -8.7141 H 1 LIG1 0.0788 66 H 4.3970 -1.9610 -8.2898 H 1 LIG1 0.0788 67 H 4.1391 1.3743 -11.5295 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 1 3 1 3 1 36 1 4 1 37 1 5 2 4 1 6 2 38 1 7 2 39 1 8 3 5 1 9 3 6 1 10 4 7 1 11 4 40 1 12 4 41 1 13 5 8 ar 14 5 9 ar 15 6 10 1 16 6 42 1 17 6 43 1 18 7 44 1 19 8 10 1 20 8 11 ar 21 9 12 1 22 9 13 ar 23 10 45 1 24 10 46 1 25 11 14 ar 26 11 47 1 27 12 15 am 28 12 16 2 29 13 14 ar 30 13 48 1 31 14 17 1 32 15 49 1 33 15 50 1 34 17 18 1 35 17 51 1 36 17 52 1 37 18 19 1 38 18 20 1 39 18 53 1 40 19 21 1 41 19 54 1 42 20 55 1 43 20 56 1 44 20 57 1 45 21 22 1 46 21 58 1 47 21 59 1 48 22 23 1 49 22 60 1 50 22 61 1 51 23 24 1 52 24 25 ar 53 24 26 ar 54 25 27 1 55 25 28 ar 56 26 29 ar 57 26 62 1 58 27 30 1 59 28 31 ar 60 28 63 1 61 29 31 ar 62 29 64 1 63 30 32 1 64 30 65 1 65 30 66 1 66 31 67 1 67 32 33 1 68 32 34 1 69 32 35 1 @MOLECULE FOLIC ACID 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.5641 1.3040 -1.9590 O.3 1 GLU1 -0.4793 2 O 0.5587 -2.0667 0.4297 O.2 0 UNK0 -0.2702 3 OXT -0.5538 -0.5970 -2.6213 O.2 1 GLU1 -0.2489 4 OE1 -2.9902 1.3761 3.1783 O.3 1 GLU1 -0.4806 5 OE2 -1.7692 -0.2847 4.1698 O.2 1 GLU1 -0.2510 6 O 3.1906 -12.5729 -2.2647 O.2 0 UNK0 -0.2633 7 N -1.4977 -2.1713 -0.5417 N.am 1 GLU1 -0.2983 8 N -0.0907 -8.4546 -0.0412 N.pl3 0 UNK0 -0.3382 9 N 0.8728 -11.2597 -1.4094 N.ar 0 UNK0 -0.2400 10 N 0.4040 -14.7201 -0.3611 N.ar 0 UNK0 -0.3109 11 N -1.0504 -12.8699 -0.0648 N.ar 0 UNK0 -0.2339 12 N 2.5148 -14.6258 -1.4431 N.ar 0 UNK0 -0.1756 13 N 1.7058 -16.6370 -0.5644 N.pl3 0 UNK0 -0.3289 14 CA -1.8736 -0.7518 -0.5961 C.3 1 GLU1 0.1209 15 CB -1.7141 -0.0051 0.7525 C.3 1 GLU1 -0.0140 16 CG -2.5617 -0.6074 1.8896 C.3 1 GLU1 0.0470 17 C -0.3706 -2.7164 -0.0481 C.2 0 UNK0 0.2447 18 C -0.3269 -4.2176 -0.0606 C.ar 0 UNK0 0.0368 19 C -1.2664 -0.0172 -1.8032 C.2 1 GLU1 0.3253 20 C -0.1859 -7.0562 -0.0826 C.ar 0 UNK0 0.0275 21 C -0.5237 -9.2680 -1.1668 C.3 0 UNK0 0.0530 22 C 0.3494 -4.9105 0.9667 C.ar 0 UNK0 -0.0479 23 C -0.9193 -4.9566 -1.1102 C.ar 0 UNK0 -0.0479 24 C 0.4141 -6.3171 0.9569 C.ar 0 UNK0 -0.0401 25 C -0.8534 -6.3636 -1.1196 C.ar 0 UNK0 -0.0401 26 C -0.2921 -10.7480 -0.9461 C.ar 0 UNK0 0.0773 27 CD -2.3844 0.1547 3.2014 C.2 1 GLU1 0.3048 28 C 1.0751 -12.5827 -1.2003 C.ar 0 UNK0 0.1725 29 C 0.1133 -13.3711 -0.5320 C.ar 0 UNK0 0.1644 30 C -1.2475 -11.5483 -0.2762 C.ar 0 UNK0 0.0528 31 C 2.3467 -13.2527 -1.6813 C.ar 0 UNK0 0.3021 32 C 1.5836 -15.2883 -0.8199 C.ar 0 UNK0 0.1953 33 HA -2.9429 -0.7640 -0.8089 H 1 GLU1 0.0614 34 HB1 -0.6663 0.0424 1.0490 H 1 GLU1 0.0294 35 HB2 -2.0179 1.0340 0.6171 H 1 GLU1 0.0294 36 HG1 -3.6178 -0.6023 1.6177 H 1 GLU1 0.0378 37 HG2 -2.2880 -1.6489 2.0601 H 1 GLU1 0.0378 38 H -2.1864 -2.8165 -0.8994 H 1 GLU1 0.1498 39 H -1.5881 -9.1071 -1.3424 H 0 UNK0 0.0527 40 H 0.0036 -8.9522 -2.0683 H 0 UNK0 0.0527 41 H 0.8201 -4.3667 1.7733 H 0 UNK0 0.0626 42 H -1.4243 -4.4540 -1.9223 H 0 UNK0 0.0626 43 H 0.4840 -8.8892 0.6667 H 0 UNK0 0.1465 44 H 0.9320 -6.8273 1.7561 H 0 UNK0 0.0636 45 H -1.3206 -6.8934 -1.9359 H 0 UNK0 0.0636 46 H -2.1709 -11.1266 0.0929 H 0 UNK0 0.0849 47 H -1.1542 1.6713 -2.7268 H 1 GLU1 0.2951 48 H -0.3032 -15.2556 0.1200 H 0 UNK0 0.1701 49 HE1 -2.8787 1.8437 3.9916 H 1 GLU1 0.2951 50 H 2.5138 -17.1745 -0.8438 H 0 UNK0 0.1451 51 H 1.0111 -17.1910 -0.0856 H 0 UNK0 0.1451 @BOND 1 1 19 1 2 1 47 1 3 2 17 2 4 3 19 2 5 4 27 1 6 4 49 1 7 5 27 2 8 6 31 2 9 7 17 am 10 7 38 1 11 7 14 1 12 8 20 1 13 8 21 1 14 8 43 1 15 9 26 ar 16 9 28 ar 17 10 29 ar 18 10 32 ar 19 10 48 1 20 11 29 ar 21 11 30 ar 22 12 31 ar 23 12 32 ar 24 13 32 1 25 13 50 1 26 13 51 1 27 14 15 1 28 14 19 1 29 14 33 1 30 15 16 1 31 15 34 1 32 15 35 1 33 16 27 1 34 16 36 1 35 16 37 1 36 17 18 1 37 18 22 ar 38 18 23 ar 39 20 24 ar 40 20 25 ar 41 21 26 1 42 21 39 1 43 21 40 1 44 22 24 ar 45 22 41 1 46 23 25 ar 47 23 42 1 48 24 44 1 49 25 45 1 50 26 30 ar 51 28 29 ar 52 28 31 ar 53 30 46 1 @MOLECULE FOLIC ACID 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1435 0.2833 -0.1909 O.3 1 GLU1 -0.4793 2 O -0.7864 -2.0342 -1.3730 O.2 0 UNK0 -0.2702 3 OXT 1.4959 0.2090 2.0385 O.2 1 GLU1 -0.2489 4 OE1 -4.4544 1.4669 1.1188 O.3 1 GLU1 -0.4806 5 OE2 -5.0559 -0.2024 -0.3246 O.2 1 GLU1 -0.2510 6 O 2.5247 -12.4843 -3.1933 O.2 0 UNK0 -0.2633 7 N -0.5088 -2.1566 0.8845 N.am 1 GLU1 -0.2983 8 N -0.5342 -8.4270 -0.6602 N.pl3 0 UNK0 -0.3382 9 N 1.0379 -11.2138 -1.1925 N.ar 0 UNK0 -0.2400 10 N -0.0642 -14.6875 -1.0854 N.ar 0 UNK0 -0.3109 11 N -0.7772 -12.8627 0.2517 N.ar 0 UNK0 -0.2339 12 N 1.5673 -14.5528 -2.8045 N.ar 0 UNK0 -0.1756 13 N 0.5171 -16.5819 -2.3035 N.pl3 0 UNK0 -0.3289 14 CA -0.5758 -0.7455 1.2810 C.3 1 GLU1 0.1209 15 CB -1.7858 0.0257 0.7010 C.3 1 GLU1 -0.0140 16 CG -3.1446 -0.5485 1.1447 C.3 1 GLU1 0.0470 17 C -0.6219 -2.6909 -0.3456 C.2 0 UNK0 0.2447 18 C -0.5943 -4.1919 -0.3955 C.ar 0 UNK0 0.0368 19 C 0.7692 -0.0404 1.0795 C.2 1 GLU1 0.3253 20 C -0.5264 -7.0296 -0.5453 C.ar 0 UNK0 0.0275 21 C 0.3920 -9.2463 0.1060 C.3 0 UNK0 0.0530 22 C -1.3498 -4.8775 -1.3712 C.ar 0 UNK0 -0.0479 23 C 0.2103 -4.9380 0.4961 C.ar 0 UNK0 -0.0479 24 C -1.3188 -6.2835 -1.4411 C.ar 0 UNK0 -0.0401 25 C 0.2410 -6.3444 0.4253 C.ar 0 UNK0 -0.0401 26 C 0.2600 -10.7237 -0.1985 C.ar 0 UNK0 0.0773 27 CD -4.3169 0.2330 0.5549 C.2 1 GLU1 0.3048 28 C 0.9080 -12.5346 -1.4636 C.ar 0 UNK0 0.1725 29 C 0.0040 -13.3424 -0.7399 C.ar 0 UNK0 0.1644 30 C -0.6436 -11.5431 0.5184 C.ar 0 UNK0 0.0528 31 C 1.7344 -13.1812 -2.5573 C.ar 0 UNK0 0.3021 32 C 0.7141 -15.2338 -2.0958 C.ar 0 UNK0 0.1953 33 HA -0.7228 -0.7698 2.3615 H 1 GLU1 0.0614 34 HB1 -1.7355 0.0737 -0.3869 H 1 GLU1 0.0294 35 HB2 -1.7224 1.0629 1.0344 H 1 GLU1 0.0294 36 HG1 -3.2371 -1.5900 0.8352 H 1 GLU1 0.0378 37 HG2 -3.2235 -0.5373 2.2323 H 1 GLU1 0.0378 38 H -0.3890 -2.8114 1.6432 H 1 GLU1 0.1498 39 H 1.4153 -8.9282 -0.0996 H 0 UNK0 0.0527 40 H 0.2147 -9.0945 1.1714 H 0 UNK0 0.0527 41 H -1.9634 -4.3285 -2.0713 H 0 UNK0 0.0626 42 H 0.8170 -4.4418 1.2397 H 0 UNK0 0.0626 43 H -1.0192 -8.8559 -1.4355 H 0 UNK0 0.1465 44 H -1.9092 -6.7879 -2.1922 H 0 UNK0 0.0636 45 H 0.8644 -6.8797 1.1255 H 0 UNK0 0.0636 46 H -1.2622 -11.1386 1.3061 H 0 UNK0 0.0849 47 H 1.9883 0.7047 -0.2177 H 1 GLU1 0.2951 48 H -0.7194 -15.2373 -0.5499 H 0 UNK0 0.1701 49 HE1 -5.1810 1.9465 0.7520 H 1 GLU1 0.2951 50 H 1.0181 -17.1047 -3.0075 H 0 UNK0 0.1451 51 H -0.1323 -17.1498 -1.7796 H 0 UNK0 0.1451 @BOND 1 1 19 1 2 1 47 1 3 2 17 2 4 3 19 2 5 4 27 1 6 4 49 1 7 5 27 2 8 6 31 2 9 7 17 am 10 7 38 1 11 7 14 1 12 8 20 1 13 8 21 1 14 8 43 1 15 9 26 ar 16 9 28 ar 17 10 29 ar 18 10 32 ar 19 10 48 1 20 11 29 ar 21 11 30 ar 22 12 31 ar 23 12 32 ar 24 13 32 1 25 13 50 1 26 13 51 1 27 14 15 1 28 14 19 1 29 14 33 1 30 15 16 1 31 15 34 1 32 15 35 1 33 16 27 1 34 16 36 1 35 16 37 1 36 17 18 1 37 18 22 ar 38 18 23 ar 39 20 24 ar 40 20 25 ar 41 21 26 1 42 21 39 1 43 21 40 1 44 22 24 ar 45 22 41 1 46 23 25 ar 47 23 42 1 48 24 44 1 49 25 45 1 50 26 30 ar 51 28 29 ar 52 28 31 ar 53 30 46 1 @MOLECULE DIMERCAPROL 14 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0015 2.1145 -0.4493 S.3 1 LIG1 -0.1718 2 C -0.1846 0.3820 0.0632 C.3 1 LIG1 0.0341 3 S -0.4297 -1.2127 2.3305 S.3 1 LIG1 -0.1771 4 O 0.4638 -1.8314 -0.7537 O.3 1 LIG1 -0.3939 5 C 0.1659 0.3215 1.5655 C.3 1 LIG1 0.0044 6 C 0.7396 -0.4502 -0.8507 C.3 1 LIG1 0.0565 7 H -0.4018 1.9327 -1.7100 H 1 LIG1 0.1020 8 H -1.2283 0.1083 -0.0975 H 1 LIG1 0.0440 9 H 0.0035 -0.9331 3.5630 H 1 LIG1 0.1017 10 H 1.0516 -2.2986 -1.3277 H 1 LIG1 0.2094 11 H 1.2408 0.4157 1.7226 H 1 LIG1 0.0385 12 H -0.3076 1.1459 2.1001 H 1 LIG1 0.0385 13 H 0.5979 -0.1666 -1.8943 H 1 LIG1 0.0568 14 H 1.7887 -0.2721 -0.6116 H 1 LIG1 0.0568 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 6 1 5 2 8 1 6 3 5 1 7 3 9 1 8 4 6 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE DIMERCAPROL 14 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0497 1.1519 -0.2193 S.3 1 LIG1 -0.1718 2 C 0.6857 0.7238 0.1294 C.3 1 LIG1 0.0341 3 S -0.1564 -0.8925 2.3019 S.3 1 LIG1 -0.1771 4 O 0.4383 -1.5400 -0.8347 O.3 1 LIG1 -0.3939 5 C 0.9160 0.4138 1.6279 C.3 1 LIG1 0.0044 6 C 1.1989 -0.3490 -0.8566 C.3 1 LIG1 0.0565 7 H -0.8715 1.4154 -1.5167 H 1 LIG1 0.1020 8 H 1.2571 1.6279 -0.0836 H 1 LIG1 0.0440 9 H 0.3198 -0.8371 3.5488 H 1 LIG1 0.1017 10 H 0.8045 -2.1455 -1.4611 H 1 LIG1 0.2094 11 H 1.9557 0.1327 1.7967 H 1 LIG1 0.0385 12 H 0.7410 1.3156 2.2152 H 1 LIG1 0.0385 13 H 1.1782 0.0444 -1.8734 H 1 LIG1 0.0568 14 H 2.2390 -0.5928 -0.6383 H 1 LIG1 0.0568 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 6 1 5 2 8 1 6 3 5 1 7 3 9 1 8 4 6 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE CHLOROQUINE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -8.4161 -0.0902 7.9367 Cl 1 LIG1 -0.0835 2 N 0.7212 1.7027 -0.8643 N.3 1 LIG1 -0.3028 3 N -4.0026 -0.2402 2.7546 N.pl3 1 LIG1 -0.3407 4 N -8.0853 -1.3521 3.0120 N.ar 1 LIG1 -0.2548 5 C -1.9591 0.5024 1.6297 C.3 1 LIG1 -0.0337 6 C -1.1315 0.5464 0.3345 C.3 1 LIG1 -0.0385 7 C -3.1779 -0.4398 1.5680 C.3 1 LIG1 0.0179 8 C 0.0009 1.5878 0.4051 C.3 1 LIG1 -0.0011 9 C -2.7647 -1.9186 1.4406 C.3 1 LIG1 -0.0467 10 C 1.5469 2.9108 -0.8474 C.3 1 LIG1 -0.0040 11 C 1.5327 0.5094 -1.1279 C.3 1 LIG1 -0.0040 12 C -5.3579 -0.6141 2.8305 C.ar 1 LIG1 0.0380 13 C -6.0699 -0.4821 4.0539 C.ar 1 LIG1 0.0213 14 C 2.0356 3.2843 -2.2561 C.3 1 LIG1 -0.0524 15 C 1.0171 -0.1935 -2.3893 C.3 1 LIG1 -0.0524 16 C -6.0565 -1.1226 1.7119 C.ar 1 LIG1 -0.0221 17 C -7.4426 -0.8674 4.0965 C.ar 1 LIG1 0.0741 18 C -5.4482 0.0204 5.2241 C.ar 1 LIG1 -0.0494 19 C -7.4087 -1.4746 1.8553 C.ar 1 LIG1 0.0300 20 C -8.1486 -0.7368 5.3109 C.ar 1 LIG1 -0.0173 21 C -6.1722 0.1417 6.4236 C.ar 1 LIG1 -0.0426 22 C -7.5240 -0.2373 6.4674 C.ar 1 LIG1 0.0430 23 H -1.3158 0.2234 2.4656 H 1 LIG1 0.0283 24 H -2.3098 1.5134 1.8429 H 1 LIG1 0.0283 25 H -1.7869 0.7833 -0.5046 H 1 LIG1 0.0278 26 H -0.7173 -0.4410 0.1359 H 1 LIG1 0.0278 27 H -3.7597 -0.1528 0.6924 H 1 LIG1 0.0495 28 H 0.6945 1.3567 1.2152 H 1 LIG1 0.0426 29 H -0.4494 2.5516 0.6462 H 1 LIG1 0.0426 30 H -3.5478 0.1056 3.5866 H 1 LIG1 0.1464 31 H -2.1242 -2.2227 2.2690 H 1 LIG1 0.0247 32 H -3.6306 -2.5804 1.4372 H 1 LIG1 0.0247 33 H -2.2229 -2.1060 0.5143 H 1 LIG1 0.0247 34 H 0.9557 3.7477 -0.4734 H 1 LIG1 0.0424 35 H 2.3867 2.7905 -0.1611 H 1 LIG1 0.0424 36 H 2.5846 0.7634 -1.2626 H 1 LIG1 0.0424 37 H 1.5111 -0.1824 -0.2849 H 1 LIG1 0.0424 38 H 2.5822 4.2270 -2.2329 H 1 LIG1 0.0242 39 H 2.7039 2.5326 -2.6756 H 1 LIG1 0.0242 40 H 1.1969 3.4069 -2.9421 H 1 LIG1 0.0242 41 H 1.6082 -1.0839 -2.6034 H 1 LIG1 0.0242 42 H -0.0217 -0.5047 -2.2766 H 1 LIG1 0.0242 43 H 1.0777 0.4615 -3.2589 H 1 LIG1 0.0242 44 H -5.5871 -1.2532 0.7495 H 1 LIG1 0.0651 45 H -4.4113 0.3202 5.2240 H 1 LIG1 0.0625 46 H -7.9633 -1.8665 1.0155 H 1 LIG1 0.0830 47 H -9.1886 -1.0255 5.3548 H 1 LIG1 0.0653 48 H -5.6888 0.5259 7.3101 H 1 LIG1 0.0632 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 3 30 1 8 4 17 ar 9 4 19 ar 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 14 1 25 10 34 1 26 10 35 1 27 11 15 1 28 11 36 1 29 11 37 1 30 12 13 ar 31 12 16 ar 32 13 17 ar 33 13 18 ar 34 14 38 1 35 14 39 1 36 14 40 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 19 ar 41 16 44 1 42 17 20 ar 43 18 21 ar 44 18 45 1 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 22 ar 49 21 48 1 @MOLECULE CHLOROQUINE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -8.1793 -0.2422 7.9751 Cl 1 LIG1 -0.0835 2 N 0.7374 1.3095 -0.8600 N.3 1 LIG1 -0.3028 3 N -3.5261 -1.1216 3.0948 N.pl3 1 LIG1 -0.3407 4 N -7.4706 0.4425 2.9785 N.ar 1 LIG1 -0.2548 5 C -2.1139 0.1174 1.4327 C.3 1 LIG1 -0.0337 6 C -0.8765 0.0265 0.5252 C.3 1 LIG1 -0.0385 7 C -2.5767 -1.2487 1.9894 C.3 1 LIG1 0.0179 8 C -0.3890 1.4148 0.0716 C.3 1 LIG1 -0.0011 9 C -3.0268 -2.2762 0.9320 C.3 1 LIG1 -0.0467 10 C 0.8300 2.5245 -1.6739 C.3 1 LIG1 -0.0040 11 C 1.9839 1.1108 -0.1154 C.3 1 LIG1 -0.0040 12 C -4.8338 -0.5983 3.0332 C.ar 1 LIG1 0.0380 13 C -5.6166 -0.5209 4.2191 C.ar 1 LIG1 0.0213 14 C -0.1805 2.5047 -2.8318 C.3 1 LIG1 -0.0524 15 C 3.0716 0.4779 -0.9974 C.3 1 LIG1 -0.0524 16 C -5.4200 -0.1387 1.8323 C.ar 1 LIG1 -0.0221 17 C -6.9383 0.0106 4.1416 C.ar 1 LIG1 0.0741 18 C -5.1143 -0.9581 5.4708 C.ar 1 LIG1 -0.0494 19 C -6.7294 0.3680 1.8586 C.ar 1 LIG1 0.0300 20 C -7.7130 0.0869 5.3183 C.ar 1 LIG1 -0.0173 21 C -5.9047 -0.8724 6.6307 C.ar 1 LIG1 -0.0426 22 C -7.2059 -0.3493 6.5548 C.ar 1 LIG1 0.0430 23 H -1.8734 0.7711 2.2724 H 1 LIG1 0.0283 24 H -2.9122 0.6159 0.8872 H 1 LIG1 0.0283 25 H -1.1121 -0.5684 -0.3575 H 1 LIG1 0.0278 26 H -0.0882 -0.5069 1.0551 H 1 LIG1 0.0278 27 H -1.6989 -1.6870 2.4655 H 1 LIG1 0.0495 28 H -0.1190 2.0370 0.9267 H 1 LIG1 0.0426 29 H -1.2300 1.9124 -0.4095 H 1 LIG1 0.0426 30 H -3.1954 -1.4289 3.9975 H 1 LIG1 0.1464 31 H -3.8524 -1.9263 0.3164 H 1 LIG1 0.0247 32 H -2.2088 -2.5272 0.2572 H 1 LIG1 0.0247 33 H -3.3411 -3.2067 1.4057 H 1 LIG1 0.0247 34 H 0.6977 3.4123 -1.0535 H 1 LIG1 0.0424 35 H 1.8219 2.6087 -2.1158 H 1 LIG1 0.0424 36 H 2.3276 2.0531 0.3143 H 1 LIG1 0.0424 37 H 1.8202 0.4376 0.7249 H 1 LIG1 0.0424 38 H -0.0413 3.3754 -3.4725 H 1 LIG1 0.0242 39 H -0.0478 1.6172 -3.4513 H 1 LIG1 0.0242 40 H -1.2137 2.5207 -2.4872 H 1 LIG1 0.0242 41 H 3.9622 0.2626 -0.4070 H 1 LIG1 0.0242 42 H 2.7278 -0.4634 -1.4273 H 1 LIG1 0.0242 43 H 3.3778 1.1278 -1.8163 H 1 LIG1 0.0242 44 H -4.9043 -0.1598 0.8884 H 1 LIG1 0.0651 45 H -4.1194 -1.3653 5.5665 H 1 LIG1 0.0625 46 H -7.1956 0.7242 0.9518 H 1 LIG1 0.0830 47 H -8.7149 0.4878 5.2699 H 1 LIG1 0.0653 48 H -5.5112 -1.2088 7.5789 H 1 LIG1 0.0632 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 3 30 1 8 4 17 ar 9 4 19 ar 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 14 1 25 10 34 1 26 10 35 1 27 11 15 1 28 11 36 1 29 11 37 1 30 12 13 ar 31 12 16 ar 32 13 17 ar 33 13 18 ar 34 14 38 1 35 14 39 1 36 14 40 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 19 ar 41 16 44 1 42 17 20 ar 43 18 21 ar 44 18 45 1 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 22 ar 49 21 48 1 @MOLECULE MEPHENYTOIN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.2314 -1.0460 0.1029 O.2 1 LIG1 -0.2724 2 O 1.5016 3.4362 0.1786 O.2 1 LIG1 -0.2522 3 N 0.0815 1.6564 0.0557 N.am 1 LIG1 -0.2811 4 N 2.2145 1.2515 0.1281 N.am 1 LIG1 -0.2271 5 C 0.1274 0.2048 0.0141 C.3 1 LIG1 0.1376 6 C -0.4342 -0.2775 -1.3575 C.3 1 LIG1 -0.0216 7 C 1.6494 0.0390 0.0742 C.2 1 LIG1 0.2508 8 C -0.5577 -0.3824 1.2696 C.ar 1 LIG1 -0.0153 9 C 1.2910 2.2260 0.1235 C.2 1 LIG1 0.3094 10 C -0.2611 -1.7726 -1.6920 C.3 1 LIG1 -0.0626 11 C -0.0056 -0.1660 2.5589 C.ar 1 LIG1 -0.0561 12 C -1.7834 -1.0891 1.1847 C.ar 1 LIG1 -0.0561 13 C 3.6553 1.4818 0.2208 C.3 1 LIG1 0.0124 14 C -0.6325 -0.6710 3.7138 C.ar 1 LIG1 -0.0614 15 C -2.4115 -1.5950 2.3392 C.ar 1 LIG1 -0.0614 16 C -1.8348 -1.3910 3.6049 C.ar 1 LIG1 -0.0617 17 H -1.4890 -0.0118 -1.4317 H 1 LIG1 0.0291 18 H 0.0468 0.2872 -2.1583 H 1 LIG1 0.0291 19 H -0.7853 2.1737 0.0486 H 1 LIG1 0.1516 20 H -0.7904 -2.0193 -2.6124 H 1 LIG1 0.0231 21 H 0.7858 -2.0304 -1.8498 H 1 LIG1 0.0231 22 H -0.6456 -2.4249 -0.9095 H 1 LIG1 0.0231 23 H 0.9094 0.3948 2.6795 H 1 LIG1 0.0621 24 H -2.2722 -1.2546 0.2378 H 1 LIG1 0.0621 25 H 4.2183 0.7080 -0.3032 H 1 LIG1 0.0434 26 H 3.9387 2.4403 -0.2165 H 1 LIG1 0.0434 27 H 3.9682 1.4801 1.2654 H 1 LIG1 0.0434 28 H -0.1914 -0.5012 4.6850 H 1 LIG1 0.0618 29 H -3.3419 -2.1366 2.2526 H 1 LIG1 0.0618 30 H -2.3179 -1.7777 4.4902 H 1 LIG1 0.0618 @BOND 1 1 7 2 2 2 9 2 3 3 5 1 4 3 9 am 5 3 19 1 6 4 7 am 7 4 9 am 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 10 1 13 6 17 1 14 6 18 1 15 8 11 ar 16 8 12 ar 17 10 20 1 18 10 21 1 19 10 22 1 20 11 14 ar 21 11 23 1 22 12 15 ar 23 12 24 1 24 13 25 1 25 13 26 1 26 13 27 1 27 14 16 ar 28 14 28 1 29 15 16 ar 30 15 29 1 31 16 30 1 @MOLECULE MEPHENYTOIN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9958 2.2595 1.1341 O.2 1 LIG1 -0.2724 2 O 3.4464 -0.8645 -1.0709 O.2 1 LIG1 -0.2522 3 N 1.2110 -0.6778 -0.6645 N.am 1 LIG1 -0.2811 4 N 2.5203 0.8561 0.1395 N.am 1 LIG1 -0.2271 5 C 0.2838 0.1898 0.0469 C.3 1 LIG1 0.1376 6 C -0.7390 0.7987 -0.9459 C.3 1 LIG1 -0.0216 7 C 1.2936 1.2351 0.5182 C.2 1 LIG1 0.2508 8 C -0.3837 -0.4816 1.2617 C.ar 1 LIG1 -0.0153 9 C 2.4856 -0.2813 -0.5722 C.2 1 LIG1 0.3094 10 C -1.7102 -0.2265 -1.5525 C.3 1 LIG1 -0.0626 11 C -1.2930 0.2512 2.0620 C.ar 1 LIG1 -0.0561 12 C -0.1219 -1.8320 1.6034 C.ar 1 LIG1 -0.0561 13 C 3.7384 1.6135 0.4224 C.3 1 LIG1 0.0124 14 C -1.9206 -0.3440 3.1729 C.ar 1 LIG1 -0.0614 15 C -0.7498 -2.4274 2.7145 C.ar 1 LIG1 -0.0614 16 C -1.6495 -1.6846 3.5002 C.ar 1 LIG1 -0.0617 17 H -1.3196 1.5810 -0.4561 H 1 LIG1 0.0291 18 H -0.2098 1.2978 -1.7596 H 1 LIG1 0.0291 19 H 0.9121 -1.5068 -1.1568 H 1 LIG1 0.1516 20 H -2.3958 0.2578 -2.2481 H 1 LIG1 0.0231 21 H -1.1788 -1.0036 -2.1019 H 1 LIG1 0.0231 22 H -2.3118 -0.7111 -0.7832 H 1 LIG1 0.0231 23 H -1.5133 1.2829 1.8308 H 1 LIG1 0.0621 24 H 0.5613 -2.4339 1.0236 H 1 LIG1 0.0621 25 H 4.6091 0.9601 0.4953 H 1 LIG1 0.0434 26 H 3.9232 2.3371 -0.3721 H 1 LIG1 0.0434 27 H 3.6621 2.1571 1.3653 H 1 LIG1 0.0434 28 H -2.6103 0.2297 3.7743 H 1 LIG1 0.0618 29 H -0.5404 -3.4573 2.9637 H 1 LIG1 0.0618 30 H -2.1304 -2.1422 4.3522 H 1 LIG1 0.0618 @BOND 1 1 7 2 2 2 9 2 3 3 5 1 4 3 9 am 5 3 19 1 6 4 7 am 7 4 9 am 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 10 1 13 6 17 1 14 6 18 1 15 8 11 ar 16 8 12 ar 17 10 20 1 18 10 21 1 19 10 22 1 20 11 14 ar 21 11 23 1 22 12 15 ar 23 12 24 1 24 13 25 1 25 13 26 1 26 13 27 1 27 14 16 ar 28 14 28 1 29 15 16 ar 30 15 29 1 31 16 30 1 @MOLECULE METHADONE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.2590 0.0244 -0.1622 O.2 1 LIG1 -0.2961 2 N 1.0464 -0.1272 -0.7022 N.3 1 LIG1 -0.3056 3 C -1.9601 0.6599 1.8120 C.3 1 LIG1 0.0800 4 C -0.7148 0.0237 1.0672 C.3 1 LIG1 -0.0171 5 C -0.3092 0.3919 -0.4067 C.3 1 LIG1 0.0085 6 C -2.1565 -0.0641 3.1779 C.ar 1 LIG1 -0.0297 7 C -1.6860 2.1767 2.0414 C.ar 1 LIG1 -0.0297 8 C -3.2710 0.4007 1.0095 C.2 1 LIG1 0.1478 9 C -0.3928 1.9018 -0.7276 C.3 1 LIG1 -0.0494 10 C -4.6123 0.6131 1.7327 C.3 1 LIG1 0.0042 11 C -2.3875 0.6528 4.3836 C.ar 1 LIG1 -0.0573 12 C -2.5654 3.2088 1.6122 C.ar 1 LIG1 -0.0573 13 C -2.1796 -1.4828 3.2514 C.ar 1 LIG1 -0.0573 14 C -0.4983 2.5675 2.7130 C.ar 1 LIG1 -0.0573 15 C 1.4659 0.1223 -2.0813 C.3 1 LIG1 -0.0128 16 C 1.1502 -1.5733 -0.5054 C.3 1 LIG1 -0.0128 17 C -5.7852 0.8859 0.7790 C.3 1 LIG1 -0.0585 18 C -2.5837 -0.0148 5.6076 C.ar 1 LIG1 -0.0615 19 C -2.2644 4.5649 1.8428 C.ar 1 LIG1 -0.0615 20 C -2.3764 -2.1518 4.4745 C.ar 1 LIG1 -0.0615 21 C -0.1974 3.9227 2.9451 C.ar 1 LIG1 -0.0615 22 C -2.5717 -1.4187 5.6567 C.ar 1 LIG1 -0.0617 23 C -1.0805 4.9245 2.5090 C.ar 1 LIG1 -0.0617 24 H -0.8880 -1.0469 1.0250 H 1 LIG1 0.0296 25 H 0.1638 0.1316 1.7026 H 1 LIG1 0.0296 26 H -0.9919 -0.1155 -1.0884 H 1 LIG1 0.0460 27 H 0.2826 2.4877 -0.1038 H 1 LIG1 0.0245 28 H -0.1734 2.1299 -1.7688 H 1 LIG1 0.0245 29 H -1.4050 2.2721 -0.5886 H 1 LIG1 0.0245 30 H -4.8283 -0.2770 2.3236 H 1 LIG1 0.0339 31 H -4.5158 1.4370 2.4393 H 1 LIG1 0.0339 32 H -2.4312 1.7307 4.4015 H 1 LIG1 0.0621 33 H -3.4812 2.9974 1.0837 H 1 LIG1 0.0621 34 H -2.0694 -2.0917 2.3682 H 1 LIG1 0.0621 35 H 0.1945 1.8232 3.0750 H 1 LIG1 0.0621 36 H 2.4163 -0.3682 -2.2953 H 1 LIG1 0.0391 37 H 0.7276 -0.2476 -2.7943 H 1 LIG1 0.0391 38 H 1.6337 1.1818 -2.2680 H 1 LIG1 0.0391 39 H 0.3981 -2.1076 -1.0877 H 1 LIG1 0.0391 40 H 2.1327 -1.9387 -0.8071 H 1 LIG1 0.0391 41 H 1.0399 -1.8497 0.5424 H 1 LIG1 0.0391 42 H -6.7013 1.0683 1.3407 H 1 LIG1 0.0234 43 H -5.5976 1.7633 0.1591 H 1 LIG1 0.0234 44 H -5.9686 0.0378 0.1183 H 1 LIG1 0.0234 45 H -2.7507 0.5541 6.5103 H 1 LIG1 0.0618 46 H -2.9448 5.3322 1.5036 H 1 LIG1 0.0618 47 H -2.3860 -3.2314 4.5026 H 1 LIG1 0.0618 48 H 0.7122 4.1924 3.4614 H 1 LIG1 0.0618 49 H -2.7252 -1.9311 6.5951 H 1 LIG1 0.0618 50 H -0.8511 5.9651 2.6853 H 1 LIG1 0.0618 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 9 1 13 5 26 1 14 6 11 ar 15 6 13 ar 16 7 12 ar 17 7 14 ar 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 ar 26 11 32 1 27 12 19 ar 28 12 33 1 29 13 20 ar 30 13 34 1 31 14 21 ar 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 23 ar 49 21 48 1 50 22 49 1 51 23 50 1 @MOLECULE METHADONE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.7561 0.2314 0.0661 O.2 1 LIG1 -0.2961 2 N 0.6714 -0.2951 -0.9651 N.3 1 LIG1 -0.3056 3 C -2.0654 0.5985 1.7929 C.3 1 LIG1 0.0800 4 C -1.0864 -0.1761 0.8280 C.3 1 LIG1 -0.0171 5 C -0.2811 0.6019 -0.2707 C.3 1 LIG1 0.0085 6 C -2.2727 -0.2159 3.0985 C.ar 1 LIG1 -0.0297 7 C -1.4218 1.9791 2.0960 C.ar 1 LIG1 -0.0297 8 C -3.4918 0.7007 1.1737 C.2 1 LIG1 0.1478 9 C -1.2166 1.2773 -1.3024 C.3 1 LIG1 -0.0494 10 C -4.6045 1.3464 2.0160 C.3 1 LIG1 0.0042 11 C -2.4935 0.4300 4.3433 C.ar 1 LIG1 -0.0573 12 C -1.9410 3.2090 1.6112 C.ar 1 LIG1 -0.0573 13 C -2.3069 -1.6341 3.0754 C.ar 1 LIG1 -0.0573 14 C -0.2222 2.0197 2.8504 C.ar 1 LIG1 -0.0573 15 C 1.4443 0.3968 -1.9970 C.3 1 LIG1 -0.0128 16 C 1.6557 -0.8897 -0.0604 C.3 1 LIG1 -0.0128 17 C -5.7489 1.9251 1.1708 C.3 1 LIG1 -0.0585 18 C -2.7042 -0.3111 5.5215 C.ar 1 LIG1 -0.0615 19 C -1.2980 4.4290 1.8954 C.ar 1 LIG1 -0.0615 20 C -2.5176 -2.3763 4.2533 C.ar 1 LIG1 -0.0615 21 C 0.4213 3.2386 3.1353 C.ar 1 LIG1 -0.0615 22 C -2.7120 -1.7160 5.4790 C.ar 1 LIG1 -0.0617 23 C -0.1184 4.4464 2.6602 C.ar 1 LIG1 -0.0617 24 H -1.5759 -1.0347 0.3664 H 1 LIG1 0.0296 25 H -0.3483 -0.6031 1.5025 H 1 LIG1 0.0296 26 H 0.3087 1.3843 0.2075 H 1 LIG1 0.0460 27 H -1.7501 0.5382 -1.9008 H 1 LIG1 0.0245 28 H -1.9576 1.9122 -0.8249 H 1 LIG1 0.0245 29 H -0.6836 1.9433 -1.9792 H 1 LIG1 0.0245 30 H -5.0022 0.5908 2.6936 H 1 LIG1 0.0339 31 H -4.1813 2.1307 2.6422 H 1 LIG1 0.0339 32 H -2.5120 1.5075 4.4115 H 1 LIG1 0.0621 33 H -2.8329 3.2479 1.0051 H 1 LIG1 0.0621 34 H -2.1802 -2.1788 2.1527 H 1 LIG1 0.0621 35 H 0.2145 1.1029 3.2189 H 1 LIG1 0.0621 36 H 2.2024 -0.2604 -2.4251 H 1 LIG1 0.0391 37 H 0.8185 0.7065 -2.8327 H 1 LIG1 0.0391 38 H 1.9490 1.2756 -1.5928 H 1 LIG1 0.0391 39 H 2.4187 -1.4362 -0.6163 H 1 LIG1 0.0391 40 H 2.1569 -0.1276 0.5381 H 1 LIG1 0.0391 41 H 1.2051 -1.6213 0.6081 H 1 LIG1 0.0391 42 H -6.4907 2.4061 1.8082 H 1 LIG1 0.0234 43 H -5.3831 2.6735 0.4668 H 1 LIG1 0.0234 44 H -6.2595 1.1470 0.6024 H 1 LIG1 0.0234 45 H -2.8653 0.2009 6.4588 H 1 LIG1 0.0618 46 H -1.7095 5.3544 1.5201 H 1 LIG1 0.0618 47 H -2.5353 -3.4556 4.2141 H 1 LIG1 0.0618 48 H 1.3316 3.2454 3.7166 H 1 LIG1 0.0618 49 H -2.8755 -2.2854 6.3821 H 1 LIG1 0.0618 50 H 0.3745 5.3829 2.8761 H 1 LIG1 0.0618 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 9 1 13 5 26 1 14 6 11 ar 15 6 13 ar 16 7 12 ar 17 7 14 ar 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 ar 26 11 32 1 27 12 19 ar 28 12 33 1 29 13 20 ar 30 13 34 1 31 14 21 ar 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 23 ar 49 21 48 1 50 22 49 1 51 23 50 1 @MOLECULE DIMERCAPROL 14 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.1336 2.2312 0.4881 S.3 1 LIG1 -0.1718 2 C -0.0701 0.4351 0.2151 C.3 1 LIG1 0.0341 3 S -0.1574 -1.5859 -1.6691 S.3 1 LIG1 -0.1771 4 O 2.3331 0.3173 0.7071 O.3 1 LIG1 -0.3939 5 C 0.0656 0.1765 -1.2985 C.3 1 LIG1 0.0044 6 C 1.0584 -0.1709 1.0777 C.3 1 LIG1 0.0565 7 H -0.2755 2.1669 1.8148 H 1 LIG1 0.1020 8 H -1.0244 0.0327 0.5568 H 1 LIG1 0.0440 9 H -0.0011 -1.4722 -2.9911 H 1 LIG1 0.1017 10 H 2.9833 -0.0805 1.2659 H 1 LIG1 0.2094 11 H -0.6949 0.7319 -1.8483 H 1 LIG1 0.0385 12 H 1.0353 0.5063 -1.6724 H 1 LIG1 0.0385 13 H 0.8905 0.0572 2.1308 H 1 LIG1 0.0568 14 H 1.0641 -1.2577 0.9943 H 1 LIG1 0.0568 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 6 1 5 2 8 1 6 3 5 1 7 3 9 1 8 4 6 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE DIMERCAPROL 14 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.1396 0.7055 0.6221 S.3 1 LIG1 -0.1718 2 C 0.5429 1.0640 0.0244 C.3 1 LIG1 0.0341 3 S 0.2634 -0.9510 -1.9512 S.3 1 LIG1 -0.1771 4 O 1.4710 -0.9738 1.0741 O.3 1 LIG1 -0.3939 5 C 0.7009 0.7520 -1.4830 C.3 1 LIG1 0.0044 6 C 1.6047 0.4276 0.9486 C.3 1 LIG1 0.0565 7 H -0.9409 1.1392 1.8698 H 1 LIG1 0.1020 8 H 0.6636 2.1432 0.1241 H 1 LIG1 0.0440 9 H 0.5038 -0.8048 -3.2571 H 1 LIG1 0.1017 10 H 2.1464 -1.2925 1.6530 H 1 LIG1 0.2094 11 H 0.0646 1.4233 -2.0602 H 1 LIG1 0.0385 12 H 1.7251 0.9485 -1.8007 H 1 LIG1 0.0385 13 H 2.6062 0.6529 0.5809 H 1 LIG1 0.0568 14 H 1.5342 0.8626 1.9460 H 1 LIG1 0.0568 @BOND 1 1 2 1 2 1 7 1 3 2 5 1 4 2 6 1 5 2 8 1 6 3 5 1 7 3 9 1 8 4 6 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE ISOPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9154 1.6818 0.5479 C.ar 1 LIG1 -0.0109 2 C 1.3224 0.4204 1.0263 C.ar 1 LIG1 0.1586 3 C 0.6457 1.8767 -0.8246 C.ar 1 LIG1 -0.0143 4 C 1.4621 -0.6607 0.1265 C.ar 1 LIG1 0.1582 5 C 0.7915 0.7947 -1.7180 C.ar 1 LIG1 -0.0524 6 C 1.1969 -0.4674 -1.2435 C.ar 1 LIG1 -0.0162 7 C 0.2123 3.2396 -1.3434 C.3 1 LIG1 0.0927 8 O 1.8507 -1.8983 0.5563 O.3 1 LIG1 -0.5033 9 O 1.5773 0.2720 2.3606 O.3 1 LIG1 -0.5033 10 O -0.8737 3.7524 -0.5969 O.3 1 LIG1 -0.3859 11 C 1.3743 4.2485 -1.2905 C.3 1 LIG1 0.0263 12 N 1.0515 5.4788 -2.0155 N.3 1 LIG1 -0.3110 13 C 2.1500 6.4390 -2.1489 C.3 1 LIG1 0.0021 14 C 1.7157 7.5886 -3.0676 C.3 1 LIG1 -0.0499 15 C 2.6195 6.9736 -0.7845 C.3 1 LIG1 -0.0499 16 H 0.8130 2.5041 1.2409 H 1 LIG1 0.0659 17 H 0.5928 0.9266 -2.7716 H 1 LIG1 0.0622 18 H 1.3036 -1.2902 -1.9352 H 1 LIG1 0.0655 19 H -0.1242 3.1253 -2.3750 H 1 LIG1 0.0656 20 H 1.9772 -1.9671 1.4882 H 1 LIG1 0.2923 21 H 1.8742 -0.5879 2.6089 H 1 LIG1 0.2923 22 H -0.5693 3.9554 0.2739 H 1 LIG1 0.2103 23 H 1.6353 4.4607 -0.2537 H 1 LIG1 0.0453 24 H 2.2534 3.7902 -1.7455 H 1 LIG1 0.0453 25 H 0.6833 5.2489 -2.9331 H 1 LIG1 0.1223 26 H 2.9959 5.9432 -2.6269 H 1 LIG1 0.0455 27 H 2.5290 8.2991 -3.2181 H 1 LIG1 0.0245 28 H 1.4193 7.2188 -4.0498 H 1 LIG1 0.0245 29 H 0.8705 8.1354 -2.6478 H 1 LIG1 0.0245 30 H 3.3843 7.7404 -0.9104 H 1 LIG1 0.0245 31 H 1.7945 7.4192 -0.2275 H 1 LIG1 0.0245 32 H 3.0578 6.1894 -0.1677 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 16 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 8 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 10 1 14 7 11 1 15 7 19 1 16 8 20 1 17 9 21 1 18 10 22 1 19 11 12 1 20 11 23 1 21 11 24 1 22 12 13 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE ISOPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1160 0.8973 -1.1478 C.ar 1 LIG1 -0.0109 2 C 0.5956 -0.2269 -0.4759 C.ar 1 LIG1 0.1586 3 C 1.6886 1.9644 -0.4237 C.ar 1 LIG1 -0.0143 4 C 0.6471 -0.2885 0.9354 C.ar 1 LIG1 0.1582 5 C 1.7317 1.8998 0.9859 C.ar 1 LIG1 -0.0524 6 C 1.2141 0.7779 1.6606 C.ar 1 LIG1 -0.0162 7 C 2.2397 3.1748 -1.1622 C.3 1 LIG1 0.0927 8 O 0.1574 -1.3659 1.6186 O.3 1 LIG1 -0.5033 9 O 0.0457 -1.2388 -1.2114 O.3 1 LIG1 -0.5033 10 O 3.5157 3.5420 -0.6735 O.3 1 LIG1 -0.3859 11 C 1.2993 4.3837 -1.0214 C.3 1 LIG1 0.0263 12 N 1.6942 5.4659 -1.9236 N.3 1 LIG1 -0.3110 13 C 0.9468 6.7165 -1.7696 C.3 1 LIG1 0.0021 14 C 1.5786 7.8019 -2.6510 C.3 1 LIG1 -0.0499 15 C -0.5465 6.5422 -2.0977 C.3 1 LIG1 -0.0499 16 H 1.0715 0.9388 -2.2265 H 1 LIG1 0.0659 17 H 2.1616 2.7117 1.5544 H 1 LIG1 0.0622 18 H 1.2537 0.7367 2.7393 H 1 LIG1 0.0655 19 H 2.3485 2.9195 -2.2175 H 1 LIG1 0.0656 20 H -0.1651 -2.0627 1.0711 H 1 LIG1 0.2923 21 H -0.3261 -1.9375 -0.6987 H 1 LIG1 0.2923 22 H 4.1101 2.8227 -0.8236 H 1 LIG1 0.2103 23 H 0.2836 4.0649 -1.2557 H 1 LIG1 0.0453 24 H 1.2897 4.7299 0.0131 H 1 LIG1 0.0453 25 H 2.6869 5.6450 -1.8043 H 1 LIG1 0.1223 26 H 1.0285 7.0504 -0.7343 H 1 LIG1 0.0455 27 H 1.0672 8.7566 -2.5248 H 1 LIG1 0.0245 28 H 2.6273 7.9569 -2.3955 H 1 LIG1 0.0245 29 H 1.5283 7.5353 -3.7074 H 1 LIG1 0.0245 30 H -1.0690 7.4979 -2.0472 H 1 LIG1 0.0245 31 H -0.6882 6.1414 -3.1020 H 1 LIG1 0.0245 32 H -1.0431 5.8737 -1.3948 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 16 1 4 2 4 ar 5 2 9 1 6 3 5 ar 7 3 7 1 8 4 6 ar 9 4 8 1 10 5 6 ar 11 5 17 1 12 6 18 1 13 7 10 1 14 7 11 1 15 7 19 1 16 8 20 1 17 9 21 1 18 10 22 1 19 11 12 1 20 11 23 1 21 11 24 1 22 12 13 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE ISOPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0809 1.4546 0.1647 C.ar 1 LIG1 -0.0109 2 C 0.1128 0.0464 0.1220 C.ar 1 LIG1 0.1586 3 C 1.2752 2.2025 0.0892 C.ar 1 LIG1 -0.0143 4 C 1.3508 -0.6252 0.0021 C.ar 1 LIG1 0.1582 5 C 2.5089 1.5257 -0.0255 C.ar 1 LIG1 -0.0524 6 N 1.5069 5.6799 1.6314 N.3 1 LIG1 -0.3110 7 C 2.5447 0.1190 -0.0695 C.ar 1 LIG1 -0.0162 8 C 1.7871 4.2526 1.4733 C.3 1 LIG1 0.0263 9 C 1.2253 3.7220 0.1430 C.3 1 LIG1 0.0927 10 O -1.0645 -0.6429 0.2008 O.3 1 LIG1 -0.5033 11 O 1.4183 -1.9892 -0.0469 O.3 1 LIG1 -0.5033 12 O 1.9598 4.3006 -0.9187 O.3 1 LIG1 -0.3859 13 C 2.1297 6.3189 2.7934 C.3 1 LIG1 0.0021 14 C 1.8870 7.8328 2.7362 C.3 1 LIG1 -0.0499 15 C 1.6190 5.7298 4.1201 C.3 1 LIG1 -0.0499 16 H -0.8689 1.9612 0.2576 H 1 LIG1 0.0659 17 H 3.4335 2.0813 -0.0787 H 1 LIG1 0.0622 18 H 1.7785 6.1687 0.7835 H 1 LIG1 0.1223 19 H 3.4933 -0.3900 -0.1590 H 1 LIG1 0.0655 20 H 1.3274 3.6984 2.2918 H 1 LIG1 0.0453 21 H 2.8598 4.0627 1.5296 H 1 LIG1 0.0453 22 H 0.1866 4.0389 0.0358 H 1 LIG1 0.0656 23 H -0.9694 -1.5811 0.2015 H 1 LIG1 0.2923 24 H 0.5812 -2.4232 -0.0328 H 1 LIG1 0.2923 25 H 2.8674 4.0568 -0.8232 H 1 LIG1 0.2103 26 H 3.2080 6.1608 2.7467 H 1 LIG1 0.0455 27 H 2.3756 8.3401 3.5685 H 1 LIG1 0.0245 28 H 2.2826 8.2615 1.8148 H 1 LIG1 0.0245 29 H 0.8228 8.0669 2.7832 H 1 LIG1 0.0245 30 H 2.0406 6.2661 4.9707 H 1 LIG1 0.0245 31 H 0.5330 5.7978 4.1927 H 1 LIG1 0.0245 32 H 1.8996 4.6832 4.2363 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 16 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 9 1 8 4 11 1 9 4 7 ar 10 5 7 ar 11 5 17 1 12 6 8 1 13 6 13 1 14 6 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 12 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE ISOPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3419 1.5723 0.2137 C.ar 1 LIG1 -0.0109 2 C 0.1826 0.1723 0.2078 C.ar 1 LIG1 0.1586 3 C 1.6213 2.1504 0.0614 C.ar 1 LIG1 -0.0143 4 C 1.3121 -0.6623 0.0476 C.ar 1 LIG1 0.1582 5 C 2.7450 1.3118 -0.0928 C.ar 1 LIG1 -0.0524 6 N 2.0657 5.6150 1.5866 N.3 1 LIG1 -0.3110 7 C 2.5897 -0.0875 -0.1005 C.ar 1 LIG1 -0.0162 8 C 1.6139 4.2246 1.4963 C.3 1 LIG1 0.0263 9 C 1.7949 3.6616 0.0749 C.3 1 LIG1 0.0927 10 O -1.0707 -0.3502 0.3613 O.3 1 LIG1 -0.5033 11 O 1.1941 -2.0237 0.0319 O.3 1 LIG1 -0.5033 12 O 0.8638 4.2911 -0.7836 O.3 1 LIG1 -0.3859 13 C 2.0625 6.1925 2.9331 C.3 1 LIG1 0.0021 14 C 2.7160 7.5802 2.8958 C.3 1 LIG1 -0.0499 15 C 0.6446 6.2689 3.5260 C.3 1 LIG1 -0.0499 16 H -0.5240 2.2065 0.3384 H 1 LIG1 0.0659 17 H 3.7317 1.7370 -0.2056 H 1 LIG1 0.0622 18 H 2.9910 5.7013 1.1790 H 1 LIG1 0.1223 19 H 3.4560 -0.7215 -0.2212 H 1 LIG1 0.0655 20 H 0.5725 4.1266 1.8031 H 1 LIG1 0.0453 21 H 2.2010 3.6187 2.1878 H 1 LIG1 0.0453 22 H 2.7959 3.9001 -0.2878 H 1 LIG1 0.0656 23 H -1.1016 -1.2923 0.3876 H 1 LIG1 0.2923 24 H 0.3082 -2.3403 0.0961 H 1 LIG1 0.2923 25 H 1.0268 3.9990 -1.6672 H 1 LIG1 0.2103 26 H 2.6693 5.5653 3.5875 H 1 LIG1 0.0455 27 H 2.7643 8.0180 3.8933 H 1 LIG1 0.0245 28 H 3.7357 7.5264 2.5131 H 1 LIG1 0.0245 29 H 2.1562 8.2662 2.2589 H 1 LIG1 0.0245 30 H 0.6552 6.7697 4.4944 H 1 LIG1 0.0245 31 H -0.0287 6.8262 2.8737 H 1 LIG1 0.0245 32 H 0.2157 5.2802 3.6869 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 16 1 4 2 4 ar 5 2 10 1 6 3 5 ar 7 3 9 1 8 4 11 1 9 4 7 ar 10 5 7 ar 11 5 17 1 12 6 8 1 13 6 13 1 14 6 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 12 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE DOXYLAMINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0054 1.3557 1.3717 C.3 1 LIG1 0.1332 2 C 0.9187 0.3658 2.1129 C.ar 1 LIG1 0.0771 3 N 1.6960 -0.4321 1.3396 N.ar 1 LIG1 -0.2566 4 C 0.8538 2.1603 0.3640 C.ar 1 LIG1 -0.0103 5 O -0.6513 2.1999 2.3352 O.3 1 LIG1 -0.3616 6 N -2.6852 4.9890 0.7216 N.3 1 LIG1 -0.3062 7 C -1.0653 3.5345 2.0234 C.3 1 LIG1 0.0620 8 C -1.1217 0.5137 0.7227 C.3 1 LIG1 -0.0259 9 C 2.5140 -1.3192 1.9433 C.ar 1 LIG1 0.0280 10 C -2.1857 3.6367 0.9706 C.3 1 LIG1 0.0218 11 C 0.9350 0.2890 3.5261 C.ar 1 LIG1 -0.0372 12 C 0.5687 2.1775 -1.0234 C.ar 1 LIG1 -0.0555 13 C 1.9701 2.8925 0.8337 C.ar 1 LIG1 -0.0555 14 C -3.5349 5.0129 -0.4611 C.3 1 LIG1 -0.0130 15 C -3.4042 5.5387 1.8657 C.3 1 LIG1 -0.0130 16 C 2.5997 -1.4627 3.3408 C.ar 1 LIG1 -0.0436 17 C 2.7738 3.6330 -0.0537 C.ar 1 LIG1 -0.0614 18 C 1.7912 -0.6404 4.1464 C.ar 1 LIG1 -0.0585 19 C 1.3723 2.9188 -1.9113 C.ar 1 LIG1 -0.0614 20 C 2.4743 3.6476 -1.4279 C.ar 1 LIG1 -0.0617 21 H -1.4204 3.9417 2.9687 H 1 LIG1 0.0573 22 H -0.2183 4.1595 1.7436 H 1 LIG1 0.0573 23 H -1.8490 1.1067 0.1745 H 1 LIG1 0.0265 24 H -0.7207 -0.2224 0.0249 H 1 LIG1 0.0265 25 H -1.6747 -0.0376 1.4839 H 1 LIG1 0.0265 26 H 3.1180 -1.9338 1.2924 H 1 LIG1 0.0829 27 H -1.7946 3.2498 0.0312 H 1 LIG1 0.0449 28 H -3.0138 2.9849 1.2528 H 1 LIG1 0.0449 29 H 0.3087 0.9238 4.1348 H 1 LIG1 0.0636 30 H -0.2661 1.6299 -1.4324 H 1 LIG1 0.0621 31 H 2.2102 2.8907 1.8870 H 1 LIG1 0.0621 32 H -3.8738 6.0272 -0.6750 H 1 LIG1 0.0391 33 H -2.9914 4.6578 -1.3374 H 1 LIG1 0.0391 34 H -4.4146 4.3817 -0.3279 H 1 LIG1 0.0391 35 H -3.7914 6.5321 1.6362 H 1 LIG1 0.0391 36 H -4.2472 4.9048 2.1441 H 1 LIG1 0.0391 37 H -2.7538 5.6450 2.7329 H 1 LIG1 0.0391 38 H 3.2683 -2.1866 3.7825 H 1 LIG1 0.0633 39 H 3.6203 4.1895 0.3209 H 1 LIG1 0.0618 40 H 1.8263 -0.7211 5.2229 H 1 LIG1 0.0619 41 H 1.1427 2.9267 -2.9667 H 1 LIG1 0.0618 42 H 3.0898 4.2152 -2.1103 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 8 1 5 2 3 ar 6 2 11 ar 7 3 9 ar 8 4 12 ar 9 4 13 ar 10 5 7 1 11 6 10 1 12 6 14 1 13 6 15 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 16 ar 21 9 26 1 22 10 27 1 23 10 28 1 24 11 18 ar 25 11 29 1 26 12 19 ar 27 12 30 1 28 13 17 ar 29 13 31 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 ar 37 16 38 1 38 17 20 ar 39 17 39 1 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 @MOLECULE DOXYLAMINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5505 2.5668 0.6748 C.3 1 LIG1 0.1332 2 C 0.4468 1.4361 1.7201 C.ar 1 LIG1 0.0771 3 N -0.0208 1.7644 2.9489 N.ar 1 LIG1 -0.2566 4 C 1.8748 2.4191 -0.0930 C.ar 1 LIG1 -0.0103 5 O -0.5406 2.5621 -0.2630 O.3 1 LIG1 -0.3616 6 N -4.0076 2.5474 1.2969 N.3 1 LIG1 -0.3062 7 C -1.8341 2.0598 0.0833 C.3 1 LIG1 0.0620 8 C 0.5706 3.9817 1.3090 C.3 1 LIG1 -0.0259 9 C -0.1597 0.7891 3.8709 C.ar 1 LIG1 0.0280 10 C -2.6374 2.9810 1.0220 C.3 1 LIG1 0.0218 11 C 0.7684 0.1020 1.3732 C.ar 1 LIG1 -0.0372 12 C 3.1036 2.3894 0.6095 C.ar 1 LIG1 -0.0555 13 C 1.8978 2.3121 -1.5045 C.ar 1 LIG1 -0.0555 14 C -4.5820 3.3224 2.3881 C.3 1 LIG1 -0.0130 15 C -4.8660 2.6272 0.1201 C.3 1 LIG1 -0.0130 16 C 0.1490 -0.5608 3.6191 C.ar 1 LIG1 -0.0436 17 C 3.1188 2.1767 -2.1935 C.ar 1 LIG1 -0.0614 18 C 0.6213 -0.9094 2.3408 C.ar 1 LIG1 -0.0585 19 C 4.3240 2.2537 -0.0795 C.ar 1 LIG1 -0.0614 20 C 4.3324 2.1473 -1.4822 C.ar 1 LIG1 -0.0617 21 H -2.3585 1.9738 -0.8670 H 1 LIG1 0.0573 22 H -1.7852 1.0443 0.4756 H 1 LIG1 0.0573 23 H -0.3370 4.2187 1.8588 H 1 LIG1 0.0265 24 H 1.3985 4.1009 2.0083 H 1 LIG1 0.0265 25 H 0.6820 4.7475 0.5407 H 1 LIG1 0.0265 26 H -0.5302 1.0941 4.8384 H 1 LIG1 0.0829 27 H -2.1105 3.0355 1.9720 H 1 LIG1 0.0449 28 H -2.6456 3.9948 0.6190 H 1 LIG1 0.0449 29 H 1.1150 -0.1468 0.3809 H 1 LIG1 0.0636 30 H 3.1149 2.4662 1.6869 H 1 LIG1 0.0621 31 H 0.9840 2.3312 -2.0793 H 1 LIG1 0.0621 32 H -5.5875 2.9729 2.6250 H 1 LIG1 0.0391 33 H -3.9801 3.2254 3.2924 H 1 LIG1 0.0391 34 H -4.6417 4.3811 2.1315 H 1 LIG1 0.0391 35 H -5.8860 2.3302 0.3666 H 1 LIG1 0.0391 36 H -4.8977 3.6425 -0.2775 H 1 LIG1 0.0391 37 H -4.5242 1.9598 -0.6699 H 1 LIG1 0.0391 38 H 0.0215 -1.3099 4.3863 H 1 LIG1 0.0633 39 H 3.1234 2.0954 -3.2705 H 1 LIG1 0.0618 40 H 0.8618 -1.9354 2.1043 H 1 LIG1 0.0619 41 H 5.2540 2.2307 0.4694 H 1 LIG1 0.0618 42 H 5.2680 2.0431 -2.0118 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 8 1 5 2 3 ar 6 2 11 ar 7 3 9 ar 8 4 12 ar 9 4 13 ar 10 5 7 1 11 6 10 1 12 6 14 1 13 6 15 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 16 ar 21 9 26 1 22 10 27 1 23 10 28 1 24 11 18 ar 25 11 29 1 26 12 19 ar 27 12 30 1 28 13 17 ar 29 13 31 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 ar 37 16 38 1 38 17 20 ar 39 17 39 1 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 @MOLECULE EPINEPHRINE 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.3997 1.3799 -0.5868 O.3 1 LIG1 -0.3859 2 O 3.3460 -2.7376 2.4459 O.3 1 LIG1 -0.5033 3 O 1.7305 -2.2138 4.6469 O.3 1 LIG1 -0.5033 4 N -0.8306 -0.3758 -0.9111 N.3 1 LIG1 -0.3162 5 C 1.1611 0.8840 -0.1232 C.3 1 LIG1 0.0927 6 C 1.3199 0.0599 1.1476 C.ar 1 LIG1 -0.0143 7 C 0.5101 0.0844 -1.2668 C.3 1 LIG1 0.0258 8 C 2.2785 -0.9749 1.2148 C.ar 1 LIG1 -0.0109 9 C 0.5011 0.3205 2.2675 C.ar 1 LIG1 -0.0524 10 C 2.4177 -1.7393 2.3896 C.ar 1 LIG1 0.1586 11 C 0.6398 -0.4433 3.4427 C.ar 1 LIG1 -0.0162 12 C 1.5981 -1.4740 3.5061 C.ar 1 LIG1 0.1582 13 C -1.4603 -1.1729 -1.9564 C.3 1 LIG1 -0.0157 14 H 0.5388 1.7528 0.0963 H 1 LIG1 0.0656 15 H 0.4567 0.7074 -2.1607 H 1 LIG1 0.0453 16 H 1.1411 -0.7684 -1.5212 H 1 LIG1 0.0453 17 H 2.9083 -1.1848 0.3623 H 1 LIG1 0.0659 18 H -0.2393 1.1063 2.2289 H 1 LIG1 0.0622 19 H -0.7799 -0.9184 -0.0541 H 1 LIG1 0.1217 20 H 0.0072 -0.2345 4.2931 H 1 LIG1 0.0655 21 H 2.7636 1.9431 0.0791 H 1 LIG1 0.2103 22 H -2.4617 -1.4807 -1.6550 H 1 LIG1 0.0388 23 H -1.5508 -0.6048 -2.8828 H 1 LIG1 0.0388 24 H -0.8826 -2.0738 -2.1657 H 1 LIG1 0.0388 25 H 3.3361 -3.1696 3.2872 H 1 LIG1 0.2923 26 H 1.1336 -1.9514 5.3309 H 1 LIG1 0.2923 @BOND 1 1 21 1 2 1 5 1 3 2 10 1 4 2 25 1 5 3 12 1 6 3 26 1 7 4 7 1 8 4 13 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 14 1 13 6 8 ar 14 6 9 ar 15 7 15 1 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 9 18 1 21 10 12 ar 22 11 12 ar 23 11 20 1 24 13 22 1 25 13 23 1 26 13 24 1 @MOLECULE EPINEPHRINE 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6869 1.4884 0.3659 O.3 1 LIG1 -0.3859 2 O -0.2718 -2.5115 3.6617 O.3 1 LIG1 -0.5033 3 O 2.3342 -2.2261 4.5864 O.3 1 LIG1 -0.5033 4 N 1.6089 -0.6408 -1.5900 N.3 1 LIG1 -0.3162 5 C 0.5362 0.8322 0.1043 C.3 1 LIG1 0.0927 6 C 1.0102 0.0189 1.3013 C.ar 1 LIG1 -0.0143 7 C 0.3533 -0.0276 -1.1605 C.3 1 LIG1 0.0258 8 C 0.1360 -0.8856 1.9433 C.ar 1 LIG1 -0.0109 9 C 2.3328 0.1589 1.7743 C.ar 1 LIG1 -0.0524 10 C 0.5792 -1.6401 3.0470 C.ar 1 LIG1 0.1586 11 C 2.7768 -0.5953 2.8779 C.ar 1 LIG1 -0.0162 12 C 1.9012 -1.4956 3.5162 C.ar 1 LIG1 0.1582 13 C 1.4717 -1.4446 -2.7982 C.3 1 LIG1 -0.0157 14 H 1.2698 1.6127 -0.1029 H 1 LIG1 0.0656 15 H -0.3959 -0.7993 -0.9779 H 1 LIG1 0.0453 16 H -0.0377 0.5983 -1.9640 H 1 LIG1 0.0453 17 H -0.8772 -1.0029 1.5872 H 1 LIG1 0.0659 18 H 3.0140 0.8436 1.2906 H 1 LIG1 0.0622 19 H 2.3044 0.0832 -1.7406 H 1 LIG1 0.1217 20 H 3.7914 -0.4799 3.2301 H 1 LIG1 0.0655 21 H -0.5604 2.0755 1.0955 H 1 LIG1 0.2103 22 H 2.4261 -1.8953 -3.0709 H 1 LIG1 0.0388 23 H 0.7517 -2.2507 -2.6536 H 1 LIG1 0.0388 24 H 1.1365 -0.8368 -3.6392 H 1 LIG1 0.0388 25 H 0.1508 -2.9534 4.3832 H 1 LIG1 0.2923 26 H 3.2350 -2.0530 4.8134 H 1 LIG1 0.2923 @BOND 1 1 21 1 2 1 5 1 3 2 10 1 4 2 25 1 5 3 12 1 6 3 26 1 7 4 7 1 8 4 13 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 14 1 13 6 8 ar 14 6 9 ar 15 7 15 1 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 9 18 1 21 10 12 ar 22 11 12 ar 23 11 20 1 24 13 22 1 25 13 23 1 26 13 24 1 @MOLECULE BETHANECHOL 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.4562 0.0943 -0.5273 C.2 1 LIG1 0.3981 2 N 1.0944 -1.6922 2.3678 N.4 1 LIG1 0.2395 3 O -0.5350 -0.8848 -0.2856 O.3 1 LIG1 -0.4422 4 O -2.6440 -0.1572 -0.7055 O.2 1 LIG1 -0.2267 5 N -0.9124 1.3668 -0.5495 N.am 1 LIG1 -0.2950 6 C 1.3570 -1.8237 0.8981 C.3 1 LIG1 0.0069 7 C 0.8501 -0.6686 -0.0035 C.3 1 LIG1 0.1412 8 C 1.5915 -2.9243 3.0353 C.3 1 LIG1 -0.0417 9 C 1.8220 -0.5271 2.9384 C.3 1 LIG1 -0.0417 10 C -0.3573 -1.5592 2.6581 C.3 1 LIG1 -0.0417 11 C 1.6053 -0.6466 -1.3435 C.3 1 LIG1 -0.0226 12 H 0.0799 1.4836 -0.4144 H 1 LIG1 0.1482 13 H -1.5358 2.1411 -0.7286 H 1 LIG1 0.1482 14 H 0.9449 -2.7655 0.5302 H 1 LIG1 0.0851 15 H 2.4373 -1.9130 0.7691 H 1 LIG1 0.0851 16 H 1.0138 0.2830 0.4984 H 1 LIG1 0.0786 17 H 1.4383 -2.8839 4.1150 H 1 LIG1 0.0778 18 H 1.0750 -3.8113 2.6649 H 1 LIG1 0.0778 19 H 2.6594 -3.0664 2.8616 H 1 LIG1 0.0778 20 H 1.7211 -0.4989 4.0245 H 1 LIG1 0.0778 21 H 2.8877 -0.5745 2.7097 H 1 LIG1 0.0778 22 H 1.4410 0.4227 2.5640 H 1 LIG1 0.0778 23 H -0.5486 -1.6000 3.7316 H 1 LIG1 0.0778 24 H -0.7558 -0.6083 2.3046 H 1 LIG1 0.0778 25 H -0.9289 -2.3617 2.1894 H 1 LIG1 0.0778 26 H 1.4833 -1.5875 -1.8811 H 1 LIG1 0.0267 27 H 1.2472 0.1533 -1.9917 H 1 LIG1 0.0267 28 H 2.6728 -0.4867 -1.1898 H 1 LIG1 0.0267 @BOND 1 1 3 1 2 1 4 2 3 1 5 am 4 2 6 1 5 2 8 1 6 2 9 1 7 2 10 1 8 3 7 1 9 5 12 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 11 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 @MOLECULE BETHANECHOL 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1708 1.7393 -0.3367 C.2 1 LIG1 0.3981 2 N 0.8713 -2.0468 2.3318 N.4 1 LIG1 0.2395 3 O 0.7782 0.8765 0.1330 O.3 1 LIG1 -0.4422 4 O -0.0039 2.9552 -0.3385 O.2 1 LIG1 -0.2267 5 N -1.3069 1.1045 -0.8082 N.am 1 LIG1 -0.2950 6 C 1.4822 -0.9956 1.4581 C.3 1 LIG1 0.0069 7 C 0.6316 -0.5412 0.2415 C.3 1 LIG1 0.1412 8 C 1.8698 -2.4316 3.3640 C.3 1 LIG1 -0.0417 9 C -0.3363 -1.5226 3.0252 C.3 1 LIG1 -0.0417 10 C 0.5129 -3.2605 1.5525 C.3 1 LIG1 -0.0417 11 C 1.0997 -1.1774 -1.0809 C.3 1 LIG1 -0.0226 12 H -1.3548 0.0978 -0.7900 H 1 LIG1 0.1482 13 H -2.0485 1.6822 -1.1775 H 1 LIG1 0.1482 14 H 2.4611 -1.3277 1.1074 H 1 LIG1 0.0851 15 H 1.6911 -0.1306 2.0913 H 1 LIG1 0.0851 16 H -0.4124 -0.7934 0.4152 H 1 LIG1 0.0786 17 H 1.4722 -3.1898 4.0406 H 1 LIG1 0.0778 18 H 2.7734 -2.8408 2.9092 H 1 LIG1 0.0778 19 H 2.1644 -1.5733 3.9700 H 1 LIG1 0.0778 20 H -0.7311 -2.2570 3.7290 H 1 LIG1 0.0778 21 H -0.1058 -0.6187 3.5912 H 1 LIG1 0.0778 22 H -1.1435 -1.2829 2.3338 H 1 LIG1 0.0778 23 H 0.1552 -4.0554 2.2089 H 1 LIG1 0.0778 24 H -0.2810 -3.0635 0.8317 H 1 LIG1 0.0778 25 H 1.3757 -3.6470 1.0080 H 1 LIG1 0.0778 26 H 2.1361 -0.9172 -1.2986 H 1 LIG1 0.0267 27 H 1.0310 -2.2641 -1.0528 H 1 LIG1 0.0267 28 H 0.4939 -0.8371 -1.9207 H 1 LIG1 0.0267 @BOND 1 1 3 1 2 1 4 2 3 1 5 am 4 2 6 1 5 2 8 1 6 2 9 1 7 2 10 1 8 3 7 1 9 5 12 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 11 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 @MOLECULE TRIHEXYPHENIDYL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3476 1.8947 -0.3768 C.3 1 LIG1 0.0949 2 C 0.6190 0.3626 -0.4247 C.3 1 LIG1 -0.0068 3 N 1.9227 -1.5510 -1.4906 N.3 1 LIG1 -0.3022 4 C 1.6193 2.6910 0.0030 C.ar 1 LIG1 -0.0158 5 C 1.7509 -0.1011 -1.3775 C.3 1 LIG1 0.0018 6 C -0.8942 2.2250 0.5415 C.3 1 LIG1 -0.0079 7 O -0.0436 2.2543 -1.6940 O.3 1 LIG1 -0.3836 8 C 2.2805 -2.1845 -0.2191 C.3 1 LIG1 -0.0011 9 C 0.7749 -2.2158 -2.1130 C.3 1 LIG1 -0.0011 10 C 1.8630 3.1526 1.3213 C.ar 1 LIG1 -0.0558 11 C 2.5883 2.9912 -0.9888 C.ar 1 LIG1 -0.0558 12 C -0.9839 1.4054 1.8565 C.3 1 LIG1 -0.0473 13 C -2.2809 2.1285 -0.1684 C.3 1 LIG1 -0.0473 14 C 2.6820 -3.6508 -0.4583 C.3 1 LIG1 -0.0402 15 C 1.1238 -3.6826 -2.4216 C.3 1 LIG1 -0.0402 16 C 3.0315 3.8729 1.6364 C.ar 1 LIG1 -0.0614 17 C 3.7579 3.7096 -0.6759 C.ar 1 LIG1 -0.0614 18 C -3.4865 2.0504 0.7953 C.3 1 LIG1 -0.0527 19 C -1.9885 2.0236 2.8503 C.3 1 LIG1 -0.0527 20 C -3.1850 2.7002 2.1525 C.3 1 LIG1 -0.0530 21 C 1.5497 -4.4231 -1.1473 C.3 1 LIG1 -0.0507 22 C 3.9823 4.1506 0.6393 C.ar 1 LIG1 -0.0617 23 H -0.3118 -0.1404 -0.6847 H 1 LIG1 0.0309 24 H 0.8759 0.0252 0.5781 H 1 LIG1 0.0309 25 H 2.7028 0.3128 -1.0454 H 1 LIG1 0.0427 26 H 1.5809 0.2921 -2.3800 H 1 LIG1 0.0427 27 H -0.8008 3.2769 0.8165 H 1 LIG1 0.0332 28 H 0.6480 2.0133 -2.2900 H 1 LIG1 0.2106 29 H 3.1130 -1.6479 0.2375 H 1 LIG1 0.0426 30 H 1.4436 -2.1404 0.4787 H 1 LIG1 0.0426 31 H -0.0954 -2.1762 -1.4577 H 1 LIG1 0.0426 32 H 0.5089 -1.7020 -3.0375 H 1 LIG1 0.0426 33 H 1.1619 2.9857 2.1200 H 1 LIG1 0.0621 34 H 2.4518 2.6651 -2.0088 H 1 LIG1 0.0621 35 H -1.3119 0.3929 1.6163 H 1 LIG1 0.0269 36 H -0.0220 1.2778 2.3485 H 1 LIG1 0.0269 37 H -2.4064 2.9968 -0.8169 H 1 LIG1 0.0269 38 H -2.3182 1.2562 -0.8221 H 1 LIG1 0.0269 39 H 3.5819 -3.6885 -1.0738 H 1 LIG1 0.0278 40 H 2.9348 -4.1271 0.4893 H 1 LIG1 0.0278 41 H 0.2667 -4.1821 -2.8737 H 1 LIG1 0.0278 42 H 1.9285 -3.7212 -3.1572 H 1 LIG1 0.0278 43 H 3.1958 4.2166 2.6471 H 1 LIG1 0.0618 44 H 4.4835 3.9220 -1.4472 H 1 LIG1 0.0618 45 H -4.3611 2.5122 0.3361 H 1 LIG1 0.0265 46 H -3.7497 1.0047 0.9604 H 1 LIG1 0.0265 47 H -2.3434 1.2420 3.5230 H 1 LIG1 0.0265 48 H -1.4854 2.7583 3.4799 H 1 LIG1 0.0265 49 H -2.9646 3.7568 1.9943 H 1 LIG1 0.0265 50 H -4.0629 2.6668 2.7984 H 1 LIG1 0.0265 51 H 1.8700 -5.4378 -1.3852 H 1 LIG1 0.0266 52 H 0.6988 -4.5111 -0.4706 H 1 LIG1 0.0266 53 H 4.8781 4.7032 0.8817 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 23 1 7 2 24 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 25 1 14 5 26 1 15 6 12 1 16 6 13 1 17 6 27 1 18 7 28 1 19 8 14 1 20 8 29 1 21 8 30 1 22 9 15 1 23 9 31 1 24 9 32 1 25 10 16 ar 26 10 33 1 27 11 17 ar 28 11 34 1 29 12 19 1 30 12 35 1 31 12 36 1 32 13 18 1 33 13 37 1 34 13 38 1 35 14 21 1 36 14 39 1 37 14 40 1 38 15 21 1 39 15 41 1 40 15 42 1 41 16 22 ar 42 16 43 1 43 17 22 ar 44 17 44 1 45 18 20 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 @MOLECULE TRIHEXYPHENIDYL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1142 1.4123 1.4570 C.3 1 LIG1 0.0949 2 C 1.3481 -0.0485 0.9736 C.3 1 LIG1 -0.0068 3 N 1.1942 -1.7149 -0.8842 N.3 1 LIG1 -0.3022 4 C 1.9014 2.4318 0.6019 C.ar 1 LIG1 -0.0158 5 C 1.2659 -0.2919 -0.5513 C.3 1 LIG1 0.0018 6 C -0.3969 1.7748 1.7251 C.3 1 LIG1 -0.0079 7 O 1.6299 1.3813 2.7807 O.3 1 LIG1 -0.3836 8 C 0.8078 -1.8486 -2.2922 C.3 1 LIG1 -0.0011 9 C 2.4854 -2.3773 -0.6627 C.3 1 LIG1 -0.0011 10 C 1.3965 2.9091 -0.6322 C.ar 1 LIG1 -0.0558 11 C 3.1772 2.8909 1.0182 C.ar 1 LIG1 -0.0558 12 C -0.6368 3.2830 1.9928 C.3 1 LIG1 -0.0473 13 C -1.4379 1.2487 0.7025 C.3 1 LIG1 -0.0473 14 C 0.6303 -3.3302 -2.6678 C.3 1 LIG1 -0.0402 15 C 2.3810 -3.8815 -0.9722 C.3 1 LIG1 -0.0402 16 C 2.1254 3.8284 -1.4107 C.ar 1 LIG1 -0.0614 17 C 3.9081 3.8102 0.2411 C.ar 1 LIG1 -0.0614 18 C -2.8789 1.5400 1.1557 C.3 1 LIG1 -0.0527 19 C -2.0784 3.5621 2.4467 C.3 1 LIG1 -0.0527 20 C -3.0929 3.0369 1.4213 C.3 1 LIG1 -0.0530 21 C 1.9232 -4.1129 -2.4161 C.3 1 LIG1 -0.0507 22 C 3.3815 4.2831 -0.9734 C.ar 1 LIG1 -0.0617 23 H 0.6682 -0.7196 1.5008 H 1 LIG1 0.0309 24 H 2.3503 -0.3476 1.2838 H 1 LIG1 0.0309 25 H 2.1108 0.1704 -1.0640 H 1 LIG1 0.0427 26 H 0.3713 0.1912 -0.9392 H 1 LIG1 0.0427 27 H -0.6813 1.2512 2.6414 H 1 LIG1 0.0332 28 H 1.4882 2.2286 3.1740 H 1 LIG1 0.2106 29 H -0.1330 -1.3249 -2.4666 H 1 LIG1 0.0426 30 H 1.5570 -1.3818 -2.9340 H 1 LIG1 0.0426 31 H 3.2559 -1.9159 -1.2825 H 1 LIG1 0.0426 32 H 2.7988 -2.2627 0.3740 H 1 LIG1 0.0426 33 H 0.4455 2.5760 -1.0081 H 1 LIG1 0.0621 34 H 3.6227 2.5419 1.9377 H 1 LIG1 0.0621 35 H 0.0530 3.6458 2.7552 H 1 LIG1 0.0269 36 H -0.4376 3.8691 1.0963 H 1 LIG1 0.0269 37 H -1.2942 1.6942 -0.2782 H 1 LIG1 0.0269 38 H -1.3398 0.1713 0.5738 H 1 LIG1 0.0269 39 H -0.1836 -3.7620 -2.0837 H 1 LIG1 0.0278 40 H 0.3407 -3.4173 -3.7152 H 1 LIG1 0.0278 41 H 3.3447 -4.3636 -0.8062 H 1 LIG1 0.0278 42 H 1.6776 -4.3494 -0.2820 H 1 LIG1 0.0278 43 H 1.7202 4.1820 -2.3474 H 1 LIG1 0.0618 44 H 4.8768 4.1496 0.5771 H 1 LIG1 0.0618 45 H -3.5826 1.1939 0.3980 H 1 LIG1 0.0265 46 H -3.0997 0.9734 2.0613 H 1 LIG1 0.0265 47 H -2.2567 3.0911 3.4142 H 1 LIG1 0.0265 48 H -2.2204 4.6331 2.5938 H 1 LIG1 0.0265 49 H -2.9935 3.5931 0.4883 H 1 LIG1 0.0265 50 H -4.1082 3.2104 1.7791 H 1 LIG1 0.0265 51 H 1.7696 -5.1760 -2.6031 H 1 LIG1 0.0266 52 H 2.6979 -3.7783 -3.1071 H 1 LIG1 0.0266 53 H 3.9420 4.9872 -1.5706 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 23 1 7 2 24 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 25 1 14 5 26 1 15 6 12 1 16 6 13 1 17 6 27 1 18 7 28 1 19 8 14 1 20 8 29 1 21 8 30 1 22 9 15 1 23 9 31 1 24 9 32 1 25 10 16 ar 26 10 33 1 27 11 17 ar 28 11 34 1 29 12 19 1 30 12 35 1 31 12 36 1 32 13 18 1 33 13 37 1 34 13 38 1 35 14 21 1 36 14 39 1 37 14 40 1 38 15 21 1 39 15 41 1 40 15 42 1 41 16 22 ar 42 16 43 1 43 17 22 ar 44 17 44 1 45 18 20 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 @MOLECULE PARAMETHADIONE 22 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1766 1.7799 0.2326 O.3 1 LIG1 -0.4342 2 O 1.7448 -1.2677 0.0071 O.2 1 LIG1 -0.2707 3 O 1.9298 3.2807 0.1694 O.2 1 LIG1 -0.2258 4 N 2.1780 0.9899 0.0287 N.am 1 LIG1 -0.2073 5 C -0.0406 0.3824 0.1727 C.3 1 LIG1 0.1876 6 C -0.9005 0.0765 -1.0795 C.3 1 LIG1 -0.0071 7 C 1.3943 -0.0882 0.0514 C.2 1 LIG1 0.2678 8 C -0.6847 -0.0778 1.4947 C.3 1 LIG1 -0.0160 9 C 1.4814 2.1357 0.1434 C.2 1 LIG1 0.4101 10 C -1.2046 -1.4084 -1.3414 C.3 1 LIG1 -0.0612 11 C 3.6358 0.9307 -0.0711 C.3 1 LIG1 0.0142 12 H -1.8453 0.6151 -0.9972 H 1 LIG1 0.0306 13 H -0.4087 0.4855 -1.9637 H 1 LIG1 0.0306 14 H -0.8202 -1.1590 1.5233 H 1 LIG1 0.0273 15 H -0.0710 0.1948 2.3545 H 1 LIG1 0.0273 16 H -1.6630 0.3832 1.6332 H 1 LIG1 0.0273 17 H -1.8224 -1.5184 -2.2328 H 1 LIG1 0.0231 18 H -0.2966 -1.9878 -1.5055 H 1 LIG1 0.0231 19 H -1.7493 -1.8603 -0.5129 H 1 LIG1 0.0231 20 H 3.9614 0.0832 -0.6763 H 1 LIG1 0.0434 21 H 4.0459 1.8314 -0.5305 H 1 LIG1 0.0434 22 H 4.0756 0.8271 0.9213 H 1 LIG1 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 7 am 6 4 9 am 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE PARAMETHADIONE 22 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1584 -0.4909 1.2944 O.3 1 LIG1 -0.4342 2 O 0.4925 1.6163 -1.3352 O.2 1 LIG1 -0.2707 3 O 3.3810 -0.0710 1.7565 O.2 1 LIG1 -0.2258 4 N 2.1929 0.9525 0.0624 N.am 1 LIG1 -0.2073 5 C 0.1568 -0.0789 0.3828 C.3 1 LIG1 0.1876 6 C -0.2877 -1.3128 -0.4424 C.3 1 LIG1 -0.0071 7 C 0.9501 0.9320 -0.4195 C.2 1 LIG1 0.2678 8 C -0.9888 0.5861 1.1699 C.3 1 LIG1 -0.0160 9 C 2.3562 0.1133 1.1018 C.2 1 LIG1 0.4101 10 C -1.3466 -1.0517 -1.5271 C.3 1 LIG1 -0.0612 11 C 3.2499 1.8191 -0.4574 C.3 1 LIG1 0.0142 12 H 0.5853 -1.7621 -0.9185 H 1 LIG1 0.0306 13 H -0.6699 -2.0729 0.2400 H 1 LIG1 0.0306 14 H -1.4599 -0.1252 1.8488 H 1 LIG1 0.0273 15 H -0.6281 1.4215 1.7717 H 1 LIG1 0.0273 16 H -1.7622 0.9745 0.5071 H 1 LIG1 0.0273 17 H -1.6009 -1.9788 -2.0411 H 1 LIG1 0.0231 18 H -2.2683 -0.6541 -1.1030 H 1 LIG1 0.0231 19 H -0.9921 -0.3514 -2.2827 H 1 LIG1 0.0231 20 H 4.2403 1.3930 -0.2897 H 1 LIG1 0.0434 21 H 3.1450 1.9780 -1.5317 H 1 LIG1 0.0434 22 H 3.2127 2.7918 0.0342 H 1 LIG1 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 7 am 6 4 9 am 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE CHLORPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.7677 -3.4116 0.7036 Cl 1 LIG1 -0.0835 2 N -0.6693 1.7207 0.0748 N.3 1 LIG1 -0.3083 3 N 1.1776 -3.4451 1.0185 N.ar 1 LIG1 -0.2593 4 C -0.8243 -2.1036 0.6487 C.3 1 LIG1 0.0275 5 C -0.4684 -0.6224 0.9029 C.3 1 LIG1 -0.0279 6 C -1.1465 0.3482 -0.0855 C.3 1 LIG1 -0.0008 7 C -2.3223 -2.4157 0.6799 C.ar 1 LIG1 -0.0384 8 C -0.0017 -3.0323 1.5378 C.ar 1 LIG1 0.0487 9 C -2.8536 -3.3440 -0.2424 C.ar 1 LIG1 -0.0566 10 C -3.1895 -1.8030 1.6147 C.ar 1 LIG1 -0.0566 11 C -0.4313 -3.3988 2.8339 C.ar 1 LIG1 -0.0398 12 C -1.1134 2.5147 -1.0632 C.3 1 LIG1 -0.0130 13 C -1.1971 2.3277 1.2918 C.3 1 LIG1 -0.0130 14 C -4.2278 -3.6520 -0.2361 C.ar 1 LIG1 -0.0431 15 C -4.5637 -2.1107 1.6210 C.ar 1 LIG1 -0.0431 16 C 0.3917 -4.2408 3.6057 C.ar 1 LIG1 -0.0586 17 C -5.0841 -3.0347 0.6952 C.ar 1 LIG1 0.0410 18 C 1.9599 -4.2524 1.7660 C.ar 1 LIG1 0.0279 19 C 1.6132 -4.6798 3.0620 C.ar 1 LIG1 -0.0436 20 H -0.5089 -2.3096 -0.3762 H 1 LIG1 0.0413 21 H 0.6129 -0.5051 0.8152 H 1 LIG1 0.0287 22 H -0.7118 -0.3627 1.9322 H 1 LIG1 0.0287 23 H -2.2327 0.3157 0.0091 H 1 LIG1 0.0427 24 H -0.9124 0.0148 -1.0977 H 1 LIG1 0.0427 25 H -2.2067 -3.8271 -0.9603 H 1 LIG1 0.0621 26 H -2.8103 -1.0960 2.3370 H 1 LIG1 0.0621 27 H -1.3674 -3.0452 3.2380 H 1 LIG1 0.0636 28 H -0.7614 3.5432 -0.9748 H 1 LIG1 0.0391 29 H -0.7135 2.1107 -1.9939 H 1 LIG1 0.0391 30 H -2.2019 2.5312 -1.1377 H 1 LIG1 0.0391 31 H -0.8731 3.3662 1.3702 H 1 LIG1 0.0391 32 H -2.2879 2.3113 1.3050 H 1 LIG1 0.0391 33 H -0.8362 1.8138 2.1819 H 1 LIG1 0.0391 34 H -4.6234 -4.3631 -0.9463 H 1 LIG1 0.0632 35 H -5.2178 -1.6375 2.3385 H 1 LIG1 0.0632 36 H 0.0922 -4.5421 4.5986 H 1 LIG1 0.0619 37 H 2.8911 -4.5660 1.3178 H 1 LIG1 0.0829 38 H 2.2702 -5.3256 3.6254 H 1 LIG1 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 4 20 1 11 5 6 1 12 5 21 1 13 5 22 1 14 6 23 1 15 6 24 1 16 7 9 ar 17 7 10 ar 18 8 11 ar 19 9 14 ar 20 9 25 1 21 10 15 ar 22 10 26 1 23 11 16 ar 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 14 17 ar 32 14 34 1 33 15 17 ar 34 15 35 1 35 16 19 ar 36 16 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE CHLORPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.2953 -3.7835 -0.9139 Cl 1 LIG1 -0.0835 2 N -0.6484 1.6248 -0.1290 N.3 1 LIG1 -0.3083 3 N 0.3281 -2.7093 3.3438 N.ar 1 LIG1 -0.2593 4 C -1.2123 -1.7287 1.7282 C.3 1 LIG1 0.0275 5 C -0.4690 -0.6083 0.9674 C.3 1 LIG1 -0.0279 6 C -1.3387 0.6375 0.6995 C.3 1 LIG1 -0.0008 7 C -2.4804 -2.2417 1.0417 C.ar 1 LIG1 -0.0384 8 C -0.2591 -2.8501 2.1329 C.ar 1 LIG1 0.0487 9 C -2.5512 -2.4055 -0.3617 C.ar 1 LIG1 -0.0566 10 C -3.6075 -2.5677 1.8279 C.ar 1 LIG1 -0.0566 11 C 0.0188 -3.9393 1.2754 C.ar 1 LIG1 -0.0398 12 C -1.6094 2.6223 -0.5811 C.3 1 LIG1 -0.0130 13 C 0.4041 2.3066 0.6165 C.3 1 LIG1 -0.0130 14 C -3.7310 -2.8814 -0.9656 C.ar 1 LIG1 -0.0431 15 C -4.7873 -3.0438 1.2241 C.ar 1 LIG1 -0.0431 16 C 0.9272 -4.9244 1.7071 C.ar 1 LIG1 -0.0586 17 C -4.8502 -3.2002 -0.1735 C.ar 1 LIG1 0.0410 18 C 1.1974 -3.6592 3.7491 C.ar 1 LIG1 0.0279 19 C 1.5296 -4.7848 2.9712 C.ar 1 LIG1 -0.0436 20 H -1.5541 -1.2721 2.6593 H 1 LIG1 0.0413 21 H -0.0696 -0.9931 0.0287 H 1 LIG1 0.0287 22 H 0.3978 -0.3204 1.5620 H 1 LIG1 0.0287 23 H -1.6657 1.0887 1.6377 H 1 LIG1 0.0427 24 H -2.2420 0.3261 0.1742 H 1 LIG1 0.0427 25 H -1.7028 -2.1723 -0.9871 H 1 LIG1 0.0621 26 H -3.5713 -2.4553 2.9018 H 1 LIG1 0.0621 27 H -0.4459 -4.0250 0.3052 H 1 LIG1 0.0636 28 H -1.1227 3.3665 -1.2126 H 1 LIG1 0.0391 29 H -2.3982 2.1565 -1.1730 H 1 LIG1 0.0391 30 H -2.0736 3.1390 0.2604 H 1 LIG1 0.0391 31 H 0.8711 3.0748 -0.0010 H 1 LIG1 0.0391 32 H 0.0103 2.7864 1.5137 H 1 LIG1 0.0391 33 H 1.1921 1.6161 0.9147 H 1 LIG1 0.0391 34 H -3.7753 -3.0028 -2.0380 H 1 LIG1 0.0632 35 H -5.6435 -3.2896 1.8350 H 1 LIG1 0.0632 36 H 1.1598 -5.7708 1.0778 H 1 LIG1 0.0619 37 H 1.6429 -3.5168 4.7226 H 1 LIG1 0.0829 38 H 2.2316 -5.5204 3.3347 H 1 LIG1 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 4 20 1 11 5 6 1 12 5 21 1 13 5 22 1 14 6 23 1 15 6 24 1 16 7 9 ar 17 7 10 ar 18 8 11 ar 19 9 14 ar 20 9 25 1 21 10 15 ar 22 10 26 1 23 11 16 ar 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 14 17 ar 32 14 34 1 33 15 17 ar 34 15 35 1 35 16 19 ar 36 16 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE DEXCHLORPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.7192 -2.5930 1.8370 Cl 1 LIG1 -0.0835 2 N -0.2763 1.7290 0.5870 N.3 1 LIG1 -0.3083 3 N 0.4661 -3.4807 -1.4392 N.ar 1 LIG1 -0.2593 4 C -1.0184 -1.9902 -0.2068 C.3 1 LIG1 0.0275 5 C -0.5341 -0.5386 -0.4191 C.3 1 LIG1 -0.0279 6 C -0.6215 0.3329 0.8508 C.3 1 LIG1 -0.0008 7 C -2.4586 -2.1218 0.2944 C.ar 1 LIG1 -0.0384 8 C -0.7332 -2.8542 -1.4324 C.ar 1 LIG1 0.0487 9 C -3.4890 -1.2737 -0.1748 C.ar 1 LIG1 -0.0566 10 C -2.7707 -3.1196 1.2439 C.ar 1 LIG1 -0.0566 11 C -1.6492 -2.9543 -2.5046 C.ar 1 LIG1 -0.0398 12 C -0.6566 2.5389 1.7370 C.3 1 LIG1 -0.0130 13 C 1.1560 1.8929 0.3640 C.3 1 LIG1 -0.0130 14 C -4.8057 -1.4194 0.3030 C.ar 1 LIG1 -0.0431 15 C -4.0874 -3.2655 1.7217 C.ar 1 LIG1 -0.0431 16 C -1.3074 -3.7521 -3.6131 C.ar 1 LIG1 -0.0586 17 C -5.1058 -2.4147 1.2521 C.ar 1 LIG1 0.0410 18 C 0.7848 -4.2436 -2.5063 C.ar 1 LIG1 0.0279 19 C -0.0652 -4.4133 -3.6160 C.ar 1 LIG1 -0.0436 20 H -0.3968 -2.3907 0.5965 H 1 LIG1 0.0413 21 H -1.0922 -0.0717 -1.2311 H 1 LIG1 0.0287 22 H 0.5014 -0.5791 -0.7566 H 1 LIG1 0.0287 23 H 0.0109 -0.0733 1.6419 H 1 LIG1 0.0427 24 H -1.6449 0.3017 1.2257 H 1 LIG1 0.0427 25 H -3.2818 -0.5076 -0.9066 H 1 LIG1 0.0621 26 H -1.9990 -3.7811 1.6100 H 1 LIG1 0.0621 27 H -2.5937 -2.4325 -2.4890 H 1 LIG1 0.0636 28 H -0.4207 3.5893 1.5622 H 1 LIG1 0.0391 29 H -1.7298 2.4703 1.9183 H 1 LIG1 0.0391 30 H -0.1363 2.2175 2.6406 H 1 LIG1 0.0391 31 H 1.4008 2.9461 0.2219 H 1 LIG1 0.0391 32 H 1.7363 1.5215 1.2099 H 1 LIG1 0.0391 33 H 1.4821 1.3672 -0.5326 H 1 LIG1 0.0391 34 H -5.5855 -0.7667 -0.0611 H 1 LIG1 0.0632 35 H -4.3147 -4.0317 2.4483 H 1 LIG1 0.0632 36 H -1.9854 -3.8523 -4.4478 H 1 LIG1 0.0619 37 H 1.7473 -4.7325 -2.4753 H 1 LIG1 0.0829 38 H 0.2308 -5.0328 -4.4495 H 1 LIG1 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 4 20 1 11 5 6 1 12 5 21 1 13 5 22 1 14 6 23 1 15 6 24 1 16 7 9 ar 17 7 10 ar 18 8 11 ar 19 9 14 ar 20 9 25 1 21 10 15 ar 22 10 26 1 23 11 16 ar 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 14 17 ar 32 14 34 1 33 15 17 ar 34 15 35 1 35 16 19 ar 36 16 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE DEXCHLORPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -5.7491 -3.4681 2.9821 Cl 1 LIG1 -0.0835 2 N -0.1213 1.6866 0.5982 N.3 1 LIG1 -0.3083 3 N -0.8951 -2.3019 -3.2071 N.ar 1 LIG1 -0.2593 4 C -1.6692 -1.4503 -1.0578 C.3 1 LIG1 0.0275 5 C -0.5850 -0.5074 -0.4917 C.3 1 LIG1 -0.0279 6 C -1.1633 0.7356 0.2150 C.3 1 LIG1 -0.0008 7 C -2.6777 -1.9582 -0.0247 C.ar 1 LIG1 -0.0384 8 C -1.0508 -2.5704 -1.8901 C.ar 1 LIG1 0.0487 9 C -4.0362 -2.0843 -0.3900 C.ar 1 LIG1 -0.0566 10 C -2.2833 -2.3121 1.2869 C.ar 1 LIG1 -0.0566 11 C -0.6326 -3.7891 -1.3082 C.ar 1 LIG1 -0.0398 12 C -0.7444 2.9472 0.9792 C.3 1 LIG1 -0.0130 13 C 0.6539 1.1965 1.7326 C.3 1 LIG1 -0.0130 14 C -4.9863 -2.5505 0.5392 C.ar 1 LIG1 -0.0431 15 C -3.2334 -2.7781 2.2161 C.ar 1 LIG1 -0.0431 16 C -0.0490 -4.7676 -2.1352 C.ar 1 LIG1 -0.0586 17 C -4.5856 -2.8969 1.8434 C.ar 1 LIG1 0.0410 18 C -0.3346 -3.2464 -3.9921 C.ar 1 LIG1 0.0279 19 C 0.1031 -4.4937 -3.5071 C.ar 1 LIG1 -0.0436 20 H -2.2516 -0.8434 -1.7541 H 1 LIG1 0.0413 21 H 0.0487 -0.1732 -1.3146 H 1 LIG1 0.0287 22 H 0.0683 -1.0664 0.1768 H 1 LIG1 0.0287 23 H -1.7549 0.4561 1.0879 H 1 LIG1 0.0427 24 H -1.8462 1.2289 -0.4784 H 1 LIG1 0.0427 25 H -4.3563 -1.8248 -1.3886 H 1 LIG1 0.0621 26 H -1.2507 -2.2342 1.5917 H 1 LIG1 0.0621 27 H -0.7491 -3.9781 -0.2521 H 1 LIG1 0.0636 28 H 0.0124 3.6805 1.2602 H 1 LIG1 0.0391 29 H -1.3107 3.3641 0.1456 H 1 LIG1 0.0391 30 H -1.4242 2.8173 1.8228 H 1 LIG1 0.0391 31 H 1.3925 1.9387 2.0376 H 1 LIG1 0.0391 32 H 0.0142 0.9830 2.5903 H 1 LIG1 0.0391 33 H 1.2006 0.2890 1.4791 H 1 LIG1 0.0391 34 H -6.0227 -2.6425 0.2492 H 1 LIG1 0.0632 35 H -2.9225 -3.0457 3.2153 H 1 LIG1 0.0632 36 H 0.2790 -5.7106 -1.7233 H 1 LIG1 0.0619 37 H -0.2305 -2.9997 -5.0383 H 1 LIG1 0.0829 38 H 0.5473 -5.2202 -4.1712 H 1 LIG1 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 4 20 1 11 5 6 1 12 5 21 1 13 5 22 1 14 6 23 1 15 6 24 1 16 7 9 ar 17 7 10 ar 18 8 11 ar 19 9 14 ar 20 9 25 1 21 10 15 ar 22 10 26 1 23 11 16 ar 24 11 27 1 25 12 28 1 26 12 29 1 27 12 30 1 28 13 31 1 29 13 32 1 30 13 33 1 31 14 17 ar 32 14 34 1 33 15 17 ar 34 15 35 1 35 16 19 ar 36 16 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE SECOBARBITAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2160 -1.0048 -0.7791 O.2 1 LIG1 -0.2742 2 O 3.4704 1.8146 0.0242 O.2 1 LIG1 -0.2742 3 O -0.6392 2.8394 1.4387 O.2 1 LIG1 -0.2520 4 N -0.3654 0.8753 0.3837 N.am 1 LIG1 -0.2390 5 N 1.4253 2.2540 0.7758 N.am 1 LIG1 -0.2390 6 C 1.9343 -0.0657 -0.1034 C.3 1 LIG1 0.1293 7 C 2.4331 -0.9988 1.0791 C.3 1 LIG1 -0.0212 8 C 1.9873 -2.4895 1.0494 C.3 1 LIG1 -0.0493 9 C 2.5910 -0.3980 -1.4907 C.3 1 LIG1 -0.0123 10 C 3.9589 -0.9501 1.3443 C.3 1 LIG1 -0.0610 11 C 0.3671 -0.0933 -0.1953 C.2 1 LIG1 0.2360 12 C 2.3260 1.4138 0.2360 C.2 1 LIG1 0.2360 13 C 1.7571 -3.0893 2.4481 C.3 1 LIG1 -0.0556 14 C 2.3083 -1.7594 -2.1069 C.2 1 LIG1 -0.0897 15 C 0.1065 2.0217 0.9067 C.2 1 LIG1 0.3122 16 C 1.3361 -4.5620 2.3919 C.3 1 LIG1 -0.0653 17 C 1.6375 -1.9499 -3.2534 C.2 1 LIG1 -0.1026 18 H 1.9721 -0.5808 1.9764 H 1 LIG1 0.0313 19 H 1.0713 -2.6366 0.4852 H 1 LIG1 0.0268 20 H 2.7406 -3.0876 0.5370 H 1 LIG1 0.0268 21 H 2.2853 0.3582 -2.2166 H 1 LIG1 0.0322 22 H 3.6760 -0.3105 -1.4322 H 1 LIG1 0.0322 23 H 4.2390 -1.6034 2.1699 H 1 LIG1 0.0233 24 H 4.5301 -1.2771 0.4758 H 1 LIG1 0.0233 25 H 4.3081 0.0425 1.6235 H 1 LIG1 0.0233 26 H 2.6604 -3.0034 3.0515 H 1 LIG1 0.0263 27 H 0.9853 -2.5200 2.9673 H 1 LIG1 0.0263 28 H -1.3669 0.7497 0.3886 H 1 LIG1 0.1591 29 H 1.7621 3.1580 1.0730 H 1 LIG1 0.1591 30 H 2.6892 -2.6222 -1.5858 H 1 LIG1 0.0567 31 H 1.1762 -4.9588 3.3946 H 1 LIG1 0.0230 32 H 0.4078 -4.6858 1.8336 H 1 LIG1 0.0230 33 H 2.1011 -5.1723 1.9110 H 1 LIG1 0.0230 34 H 1.4759 -2.9444 -3.6423 H 1 LIG1 0.0532 35 H 1.2401 -1.1186 -3.8171 H 1 LIG1 0.0532 @BOND 1 1 11 2 2 2 12 2 3 3 15 2 4 4 11 am 5 4 15 am 6 4 28 1 7 5 12 am 8 5 15 am 9 5 29 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 10 1 16 7 18 1 17 8 13 1 18 8 19 1 19 8 20 1 20 9 14 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 13 16 1 27 13 26 1 28 13 27 1 29 14 17 2 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE SECOBARBITAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2786 -0.5601 0.3451 O.2 1 LIG1 -0.2742 2 O 4.1442 1.0503 -0.4583 O.2 1 LIG1 -0.2742 3 O 0.7669 3.7682 0.6323 O.2 1 LIG1 -0.2520 4 N 0.2991 1.5797 0.4586 N.am 1 LIG1 -0.2390 5 N 2.4274 2.3609 0.0851 N.am 1 LIG1 -0.2390 6 C 2.0554 -0.1319 -0.1729 C.3 1 LIG1 0.1293 7 C 2.6730 -1.1561 0.8690 C.3 1 LIG1 -0.0212 8 C 1.9133 -2.5011 1.0388 C.3 1 LIG1 -0.0493 9 C 2.1232 -0.6608 -1.6526 C.3 1 LIG1 -0.0123 10 C 2.8952 -0.5450 2.2797 C.3 1 LIG1 -0.0610 11 C 0.6022 0.2902 0.2278 C.2 1 LIG1 0.2360 12 C 2.9476 1.1518 -0.1881 C.2 1 LIG1 0.2360 13 C 2.7915 -3.6632 1.5370 C.3 1 LIG1 -0.0556 14 C 1.0932 -1.6789 -2.1202 C.2 1 LIG1 -0.0897 15 C 1.1464 2.6235 0.4015 C.2 1 LIG1 0.3122 16 C 2.0170 -4.9829 1.6257 C.3 1 LIG1 -0.0653 17 C 1.3934 -2.8888 -2.6171 C.2 1 LIG1 -0.1026 18 H 3.6613 -1.4162 0.4865 H 1 LIG1 0.0313 19 H 1.0713 -2.3697 1.7196 H 1 LIG1 0.0268 20 H 1.4755 -2.8217 0.1014 H 1 LIG1 0.0268 21 H 2.0318 0.1743 -2.3502 H 1 LIG1 0.0322 22 H 3.1133 -1.0811 -1.8375 H 1 LIG1 0.0322 23 H 3.3475 -1.2618 2.9632 H 1 LIG1 0.0233 24 H 3.5672 0.3124 2.2688 H 1 LIG1 0.0233 25 H 1.9560 -0.2230 2.7301 H 1 LIG1 0.0233 26 H 3.6396 -3.7951 0.8642 H 1 LIG1 0.0263 27 H 3.2083 -3.4372 2.5176 H 1 LIG1 0.0263 28 H -0.6579 1.7841 0.7063 H 1 LIG1 0.1591 29 H 3.0591 3.1474 0.0504 H 1 LIG1 0.1591 30 H 0.0546 -1.3903 -2.0563 H 1 LIG1 0.0567 31 H 2.6614 -5.7886 1.9781 H 1 LIG1 0.0230 32 H 1.1781 -4.9012 2.3173 H 1 LIG1 0.0230 33 H 1.6224 -5.2748 0.6521 H 1 LIG1 0.0230 34 H 0.6148 -3.5643 -2.9394 H 1 LIG1 0.0532 35 H 2.4171 -3.2215 -2.7078 H 1 LIG1 0.0532 @BOND 1 1 11 2 2 2 12 2 3 3 15 2 4 4 11 am 5 4 15 am 6 4 28 1 7 5 12 am 8 5 15 am 9 5 29 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 10 1 16 7 18 1 17 8 13 1 18 8 19 1 19 8 20 1 20 9 14 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 13 16 1 27 13 26 1 28 13 27 1 29 14 17 2 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE DYPHYLLINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2633 -0.3010 1.2842 O.3 1 LIG1 -0.3878 2 O 2.0536 2.3698 -1.8286 O.2 1 LIG1 -0.2652 3 O -1.8239 1.0724 -0.0391 O.3 1 LIG1 -0.3924 4 O -0.0061 4.5000 -5.3328 O.2 1 LIG1 -0.2462 5 N 0.0928 0.1379 -2.1953 N.ar 1 LIG1 -0.3220 6 N -0.7897 2.4664 -4.7262 N.ar 1 LIG1 -0.2796 7 N 1.0298 3.4657 -3.5829 N.ar 1 LIG1 -0.2622 8 N -1.4769 0.1792 -3.8317 N.ar 1 LIG1 -0.2177 9 C 0.2364 1.3315 -2.9000 C.ar 1 LIG1 0.1515 10 C 0.8506 -0.3609 -1.0586 C.3 1 LIG1 0.0530 11 C -0.7131 1.3407 -3.8666 C.ar 1 LIG1 0.1678 12 C 0.4807 0.3146 0.2823 C.3 1 LIG1 0.0961 13 C 1.1934 2.4245 -2.7082 C.ar 1 LIG1 0.2822 14 C -0.9275 -0.4885 -2.8168 C.ar 1 LIG1 0.0990 15 C 0.0740 3.5234 -4.5822 C.ar 1 LIG1 0.3331 16 C -1.0007 0.1880 0.6942 C.3 1 LIG1 0.0718 17 C -1.8114 2.4939 -5.7766 C.3 1 LIG1 0.0181 18 C 1.9369 4.6232 -3.4700 C.3 1 LIG1 0.0196 19 H 1.9125 -0.2332 -1.2718 H 1 LIG1 0.0518 20 H 0.6851 -1.4372 -0.9879 H 1 LIG1 0.0518 21 H 0.7568 1.3692 0.2637 H 1 LIG1 0.0634 22 H -1.2879 -1.4587 -2.5070 H 1 LIG1 0.1029 23 H -1.3554 -0.8357 0.5699 H 1 LIG1 0.0583 24 H -1.1196 0.4400 1.7488 H 1 LIG1 0.0583 25 H -1.3479 2.5876 -6.7596 H 1 LIG1 0.0458 26 H -2.4247 1.5932 -5.7926 H 1 LIG1 0.0458 27 H -2.4831 3.3417 -5.6345 H 1 LIG1 0.0458 28 H 2.6647 4.5584 -2.6605 H 1 LIG1 0.0458 29 H 2.5066 4.7499 -4.3921 H 1 LIG1 0.0458 30 H 1.3675 5.5386 -3.3000 H 1 LIG1 0.0458 31 H 2.1754 -0.1365 1.0979 H 1 LIG1 0.2100 32 H -1.7734 0.8463 -0.9553 H 1 LIG1 0.2095 @BOND 1 1 31 1 2 1 12 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 15 2 7 5 9 ar 8 5 10 1 9 5 14 ar 10 6 11 ar 11 6 15 ar 12 6 17 1 13 7 13 ar 14 7 15 ar 15 7 18 1 16 8 11 ar 17 8 14 ar 18 9 11 ar 19 9 13 ar 20 10 12 1 21 10 19 1 22 10 20 1 23 12 16 1 24 12 21 1 25 14 22 1 26 16 23 1 27 16 24 1 28 17 25 1 29 17 26 1 30 17 27 1 31 18 28 1 32 18 29 1 33 18 30 1 @MOLECULE DYPHYLLINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5944 1.5127 0.3537 O.3 1 LIG1 -0.3878 2 O 2.0517 2.5487 -2.0942 O.2 1 LIG1 -0.2652 3 O -0.8292 -0.5241 2.0324 O.3 1 LIG1 -0.3924 4 O -0.4969 4.2726 -5.4967 O.2 1 LIG1 -0.2462 5 N 0.3251 0.0950 -2.2117 N.ar 1 LIG1 -0.3220 6 N -1.0091 2.2031 -4.7409 N.ar 1 LIG1 -0.2796 7 N 0.7823 3.4375 -3.8024 N.ar 1 LIG1 -0.2622 8 N -1.3731 -0.0965 -3.7052 N.ar 1 LIG1 -0.2177 9 C 0.2806 1.2667 -2.9680 C.ar 1 LIG1 0.1515 10 C 1.2277 -0.2854 -1.1315 C.3 1 LIG1 0.0530 11 C -0.7421 1.1340 -3.8478 C.ar 1 LIG1 0.1678 12 C 0.7226 0.1060 0.2760 C.3 1 LIG1 0.0961 13 C 1.1255 2.4642 -2.9019 C.ar 1 LIG1 0.2822 14 C -0.6761 -0.6553 -2.7159 C.ar 1 LIG1 0.0990 15 C -0.2528 3.3478 -4.7163 C.ar 1 LIG1 0.3331 16 C -0.6363 -0.5270 0.6331 C.3 1 LIG1 0.0718 17 C -2.1115 2.0753 -5.6983 C.3 1 LIG1 0.0181 18 C 1.5667 4.6867 -3.8159 C.3 1 LIG1 0.0196 19 H 2.2128 0.1403 -1.3195 H 1 LIG1 0.0518 20 H 1.3674 -1.3663 -1.1764 H 1 LIG1 0.0518 21 H 1.4736 -0.2106 1.0012 H 1 LIG1 0.0634 22 H -0.9047 -1.6427 -2.3420 H 1 LIG1 0.1029 23 H -1.4616 -0.0122 0.1391 H 1 LIG1 0.0583 24 H -0.6642 -1.5666 0.3055 H 1 LIG1 0.0583 25 H -2.8509 2.8610 -5.5375 H 1 LIG1 0.0458 26 H -1.7419 2.1595 -6.7212 H 1 LIG1 0.0458 27 H -2.6310 1.1205 -5.6194 H 1 LIG1 0.0458 28 H 2.3705 4.7323 -3.0803 H 1 LIG1 0.0458 29 H 2.0309 4.8332 -4.7926 H 1 LIG1 0.0458 30 H 0.9201 5.5440 -3.6209 H 1 LIG1 0.0458 31 H 1.4146 1.9058 0.0942 H 1 LIG1 0.2100 32 H -1.6784 -0.8934 2.2210 H 1 LIG1 0.2095 @BOND 1 1 31 1 2 1 12 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 15 2 7 5 9 ar 8 5 10 1 9 5 14 ar 10 6 11 ar 11 6 15 ar 12 6 17 1 13 7 13 ar 14 7 15 ar 15 7 18 1 16 8 11 ar 17 8 14 ar 18 9 11 ar 19 9 13 ar 20 10 12 1 21 10 19 1 22 10 20 1 23 12 16 1 24 12 21 1 25 14 22 1 26 16 23 1 27 16 24 1 28 17 25 1 29 17 26 1 30 17 27 1 31 18 28 1 32 18 29 1 33 18 30 1 @MOLECULE PROMETHAZINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4503 1.6145 0.5961 N.pl3 1 LIG1 -0.2968 2 S 2.7307 0.7647 2.4831 S.3 1 LIG1 -0.0857 3 C 0.6982 0.2271 0.6556 C.ar 1 LIG1 0.0479 4 C 1.4043 2.6148 0.8779 C.ar 1 LIG1 0.0479 5 C -0.9568 2.0454 0.5138 C.3 1 LIG1 0.0327 6 C 1.7126 -0.2907 1.4993 C.ar 1 LIG1 0.0341 7 C 2.4984 2.3492 1.7386 C.ar 1 LIG1 0.0341 8 C -1.4774 2.7434 1.8049 C.3 1 LIG1 0.0231 9 N -2.8400 3.2722 1.5963 N.3 1 LIG1 -0.3042 10 C 1.2855 3.9127 0.3200 C.ar 1 LIG1 -0.0393 11 C -0.0482 -0.6831 -0.1341 C.ar 1 LIG1 -0.0393 12 C 1.9363 -1.6800 1.5803 C.ar 1 LIG1 -0.0462 13 C 3.4308 3.3614 2.0431 C.ar 1 LIG1 -0.0462 14 C -3.4023 3.8619 2.8104 C.3 1 LIG1 -0.0127 15 C -2.8616 4.3280 0.5844 C.3 1 LIG1 -0.0127 16 C -1.4401 1.7448 2.9873 C.3 1 LIG1 -0.0480 17 C 2.2226 4.9190 0.6206 C.ar 1 LIG1 -0.0599 18 C 0.1838 -2.0693 -0.0580 C.ar 1 LIG1 -0.0599 19 C 1.1721 -2.5705 0.8061 C.ar 1 LIG1 -0.0606 20 C 3.2957 4.6450 1.4857 C.ar 1 LIG1 -0.0606 21 H -1.0433 2.6776 -0.3658 H 1 LIG1 0.0483 22 H -1.6282 1.2116 0.3193 H 1 LIG1 0.0483 23 H -0.8303 3.5854 2.0532 H 1 LIG1 0.0475 24 H 0.4778 4.1584 -0.3519 H 1 LIG1 0.0636 25 H -0.8002 -0.3324 -0.8247 H 1 LIG1 0.0636 26 H 2.7044 -2.0663 2.2343 H 1 LIG1 0.0629 27 H 4.2572 3.1527 2.7066 H 1 LIG1 0.0629 28 H -4.3685 4.3250 2.6063 H 1 LIG1 0.0391 29 H -3.5858 3.1084 3.5754 H 1 LIG1 0.0391 30 H -2.7418 4.6254 3.2242 H 1 LIG1 0.0391 31 H -3.8559 4.7699 0.5082 H 1 LIG1 0.0391 32 H -2.1576 5.1254 0.8272 H 1 LIG1 0.0391 33 H -2.6274 3.9511 -0.4092 H 1 LIG1 0.0391 34 H -2.1611 0.9383 2.8504 H 1 LIG1 0.0245 35 H -0.4569 1.2882 3.0948 H 1 LIG1 0.0245 36 H -1.6414 2.2251 3.9441 H 1 LIG1 0.0245 37 H 2.1164 5.9023 0.1867 H 1 LIG1 0.0618 38 H -0.3963 -2.7478 -0.6662 H 1 LIG1 0.0618 39 H 1.3510 -3.6339 0.8675 H 1 LIG1 0.0618 40 H 4.0146 5.4164 1.7197 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 21 1 12 5 22 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 23 1 18 9 14 1 19 9 15 1 20 10 17 ar 21 10 24 1 22 11 18 ar 23 11 25 1 24 12 19 ar 25 12 26 1 26 13 20 ar 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 20 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE PROMETHAZINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6145 1.9639 0.6418 N.pl3 1 LIG1 -0.2968 2 S 2.5890 0.3929 2.4073 S.3 1 LIG1 -0.0857 3 C 0.4948 0.5596 0.5782 C.ar 1 LIG1 0.0479 4 C 1.7933 2.6555 0.9907 C.ar 1 LIG1 0.0479 5 C -0.6405 2.7364 0.6205 C.3 1 LIG1 0.0327 6 C 1.3421 -0.2744 1.3495 C.ar 1 LIG1 0.0341 7 C 2.7738 2.0451 1.8123 C.ar 1 LIG1 0.0341 8 C -1.6270 2.3658 1.7671 C.3 1 LIG1 0.0231 9 N -2.9117 3.0731 1.5961 N.3 1 LIG1 -0.3042 10 C 2.0353 3.9704 0.5199 C.ar 1 LIG1 -0.0393 11 C -0.4834 -0.0516 -0.2462 C.ar 1 LIG1 -0.0393 12 C 1.1970 -1.6758 1.3075 C.ar 1 LIG1 -0.0462 13 C 3.9356 2.7508 2.1850 C.ar 1 LIG1 -0.0462 14 C -3.8393 2.8207 2.6979 C.3 1 LIG1 -0.0127 15 C -3.6034 2.6516 0.3784 C.3 1 LIG1 -0.0127 16 C -0.9832 2.6986 3.1352 C.3 1 LIG1 -0.0480 17 C 3.2010 4.6693 0.8863 C.ar 1 LIG1 -0.0599 18 C -0.6206 -1.4517 -0.2911 C.ar 1 LIG1 -0.0599 19 C 0.2182 -2.2660 0.4888 C.ar 1 LIG1 -0.0606 20 C 4.1498 4.0624 1.7265 C.ar 1 LIG1 -0.0606 21 H -0.4618 3.8070 0.6985 H 1 LIG1 0.0483 22 H -1.0779 2.6030 -0.3652 H 1 LIG1 0.0483 23 H -1.8331 1.2952 1.7422 H 1 LIG1 0.0475 24 H 1.3390 4.4596 -0.1443 H 1 LIG1 0.0636 25 H -1.1417 0.5408 -0.8624 H 1 LIG1 0.0636 26 H 1.8417 -2.3037 1.9049 H 1 LIG1 0.0629 27 H 4.6723 2.2812 2.8204 H 1 LIG1 0.0629 28 H -4.8095 3.2791 2.5021 H 1 LIG1 0.0391 29 H -3.9946 1.7516 2.8498 H 1 LIG1 0.0391 30 H -3.4836 3.2570 3.6306 H 1 LIG1 0.0391 31 H -3.7380 1.5692 0.3523 H 1 LIG1 0.0391 32 H -4.5892 3.1140 0.3142 H 1 LIG1 0.0391 33 H -3.0738 2.9557 -0.5224 H 1 LIG1 0.0391 34 H -1.5630 2.3127 3.9728 H 1 LIG1 0.0245 35 H 0.0029 2.2464 3.2342 H 1 LIG1 0.0245 36 H -0.8636 3.7743 3.2680 H 1 LIG1 0.0245 37 H 3.3674 5.6713 0.5191 H 1 LIG1 0.0618 38 H -1.3715 -1.9003 -0.9247 H 1 LIG1 0.0618 39 H 0.1131 -3.3406 0.4578 H 1 LIG1 0.0618 40 H 5.0443 4.5971 2.0105 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 21 1 12 5 22 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 23 1 18 9 14 1 19 9 15 1 20 10 17 ar 21 10 24 1 22 11 18 ar 23 11 25 1 24 12 19 ar 25 12 26 1 26 13 20 ar 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 20 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE PHENYLEPHRINE 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.4966 1.3333 -0.3732 O.3 1 LIG1 -0.3859 2 O 2.9787 -2.8959 2.6135 O.3 1 LIG1 -0.5068 3 N -0.7335 -0.2986 -1.0981 N.3 1 LIG1 -0.3162 4 C 1.1999 0.8682 -0.0615 C.3 1 LIG1 0.0927 5 C 0.6519 0.1237 -1.2929 C.3 1 LIG1 0.0258 6 C 1.1933 0.0043 1.1926 C.ar 1 LIG1 -0.0145 7 C 2.1064 -1.0643 1.3310 C.ar 1 LIG1 -0.0145 8 C 0.2651 0.2614 2.2246 C.ar 1 LIG1 -0.0559 9 C 2.0929 -1.8656 2.4894 C.ar 1 LIG1 0.1172 10 C 0.2516 -0.5397 3.3829 C.ar 1 LIG1 -0.0580 11 C 1.1650 -1.6029 3.5164 C.ar 1 LIG1 -0.0202 12 C -1.2703 -1.0467 -2.2280 C.3 1 LIG1 -0.0157 13 H 0.5852 1.7519 0.1169 H 1 LIG1 0.0656 14 H 0.7161 0.7722 -2.1677 H 1 LIG1 0.0453 15 H 1.2793 -0.7435 -1.5039 H 1 LIG1 0.0453 16 H 2.8188 -1.2713 0.5455 H 1 LIG1 0.0658 17 H -0.4422 1.0727 2.1310 H 1 LIG1 0.0621 18 H -0.7940 -0.8637 -0.2564 H 1 LIG1 0.1217 19 H -0.4609 -0.3387 4.1695 H 1 LIG1 0.0619 20 H 2.8043 1.8627 0.3466 H 1 LIG1 0.2103 21 H 1.1492 -2.2137 4.4071 H 1 LIG1 0.0654 22 H -2.3079 -1.3269 -2.0460 H 1 LIG1 0.0388 23 H -1.2408 -0.4526 -3.1420 H 1 LIG1 0.0388 24 H -0.7022 -1.9616 -2.3992 H 1 LIG1 0.0388 25 H 2.8878 -3.3694 3.4260 H 1 LIG1 0.2921 @BOND 1 1 20 1 2 1 4 1 3 2 9 1 4 2 25 1 5 3 5 1 6 3 12 1 7 3 18 1 8 4 5 1 9 4 6 1 10 4 13 1 11 5 14 1 12 5 15 1 13 6 7 ar 14 6 8 ar 15 7 9 ar 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 10 11 ar 21 10 19 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE PHENYLEPHRINE 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0307 0.9816 0.2537 O.3 1 LIG1 -0.3859 2 O 0.1636 -2.9092 3.3826 O.3 1 LIG1 -0.5068 3 N 0.5563 -0.9654 -1.4839 N.3 1 LIG1 -0.3162 4 C 0.3785 0.8812 0.1909 C.3 1 LIG1 0.0927 5 C 0.8041 0.4533 -1.2282 C.3 1 LIG1 0.0258 6 C 0.9870 0.0197 1.2922 C.ar 1 LIG1 -0.0145 7 C 0.2763 -1.0700 1.8448 C.ar 1 LIG1 -0.0145 8 C 2.2866 0.3068 1.7622 C.ar 1 LIG1 -0.0559 9 C 0.8577 -1.8588 2.8569 C.ar 1 LIG1 0.1172 10 C 2.8677 -0.4812 2.7745 C.ar 1 LIG1 -0.0580 11 C 2.1538 -1.5637 3.3229 C.ar 1 LIG1 -0.0202 12 C 1.0378 -1.4113 -2.7851 C.3 1 LIG1 -0.0157 13 H 0.7410 1.8983 0.3460 H 1 LIG1 0.0656 14 H 0.2985 1.0693 -1.9731 H 1 LIG1 0.0453 15 H 1.8707 0.6525 -1.3402 H 1 LIG1 0.0453 16 H -0.7156 -1.3095 1.4896 H 1 LIG1 0.0658 17 H 2.8436 1.1335 1.3459 H 1 LIG1 0.0621 18 H 0.9840 -1.5192 -0.7479 H 1 LIG1 0.1217 19 H 3.8623 -0.2555 3.1299 H 1 LIG1 0.0619 20 H -1.2665 1.3563 1.0883 H 1 LIG1 0.2103 21 H 2.6051 -2.1648 4.0987 H 1 LIG1 0.0654 22 H 0.8120 -2.4668 -2.9378 H 1 LIG1 0.0388 23 H 0.5661 -0.8493 -3.5918 H 1 LIG1 0.0388 24 H 2.1177 -1.2850 -2.8693 H 1 LIG1 0.0388 25 H 0.6410 -3.3728 4.0533 H 1 LIG1 0.2921 @BOND 1 1 20 1 2 1 4 1 3 2 9 1 4 2 25 1 5 3 5 1 6 3 12 1 7 3 18 1 8 4 5 1 9 4 6 1 10 4 13 1 11 5 14 1 12 5 15 1 13 6 7 ar 14 6 8 ar 15 7 9 ar 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 10 11 ar 21 10 19 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 @MOLECULE HEXYLCAINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3939 0.7449 -0.0465 O.3 1 LIG1 -0.4569 2 O 0.2065 1.4179 -2.1942 O.2 1 LIG1 -0.2450 3 N -1.3518 0.7423 2.2859 N.3 1 LIG1 -0.3098 4 C -2.2477 0.0668 3.2157 C.3 1 LIG1 0.0078 5 C -3.4039 1.0310 3.5438 C.3 1 LIG1 -0.0375 6 C -2.7936 -1.2446 2.6083 C.3 1 LIG1 -0.0375 7 C -4.4361 0.3741 4.4739 C.3 1 LIG1 -0.0516 8 C -3.8317 -1.9001 3.5340 C.3 1 LIG1 -0.0516 9 C -4.9761 -0.9310 3.8693 C.3 1 LIG1 -0.0530 10 C -0.0331 0.1272 2.2340 C.3 1 LIG1 0.0331 11 C 0.8710 0.9310 1.2878 C.3 1 LIG1 0.1130 12 C 2.3270 0.4497 1.3453 C.3 1 LIG1 -0.0265 13 C 0.3788 1.7072 -1.0120 C.2 1 LIG1 0.3395 14 C 0.5874 3.1114 -0.5730 C.ar 1 LIG1 0.0590 15 C 1.6747 3.8472 -1.0911 C.ar 1 LIG1 -0.0478 16 C -0.3215 3.7388 0.3090 C.ar 1 LIG1 -0.0478 17 C 1.8704 5.1879 -0.7057 C.ar 1 LIG1 -0.0610 18 C -0.1240 5.0791 0.6938 C.ar 1 LIG1 -0.0610 19 C 0.9734 5.8028 0.1890 C.ar 1 LIG1 -0.0617 20 H -1.7102 -0.1508 4.1401 H 1 LIG1 0.0460 21 H -3.0149 1.9361 4.0122 H 1 LIG1 0.0280 22 H -3.8994 1.3477 2.6246 H 1 LIG1 0.0280 23 H -3.2522 -1.0429 1.6390 H 1 LIG1 0.0280 24 H -1.9867 -1.9541 2.4266 H 1 LIG1 0.0280 25 H -3.9771 0.1673 5.4415 H 1 LIG1 0.0266 26 H -5.2587 1.0644 4.6630 H 1 LIG1 0.0266 27 H -4.2322 -2.7993 3.0651 H 1 LIG1 0.0266 28 H -3.3454 -2.2228 4.4555 H 1 LIG1 0.0266 29 H -5.6725 -1.4028 4.5630 H 1 LIG1 0.0265 30 H -5.5436 -0.7081 2.9648 H 1 LIG1 0.0265 31 H -1.7611 0.7612 1.3623 H 1 LIG1 0.1223 32 H 0.3950 0.1222 3.2372 H 1 LIG1 0.0460 33 H -0.0967 -0.9085 1.9004 H 1 LIG1 0.0460 34 H 0.8516 1.9693 1.6105 H 1 LIG1 0.0744 35 H 2.9585 1.0326 0.6742 H 1 LIG1 0.0266 36 H 2.7334 0.5526 2.3517 H 1 LIG1 0.0266 37 H 2.4101 -0.5984 1.0562 H 1 LIG1 0.0266 38 H 2.3656 3.3857 -1.7822 H 1 LIG1 0.0626 39 H -1.1711 3.1945 0.6958 H 1 LIG1 0.0626 40 H 2.7078 5.7455 -1.0988 H 1 LIG1 0.0618 41 H -0.8165 5.5528 1.3739 H 1 LIG1 0.0618 42 H 1.1239 6.8311 0.4833 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 12 1 28 11 34 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 14 1 33 14 15 ar 34 14 16 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 19 ar 40 17 40 1 41 18 19 ar 42 18 41 1 43 19 42 1 @MOLECULE HEXYLCAINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4240 1.8741 0.0336 O.3 1 LIG1 -0.4569 2 O 1.8078 1.3767 -0.1087 O.2 1 LIG1 -0.2450 3 N -0.9504 0.2523 2.4117 N.3 1 LIG1 -0.3098 4 C -2.0719 -0.4485 3.0281 C.3 1 LIG1 0.0078 5 C -2.2386 0.0996 4.4588 C.3 1 LIG1 -0.0375 6 C -3.3771 -0.2670 2.2219 C.3 1 LIG1 -0.0375 7 C -3.4352 -0.5463 5.1748 C.3 1 LIG1 -0.0516 8 C -4.5772 -0.9028 2.9430 C.3 1 LIG1 -0.0516 9 C -4.7300 -0.3562 4.3705 C.3 1 LIG1 -0.0530 10 C -0.4943 -0.3390 1.1596 C.3 1 LIG1 0.0331 11 C -0.9168 0.5321 -0.0452 C.3 1 LIG1 0.1130 12 C -0.6105 -0.1261 -1.4024 C.3 1 LIG1 -0.0265 13 C 0.8957 2.1978 -0.0001 C.2 1 LIG1 0.3395 14 C 1.1300 3.6668 0.1109 C.ar 1 LIG1 0.0590 15 C 2.4555 4.1604 0.0897 C.ar 1 LIG1 -0.0478 16 C 0.0609 4.5879 0.2383 C.ar 1 LIG1 -0.0478 17 C 2.7087 5.5420 0.1931 C.ar 1 LIG1 -0.0610 18 C 0.3160 5.9694 0.3417 C.ar 1 LIG1 -0.0610 19 C 1.6392 6.4475 0.3191 C.ar 1 LIG1 -0.0617 20 H -1.8302 -1.5105 3.0940 H 1 LIG1 0.0460 21 H -1.3301 -0.0781 5.0360 H 1 LIG1 0.0280 22 H -2.3796 1.1813 4.4304 H 1 LIG1 0.0280 23 H -3.5719 0.7944 2.0615 H 1 LIG1 0.0280 24 H -3.2844 -0.7212 1.2355 H 1 LIG1 0.0280 25 H -3.2450 -1.6108 5.3176 H 1 LIG1 0.0266 26 H -3.5493 -0.1160 6.1701 H 1 LIG1 0.0266 27 H -5.4904 -0.7204 2.3757 H 1 LIG1 0.0266 28 H -4.4477 -1.9852 2.9795 H 1 LIG1 0.0266 29 H -5.5581 -0.8559 4.8740 H 1 LIG1 0.0265 30 H -4.9851 0.7036 4.3317 H 1 LIG1 0.0265 31 H -1.1559 1.2335 2.2850 H 1 LIG1 0.1223 32 H 0.5906 -0.4295 1.2012 H 1 LIG1 0.0460 33 H -0.8740 -1.3559 1.0518 H 1 LIG1 0.0460 34 H -2.0001 0.6382 -0.0054 H 1 LIG1 0.0744 35 H -0.9418 0.5067 -2.2260 H 1 LIG1 0.0266 36 H 0.4530 -0.3219 -1.5365 H 1 LIG1 0.0266 37 H -1.1295 -1.0805 -1.4928 H 1 LIG1 0.0266 38 H 3.2927 3.4838 -0.0061 H 1 LIG1 0.0626 39 H -0.9664 4.2547 0.2590 H 1 LIG1 0.0626 40 H 3.7252 5.9069 0.1757 H 1 LIG1 0.0618 41 H -0.5059 6.6634 0.4384 H 1 LIG1 0.0618 42 H 1.8334 7.5070 0.3984 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 12 1 28 11 34 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 14 1 33 14 15 ar 34 14 16 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 19 ar 40 17 40 1 41 18 19 ar 42 18 41 1 43 19 42 1 @MOLECULE BROMODIPHENHYDRAMINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR -4.0262 -2.4272 -3.5091 Br 1 LIG1 -0.0503 2 O -0.7867 1.7553 0.9241 O.3 1 LIG1 -0.3661 3 N 2.0636 4.2076 1.0666 N.3 1 LIG1 -0.3062 4 C -0.2980 0.4565 0.5943 C.3 1 LIG1 0.1087 5 C -1.2087 -0.2295 -0.4126 C.ar 1 LIG1 -0.0144 6 C -0.1126 -0.4206 1.8258 C.ar 1 LIG1 -0.0145 7 C 0.1497 2.6209 1.5560 C.3 1 LIG1 0.0616 8 C 1.0192 3.3470 0.5116 C.3 1 LIG1 0.0218 9 C -2.6034 -0.0081 -0.3883 C.ar 1 LIG1 -0.0547 10 C -0.6647 -1.1217 -1.3616 C.ar 1 LIG1 -0.0547 11 C -1.0706 -0.4069 2.8629 C.ar 1 LIG1 -0.0558 12 C 1.0065 -1.2749 1.9248 C.ar 1 LIG1 -0.0558 13 C 2.9681 4.6620 0.0195 C.3 1 LIG1 -0.0130 14 C 1.5164 5.3502 1.7895 C.3 1 LIG1 -0.0130 15 C -3.4422 -0.6614 -1.3120 C.ar 1 LIG1 -0.0474 16 C -1.5037 -1.7749 -2.2853 C.ar 1 LIG1 -0.0474 17 C -0.9041 -1.2298 3.9937 C.ar 1 LIG1 -0.0614 18 C 1.1727 -2.0979 3.0558 C.ar 1 LIG1 -0.0614 19 C -2.8926 -1.5440 -2.2616 C.ar 1 LIG1 0.0179 20 C 0.2183 -2.0747 4.0909 C.ar 1 LIG1 -0.0617 21 H 0.6718 0.5696 0.1084 H 1 LIG1 0.0697 22 H -0.4319 3.3481 2.1215 H 1 LIG1 0.0573 23 H 0.7666 2.0869 2.2801 H 1 LIG1 0.0573 24 H 1.4940 2.5957 -0.1191 H 1 LIG1 0.0449 25 H 0.3766 3.9272 -0.1523 H 1 LIG1 0.0449 26 H -3.0356 0.6621 0.3403 H 1 LIG1 0.0622 27 H 0.3990 -1.3089 -1.3832 H 1 LIG1 0.0622 28 H -1.9357 0.2362 2.7928 H 1 LIG1 0.0621 29 H 1.7415 -1.3019 1.1337 H 1 LIG1 0.0621 30 H 3.7730 5.2673 0.4379 H 1 LIG1 0.0391 31 H 3.4268 3.8152 -0.4921 H 1 LIG1 0.0391 32 H 2.4417 5.2633 -0.7232 H 1 LIG1 0.0391 33 H 2.3173 5.9842 2.1715 H 1 LIG1 0.0391 34 H 0.8826 5.9595 1.1437 H 1 LIG1 0.0391 35 H 0.9256 5.0315 2.6477 H 1 LIG1 0.0391 36 H -4.5077 -0.4866 -1.2901 H 1 LIG1 0.0629 37 H -1.0815 -2.4548 -3.0106 H 1 LIG1 0.0629 38 H -1.6383 -1.2139 4.7856 H 1 LIG1 0.0618 39 H 2.0319 -2.7483 3.1284 H 1 LIG1 0.0618 40 H 0.3457 -2.7062 4.9578 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 2 4 1 3 2 7 1 4 3 8 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 21 1 10 5 9 ar 11 5 10 ar 12 6 11 ar 13 6 12 ar 14 7 8 1 15 7 22 1 16 7 23 1 17 8 24 1 18 8 25 1 19 9 15 ar 20 9 26 1 21 10 16 ar 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 18 ar 26 12 29 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 19 ar 34 15 36 1 35 16 19 ar 36 16 37 1 37 17 20 ar 38 17 38 1 39 18 20 ar 40 18 39 1 41 20 40 1 @MOLECULE BROMODIPHENHYDRAMINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR -4.6755 -2.1887 -3.0876 Br 1 LIG1 -0.0503 2 O 0.5650 1.1599 -0.0911 O.3 1 LIG1 -0.3661 3 N 1.6230 4.5304 1.1943 N.3 1 LIG1 -0.3062 4 C -0.5198 0.6055 0.6512 C.3 1 LIG1 0.1087 5 C -1.5282 -0.0619 -0.2718 C.ar 1 LIG1 -0.0144 6 C -0.0512 -0.3728 1.7206 C.ar 1 LIG1 -0.0145 7 C 1.3945 2.0765 0.6152 C.3 1 LIG1 0.0616 8 C 0.7493 3.4738 0.6861 C.3 1 LIG1 0.0218 9 C -2.8968 -0.0779 0.0741 C.ar 1 LIG1 -0.0547 10 C -1.1057 -0.6972 -1.4603 C.ar 1 LIG1 -0.0547 11 C 0.9660 -1.3091 1.4345 C.ar 1 LIG1 -0.0558 12 C -0.6505 -0.3662 2.9985 C.ar 1 LIG1 -0.0558 13 C 1.0153 5.8398 1.0017 C.3 1 LIG1 -0.0130 14 C 1.9667 4.3359 2.5984 C.3 1 LIG1 -0.0130 15 C -3.8346 -0.7098 -0.7656 C.ar 1 LIG1 -0.0474 16 C -2.0437 -1.3289 -2.2999 C.ar 1 LIG1 -0.0474 17 C 1.3885 -2.2214 2.4208 C.ar 1 LIG1 -0.0614 18 C -0.2278 -1.2789 3.9846 C.ar 1 LIG1 -0.0614 19 C -3.4085 -1.3343 -1.9535 C.ar 1 LIG1 0.0179 20 C 0.7925 -2.2057 3.6965 C.ar 1 LIG1 -0.0617 21 H -1.0481 1.4226 1.1434 H 1 LIG1 0.0697 22 H 1.6473 1.6938 1.6039 H 1 LIG1 0.0573 23 H 2.3324 2.1491 0.0641 H 1 LIG1 0.0573 24 H 0.4346 3.7367 -0.3248 H 1 LIG1 0.0449 25 H -0.1621 3.4392 1.2835 H 1 LIG1 0.0449 26 H -3.2316 0.3940 0.9863 H 1 LIG1 0.0622 27 H -0.0603 -0.7044 -1.7321 H 1 LIG1 0.0622 28 H 1.4250 -1.3281 0.4569 H 1 LIG1 0.0621 29 H -1.4363 0.3388 3.2270 H 1 LIG1 0.0621 30 H 1.6849 6.6315 1.3396 H 1 LIG1 0.0391 31 H 0.8028 6.0179 -0.0530 H 1 LIG1 0.0391 32 H 0.0798 5.9263 1.5562 H 1 LIG1 0.0391 33 H 2.6031 5.1464 2.9554 H 1 LIG1 0.0391 34 H 1.0731 4.3081 3.2234 H 1 LIG1 0.0391 35 H 2.5175 3.4077 2.7475 H 1 LIG1 0.0391 36 H -4.8806 -0.7167 -0.4969 H 1 LIG1 0.0629 37 H -1.7150 -1.8112 -3.2086 H 1 LIG1 0.0629 38 H 2.1689 -2.9341 2.1980 H 1 LIG1 0.0618 39 H -0.6875 -1.2688 4.9619 H 1 LIG1 0.0618 40 H 1.1161 -2.9057 4.4527 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 2 4 1 3 2 7 1 4 3 8 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 21 1 10 5 9 ar 11 5 10 ar 12 6 11 ar 13 6 12 ar 14 7 8 1 15 7 22 1 16 7 23 1 17 8 24 1 18 8 25 1 19 9 15 ar 20 9 26 1 21 10 16 ar 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 18 ar 26 12 29 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 19 ar 34 15 36 1 35 16 19 ar 36 16 37 1 37 17 20 ar 38 17 38 1 39 18 20 ar 40 18 39 1 41 20 40 1 @MOLECULE METHOTREXATE 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.7760 2.2527 1.7295 O.3 1 LIG1 -0.4793 2 O -1.3153 -2.3519 2.1361 O.2 1 LIG1 -0.2702 3 OXT 0.0190 0.9026 1.5608 O.2 1 LIG1 -0.2489 4 OE1 -6.4637 -0.2221 1.1583 O.3 1 LIG1 -0.4806 5 OE2 -6.0224 -2.4427 1.4845 O.2 1 LIG1 -0.2510 6 N 1.8001 -6.5042 -1.7214 N.pl3 1 LIG1 -0.3271 7 N -1.2776 -1.1424 0.2076 N.am 1 LIG1 -0.2983 8 N 4.0555 -7.7784 -4.0626 N.ar 1 LIG1 -0.2419 9 N 5.3188 -9.1536 -1.9330 N.ar 1 LIG1 -0.2324 10 N 6.2920 -10.6135 -3.4643 N.ar 1 LIG1 -0.1932 11 N 5.9022 -10.4053 -5.8261 N.ar 1 LIG1 -0.1978 12 N 4.5456 -8.7507 -6.6971 N.pl3 1 LIG1 -0.3413 13 N 7.2675 -12.0745 -4.9769 N.pl3 1 LIG1 -0.3274 14 CA -2.0343 0.0567 0.5935 C.3 1 LIG1 0.1209 15 CB -3.3969 -0.2470 1.2664 C.3 1 LIG1 -0.0140 16 C 1.1237 -5.4419 -1.0803 C.ar 1 LIG1 0.0298 17 CG -4.3524 -1.0614 0.3732 C.3 1 LIG1 0.0470 18 C 2.9920 -6.2162 -2.5205 C.3 1 LIG1 0.0555 19 C -0.2671 -3.3258 0.2377 C.ar 1 LIG1 0.0368 20 C -0.9885 -2.2222 0.9569 C.2 0 ACE0 0.2447 21 C 0.1763 -5.7136 -0.0643 C.ar 1 LIG1 -0.0399 22 C 1.3701 -4.0880 -1.4169 C.ar 1 LIG1 -0.0399 23 C -1.1760 1.0924 1.3390 C.2 1 LIG1 0.3253 24 C -0.5068 -4.6704 0.5896 C.ar 1 LIG1 -0.0479 25 C 0.6864 -3.0433 -0.7652 C.ar 1 LIG1 -0.0479 26 C 3.8941 -7.4098 -2.7827 C.ar 1 LIG1 0.0774 27 C 1.0366 -7.7269 -1.9612 C.3 1 LIG1 0.0011 28 CD -5.6860 -1.3383 1.0644 C.2 1 LIG1 0.3048 29 C 4.5227 -8.0929 -1.7270 C.ar 1 LIG1 0.0528 30 C 4.8549 -8.8460 -4.2786 C.ar 1 LIG1 0.1477 31 C 5.5017 -9.5528 -3.2100 C.ar 1 LIG1 0.1851 32 C 5.1162 -9.3504 -5.5747 C.ar 1 LIG1 0.1491 33 C 6.4468 -10.9771 -4.7451 C.ar 1 LIG1 0.2163 34 HA -2.2680 0.5444 -0.3533 H 1 LIG1 0.0614 35 HB1 -3.2546 -0.7507 2.2225 H 1 LIG1 0.0294 36 HB2 -3.8853 0.6970 1.5131 H 1 LIG1 0.0294 37 HG1 -4.5416 -0.5309 -0.5606 H 1 LIG1 0.0378 38 HG2 -3.9025 -2.0174 0.1039 H 1 LIG1 0.0378 39 H -0.9569 -1.1636 -0.7491 H 1 LIG1 0.1498 40 H 2.6817 -5.7784 -3.4705 H 1 LIG1 0.0529 41 H 3.6010 -5.4694 -2.0097 H 1 LIG1 0.0529 42 H -0.0303 -6.7298 0.2374 H 1 LIG1 0.0636 43 H 2.0793 -3.8219 -2.1858 H 1 LIG1 0.0636 44 H -1.2202 -4.9124 1.3644 H 1 LIG1 0.0626 45 H 0.9087 -2.0232 -1.0435 H 1 LIG1 0.0626 46 H 1.3701 -8.2352 -2.8661 H 1 LIG1 0.0428 47 H 1.1550 -8.4155 -1.1242 H 1 LIG1 0.0428 48 H -0.0259 -7.5154 -2.0876 H 1 LIG1 0.0428 49 H 4.3832 -7.7893 -0.6998 H 1 LIG1 0.0849 50 H -1.1748 2.8303 2.1738 H 1 LIG1 0.2951 51 HE1 -7.2876 -0.3977 1.5857 H 1 LIG1 0.2951 52 H 3.9370 -7.9500 -6.6060 H 1 LIG1 0.1438 53 H 4.7214 -9.0999 -7.6276 H 1 LIG1 0.1438 54 H 7.4373 -12.4138 -5.9121 H 1 LIG1 0.1452 55 H 7.7165 -12.5623 -4.2159 H 1 LIG1 0.1452 @BOND 1 1 23 1 2 1 50 1 3 2 20 2 4 3 23 2 5 4 28 1 6 4 51 1 7 5 28 2 8 6 16 1 9 6 18 1 10 6 27 1 11 7 20 am 12 7 39 1 13 7 14 1 14 8 26 ar 15 8 30 ar 16 9 29 ar 17 9 31 ar 18 10 31 ar 19 10 33 ar 20 11 32 ar 21 11 33 ar 22 12 32 1 23 12 52 1 24 12 53 1 25 13 33 1 26 13 54 1 27 13 55 1 28 14 15 1 29 14 23 1 30 14 34 1 31 15 17 1 32 15 35 1 33 15 36 1 34 16 21 ar 35 16 22 ar 36 17 28 1 37 17 37 1 38 17 38 1 39 18 26 1 40 18 40 1 41 18 41 1 42 19 20 1 43 19 24 ar 44 19 25 ar 45 21 24 ar 46 21 42 1 47 22 25 ar 48 22 43 1 49 24 44 1 50 25 45 1 51 26 29 ar 52 27 46 1 53 27 47 1 54 27 48 1 55 29 49 1 56 30 31 ar 57 30 32 ar @MOLECULE METHOTREXATE 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.4911 2.0233 -0.5836 O.3 1 LIG1 -0.4793 2 O -3.3109 -2.6185 -0.5505 O.2 1 LIG1 -0.2702 3 OXT -2.6789 0.5417 -2.0730 O.2 1 LIG1 -0.2489 4 OE1 -4.0854 0.0956 4.3516 O.3 1 LIG1 -0.4806 5 OE2 -4.0583 -2.1801 4.1225 O.2 1 LIG1 -0.2510 6 N 1.6611 -6.5252 -1.9091 N.pl3 1 LIG1 -0.3271 7 N -1.5781 -1.1837 -0.2007 N.am 1 LIG1 -0.2983 8 N 4.6682 -7.7003 -3.2381 N.ar 1 LIG1 -0.2419 9 N 3.1405 -9.4473 -4.8618 N.ar 1 LIG1 -0.2324 10 N 5.0196 -10.7872 -5.1736 N.ar 1 LIG1 -0.1932 11 N 7.1335 -10.2457 -4.1678 N.ar 1 LIG1 -0.1978 12 N 7.4100 -8.3734 -2.8433 N.pl3 1 LIG1 -0.3413 13 N 6.8817 -12.1307 -5.4927 N.pl3 1 LIG1 -0.3274 14 CA -2.2792 0.0231 0.2591 C.3 1 LIG1 0.1209 15 CB -3.2894 -0.2329 1.4061 C.3 1 LIG1 -0.0140 16 C 0.7534 -5.4934 -1.5797 C.ar 1 LIG1 0.0298 17 CG -2.6422 -0.8337 2.6688 C.3 1 LIG1 0.0470 18 C 2.7428 -6.2523 -2.8564 C.3 1 LIG1 0.0555 19 C -1.1063 -3.4391 -0.8934 C.ar 1 LIG1 0.0368 20 C -2.1053 -2.3721 -0.5482 C.2 0 ACE0 0.2447 21 C -0.4649 -5.8006 -0.9277 C.ar 1 LIG1 -0.0399 22 C 1.0185 -4.1372 -1.8920 C.ar 1 LIG1 -0.0399 23 C -2.8351 0.8703 -0.8979 C.2 1 LIG1 0.3253 24 C -1.3849 -4.7887 -0.5930 C.ar 1 LIG1 -0.0479 25 C 0.1003 -3.1234 -1.5563 C.ar 1 LIG1 -0.0479 26 C 3.3684 -7.4831 -3.4898 C.ar 1 LIG1 0.0774 27 C 1.7810 -7.6300 -0.9601 C.3 1 LIG1 0.0011 28 CD -3.6640 -1.0683 3.7796 C.2 1 LIG1 0.3048 29 C 2.6120 -8.3508 -4.2968 C.ar 1 LIG1 0.0528 30 C 5.2080 -8.8028 -3.8027 C.ar 1 LIG1 0.1477 31 C 4.4467 -9.6972 -4.6275 C.ar 1 LIG1 0.1851 32 C 6.5652 -9.1616 -3.6243 C.ar 1 LIG1 0.1491 33 C 6.3179 -10.9987 -4.9161 C.ar 1 LIG1 0.2163 34 HA -1.4923 0.6465 0.6844 H 1 LIG1 0.0614 35 HB1 -3.7556 0.7142 1.6819 H 1 LIG1 0.0294 36 HB2 -4.1105 -0.8647 1.0672 H 1 LIG1 0.0294 37 HG1 -2.1646 -1.7862 2.4374 H 1 LIG1 0.0378 38 HG2 -1.8587 -0.1738 3.0427 H 1 LIG1 0.0378 39 H -0.5719 -1.1140 -0.2356 H 1 LIG1 0.1498 40 H 2.3646 -5.6374 -3.6738 H 1 LIG1 0.0529 41 H 3.5151 -5.6704 -2.3511 H 1 LIG1 0.0529 42 H -0.7169 -6.8227 -0.6863 H 1 LIG1 0.0636 43 H 1.9325 -3.8442 -2.3857 H 1 LIG1 0.0636 44 H -2.3080 -5.0582 -0.0999 H 1 LIG1 0.0626 45 H 0.3342 -2.1020 -1.8196 H 1 LIG1 0.0626 46 H 2.7875 -8.0487 -0.9597 H 1 LIG1 0.0428 47 H 1.5707 -7.3047 0.0595 H 1 LIG1 0.0428 48 H 1.0840 -8.4271 -1.2197 H 1 LIG1 0.0428 49 H 1.5651 -8.1677 -4.4902 H 1 LIG1 0.0849 50 H -3.7924 2.4806 -1.3534 H 1 LIG1 0.2951 51 HE1 -4.7166 -0.0540 5.0384 H 1 LIG1 0.2951 52 H 7.0701 -7.5367 -2.3915 H 1 LIG1 0.1438 53 H 8.3798 -8.6170 -2.7057 H 1 LIG1 0.1438 54 H 7.8532 -12.3634 -5.3493 H 1 LIG1 0.1452 55 H 6.3346 -12.7511 -6.0710 H 1 LIG1 0.1452 @BOND 1 1 23 1 2 1 50 1 3 2 20 2 4 3 23 2 5 4 28 1 6 4 51 1 7 5 28 2 8 6 16 1 9 6 18 1 10 6 27 1 11 7 20 am 12 7 39 1 13 7 14 1 14 8 26 ar 15 8 30 ar 16 9 29 ar 17 9 31 ar 18 10 31 ar 19 10 33 ar 20 11 32 ar 21 11 33 ar 22 12 32 1 23 12 52 1 24 12 53 1 25 13 33 1 26 13 54 1 27 13 55 1 28 14 15 1 29 14 23 1 30 14 34 1 31 15 17 1 32 15 35 1 33 15 36 1 34 16 21 ar 35 16 22 ar 36 17 28 1 37 17 37 1 38 17 38 1 39 18 26 1 40 18 40 1 41 18 41 1 42 19 20 1 43 19 24 ar 44 19 25 ar 45 21 24 ar 46 21 42 1 47 22 25 ar 48 22 43 1 49 24 44 1 50 25 45 1 51 26 29 ar 52 27 46 1 53 27 47 1 54 27 48 1 55 29 49 1 56 30 31 ar 57 30 32 ar @MOLECULE HEXYLCAINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5890 1.4417 -0.0939 O.3 1 LIG1 -0.4569 2 O 2.6992 2.0374 -0.7197 O.2 1 LIG1 -0.2450 3 N -0.8149 0.0071 -2.2125 N.3 1 LIG1 -0.3098 4 C -2.0974 -0.4412 -2.7399 C.3 1 LIG1 0.0078 5 C -2.4986 0.5104 -3.8834 C.3 1 LIG1 -0.0375 6 C -2.0128 -1.8963 -3.2518 C.3 1 LIG1 -0.0375 7 C -3.8175 0.0737 -4.5408 C.3 1 LIG1 -0.0516 8 C -3.3290 -2.3329 -3.9162 C.3 1 LIG1 -0.0516 9 C -3.7318 -1.3742 -5.0475 C.3 1 LIG1 -0.0530 10 C -0.5405 -0.5229 -0.8838 C.3 1 LIG1 0.0331 11 C 0.7814 0.0552 -0.3556 C.3 1 LIG1 0.1130 12 C 1.2289 -0.6354 0.9408 C.3 1 LIG1 -0.0265 13 C 1.5751 2.3394 -0.3140 C.2 1 LIG1 0.3395 14 C 1.1619 3.7393 -0.0074 C.ar 1 LIG1 0.0590 15 C 2.0988 4.7878 -0.1610 C.ar 1 LIG1 -0.0478 16 C -0.1475 4.0529 0.4336 C.ar 1 LIG1 -0.0478 17 C 1.7375 6.1198 0.1203 C.ar 1 LIG1 -0.0610 18 C -0.5071 5.3856 0.7144 C.ar 1 LIG1 -0.0610 19 C 0.4344 6.4195 0.5584 C.ar 1 LIG1 -0.0617 20 H -2.8527 -0.3704 -1.9555 H 1 LIG1 0.0460 21 H -2.5994 1.5285 -3.5050 H 1 LIG1 0.0280 22 H -1.7127 0.5387 -4.6400 H 1 LIG1 0.0280 23 H -1.1979 -1.9909 -3.9711 H 1 LIG1 0.0280 24 H -1.7865 -2.5824 -2.4358 H 1 LIG1 0.0280 25 H -4.6319 0.1624 -3.8207 H 1 LIG1 0.0266 26 H -4.0606 0.7428 -5.3667 H 1 LIG1 0.0266 27 H -3.2300 -3.3463 -4.3062 H 1 LIG1 0.0266 28 H -4.1212 -2.3664 -3.1672 H 1 LIG1 0.0266 29 H -4.6899 -1.6783 -5.4700 H 1 LIG1 0.0265 30 H -3.0030 -1.4363 -5.8567 H 1 LIG1 0.0265 31 H -0.0692 -0.2285 -2.8519 H 1 LIG1 0.1223 32 H -1.3581 -0.2821 -0.2029 H 1 LIG1 0.0460 33 H -0.4661 -1.6090 -0.9334 H 1 LIG1 0.0460 34 H 1.5492 -0.0950 -1.1164 H 1 LIG1 0.0744 35 H 0.4869 -0.5134 1.7305 H 1 LIG1 0.0266 36 H 1.3776 -1.7039 0.7836 H 1 LIG1 0.0266 37 H 2.1712 -0.2221 1.3014 H 1 LIG1 0.0266 38 H 3.1051 4.5810 -0.4962 H 1 LIG1 0.0626 39 H -0.8943 3.2829 0.5622 H 1 LIG1 0.0626 40 H 2.4616 6.9120 -0.0004 H 1 LIG1 0.0618 41 H -1.5080 5.6143 1.0498 H 1 LIG1 0.0618 42 H 0.1574 7.4410 0.7739 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 12 1 28 11 34 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 14 1 33 14 15 ar 34 14 16 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 19 ar 40 17 40 1 41 18 19 ar 42 18 41 1 43 19 42 1 @MOLECULE HEXYLCAINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0862 1.3339 0.2935 O.3 1 LIG1 -0.4569 2 O -0.5355 2.8920 1.8381 O.2 1 LIG1 -0.2450 3 N -2.1477 0.1029 -1.0977 N.3 1 LIG1 -0.3098 4 C -2.6463 -0.7025 -2.2052 C.3 1 LIG1 0.0078 5 C -3.9669 -0.0755 -2.6921 C.3 1 LIG1 -0.0375 6 C -1.6179 -0.7573 -3.3568 C.3 1 LIG1 -0.0375 7 C -4.5316 -0.8287 -3.9071 C.3 1 LIG1 -0.0516 8 C -2.1829 -1.5047 -4.5760 C.3 1 LIG1 -0.0516 9 C -3.5066 -0.8850 -5.0502 C.3 1 LIG1 -0.0530 10 C -1.1832 -0.6161 -0.2772 C.3 1 LIG1 0.0331 11 C -0.6995 0.2916 0.8635 C.3 1 LIG1 0.1130 12 C 0.1546 -0.4788 1.8811 C.3 1 LIG1 -0.0265 13 C 0.0955 2.5756 0.8278 C.2 1 LIG1 0.3395 14 C 0.9555 3.5262 0.0655 C.ar 1 LIG1 0.0590 15 C 1.0771 4.8624 0.5132 C.ar 1 LIG1 -0.0478 16 C 1.6569 3.1302 -1.1003 C.ar 1 LIG1 -0.0478 17 C 1.8811 5.7832 -0.1864 C.ar 1 LIG1 -0.0610 18 C 2.4605 4.0526 -1.7987 C.ar 1 LIG1 -0.0610 19 C 2.5734 5.3789 -1.3427 C.ar 1 LIG1 -0.0617 20 H -2.8572 -1.7126 -1.8501 H 1 LIG1 0.0460 21 H -4.7024 -0.0794 -1.8866 H 1 LIG1 0.0280 22 H -3.8082 0.9703 -2.9603 H 1 LIG1 0.0280 23 H -1.3375 0.2546 -3.6533 H 1 LIG1 0.0280 24 H -0.7004 -1.2502 -3.0361 H 1 LIG1 0.0280 25 H -4.8084 -1.8418 -3.6128 H 1 LIG1 0.0266 26 H -5.4464 -0.3457 -4.2516 H 1 LIG1 0.0266 27 H -1.4557 -1.4933 -5.3885 H 1 LIG1 0.0266 28 H -2.3422 -2.5526 -4.3189 H 1 LIG1 0.0266 29 H -3.9097 -1.4605 -5.8840 H 1 LIG1 0.0265 30 H -3.3245 0.1218 -5.4284 H 1 LIG1 0.0265 31 H -1.7393 0.9588 -1.4461 H 1 LIG1 0.1223 32 H -1.6634 -1.5051 0.1336 H 1 LIG1 0.0460 33 H -0.3329 -0.9500 -0.8716 H 1 LIG1 0.0460 34 H -1.5742 0.6996 1.3729 H 1 LIG1 0.0744 35 H 0.4861 0.1724 2.6903 H 1 LIG1 0.0266 36 H -0.4126 -1.2954 2.3284 H 1 LIG1 0.0266 37 H 1.0414 -0.9054 1.4113 H 1 LIG1 0.0266 38 H 0.5545 5.1951 1.3987 H 1 LIG1 0.0626 39 H 1.5916 2.1200 -1.4773 H 1 LIG1 0.0626 40 H 1.9663 6.8009 0.1652 H 1 LIG1 0.0618 41 H 2.9912 3.7410 -2.6863 H 1 LIG1 0.0618 42 H 3.1899 6.0851 -1.8791 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 12 1 28 11 34 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 14 1 33 14 15 ar 34 14 16 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 19 ar 40 17 40 1 41 18 19 ar 42 18 41 1 43 19 42 1 @MOLECULE PHENOXYBENZAMINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3762 0.8567 0.6582 N.3 1 LIG1 -0.2912 2 C -1.2599 -0.0998 -0.0169 C.3 1 LIG1 0.0245 3 C 0.8554 0.2442 1.1872 C.3 1 LIG1 0.0420 4 C 0.5295 -0.5445 2.4766 C.3 1 LIG1 0.1048 5 O 1.7111 -0.8538 3.2094 O.3 1 LIG1 -0.4904 6 C -2.6772 0.4102 -0.2210 C.ar 1 LIG1 -0.0334 7 C 2.3113 0.1251 3.9757 C.ar 1 LIG1 0.1206 8 CL 0.4294 4.6756 -0.4291 Cl 1 LIG1 -0.1241 9 C -0.1052 2.0198 -0.1942 C.3 1 LIG1 0.0131 10 C 0.2702 3.2576 0.6368 C.3 1 LIG1 0.0354 11 C 1.6227 -0.6180 0.1611 C.3 1 LIG1 -0.0463 12 C -3.2456 0.4279 -1.5121 C.ar 1 LIG1 -0.0573 13 C -3.4348 0.8607 0.8812 C.ar 1 LIG1 -0.0573 14 C 3.5029 -0.2329 4.6400 C.ar 1 LIG1 -0.0199 15 C 1.8124 1.4437 4.1360 C.ar 1 LIG1 -0.0199 16 C -4.5597 0.8992 -1.7003 C.ar 1 LIG1 -0.0615 17 C -4.7486 1.3320 0.6925 C.ar 1 LIG1 -0.0615 18 C 2.4990 2.3742 4.9403 C.ar 1 LIG1 -0.0583 19 C 4.1893 0.6966 5.4450 C.ar 1 LIG1 -0.0583 20 C 3.6873 2.0022 5.5954 C.ar 1 LIG1 -0.0615 21 C -5.3110 1.3518 -0.5985 C.ar 1 LIG1 -0.0617 22 H -0.8331 -0.3846 -0.9796 H 1 LIG1 0.0476 23 H -1.3425 -1.0140 0.5698 H 1 LIG1 0.0476 24 H 1.5227 1.0524 1.4761 H 1 LIG1 0.0493 25 H -0.1933 -0.0238 3.1061 H 1 LIG1 0.0712 26 H 0.0569 -1.4935 2.2241 H 1 LIG1 0.0712 27 H 0.6641 1.7967 -0.9330 H 1 LIG1 0.0438 28 H -0.9996 2.2780 -0.7611 H 1 LIG1 0.0438 29 H -0.5003 3.4852 1.3741 H 1 LIG1 0.0442 30 H 1.2178 3.1435 1.1616 H 1 LIG1 0.0442 31 H 2.5707 -0.9537 0.5822 H 1 LIG1 0.0246 32 H 1.0675 -1.5122 -0.1228 H 1 LIG1 0.0246 33 H 1.8574 -0.0649 -0.7476 H 1 LIG1 0.0246 34 H -2.6758 0.0831 -2.3626 H 1 LIG1 0.0621 35 H -3.0072 0.8477 1.8733 H 1 LIG1 0.0621 36 H 3.8957 -1.2330 4.5298 H 1 LIG1 0.0654 37 H 0.9065 1.7714 3.6501 H 1 LIG1 0.0654 38 H -4.9913 0.9135 -2.6903 H 1 LIG1 0.0618 39 H -5.3246 1.6782 1.5380 H 1 LIG1 0.0618 40 H 2.1121 3.3762 5.0544 H 1 LIG1 0.0619 41 H 5.1010 0.4071 5.9466 H 1 LIG1 0.0619 42 H 4.2125 2.7167 6.2121 H 1 LIG1 0.0618 43 H -6.3185 1.7133 -0.7433 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 2 6 1 5 2 22 1 6 2 23 1 7 3 4 1 8 3 11 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 7 1 14 6 12 ar 15 6 13 ar 16 7 14 ar 17 7 15 ar 18 8 10 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 12 16 ar 28 12 34 1 29 13 17 ar 30 13 35 1 31 14 19 ar 32 14 36 1 33 15 18 ar 34 15 37 1 35 16 21 ar 36 16 38 1 37 17 21 ar 38 17 39 1 39 18 20 ar 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 44 21 43 1 @MOLECULE PHENOXYBENZAMINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7636 0.4837 0.7435 N.3 1 LIG1 -0.2912 2 C -1.7014 -0.4254 0.0770 C.3 1 LIG1 0.0245 3 C 0.2563 -0.2724 1.4964 C.3 1 LIG1 0.0420 4 C 1.0547 0.6414 2.4440 C.3 1 LIG1 0.1048 5 O 1.7823 -0.1633 3.3625 O.3 1 LIG1 -0.4904 6 C -3.0114 0.2265 -0.3310 C.ar 1 LIG1 -0.0334 7 C 2.5729 0.4674 4.2991 C.ar 1 LIG1 0.1206 8 CL -1.9453 3.4739 0.6662 Cl 1 LIG1 -0.1241 9 C -0.2350 1.4961 -0.1846 C.3 1 LIG1 0.0131 10 C -0.2717 2.9163 0.4095 C.3 1 LIG1 0.0354 11 C 1.1852 -1.1394 0.6139 C.3 1 LIG1 -0.0463 12 C -3.3172 0.4237 -1.6943 C.ar 1 LIG1 -0.0573 13 C -3.9337 0.6312 0.6568 C.ar 1 LIG1 -0.0573 14 C 3.2948 -0.3579 5.1861 C.ar 1 LIG1 -0.0199 15 C 2.6992 1.8750 4.4200 C.ar 1 LIG1 -0.0199 16 C -4.5332 1.0299 -2.0658 C.ar 1 LIG1 -0.0615 17 C -5.1495 1.2373 0.2849 C.ar 1 LIG1 -0.0615 18 C 3.5324 2.4336 5.4092 C.ar 1 LIG1 -0.0583 19 C 4.1277 0.2002 6.1750 C.ar 1 LIG1 -0.0583 20 C 4.2471 1.5976 6.2870 C.ar 1 LIG1 -0.0615 21 C -5.4490 1.4375 -1.0765 C.ar 1 LIG1 -0.0617 22 H -1.2328 -0.8749 -0.7992 H 1 LIG1 0.0476 23 H -1.9563 -1.2463 0.7485 H 1 LIG1 0.0476 24 H -0.2978 -0.9543 2.1430 H 1 LIG1 0.0493 25 H 1.7419 1.2697 1.8753 H 1 LIG1 0.0712 26 H 0.3690 1.2849 2.9979 H 1 LIG1 0.0712 27 H 0.7819 1.2570 -0.4889 H 1 LIG1 0.0438 28 H -0.8115 1.5111 -1.1094 H 1 LIG1 0.0438 29 H 0.2533 2.9952 1.3592 H 1 LIG1 0.0442 30 H 0.1967 3.6217 -0.2769 H 1 LIG1 0.0442 31 H 1.8323 -0.5437 -0.0284 H 1 LIG1 0.0246 32 H 1.8398 -1.7481 1.2379 H 1 LIG1 0.0246 33 H 0.6304 -1.8328 -0.0169 H 1 LIG1 0.0246 34 H -2.6190 0.1153 -2.4585 H 1 LIG1 0.0621 35 H -3.7051 0.4837 1.7023 H 1 LIG1 0.0621 36 H 3.2086 -1.4317 5.1066 H 1 LIG1 0.0654 37 H 2.1670 2.5491 3.7664 H 1 LIG1 0.0654 38 H -4.7632 1.1828 -3.1099 H 1 LIG1 0.0618 39 H -5.8509 1.5502 1.0442 H 1 LIG1 0.0618 40 H 3.6226 3.5065 5.4943 H 1 LIG1 0.0619 41 H 4.6746 -0.4444 6.8472 H 1 LIG1 0.0619 42 H 4.8853 2.0275 7.0450 H 1 LIG1 0.0618 43 H -6.3808 1.9032 -1.3617 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 2 6 1 5 2 22 1 6 2 23 1 7 3 4 1 8 3 11 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 7 1 14 6 12 ar 15 6 13 ar 16 7 14 ar 17 7 15 ar 18 8 10 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 12 16 ar 28 12 34 1 29 13 17 ar 30 13 35 1 31 14 19 ar 32 14 36 1 33 15 18 ar 34 15 37 1 35 16 21 ar 36 16 38 1 37 17 21 ar 38 17 39 1 39 18 20 ar 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 44 21 43 1 @MOLECULE PHENOXYBENZAMINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2061 -0.1718 -0.0831 N.3 1 LIG1 -0.2912 2 C -0.5432 -0.1481 1.3450 C.3 1 LIG1 0.0245 3 C 1.1551 -0.6951 -0.2883 C.3 1 LIG1 0.0420 4 C 1.6773 -0.2900 -1.6817 C.3 1 LIG1 0.1048 5 O 3.0806 -0.5126 -1.7283 O.3 1 LIG1 -0.4904 6 C -1.7656 0.6817 1.6923 C.ar 1 LIG1 -0.0334 7 C 3.7526 -0.2109 -2.8935 C.ar 1 LIG1 0.1206 8 CL -3.3639 -0.7163 -2.5606 Cl 1 LIG1 -0.1241 9 C -1.2298 -0.8584 -0.8825 C.3 1 LIG1 0.0131 10 C -2.2068 0.1439 -1.5152 C.3 1 LIG1 0.0354 11 C 1.2869 -2.2128 -0.0263 C.3 1 LIG1 -0.0463 12 C -2.9467 0.0550 2.1427 C.ar 1 LIG1 -0.0573 13 C -1.7250 2.0860 1.5622 C.ar 1 LIG1 -0.0573 14 C 5.1415 -0.4555 -2.9116 C.ar 1 LIG1 -0.0199 15 C 3.1379 0.3227 -4.0550 C.ar 1 LIG1 -0.0199 16 C -4.0818 0.8282 2.4554 C.ar 1 LIG1 -0.0615 17 C -2.8604 2.8584 1.8753 C.ar 1 LIG1 -0.0615 18 C 3.9048 0.6011 -5.2035 C.ar 1 LIG1 -0.0583 19 C 5.9084 -0.1774 -4.0595 C.ar 1 LIG1 -0.0583 20 C 5.2897 0.3516 -5.2072 C.ar 1 LIG1 -0.0615 21 C -4.0390 2.2296 2.3214 C.ar 1 LIG1 -0.0617 22 H -0.6796 -1.1632 1.7193 H 1 LIG1 0.0476 23 H 0.2898 0.2763 1.9068 H 1 LIG1 0.0476 24 H 1.7988 -0.1817 0.4274 H 1 LIG1 0.0493 25 H 1.1846 -0.8642 -2.4670 H 1 LIG1 0.0712 26 H 1.4734 0.7681 -1.8558 H 1 LIG1 0.0712 27 H -0.7742 -1.4145 -1.7001 H 1 LIG1 0.0438 28 H -1.7611 -1.5977 -0.2813 H 1 LIG1 0.0438 29 H -2.7874 0.6905 -0.7743 H 1 LIG1 0.0442 30 H -1.6800 0.8708 -2.1339 H 1 LIG1 0.0442 31 H 0.7067 -2.8090 -0.7300 H 1 LIG1 0.0246 32 H 2.3260 -2.5276 -0.1250 H 1 LIG1 0.0246 33 H 0.9723 -2.4837 0.9809 H 1 LIG1 0.0246 34 H -2.9878 -1.0197 2.2441 H 1 LIG1 0.0621 35 H -0.8239 2.5711 1.2163 H 1 LIG1 0.0621 36 H 5.6239 -0.8615 -2.0346 H 1 LIG1 0.0654 37 H 2.0790 0.5283 -4.0910 H 1 LIG1 0.0654 38 H -4.9857 0.3460 2.7973 H 1 LIG1 0.0618 39 H -2.8273 3.9330 1.7722 H 1 LIG1 0.0618 40 H 3.4285 1.0074 -6.0836 H 1 LIG1 0.0619 41 H 6.9711 -0.3700 -4.0587 H 1 LIG1 0.0619 42 H 5.8763 0.5656 -6.0885 H 1 LIG1 0.0618 43 H -4.9098 2.8219 2.5609 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 2 6 1 5 2 22 1 6 2 23 1 7 3 4 1 8 3 11 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 7 1 14 6 12 ar 15 6 13 ar 16 7 14 ar 17 7 15 ar 18 8 10 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 12 16 ar 28 12 34 1 29 13 17 ar 30 13 35 1 31 14 19 ar 32 14 36 1 33 15 18 ar 34 15 37 1 35 16 21 ar 36 16 38 1 37 17 21 ar 38 17 39 1 39 18 20 ar 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 44 21 43 1 @MOLECULE PHENOXYBENZAMINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4041 -0.3816 -0.5589 N.3 1 LIG1 -0.2912 2 C -0.7435 -0.5786 0.8546 C.3 1 LIG1 0.0245 3 C 0.8080 -1.1077 -0.9772 C.3 1 LIG1 0.0420 4 C 2.0613 -0.3700 -0.4519 C.3 1 LIG1 0.1048 5 O 3.2423 -0.8178 -1.1103 O.3 1 LIG1 -0.4904 6 C -1.7328 0.4397 1.3974 C.ar 1 LIG1 -0.0334 7 C 3.5247 -0.3635 -2.3829 C.ar 1 LIG1 0.1206 8 CL -2.9449 -0.1625 -3.7072 Cl 1 LIG1 -0.1241 9 C -1.5555 -0.6628 -1.4239 C.3 1 LIG1 0.0131 10 C -1.4534 0.0821 -2.7650 C.3 1 LIG1 0.0354 11 C 0.8135 -2.6029 -0.5904 C.3 1 LIG1 -0.0463 12 C -2.9287 0.0099 2.0104 C.ar 1 LIG1 -0.0573 13 C -1.4564 1.8202 1.2986 C.ar 1 LIG1 -0.0573 14 C 4.6848 -0.8800 -2.9966 C.ar 1 LIG1 -0.0199 15 C 2.7368 0.5751 -3.0981 C.ar 1 LIG1 -0.0199 16 C -3.8444 0.9541 2.5146 C.ar 1 LIG1 -0.0615 17 C -2.3724 2.7638 1.8028 C.ar 1 LIG1 -0.0615 18 C 3.1076 0.9770 -4.3962 C.ar 1 LIG1 -0.0583 19 C 5.0567 -0.4780 -4.2939 C.ar 1 LIG1 -0.0583 20 C 4.2673 0.4515 -4.9953 C.ar 1 LIG1 -0.0615 21 C -3.5668 2.3309 2.4104 C.ar 1 LIG1 -0.0617 22 H -1.1368 -1.5848 1.0056 H 1 LIG1 0.0476 23 H 0.1513 -0.4982 1.4707 H 1 LIG1 0.0476 24 H 0.8539 -1.0665 -2.0626 H 1 LIG1 0.0493 25 H 1.9622 0.7138 -0.5255 H 1 LIG1 0.0712 26 H 2.1957 -0.5728 0.6105 H 1 LIG1 0.0712 27 H -1.6791 -1.7342 -1.5800 H 1 LIG1 0.0438 28 H -2.4715 -0.3224 -0.9411 H 1 LIG1 0.0438 29 H -1.3337 1.1550 -2.6111 H 1 LIG1 0.0442 30 H -0.6251 -0.2662 -3.3805 H 1 LIG1 0.0442 31 H 1.6840 -3.1013 -1.0175 H 1 LIG1 0.0246 32 H 0.8621 -2.7491 0.4887 H 1 LIG1 0.0246 33 H -0.0663 -3.1272 -0.9617 H 1 LIG1 0.0246 34 H -3.1494 -1.0442 2.0937 H 1 LIG1 0.0621 35 H -0.5416 2.1568 0.8328 H 1 LIG1 0.0621 36 H 5.2966 -1.5945 -2.4655 H 1 LIG1 0.0654 37 H 1.8391 1.0010 -2.6775 H 1 LIG1 0.0654 38 H -4.7599 0.6220 2.9814 H 1 LIG1 0.0618 39 H -2.1585 3.8195 1.7233 H 1 LIG1 0.0618 40 H 2.5001 1.6905 -4.9332 H 1 LIG1 0.0619 41 H 5.9478 -0.8833 -4.7503 H 1 LIG1 0.0619 42 H 4.5506 0.7609 -5.9907 H 1 LIG1 0.0618 43 H -4.2693 3.0545 2.7970 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 2 6 1 5 2 22 1 6 2 23 1 7 3 4 1 8 3 11 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 7 1 14 6 12 ar 15 6 13 ar 16 7 14 ar 17 7 15 ar 18 8 10 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 12 16 ar 28 12 34 1 29 13 17 ar 30 13 35 1 31 14 19 ar 32 14 36 1 33 15 18 ar 34 15 37 1 35 16 21 ar 36 16 38 1 37 17 21 ar 38 17 39 1 39 18 20 ar 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 44 21 43 1 @MOLECULE CARBINOXAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3371 1.2270 0.5229 C.3 1 LIG1 0.1254 2 N 1.6327 2.5355 1.1463 N.ar 1 LIG1 -0.2569 3 C -0.3053 -0.2649 0.8234 C.ar 1 LIG1 -0.0130 4 C 1.0620 1.7433 0.2105 C.ar 1 LIG1 0.0744 5 C -0.6402 -1.2121 -0.1697 C.ar 1 LIG1 -0.0544 6 C 0.0932 -0.7127 2.1014 C.ar 1 LIG1 -0.0544 7 C -0.1981 -3.0301 1.3967 C.ar 1 LIG1 0.0410 8 N -2.9201 4.4546 -2.1322 N.3 1 LIG1 -0.3062 9 O -1.2674 1.5299 -0.5132 O.3 1 LIG1 -0.3646 10 C -0.5891 -2.5901 0.1174 C.ar 1 LIG1 -0.0430 11 C 0.1443 -2.0907 2.3884 C.ar 1 LIG1 -0.0430 12 CL -0.1351 -4.7182 1.7476 Cl 1 LIG1 -0.0835 13 C -1.5746 2.9109 -0.6451 C.3 1 LIG1 0.0616 14 C 2.8723 3.0123 0.9040 C.ar 1 LIG1 0.0280 15 C -2.5964 3.0724 -1.7806 C.3 1 LIG1 0.0218 16 C 1.7042 1.3980 -0.9984 C.ar 1 LIG1 -0.0375 17 C -3.7059 4.5045 -3.3573 C.3 1 LIG1 -0.0130 18 C -3.6179 5.1513 -1.0575 C.3 1 LIG1 -0.0130 19 C 3.5954 2.7256 -0.2705 C.ar 1 LIG1 -0.0436 20 C 2.9964 1.9006 -1.2412 C.ar 1 LIG1 -0.0585 21 H -0.6958 1.7116 1.4338 H 1 LIG1 0.0712 22 H -0.9351 -0.8880 -1.1570 H 1 LIG1 0.0622 23 H 0.3632 0.0018 2.8655 H 1 LIG1 0.0622 24 H -0.8483 -3.3088 -0.6461 H 1 LIG1 0.0632 25 H 0.4484 -2.4256 3.3692 H 1 LIG1 0.0632 26 H -1.9780 3.2855 0.2961 H 1 LIG1 0.0573 27 H -0.6757 3.4847 -0.8740 H 1 LIG1 0.0573 28 H 3.3012 3.6418 1.6696 H 1 LIG1 0.0829 29 H -2.1854 2.5750 -2.6603 H 1 LIG1 0.0449 30 H -3.5090 2.5300 -1.5290 H 1 LIG1 0.0449 31 H 1.2150 0.7638 -1.7231 H 1 LIG1 0.0636 32 H -3.9099 5.5363 -3.6455 H 1 LIG1 0.0391 33 H -3.1696 4.0336 -4.1819 H 1 LIG1 0.0391 34 H -4.6604 3.9906 -3.2352 H 1 LIG1 0.0391 35 H -3.8632 6.1715 -1.3549 H 1 LIG1 0.0391 36 H -4.5470 4.6434 -0.7955 H 1 LIG1 0.0391 37 H -3.0006 5.2195 -0.1622 H 1 LIG1 0.0391 38 H 4.5854 3.1296 -0.4221 H 1 LIG1 0.0633 39 H 3.5181 1.6581 -2.1552 H 1 LIG1 0.0619 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 21 1 5 2 4 ar 6 2 14 ar 7 3 5 ar 8 3 6 ar 9 4 16 ar 10 5 10 ar 11 5 22 1 12 6 11 ar 13 6 23 1 14 7 11 ar 15 7 12 1 16 7 10 ar 17 8 15 1 18 8 17 1 19 8 18 1 20 9 13 1 21 10 24 1 22 11 25 1 23 13 15 1 24 13 26 1 25 13 27 1 26 14 19 ar 27 14 28 1 28 15 29 1 29 15 30 1 30 16 20 ar 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 39 1 @MOLECULE CARBINOXAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0883 0.8442 -0.8457 C.3 1 LIG1 0.1254 2 N 0.8905 2.6793 0.5701 N.ar 1 LIG1 -0.2569 3 C -0.2916 -0.2881 0.0959 C.ar 1 LIG1 -0.0130 4 C 1.2316 1.6626 -0.2553 C.ar 1 LIG1 0.0744 5 C 0.3259 -1.5515 -0.0286 C.ar 1 LIG1 -0.0544 6 C -1.2392 -0.0764 1.1211 C.ar 1 LIG1 -0.0544 7 C -0.9631 -2.3820 1.8696 C.ar 1 LIG1 0.0410 8 N -2.3847 4.4587 -1.6722 N.3 1 LIG1 -0.3062 9 O -1.0536 1.6336 -1.1687 O.3 1 LIG1 -0.3646 10 C -0.0111 -2.5962 0.8540 C.ar 1 LIG1 -0.0430 11 C -1.5760 -1.1211 2.0036 C.ar 1 LIG1 -0.0430 12 CL -1.3750 -3.6618 2.9509 Cl 1 LIG1 -0.0835 13 C -0.8765 2.5043 -2.2786 C.3 1 LIG1 0.0616 14 C 1.8806 3.4143 1.1185 C.ar 1 LIG1 0.0280 15 C -2.1678 3.2983 -2.5384 C.3 1 LIG1 0.0218 16 C 2.5722 1.3341 -0.5508 C.ar 1 LIG1 -0.0375 17 C -3.5033 5.2573 -2.1538 C.3 1 LIG1 -0.0130 18 C -2.5960 4.0875 -0.2778 C.3 1 LIG1 -0.0130 19 C 3.2471 3.1700 0.8798 C.ar 1 LIG1 -0.0436 20 C 3.5979 2.1058 0.0278 C.ar 1 LIG1 -0.0585 21 H 0.4413 0.3828 -1.7701 H 1 LIG1 0.0712 22 H 1.0611 -1.7234 -0.8011 H 1 LIG1 0.0622 23 H -1.7081 0.8903 1.2350 H 1 LIG1 0.0622 24 H 0.4631 -3.5613 0.7520 H 1 LIG1 0.0632 25 H -2.3030 -0.9528 2.7844 H 1 LIG1 0.0632 26 H -0.0395 3.1869 -2.1261 H 1 LIG1 0.0573 27 H -0.6453 1.9050 -3.1601 H 1 LIG1 0.0573 28 H 1.5746 4.2206 1.7686 H 1 LIG1 0.0829 29 H -2.1176 3.6510 -3.5694 H 1 LIG1 0.0449 30 H -3.0279 2.6284 -2.4970 H 1 LIG1 0.0449 31 H 2.8110 0.5091 -1.2057 H 1 LIG1 0.0636 32 H -3.6367 6.1484 -1.5394 H 1 LIG1 0.0391 33 H -3.3316 5.5885 -3.1786 H 1 LIG1 0.0391 34 H -4.4331 4.6872 -2.1320 H 1 LIG1 0.0391 35 H -2.7971 4.9697 0.3308 H 1 LIG1 0.0391 36 H -3.4402 3.4046 -0.1740 H 1 LIG1 0.0391 37 H -1.7131 3.6082 0.1422 H 1 LIG1 0.0391 38 H 4.0067 3.7834 1.3412 H 1 LIG1 0.0633 39 H 4.6349 1.8846 -0.1775 H 1 LIG1 0.0619 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 21 1 5 2 4 ar 6 2 14 ar 7 3 5 ar 8 3 6 ar 9 4 16 ar 10 5 10 ar 11 5 22 1 12 6 11 ar 13 6 23 1 14 7 11 ar 15 7 12 1 16 7 10 ar 17 8 15 1 18 8 17 1 19 8 18 1 20 9 13 1 21 10 24 1 22 11 25 1 23 13 15 1 24 13 26 1 25 13 27 1 26 14 19 ar 27 14 28 1 28 15 29 1 29 15 30 1 30 16 20 ar 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 39 1 @MOLECULE PHENSUXIMIDE 25 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8101 -0.6038 0.1161 O.2 1 LIG1 -0.2745 2 O 1.4937 3.3054 0.1656 O.2 1 LIG1 -0.2752 3 N 0.0570 1.5176 0.1792 N.am 1 LIG1 -0.2448 4 C 1.5942 -0.2730 0.0233 C.3 1 LIG1 0.0693 5 C 2.3693 1.0548 0.0280 C.3 1 LIG1 0.0397 6 C 0.1377 0.1821 0.1119 C.2 1 LIG1 0.2294 7 C 1.8451 -1.1416 -1.2070 C.ar 1 LIG1 -0.0351 8 C 1.2640 2.0971 0.1351 C.2 1 LIG1 0.2226 9 C -1.2035 2.2553 0.2606 C.3 1 LIG1 0.0108 10 C 2.2934 -2.4705 -1.0441 C.ar 1 LIG1 -0.0578 11 C 1.6373 -0.6380 -2.5123 C.ar 1 LIG1 -0.0578 12 C 2.5301 -3.2853 -2.1683 C.ar 1 LIG1 -0.0615 13 C 1.8741 -1.4532 -3.6359 C.ar 1 LIG1 -0.0615 14 C 2.3206 -2.7772 -3.4644 C.ar 1 LIG1 -0.0617 15 H 1.8267 -0.8375 0.9275 H 1 LIG1 0.0448 16 H 3.0410 1.1262 0.8840 H 1 LIG1 0.0369 17 H 2.9513 1.2157 -0.8800 H 1 LIG1 0.0369 18 H -1.0790 3.2151 0.7644 H 1 LIG1 0.0433 19 H -1.5906 2.4467 -0.7407 H 1 LIG1 0.0433 20 H -1.9594 1.6967 0.8148 H 1 LIG1 0.0433 21 H 2.4571 -2.8727 -0.0550 H 1 LIG1 0.0620 22 H 1.2940 0.3759 -2.6579 H 1 LIG1 0.0620 23 H 2.8722 -4.3012 -2.0358 H 1 LIG1 0.0618 24 H 1.7127 -1.0625 -4.6298 H 1 LIG1 0.0618 25 H 2.5020 -3.4026 -4.3261 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 15 1 10 5 8 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 9 18 1 16 9 19 1 17 9 20 1 18 10 12 ar 19 10 21 1 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 14 ar 25 13 24 1 26 14 25 1 @MOLECULE PHENSUXIMIDE 25 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0721 -0.2359 -0.6404 O.2 1 LIG1 -0.2745 2 O 1.8288 2.6312 1.3487 O.2 1 LIG1 -0.2752 3 N 0.1730 1.2244 0.6141 N.am 1 LIG1 -0.2448 4 C 1.0131 0.6457 -1.5197 C.3 1 LIG1 0.0693 5 C 1.9988 1.6076 -0.8363 C.3 1 LIG1 0.0397 6 C -0.0891 0.4862 -0.4727 C.2 1 LIG1 0.2294 7 C 1.6204 -0.6980 -1.9158 C.ar 1 LIG1 -0.0351 8 C 1.3308 1.8891 0.5031 C.2 1 LIG1 0.2226 9 C -0.6899 1.2733 1.7941 C.3 1 LIG1 0.0108 10 C 2.2675 -1.5175 -0.9618 C.ar 1 LIG1 -0.0578 11 C 1.5381 -1.1336 -3.2562 C.ar 1 LIG1 -0.0578 12 C 2.8224 -2.7539 -1.3449 C.ar 1 LIG1 -0.0615 13 C 2.0933 -2.3702 -3.6387 C.ar 1 LIG1 -0.0615 14 C 2.7355 -3.1808 -2.6835 C.ar 1 LIG1 -0.0617 15 H 0.5781 1.1272 -2.3967 H 1 LIG1 0.0448 16 H 2.9860 1.1716 -0.6800 H 1 LIG1 0.0369 17 H 2.1170 2.5323 -1.4019 H 1 LIG1 0.0369 18 H -0.5911 2.2192 2.3289 H 1 LIG1 0.0433 19 H -1.7419 1.1638 1.5259 H 1 LIG1 0.0433 20 H -0.4303 0.4676 2.4815 H 1 LIG1 0.0433 21 H 2.3403 -1.2022 0.0689 H 1 LIG1 0.0620 22 H 1.0473 -0.5215 -3.9987 H 1 LIG1 0.0620 23 H 3.3145 -3.3751 -0.6111 H 1 LIG1 0.0618 24 H 2.0258 -2.6972 -4.6659 H 1 LIG1 0.0618 25 H 3.1608 -4.1291 -2.9773 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 15 1 10 5 8 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 9 18 1 16 9 19 1 17 9 20 1 18 10 12 ar 19 10 21 1 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 14 ar 25 13 24 1 26 14 25 1 @MOLECULE CARBINOXAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4107 1.7289 0.3053 C.3 1 LIG1 0.1254 2 N 2.5230 2.9433 0.5937 N.ar 1 LIG1 -0.2569 3 C 0.7325 0.2429 0.2672 C.ar 1 LIG1 -0.0130 4 C 1.5676 2.5361 -0.2744 C.ar 1 LIG1 0.0744 5 C 0.3375 -0.5406 -0.8388 C.ar 1 LIG1 -0.0544 6 C 1.4558 -0.3578 1.3206 C.ar 1 LIG1 -0.0544 7 C 1.3653 -2.5089 0.1731 C.ar 1 LIG1 0.0410 8 N -1.6895 4.9038 3.4109 N.3 1 LIG1 -0.3062 9 O 0.0562 2.1337 1.6255 O.3 1 LIG1 -0.3646 10 C 0.6506 -1.9132 -0.8842 C.ar 1 LIG1 -0.0430 11 C 1.7689 -1.7303 1.2750 C.ar 1 LIG1 -0.0430 12 CL 1.7492 -4.1901 0.1166 Cl 1 LIG1 -0.0835 13 C -0.6014 3.3911 1.6980 C.3 1 LIG1 0.0616 14 C 3.5672 3.6467 0.1074 C.ar 1 LIG1 0.0280 15 C -0.8969 3.6976 3.1738 C.3 1 LIG1 0.0218 16 C 1.6268 2.8056 -1.6587 C.ar 1 LIG1 -0.0375 17 C -2.1118 4.9773 4.8027 C.3 1 LIG1 -0.0130 18 C -0.9745 6.1189 3.0370 C.3 1 LIG1 -0.0130 19 C 3.7125 3.9713 -1.2555 C.ar 1 LIG1 -0.0436 20 C 2.7205 3.5394 -2.1560 C.ar 1 LIG1 -0.0585 21 H -0.4623 1.8809 -0.3325 H 1 LIG1 0.0712 22 H -0.2064 -0.0915 -1.6569 H 1 LIG1 0.0622 23 H 1.7752 0.2347 2.1656 H 1 LIG1 0.0622 24 H 0.3435 -2.5077 -1.7321 H 1 LIG1 0.0632 25 H 2.3209 -2.1836 2.0851 H 1 LIG1 0.0632 26 H 0.0248 4.1691 1.2617 H 1 LIG1 0.0573 27 H -1.5322 3.3566 1.1300 H 1 LIG1 0.0573 28 H 4.3101 3.9595 0.8261 H 1 LIG1 0.0829 29 H -1.4330 2.8401 3.5830 H 1 LIG1 0.0449 30 H 0.0415 3.7558 3.7274 H 1 LIG1 0.0449 31 H 0.8523 2.4572 -2.3261 H 1 LIG1 0.0636 32 H -2.7399 5.8526 4.9718 H 1 LIG1 0.0391 33 H -2.6940 4.0975 5.0788 H 1 LIG1 0.0391 34 H -1.2532 5.0405 5.4728 H 1 LIG1 0.0391 35 H -1.5799 7.0019 3.2448 H 1 LIG1 0.0391 36 H -0.0393 6.2129 3.5907 H 1 LIG1 0.0391 37 H -0.7448 6.1330 1.9721 H 1 LIG1 0.0391 38 H 4.5658 4.5360 -1.6009 H 1 LIG1 0.0633 39 H 2.7978 3.7655 -3.2093 H 1 LIG1 0.0619 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 21 1 5 2 4 ar 6 2 14 ar 7 3 5 ar 8 3 6 ar 9 4 16 ar 10 5 10 ar 11 5 22 1 12 6 11 ar 13 6 23 1 14 7 11 ar 15 7 12 1 16 7 10 ar 17 8 15 1 18 8 17 1 19 8 18 1 20 9 13 1 21 10 24 1 22 11 25 1 23 13 15 1 24 13 26 1 25 13 27 1 26 14 19 ar 27 14 28 1 28 15 29 1 29 15 30 1 30 16 20 ar 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 39 1 @MOLECULE CARBINOXAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2501 1.6366 1.1968 C.3 1 LIG1 0.1254 2 N 3.4160 2.7299 0.8890 N.ar 1 LIG1 -0.2569 3 C 1.1076 0.2146 0.6728 C.ar 1 LIG1 -0.0130 4 C 2.2192 2.4343 0.3329 C.ar 1 LIG1 0.0744 5 C 2.0957 -0.7461 0.9787 C.ar 1 LIG1 -0.0544 6 C 0.0138 -0.1516 -0.1428 C.ar 1 LIG1 -0.0544 7 C 0.8894 -2.4224 -0.3199 C.ar 1 LIG1 0.0410 8 N -1.5647 5.3478 2.7598 N.3 1 LIG1 -0.3062 9 O -0.0173 2.2768 1.3171 O.3 1 LIG1 -0.3646 10 C 1.9860 -2.0611 0.4863 C.ar 1 LIG1 -0.0430 11 C -0.0958 -1.4667 -0.6352 C.ar 1 LIG1 -0.0430 12 CL 0.7550 -4.0330 -0.9239 Cl 1 LIG1 -0.0835 13 C -0.0009 3.4808 2.0715 C.3 1 LIG1 0.0616 14 C 4.3007 3.4361 0.1533 C.ar 1 LIG1 0.0280 15 C -1.4320 4.0361 2.1266 C.3 1 LIG1 0.0218 16 C 1.8609 2.8305 -0.9739 C.ar 1 LIG1 -0.0375 17 C -2.9025 5.8858 2.5557 C.3 1 LIG1 -0.0130 18 C -1.2482 5.3110 4.1831 C.3 1 LIG1 -0.0130 19 C 4.0380 3.8771 -1.1586 C.ar 1 LIG1 -0.0436 20 C 2.7906 3.5666 -1.7324 C.ar 1 LIG1 -0.0585 21 H 1.6665 1.5481 2.2027 H 1 LIG1 0.0712 22 H 2.9430 -0.4747 1.5917 H 1 LIG1 0.0622 23 H -0.7450 0.5736 -0.3977 H 1 LIG1 0.0622 24 H 2.7451 -2.7910 0.7263 H 1 LIG1 0.0632 25 H -0.9356 -1.7404 -1.2567 H 1 LIG1 0.0632 26 H 0.3749 3.2766 3.0745 H 1 LIG1 0.0573 27 H 0.6615 4.2145 1.6105 H 1 LIG1 0.0573 28 H 5.2470 3.6566 0.6246 H 1 LIG1 0.0829 29 H -1.7930 4.1057 1.0995 H 1 LIG1 0.0449 30 H -2.0830 3.3160 2.6246 H 1 LIG1 0.0449 31 H 0.8941 2.5770 -1.3833 H 1 LIG1 0.0636 32 H -2.9896 6.8831 2.9883 H 1 LIG1 0.0391 33 H -3.1296 5.9687 1.4923 H 1 LIG1 0.0391 34 H -3.6588 5.2484 3.0160 H 1 LIG1 0.0391 35 H -1.3746 6.2970 4.6317 H 1 LIG1 0.0391 36 H -1.8970 4.6130 4.7140 H 1 LIG1 0.0391 37 H -0.2138 5.0136 4.3522 H 1 LIG1 0.0391 38 H 4.7762 4.4401 -1.7102 H 1 LIG1 0.0633 39 H 2.5511 3.8873 -2.7355 H 1 LIG1 0.0619 @BOND 1 1 3 1 2 1 4 1 3 1 9 1 4 1 21 1 5 2 4 ar 6 2 14 ar 7 3 5 ar 8 3 6 ar 9 4 16 ar 10 5 10 ar 11 5 22 1 12 6 11 ar 13 6 23 1 14 7 11 ar 15 7 12 1 16 7 10 ar 17 8 15 1 18 8 17 1 19 8 18 1 20 9 13 1 21 10 24 1 22 11 25 1 23 13 15 1 24 13 26 1 25 13 27 1 26 14 19 ar 27 14 28 1 28 15 29 1 29 15 30 1 30 16 20 ar 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 39 1 @MOLECULE CYCRIMINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5701 1.8069 0.2795 O.3 1 LIG1 -0.3836 2 N 3.0906 -0.6784 -2.0877 N.3 1 LIG1 -0.3022 3 C -1.3376 0.4180 0.2087 C.3 1 LIG1 -0.0079 4 C 0.2198 0.4326 0.3077 C.3 1 LIG1 0.0949 5 C -1.9633 1.0176 -1.0592 C.3 1 LIG1 -0.0473 6 C -2.0286 -0.9512 0.3213 C.3 1 LIG1 -0.0473 7 C -3.4310 0.5957 -0.9828 C.3 1 LIG1 -0.0527 8 C -3.4354 -0.7618 -0.2659 C.3 1 LIG1 -0.0527 9 C 0.9296 -0.1761 -0.9376 C.3 1 LIG1 -0.0068 10 C 2.4716 -0.2513 -0.8327 C.3 1 LIG1 0.0018 11 C 0.6618 -0.2310 1.6249 C.ar 1 LIG1 -0.0158 12 C 4.5233 -0.3708 -2.0353 C.3 1 LIG1 -0.0011 13 C 2.9070 -2.1193 -2.3019 C.3 1 LIG1 -0.0011 14 C 5.2026 -0.7222 -3.3707 C.3 1 LIG1 -0.0402 15 C 3.5182 -2.5470 -3.6482 C.3 1 LIG1 -0.0402 16 C 5.0108 -2.2052 -3.7042 C.3 1 LIG1 -0.0507 17 C 0.8431 -1.6331 1.7089 C.ar 1 LIG1 -0.0558 18 C 0.8638 0.5452 2.7921 C.ar 1 LIG1 -0.0558 19 C 1.2352 -2.2391 2.9179 C.ar 1 LIG1 -0.0614 20 C 1.2555 -0.0604 4.0016 C.ar 1 LIG1 -0.0614 21 C 1.4445 -1.4528 4.0651 C.ar 1 LIG1 -0.0617 22 H -1.7132 1.0101 1.0463 H 1 LIG1 0.0332 23 H -1.8470 2.1003 -1.1163 H 1 LIG1 0.0269 24 H -1.5236 0.5862 -1.9577 H 1 LIG1 0.0269 25 H -1.4988 -1.7002 -0.2665 H 1 LIG1 0.0269 26 H -2.0648 -1.3106 1.3502 H 1 LIG1 0.0269 27 H -3.9883 1.3222 -0.3900 H 1 LIG1 0.0265 28 H -3.8984 0.5487 -1.9668 H 1 LIG1 0.0265 29 H -3.6702 -1.5711 -0.9581 H 1 LIG1 0.0265 30 H -4.1937 -0.7748 0.5178 H 1 LIG1 0.0265 31 H 0.5311 -1.1709 -1.1233 H 1 LIG1 0.0309 32 H 0.6811 0.4051 -1.8260 H 1 LIG1 0.0309 33 H 2.8403 0.7454 -0.5882 H 1 LIG1 0.0427 34 H 2.7911 -0.9051 -0.0207 H 1 LIG1 0.0427 35 H 4.6642 0.6925 -1.8370 H 1 LIG1 0.0426 36 H 4.9955 -0.9141 -1.2150 H 1 LIG1 0.0426 37 H 3.3619 -2.6818 -1.4849 H 1 LIG1 0.0426 38 H 1.8482 -2.3731 -2.3110 H 1 LIG1 0.0426 39 H 1.5115 1.8765 0.3177 H 1 LIG1 0.2106 40 H 4.7846 -0.1064 -4.1684 H 1 LIG1 0.0278 41 H 6.2659 -0.4864 -3.3217 H 1 LIG1 0.0278 42 H 3.3764 -3.6176 -3.7983 H 1 LIG1 0.0278 43 H 2.9936 -2.0476 -4.4639 H 1 LIG1 0.0278 44 H 5.4187 -2.4319 -4.6896 H 1 LIG1 0.0266 45 H 5.5571 -2.8186 -2.9866 H 1 LIG1 0.0266 46 H 0.6811 -2.2612 0.8463 H 1 LIG1 0.0621 47 H 0.7145 1.6146 2.7769 H 1 LIG1 0.0621 48 H 1.3726 -3.3093 2.9650 H 1 LIG1 0.0618 49 H 1.4078 0.5451 4.8830 H 1 LIG1 0.0618 50 H 1.7439 -1.9172 4.9931 H 1 LIG1 0.0618 @BOND 1 1 39 1 2 1 4 1 3 2 10 1 4 2 12 1 5 2 13 1 6 3 5 1 7 3 6 1 8 3 22 1 9 3 4 1 10 4 9 1 11 4 11 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 1 24 9 31 1 25 9 32 1 26 10 33 1 27 10 34 1 28 11 17 ar 29 11 18 ar 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 42 1 41 15 43 1 42 16 44 1 43 16 45 1 44 17 19 ar 45 17 46 1 46 18 20 ar 47 18 47 1 48 19 21 ar 49 19 48 1 50 20 21 ar 51 20 49 1 52 21 50 1 @MOLECULE CYCRIMINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6699 -1.9521 -0.6389 O.3 1 LIG1 -0.3836 2 N 3.3264 -0.8926 -1.8964 N.3 1 LIG1 -0.3022 3 C -1.3076 0.2774 -0.2397 C.3 1 LIG1 -0.0079 4 C -0.1372 -0.7466 -0.1140 C.3 1 LIG1 0.0949 5 C -2.5314 0.0220 0.6535 C.3 1 LIG1 -0.0473 6 C -0.9797 1.7454 0.0715 C.3 1 LIG1 -0.0473 7 C -3.3411 1.3212 0.5937 C.3 1 LIG1 -0.0527 8 C -2.3407 2.4312 0.2382 C.3 1 LIG1 -0.0527 9 C 1.0141 -0.3888 -1.0952 C.3 1 LIG1 -0.0068 10 C 2.2052 -1.3758 -1.0900 C.3 1 LIG1 0.0018 11 C 0.3440 -0.9277 1.3389 C.ar 1 LIG1 -0.0158 12 C 4.5211 -1.6732 -1.5597 C.3 1 LIG1 -0.0011 13 C 3.0418 -1.0251 -3.3306 C.3 1 LIG1 -0.0011 14 C 5.7489 -1.1396 -2.3185 C.3 1 LIG1 -0.0402 15 C 4.2071 -0.4654 -4.1659 C.3 1 LIG1 -0.0402 16 C 5.5161 -1.1887 -3.8320 C.3 1 LIG1 -0.0507 17 C -0.1531 -1.9846 2.1409 C.ar 1 LIG1 -0.0558 18 C 1.2893 -0.0401 1.9077 C.ar 1 LIG1 -0.0558 19 C 0.2856 -2.1510 3.4686 C.ar 1 LIG1 -0.0614 20 C 1.7291 -0.2063 3.2349 C.ar 1 LIG1 -0.0614 21 C 1.2283 -1.2627 4.0167 C.ar 1 LIG1 -0.0617 22 H -1.6569 0.2576 -1.2744 H 1 LIG1 0.0332 23 H -3.1126 -0.8421 0.3302 H 1 LIG1 0.0269 24 H -2.2282 -0.1532 1.6856 H 1 LIG1 0.0269 25 H -0.4322 1.8291 1.0090 H 1 LIG1 0.0269 26 H -0.3783 2.2173 -0.7059 H 1 LIG1 0.0269 27 H -4.1040 1.2513 -0.1826 H 1 LIG1 0.0265 28 H -3.8524 1.5167 1.5368 H 1 LIG1 0.0265 29 H -2.3025 3.2060 1.0046 H 1 LIG1 0.0265 30 H -2.6385 2.9108 -0.6951 H 1 LIG1 0.0265 31 H 0.5993 -0.3102 -2.1001 H 1 LIG1 0.0309 32 H 1.3967 0.6058 -0.8674 H 1 LIG1 0.0309 33 H 2.5512 -1.4957 -0.0633 H 1 LIG1 0.0427 34 H 1.8970 -2.3660 -1.4287 H 1 LIG1 0.0427 35 H 4.7130 -1.6080 -0.4879 H 1 LIG1 0.0426 36 H 4.3600 -2.7273 -1.7920 H 1 LIG1 0.0426 37 H 2.8645 -2.0717 -3.5835 H 1 LIG1 0.0426 38 H 2.1382 -0.4773 -3.5932 H 1 LIG1 0.0426 39 H 0.0102 -2.6077 -0.6310 H 1 LIG1 0.2106 40 H 5.9546 -0.1140 -2.0087 H 1 LIG1 0.0278 41 H 6.6313 -1.7250 -2.0586 H 1 LIG1 0.0278 42 H 3.9866 -0.5681 -5.2287 H 1 LIG1 0.0278 43 H 4.3156 0.6030 -3.9737 H 1 LIG1 0.0278 44 H 6.3518 -0.7321 -4.3628 H 1 LIG1 0.0266 45 H 5.4594 -2.2263 -4.1634 H 1 LIG1 0.0266 46 H -0.8851 -2.6762 1.7512 H 1 LIG1 0.0621 47 H 1.6892 0.7810 1.3327 H 1 LIG1 0.0621 48 H -0.1043 -2.9607 4.0677 H 1 LIG1 0.0618 49 H 2.4514 0.4791 3.6533 H 1 LIG1 0.0618 50 H 1.5646 -1.3900 5.0352 H 1 LIG1 0.0618 @BOND 1 1 39 1 2 1 4 1 3 2 10 1 4 2 12 1 5 2 13 1 6 3 5 1 7 3 6 1 8 3 22 1 9 3 4 1 10 4 9 1 11 4 11 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 1 24 9 31 1 25 9 32 1 26 10 33 1 27 10 34 1 28 11 17 ar 29 11 18 ar 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 42 1 41 15 43 1 42 16 44 1 43 16 45 1 44 17 19 ar 45 17 46 1 46 18 20 ar 47 18 47 1 48 19 21 ar 49 19 48 1 50 20 21 ar 51 20 49 1 52 21 50 1 @MOLECULE ETHOPROPAZINE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3806 1.6946 0.0787 N.pl3 1 LIG1 -0.2968 2 S 3.0728 0.2159 0.2941 S.3 1 LIG1 -0.0857 3 C 0.3247 0.3044 -0.1520 C.ar 1 LIG1 0.0479 4 C 1.5251 2.4951 -0.1145 C.ar 1 LIG1 0.0479 5 C -0.7172 2.2907 0.8605 C.3 1 LIG1 0.0327 6 C 1.4952 -0.4903 -0.0685 C.ar 1 LIG1 0.0341 7 C 2.8236 1.9339 -0.0309 C.ar 1 LIG1 0.0341 8 C -0.3028 2.7332 2.2959 C.3 1 LIG1 0.0236 9 N -1.4140 3.4948 2.9063 N.3 1 LIG1 -0.2987 10 C 1.4050 3.8811 -0.3841 C.ar 1 LIG1 -0.0393 11 C -0.8977 -0.3309 -0.4845 C.ar 1 LIG1 -0.0393 12 C 1.4293 -1.8840 -0.2689 C.ar 1 LIG1 -0.0462 13 C 3.9645 2.7462 -0.1895 C.ar 1 LIG1 -0.0462 14 C -1.2730 3.7180 4.3534 C.3 1 LIG1 -0.0036 15 C -1.5905 4.7844 2.2211 C.3 1 LIG1 -0.0036 16 C 0.0998 1.4879 3.1224 C.3 1 LIG1 -0.0480 17 C -2.5355 4.3209 4.9944 C.3 1 LIG1 -0.0523 18 C -3.0133 4.8900 1.6552 C.3 1 LIG1 -0.0523 19 C 2.5464 4.6880 -0.5495 C.ar 1 LIG1 -0.0599 20 C -0.9587 -1.7217 -0.6931 C.ar 1 LIG1 -0.0599 21 C 0.2047 -2.5016 -0.5781 C.ar 1 LIG1 -0.0606 22 C 3.8287 4.1216 -0.4483 C.ar 1 LIG1 -0.0606 23 H -1.1301 3.1108 0.2771 H 1 LIG1 0.0483 24 H -1.5513 1.6017 0.9777 H 1 LIG1 0.0483 25 H 0.5654 3.3918 2.2504 H 1 LIG1 0.0475 26 H 0.4366 4.3470 -0.4780 H 1 LIG1 0.0636 27 H -1.8061 0.2407 -0.6010 H 1 LIG1 0.0636 28 H 2.3246 -2.4837 -0.1926 H 1 LIG1 0.0629 29 H 4.9510 2.3124 -0.1157 H 1 LIG1 0.0629 30 H -1.1155 2.7726 4.8680 H 1 LIG1 0.0424 31 H -0.4002 4.3400 4.5574 H 1 LIG1 0.0424 32 H -1.3922 5.6243 2.8879 H 1 LIG1 0.0424 33 H -0.8751 4.9127 1.4093 H 1 LIG1 0.0424 34 H -0.7595 0.8488 3.3284 H 1 LIG1 0.0245 35 H 0.8382 0.8820 2.5991 H 1 LIG1 0.0245 36 H 0.5685 1.7556 4.0688 H 1 LIG1 0.0245 37 H -2.4292 4.3568 6.0787 H 1 LIG1 0.0242 38 H -2.7312 5.3393 4.6603 H 1 LIG1 0.0242 39 H -3.4154 3.7165 4.7720 H 1 LIG1 0.0242 40 H -3.1508 5.8385 1.1361 H 1 LIG1 0.0242 41 H -3.2183 4.0909 0.9426 H 1 LIG1 0.0242 42 H -3.7651 4.8333 2.4422 H 1 LIG1 0.0242 43 H 2.4366 5.7428 -0.7545 H 1 LIG1 0.0618 44 H -1.8995 -2.1891 -0.9441 H 1 LIG1 0.0618 45 H 0.1602 -3.5692 -0.7360 H 1 LIG1 0.0618 46 H 4.7060 4.7392 -0.5726 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 23 1 12 5 24 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 25 1 18 9 14 1 19 9 15 1 20 10 19 ar 21 10 26 1 22 11 20 ar 23 11 27 1 24 12 21 ar 25 12 28 1 26 13 22 ar 27 13 29 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 22 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 48 22 46 1 @MOLECULE ETHOPROPAZINE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4861 1.9397 -0.0142 N.pl3 1 LIG1 -0.2968 2 S 2.6473 -0.1821 0.5681 S.3 1 LIG1 -0.0857 3 C 0.0372 0.6024 -0.0099 C.ar 1 LIG1 0.0479 4 C 1.8141 2.3419 -0.2659 C.ar 1 LIG1 0.0479 5 C -0.3854 2.9159 0.6630 C.3 1 LIG1 0.0327 6 C 0.9328 -0.4639 0.2538 C.ar 1 LIG1 0.0341 7 C 2.8985 1.4620 -0.0240 C.ar 1 LIG1 0.0341 8 C -0.5849 2.6168 2.1702 C.3 1 LIG1 0.0236 9 N -1.6956 3.4399 2.6797 N.3 1 LIG1 -0.2987 10 C 2.0973 3.6326 -0.7783 C.ar 1 LIG1 -0.0393 11 C -1.3258 0.2942 -0.2477 C.ar 1 LIG1 -0.0393 12 C 0.4681 -1.7941 0.2945 C.ar 1 LIG1 -0.0462 13 C 4.2251 1.8831 -0.2472 C.ar 1 LIG1 -0.0462 14 C -2.3455 2.8372 3.8483 C.3 1 LIG1 -0.0036 15 C -1.3283 4.8370 2.9310 C.3 1 LIG1 -0.0036 16 C 0.7177 2.7660 2.9900 C.3 1 LIG1 -0.0480 17 C -3.2822 1.6879 3.4430 C.3 1 LIG1 -0.0523 18 C -2.5457 5.7675 2.8159 C.3 1 LIG1 -0.0523 19 C 3.4226 4.0472 -1.0087 C.ar 1 LIG1 -0.0599 20 C -1.7849 -1.0358 -0.2126 C.ar 1 LIG1 -0.0599 21 C -0.8881 -2.0823 0.0618 C.ar 1 LIG1 -0.0606 22 C 4.4896 3.1745 -0.7359 C.ar 1 LIG1 -0.0606 23 H -0.0005 3.9274 0.5655 H 1 LIG1 0.0483 24 H -1.3498 2.9489 0.1578 H 1 LIG1 0.0483 25 H -0.8924 1.5765 2.2502 H 1 LIG1 0.0475 26 H 1.3012 4.3207 -1.0194 H 1 LIG1 0.0636 27 H -2.0423 1.0700 -0.4689 H 1 LIG1 0.0636 28 H 1.1559 -2.6002 0.5043 H 1 LIG1 0.0629 29 H 5.0461 1.2094 -0.0498 H 1 LIG1 0.0629 30 H -1.6090 2.4988 4.5767 H 1 LIG1 0.0424 31 H -2.9533 3.5797 4.3634 H 1 LIG1 0.0424 32 H -0.8521 4.9373 3.9075 H 1 LIG1 0.0424 33 H -0.5983 5.1723 2.1955 H 1 LIG1 0.0424 34 H 1.1732 3.7481 2.8628 H 1 LIG1 0.0245 35 H 0.5528 2.6080 4.0551 H 1 LIG1 0.0245 36 H 1.4562 2.0294 2.6743 H 1 LIG1 0.0245 37 H -3.8354 1.3258 4.3096 H 1 LIG1 0.0242 38 H -4.0117 2.0193 2.7034 H 1 LIG1 0.0242 39 H -2.7463 0.8356 3.0269 H 1 LIG1 0.0242 40 H -2.2399 6.8083 2.9221 H 1 LIG1 0.0242 41 H -3.0260 5.6645 1.8423 H 1 LIG1 0.0242 42 H -3.2957 5.5728 3.5815 H 1 LIG1 0.0242 43 H 3.6191 5.0353 -1.3981 H 1 LIG1 0.0618 44 H -2.8271 -1.2519 -0.3962 H 1 LIG1 0.0618 45 H -1.2385 -3.1035 0.0916 H 1 LIG1 0.0618 46 H 5.5076 3.4906 -0.9103 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 23 1 12 5 24 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 25 1 18 9 14 1 19 9 15 1 20 10 19 ar 21 10 26 1 22 11 20 ar 23 11 27 1 24 12 21 ar 25 12 28 1 26 13 22 ar 27 13 29 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 22 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 48 22 46 1 @MOLECULE WARFARIN 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7082 0.9559 0.1379 O.2 1 LIG1 -0.4245 2 O -1.2931 -1.2076 -0.2695 O.3 1 LIG1 -0.4797 3 O 3.2427 -0.0203 0.4494 O.2 1 LIG1 -0.2866 4 O 3.6888 -4.4108 -1.5521 O.2 1 LIG1 -0.2977 5 C 1.4427 -2.2117 -0.1032 C.3 1 LIG1 0.0262 6 C 0.9967 -0.7484 0.0745 C.ar 1 LIG1 0.0875 7 C 2.3813 -2.4000 -1.3250 C.3 1 LIG1 0.0167 8 C 1.9334 -2.8360 1.2069 C.ar 1 LIG1 -0.0392 9 C 2.0487 0.2666 0.3592 C.ar 1 LIG1 0.2000 10 C -0.2976 -0.3463 -0.0175 C.ar 1 LIG1 0.2920 11 C 1.5839 1.6618 0.5303 C.ar 1 LIG1 0.0645 12 C 2.5996 -3.8645 -1.7128 C.2 1 LIG1 0.1312 13 C 3.3090 -2.9626 1.5120 C.ar 1 LIG1 -0.0580 14 C 0.9804 -3.2897 2.1456 C.ar 1 LIG1 -0.0580 15 C 0.2065 1.9427 0.4098 C.ar 1 LIG1 0.1426 16 C 2.4926 2.7076 0.8107 C.ar 1 LIG1 -0.0474 17 C 3.7205 -3.5380 2.7296 C.ar 1 LIG1 -0.0615 18 C 1.3915 -3.8650 3.3635 C.ar 1 LIG1 -0.0615 19 C 1.4228 -4.6187 -2.3205 C.3 1 LIG1 -0.0060 20 C -0.2549 3.2648 0.5697 C.ar 1 LIG1 -0.0185 21 C 2.7623 -3.9904 3.6558 C.ar 1 LIG1 -0.0617 22 C 2.0256 4.0266 0.9694 C.ar 1 LIG1 -0.0609 23 C 0.6513 4.3055 0.8489 C.ar 1 LIG1 -0.0582 24 H 0.5547 -2.7921 -0.3498 H 1 LIG1 0.0405 25 H 1.9521 -1.8935 -2.1899 H 1 LIG1 0.0351 26 H 3.3527 -1.9370 -1.1566 H 1 LIG1 0.0351 27 H 4.0626 -2.6187 0.8198 H 1 LIG1 0.0620 28 H -0.0750 -3.1962 1.9353 H 1 LIG1 0.0620 29 H 3.5504 2.5087 0.9063 H 1 LIG1 0.0626 30 H 4.7731 -3.6309 2.9530 H 1 LIG1 0.0618 31 H 0.6544 -4.2092 4.0740 H 1 LIG1 0.0618 32 H 1.7771 -5.3729 -3.0232 H 1 LIG1 0.0306 33 H 0.8510 -5.1166 -1.5374 H 1 LIG1 0.0306 34 H 0.7615 -3.9347 -2.8526 H 1 LIG1 0.0306 35 H -1.3091 3.4811 0.4776 H 1 LIG1 0.0654 36 H 3.0786 -4.4312 4.5897 H 1 LIG1 0.0618 37 H 2.7220 4.8240 1.1837 H 1 LIG1 0.0618 38 H 0.2922 5.3169 0.9705 H 1 LIG1 0.0619 39 H -0.9143 -2.0683 -0.3554 H 1 LIG1 0.2953 @BOND 1 1 10 ar 2 1 15 ar 3 2 10 1 4 2 39 1 5 3 9 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 24 1 11 6 9 ar 12 6 10 ar 13 7 12 1 14 7 25 1 15 7 26 1 16 8 13 ar 17 8 14 ar 18 9 11 ar 19 11 15 ar 20 11 16 ar 21 12 19 1 22 13 17 ar 23 13 27 1 24 14 18 ar 25 14 28 1 26 15 20 ar 27 16 22 ar 28 16 29 1 29 17 21 ar 30 17 30 1 31 18 21 ar 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 23 ar 37 20 35 1 38 21 36 1 39 22 23 ar 40 22 37 1 41 23 38 1 @MOLECULE WARFARIN 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2695 0.9766 1.7540 O.2 1 LIG1 -0.4245 2 O 0.0896 -1.2469 2.2198 O.3 1 LIG1 -0.4797 3 O 2.5794 0.2368 -1.5314 O.2 1 LIG1 -0.2866 4 O 0.4652 -5.2815 -0.5865 O.2 1 LIG1 -0.2977 5 C 1.6969 -2.0821 -0.0758 C.3 1 LIG1 0.0262 6 C 1.3507 -0.6366 0.3246 C.ar 1 LIG1 0.0875 7 C 0.4258 -2.8757 -0.4748 C.3 1 LIG1 0.0167 8 C 2.5991 -2.7595 0.9600 C.ar 1 LIG1 -0.0392 9 C 1.8817 0.4532 -0.5393 C.ar 1 LIG1 0.2000 10 C 0.5899 -0.3123 1.4017 C.ar 1 LIG1 0.2920 11 C 1.5262 1.8346 -0.1416 C.ar 1 LIG1 0.0645 12 C 0.7227 -4.2184 -1.1472 C.2 1 LIG1 0.1312 13 C 2.1012 -3.6790 1.9136 C.ar 1 LIG1 -0.0580 14 C 3.9757 -2.4433 0.9696 C.ar 1 LIG1 -0.0580 15 C 0.7249 2.0319 1.0033 C.ar 1 LIG1 0.1426 16 C 1.9742 2.9495 -0.8862 C.ar 1 LIG1 -0.0474 17 C 2.9670 -4.2718 2.8529 C.ar 1 LIG1 -0.0615 18 C 4.8413 -3.0354 1.9092 C.ar 1 LIG1 -0.0615 19 C 1.3335 -4.1919 -2.5433 C.3 1 LIG1 -0.0060 20 C 0.3765 3.3396 1.3968 C.ar 1 LIG1 -0.0185 21 C 4.3372 -3.9509 2.8515 C.ar 1 LIG1 -0.0617 22 C 1.6227 4.2536 -0.4879 C.ar 1 LIG1 -0.0609 23 C 0.8235 4.4489 0.6541 C.ar 1 LIG1 -0.0582 24 H 2.3090 -2.0644 -0.9773 H 1 LIG1 0.0405 25 H -0.2234 -3.0458 0.3831 H 1 LIG1 0.0351 26 H -0.1584 -2.2837 -1.1799 H 1 LIG1 0.0351 27 H 1.0554 -3.9445 1.9385 H 1 LIG1 0.0620 28 H 4.3739 -1.7396 0.2528 H 1 LIG1 0.0620 29 H 2.5884 2.8153 -1.7651 H 1 LIG1 0.0626 30 H 2.5786 -4.9741 3.5757 H 1 LIG1 0.0618 31 H 5.8923 -2.7863 1.9069 H 1 LIG1 0.0618 32 H 0.9936 -5.0500 -3.1233 H 1 LIG1 0.0306 33 H 1.0463 -3.2824 -3.0712 H 1 LIG1 0.0306 34 H 2.4210 -4.2265 -2.4782 H 1 LIG1 0.0306 35 H -0.2367 3.4918 2.2729 H 1 LIG1 0.0654 36 H 5.0004 -4.4058 3.5725 H 1 LIG1 0.0618 37 H 1.9664 5.1038 -1.0586 H 1 LIG1 0.0618 38 H 0.5534 5.4488 0.9604 H 1 LIG1 0.0619 39 H 0.3973 -2.0858 1.9131 H 1 LIG1 0.2953 @BOND 1 1 10 ar 2 1 15 ar 3 2 10 1 4 2 39 1 5 3 9 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 24 1 11 6 9 ar 12 6 10 ar 13 7 12 1 14 7 25 1 15 7 26 1 16 8 13 ar 17 8 14 ar 18 9 11 ar 19 11 15 ar 20 11 16 ar 21 12 19 1 22 13 17 ar 23 13 27 1 24 14 18 ar 25 14 28 1 26 15 20 ar 27 16 22 ar 28 16 29 1 29 17 21 ar 30 17 30 1 31 18 21 ar 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 23 ar 37 20 35 1 38 21 36 1 39 22 23 ar 40 22 37 1 41 23 38 1 @MOLECULE TRIDIHEXETHYL 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3068 0.6224 0.0817 O.3 1 LIG1 -0.3835 2 N 1.6856 0.2299 4.2152 N.4 1 LIG1 0.2428 3 C -0.6902 -1.5138 -0.0860 C.3 1 LIG1 -0.0078 4 C 0.5168 -0.7135 0.5128 C.3 1 LIG1 0.0985 5 C 0.4405 -0.6042 2.0644 C.3 1 LIG1 0.0208 6 C 1.5482 0.2860 2.7127 C.3 1 LIG1 -0.0271 7 C -0.6888 -1.5479 -1.6375 C.3 1 LIG1 -0.0473 8 C -0.8378 -2.9641 0.4435 C.3 1 LIG1 -0.0473 9 C -1.9438 -2.2333 -2.2008 C.3 1 LIG1 -0.0527 10 C -2.0909 -3.6564 -0.1183 C.3 1 LIG1 -0.0527 11 C -2.0885 -3.6592 -1.6529 C.3 1 LIG1 -0.0530 12 C 2.5496 1.4179 4.5681 C.3 1 LIG1 -0.0330 13 C 0.3004 0.3464 4.8040 C.3 1 LIG1 -0.0330 14 C 2.3754 -1.0741 4.5408 C.3 1 LIG1 -0.0330 15 C 1.8731 -1.2597 0.0287 C.ar 1 LIG1 -0.0157 16 C 3.3385 1.3822 5.8960 C.3 1 LIG1 -0.0244 17 C 0.1573 0.8704 6.2487 C.3 1 LIG1 -0.0244 18 C 2.1762 -1.6641 5.9523 C.3 1 LIG1 -0.0244 19 C 2.5527 -0.6599 -1.0600 C.ar 1 LIG1 -0.0558 20 C 2.4697 -2.3769 0.6614 C.ar 1 LIG1 -0.0558 21 C 3.7952 -1.1582 -1.4968 C.ar 1 LIG1 -0.0614 22 C 3.7124 -2.8749 0.2258 C.ar 1 LIG1 -0.0614 23 C 4.3774 -2.2649 -0.8530 C.ar 1 LIG1 -0.0617 24 H -1.5976 -0.9890 0.2196 H 1 LIG1 0.0332 25 H -0.5445 -0.2161 2.3260 H 1 LIG1 0.0348 26 H 0.4671 -1.5993 2.4968 H 1 LIG1 0.0348 27 H 2.5168 0.0492 2.2695 H 1 LIG1 0.0816 28 H 1.3430 1.3170 2.4177 H 1 LIG1 0.0816 29 H -0.6303 -0.5382 -2.0443 H 1 LIG1 0.0269 30 H 0.1933 -2.0756 -2.0014 H 1 LIG1 0.0269 31 H 0.0379 -3.5549 0.1761 H 1 LIG1 0.0269 32 H -0.9062 -2.9805 1.5298 H 1 LIG1 0.0269 33 H -2.8279 -1.6487 -1.9432 H 1 LIG1 0.0265 34 H -1.8963 -2.2580 -3.2899 H 1 LIG1 0.0265 35 H -2.1471 -4.6801 0.2530 H 1 LIG1 0.0265 36 H -2.9845 -3.1472 0.2453 H 1 LIG1 0.0265 37 H -3.0071 -4.1119 -2.0272 H 1 LIG1 0.0265 38 H -1.2669 -4.2772 -2.0172 H 1 LIG1 0.0265 39 H 3.3100 1.5486 3.7956 H 1 LIG1 0.0812 40 H 1.9497 2.3284 4.5252 H 1 LIG1 0.0812 41 H -0.2752 1.0482 4.1980 H 1 LIG1 0.0812 42 H -0.2174 -0.6099 4.7187 H 1 LIG1 0.0812 43 H 2.0483 -1.8587 3.8626 H 1 LIG1 0.0812 44 H 3.4421 -0.9794 4.3322 H 1 LIG1 0.0812 45 H 1.0266 1.1544 0.3833 H 1 LIG1 0.2106 46 H 3.8946 2.3122 6.0155 H 1 LIG1 0.0281 47 H 2.7089 1.2878 6.7769 H 1 LIG1 0.0281 48 H 4.0771 0.5815 5.9171 H 1 LIG1 0.0281 49 H 0.6614 0.2532 6.9881 H 1 LIG1 0.0281 50 H -0.8962 0.8842 6.5292 H 1 LIG1 0.0281 51 H 0.5127 1.8951 6.3529 H 1 LIG1 0.0281 52 H 1.1333 -1.9082 6.1524 H 1 LIG1 0.0281 53 H 2.5371 -1.0153 6.7467 H 1 LIG1 0.0281 54 H 2.7327 -2.5973 6.0418 H 1 LIG1 0.0281 55 H 2.1269 0.1847 -1.5810 H 1 LIG1 0.0621 56 H 1.9794 -2.8702 1.4864 H 1 LIG1 0.0621 57 H 4.3009 -0.6914 -2.3293 H 1 LIG1 0.0618 58 H 4.1546 -3.7284 0.7185 H 1 LIG1 0.0618 59 H 5.3300 -2.6477 -1.1889 H 1 LIG1 0.0618 @BOND 1 1 45 1 2 1 4 1 3 2 12 1 4 2 13 1 5 2 14 1 6 2 6 1 7 3 7 1 8 3 8 1 9 3 24 1 10 3 4 1 11 4 5 1 12 4 15 1 13 5 6 1 14 5 25 1 15 5 26 1 16 6 27 1 17 6 28 1 18 7 9 1 19 7 29 1 20 7 30 1 21 8 10 1 22 8 31 1 23 8 32 1 24 9 11 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 37 1 31 11 38 1 32 12 16 1 33 12 39 1 34 12 40 1 35 13 17 1 36 13 41 1 37 13 42 1 38 14 18 1 39 14 43 1 40 14 44 1 41 15 19 ar 42 15 20 ar 43 16 46 1 44 16 47 1 45 16 48 1 46 17 49 1 47 17 50 1 48 17 51 1 49 18 52 1 50 18 53 1 51 18 54 1 52 19 21 ar 53 19 55 1 54 20 22 ar 55 20 56 1 56 21 23 ar 57 21 57 1 58 22 23 ar 59 22 58 1 60 23 59 1 @MOLECULE TRIDIHEXETHYL 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4930 -3.2882 1.4899 O.3 1 LIG1 -0.3835 2 N 1.5796 0.1012 4.1486 N.4 1 LIG1 0.2428 3 C -0.1535 -2.5103 -0.0364 C.3 1 LIG1 -0.0078 4 C 1.0828 -2.0969 0.8370 C.3 1 LIG1 0.0985 5 C 0.7090 -1.1308 2.0023 C.3 1 LIG1 0.0208 6 C 1.9089 -0.6624 2.8878 C.3 1 LIG1 -0.0271 7 C -1.3319 -3.1228 0.7684 C.3 1 LIG1 -0.0473 8 C -0.6961 -1.3909 -0.9627 C.3 1 LIG1 -0.0473 9 C -2.4515 -3.6343 -0.1513 C.3 1 LIG1 -0.0527 10 C -1.8337 -1.8900 -1.8700 C.3 1 LIG1 -0.0527 11 C -2.9760 -2.5117 -1.0560 C.3 1 LIG1 -0.0530 12 C 2.8941 0.7013 4.5902 C.3 1 LIG1 -0.0330 13 C 0.5700 1.1633 3.7859 C.3 1 LIG1 -0.0330 14 C 1.0663 -0.9066 5.1502 C.3 1 LIG1 -0.0330 15 C 2.2161 -1.5539 -0.0558 C.ar 1 LIG1 -0.0157 16 C 3.0658 1.0774 6.0789 C.3 1 LIG1 -0.0244 17 C 0.4661 2.4160 4.6814 C.3 1 LIG1 -0.0244 18 C 0.1645 -0.3946 6.2926 C.3 1 LIG1 -0.0244 19 C 2.3102 -0.1759 -0.3726 C.ar 1 LIG1 -0.0558 20 C 3.1752 -2.4366 -0.6097 C.ar 1 LIG1 -0.0558 21 C 3.3442 0.3072 -1.1971 C.ar 1 LIG1 -0.0614 22 C 4.2096 -1.9543 -1.4346 C.ar 1 LIG1 -0.0614 23 C 4.2973 -0.5813 -1.7263 C.ar 1 LIG1 -0.0617 24 H 0.2029 -3.2982 -0.7030 H 1 LIG1 0.0332 25 H 0.2072 -0.2629 1.5786 H 1 LIG1 0.0348 26 H -0.0449 -1.6095 2.6218 H 1 LIG1 0.0348 27 H 2.5176 -1.5279 3.1554 H 1 LIG1 0.0816 28 H 2.5568 -0.0396 2.2704 H 1 LIG1 0.0816 29 H -0.9893 -3.9480 1.3927 H 1 LIG1 0.0269 30 H -1.7575 -2.3801 1.4429 H 1 LIG1 0.0269 31 H -1.0527 -0.5505 -0.3669 H 1 LIG1 0.0269 32 H 0.0902 -1.0030 -1.6082 H 1 LIG1 0.0269 33 H -2.0788 -4.4573 -0.7625 H 1 LIG1 0.0265 34 H -3.2680 -4.0392 0.4474 H 1 LIG1 0.0265 35 H -2.2150 -1.0659 -2.4737 H 1 LIG1 0.0265 36 H -1.4424 -2.6287 -2.5707 H 1 LIG1 0.0265 37 H -3.7433 -2.9002 -1.7263 H 1 LIG1 0.0265 38 H -3.4549 -1.7429 -0.4482 H 1 LIG1 0.0265 39 H 3.6973 -0.0101 4.3881 H 1 LIG1 0.0812 40 H 3.1255 1.5667 3.9670 H 1 LIG1 0.0812 41 H 0.8170 1.5518 2.7963 H 1 LIG1 0.0812 42 H -0.4185 0.7125 3.6874 H 1 LIG1 0.0812 43 H 0.4770 -1.6736 4.6535 H 1 LIG1 0.0812 44 H 1.9086 -1.4581 5.5703 H 1 LIG1 0.0812 45 H 2.2823 -3.1098 1.9770 H 1 LIG1 0.2106 46 H 4.0534 1.5122 6.2340 H 1 LIG1 0.0281 47 H 2.3491 1.8154 6.4296 H 1 LIG1 0.0281 48 H 3.0098 0.2089 6.7344 H 1 LIG1 0.0281 49 H 1.3868 2.9987 4.6840 H 1 LIG1 0.0281 50 H 0.1945 2.1948 5.7104 H 1 LIG1 0.0281 51 H -0.3105 3.0768 4.2957 H 1 LIG1 0.0281 52 H -0.1236 -1.2277 6.9341 H 1 LIG1 0.0281 53 H 0.6535 0.3323 6.9367 H 1 LIG1 0.0281 54 H -0.7624 0.0413 5.9210 H 1 LIG1 0.0281 55 H 1.5855 0.5280 0.0069 H 1 LIG1 0.0621 56 H 3.1258 -3.4977 -0.4142 H 1 LIG1 0.0621 57 H 3.4032 1.3608 -1.4275 H 1 LIG1 0.0618 58 H 4.9344 -2.6405 -1.8473 H 1 LIG1 0.0618 59 H 5.0896 -0.2116 -2.3606 H 1 LIG1 0.0618 @BOND 1 1 45 1 2 1 4 1 3 2 12 1 4 2 13 1 5 2 14 1 6 2 6 1 7 3 7 1 8 3 8 1 9 3 24 1 10 3 4 1 11 4 5 1 12 4 15 1 13 5 6 1 14 5 25 1 15 5 26 1 16 6 27 1 17 6 28 1 18 7 9 1 19 7 29 1 20 7 30 1 21 8 10 1 22 8 31 1 23 8 32 1 24 9 11 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 37 1 31 11 38 1 32 12 16 1 33 12 39 1 34 12 40 1 35 13 17 1 36 13 41 1 37 13 42 1 38 14 18 1 39 14 43 1 40 14 44 1 41 15 19 ar 42 15 20 ar 43 16 46 1 44 16 47 1 45 16 48 1 46 17 49 1 47 17 50 1 48 17 51 1 49 18 52 1 50 18 53 1 51 18 54 1 52 19 21 ar 53 19 55 1 54 20 22 ar 55 20 56 1 56 21 23 ar 57 21 57 1 58 22 23 ar 59 22 58 1 60 23 59 1 @MOLECULE TALBUTAL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9634 -0.5660 -0.1137 O.2 1 LIG1 -0.2740 2 O 3.6686 0.3109 0.1288 O.2 1 LIG1 -0.2740 3 O 0.6378 3.6470 0.1267 O.2 1 LIG1 -0.2516 4 N -0.1540 1.5352 0.0851 N.am 1 LIG1 -0.2278 5 N 2.1515 1.9748 0.0271 N.am 1 LIG1 -0.2278 6 C 1.4180 -0.4563 -0.1533 C.3 1 LIG1 0.1297 7 C 1.5317 -1.5498 0.9940 C.3 1 LIG1 -0.0214 8 C 1.4614 -1.0809 -1.5967 C.3 1 LIG1 -0.0123 9 C 2.7344 -2.5284 0.8982 C.3 1 LIG1 -0.0519 10 C 0.0072 0.1939 -0.0492 C.2 1 LIG1 0.2384 11 C 2.4921 0.6606 0.0113 C.2 1 LIG1 0.2384 12 C 1.4556 -0.9397 2.4198 C.3 1 LIG1 -0.0610 13 C 0.8695 2.4349 0.0765 C.2 1 LIG1 0.3169 14 C 2.6877 -3.6994 1.8918 C.3 1 LIG1 -0.0650 15 C 2.8172 -1.4127 -2.2095 C.2 1 LIG1 -0.0897 16 C -1.5276 2.0717 0.1995 C.3 1 LIG1 0.0124 17 C 3.2413 2.9745 0.0591 C.3 1 LIG1 0.0124 18 C 3.1565 -2.6118 -2.7073 C.2 1 LIG1 -0.1026 19 H 0.6547 -2.1927 0.9032 H 1 LIG1 0.0313 20 H 0.8543 -1.9877 -1.6130 H 1 LIG1 0.0322 21 H 0.9867 -0.4046 -2.3106 H 1 LIG1 0.0322 22 H 2.7577 -2.9801 -0.0883 H 1 LIG1 0.0266 23 H 3.6820 -2.0071 1.0232 H 1 LIG1 0.0266 24 H 1.3100 -1.7092 3.1768 H 1 LIG1 0.0233 25 H 2.3687 -0.4017 2.6757 H 1 LIG1 0.0233 26 H 0.6229 -0.2475 2.5387 H 1 LIG1 0.0233 27 H 3.4816 -4.4147 1.6761 H 1 LIG1 0.0230 28 H 2.8284 -3.3676 2.9201 H 1 LIG1 0.0230 29 H 1.7389 -4.2331 1.8321 H 1 LIG1 0.0230 30 H 3.5424 -0.6143 -2.2611 H 1 LIG1 0.0567 31 H -1.5887 2.8887 0.9207 H 1 LIG1 0.0434 32 H -1.8605 2.4529 -0.7667 H 1 LIG1 0.0434 33 H -2.2670 1.3444 0.5377 H 1 LIG1 0.0434 34 H 3.4637 3.2504 1.0906 H 1 LIG1 0.0434 35 H 4.1682 2.6239 -0.3979 H 1 LIG1 0.0434 36 H 2.9931 3.8873 -0.4851 H 1 LIG1 0.0434 37 H 2.4666 -3.4429 -2.6920 H 1 LIG1 0.0532 38 H 4.1333 -2.7771 -3.1376 H 1 LIG1 0.0532 @BOND 1 1 10 2 2 2 11 2 3 3 13 2 4 4 10 am 5 4 13 am 6 4 16 1 7 5 11 am 8 5 13 am 9 5 17 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 11 1 14 7 9 1 15 7 12 1 16 7 19 1 17 8 15 1 18 8 20 1 19 8 21 1 20 9 14 1 21 9 22 1 22 9 23 1 23 12 24 1 24 12 25 1 25 12 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 18 2 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 @MOLECULE TALBUTAL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9420 0.1891 -0.4866 O.2 1 LIG1 -0.2740 2 O 3.4935 0.6274 -1.3085 O.2 1 LIG1 -0.2740 3 O 1.4057 3.5392 1.4339 O.2 1 LIG1 -0.2516 4 N 0.2149 1.8253 0.5627 N.am 1 LIG1 -0.2278 5 N 2.5128 2.0334 0.1605 N.am 1 LIG1 -0.2278 6 C 1.4346 -0.1921 -0.3501 C.3 1 LIG1 0.1297 7 C 1.7135 -1.0725 0.9365 C.3 1 LIG1 -0.0214 8 C 1.2217 -1.0597 -1.6476 C.3 1 LIG1 -0.0123 9 C 3.1252 -1.7203 1.0399 C.3 1 LIG1 -0.0519 10 C 0.1400 0.6447 -0.1062 C.2 1 LIG1 0.2384 11 C 2.5576 0.8734 -0.5454 C.2 1 LIG1 0.2384 12 C 0.6231 -2.1394 1.2025 C.3 1 LIG1 -0.0610 13 C 1.3838 2.4985 0.7701 C.2 1 LIG1 0.3169 14 C 3.5277 -2.1133 2.4694 C.3 1 LIG1 -0.0650 15 C 2.3315 -2.0202 -2.0529 C.2 1 LIG1 -0.0897 16 C -1.0355 2.4532 1.0348 C.3 1 LIG1 0.0124 17 C 3.7227 2.8786 0.2040 C.3 1 LIG1 0.0124 18 C 2.1732 -3.3465 -2.1812 C.2 1 LIG1 -0.1026 19 H 1.6578 -0.3860 1.7835 H 1 LIG1 0.0313 20 H 0.3083 -1.6507 -1.5684 H 1 LIG1 0.0322 21 H 1.0593 -0.3978 -2.5000 H 1 LIG1 0.0322 22 H 3.1844 -2.6064 0.4100 H 1 LIG1 0.0266 23 H 3.9004 -1.0476 0.6789 H 1 LIG1 0.0266 24 H 0.7672 -2.6277 2.1651 H 1 LIG1 0.0233 25 H -0.3798 -1.7161 1.2303 H 1 LIG1 0.0233 26 H 0.6318 -2.9202 0.4424 H 1 LIG1 0.0233 27 H 4.5489 -2.4947 2.4875 H 1 LIG1 0.0230 28 H 3.4859 -1.2562 3.1420 H 1 LIG1 0.0230 29 H 2.8861 -2.8940 2.8761 H 1 LIG1 0.0230 30 H 3.3050 -1.6032 -2.2584 H 1 LIG1 0.0567 31 H -0.9223 2.8945 2.0265 H 1 LIG1 0.0434 32 H -1.3388 3.2445 0.3481 H 1 LIG1 0.0434 33 H -1.8707 1.7571 1.1261 H 1 LIG1 0.0434 34 H 3.8603 3.3544 1.1764 H 1 LIG1 0.0434 35 H 4.6459 2.3249 0.0252 H 1 LIG1 0.0434 36 H 3.6566 3.6656 -0.5484 H 1 LIG1 0.0434 37 H 1.2211 -3.8210 -1.9933 H 1 LIG1 0.0532 38 H 2.9989 -3.9768 -2.4767 H 1 LIG1 0.0532 @BOND 1 1 10 2 2 2 11 2 3 3 13 2 4 4 10 am 5 4 13 am 6 4 16 1 7 5 11 am 8 5 13 am 9 5 17 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 11 1 14 7 9 1 15 7 12 1 16 7 19 1 17 8 15 1 18 8 20 1 19 8 21 1 20 9 14 1 21 9 22 1 22 9 23 1 23 12 24 1 24 12 25 1 25 12 26 1 26 14 27 1 27 14 28 1 28 14 29 1 29 15 18 2 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 @MOLECULE TRIDIHEXETHYL 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4785 1.6920 0.3290 O.3 1 LIG1 -0.3835 2 N 3.0716 -0.6827 -2.1613 N.4 1 LIG1 0.2428 3 C -1.4099 0.2504 0.3652 C.3 1 LIG1 -0.0078 4 C 0.1576 0.3116 0.4009 C.3 1 LIG1 0.0985 5 C 0.8198 -0.3023 -0.8701 C.3 1 LIG1 0.0208 6 C 2.3829 -0.2945 -0.8744 C.3 1 LIG1 -0.0271 7 C -2.0488 0.8922 -0.8963 C.3 1 LIG1 -0.0473 8 C -2.0083 -1.1649 0.5757 C.3 1 LIG1 -0.0473 9 C -3.5824 0.9270 -0.8095 C.3 1 LIG1 -0.0527 10 C -3.5450 -1.1408 0.6401 C.3 1 LIG1 -0.0527 11 C -4.1537 -0.4821 -0.6048 C.3 1 LIG1 -0.0530 12 C 4.5129 -0.9155 -1.7722 C.3 1 LIG1 -0.0330 13 C 2.4142 -1.9447 -2.6656 C.3 1 LIG1 -0.0330 14 C 2.9345 0.4905 -3.1033 C.3 1 LIG1 -0.0330 15 C 0.6910 -0.2981 1.7124 C.ar 1 LIG1 -0.0157 16 C 5.5971 -0.7944 -2.8662 C.3 1 LIG1 -0.0244 17 C 3.2192 -2.8694 -3.6031 C.3 1 LIG1 -0.0244 18 C 3.0401 0.2168 -4.6180 C.3 1 LIG1 -0.0244 19 C 1.0038 -1.6766 1.8119 C.ar 1 LIG1 -0.0558 20 C 0.8482 0.5103 2.8647 C.ar 1 LIG1 -0.0558 21 C 1.4812 -2.2243 3.0179 C.ar 1 LIG1 -0.0614 22 C 1.3254 -0.0367 4.0714 C.ar 1 LIG1 -0.0614 23 C 1.6458 -1.4040 4.1483 C.ar 1 LIG1 -0.0617 24 H -1.7506 0.8445 1.2156 H 1 LIG1 0.0332 25 H 0.4593 -1.3229 -0.9837 H 1 LIG1 0.0348 26 H 0.4436 0.2216 -1.7449 H 1 LIG1 0.0348 27 H 2.7384 0.6930 -0.5749 H 1 LIG1 0.0816 28 H 2.7226 -0.9691 -0.0881 H 1 LIG1 0.0816 29 H -1.6847 1.9093 -1.0421 H 1 LIG1 0.0269 30 H -1.7705 0.3326 -1.7891 H 1 LIG1 0.0269 31 H -1.6917 -1.8297 -0.2281 H 1 LIG1 0.0269 32 H -1.6495 -1.6063 1.5040 H 1 LIG1 0.0269 33 H -3.8901 1.5733 0.0137 H 1 LIG1 0.0265 34 H -3.9960 1.3658 -1.7180 H 1 LIG1 0.0265 35 H -3.9276 -2.1564 0.7462 H 1 LIG1 0.0265 36 H -3.8632 -0.5981 1.5312 H 1 LIG1 0.0265 37 H -5.2389 -0.4346 -0.5088 H 1 LIG1 0.0265 38 H -3.9461 -1.0944 -1.4832 H 1 LIG1 0.0265 39 H 4.8002 -0.1853 -1.0130 H 1 LIG1 0.0812 40 H 4.6030 -1.8831 -1.2758 H 1 LIG1 0.0812 41 H 2.1651 -2.5716 -1.8076 H 1 LIG1 0.0812 42 H 1.4620 -1.6996 -3.1381 H 1 LIG1 0.0812 43 H 1.9689 0.9734 -2.9747 H 1 LIG1 0.0812 44 H 3.6508 1.2638 -2.8220 H 1 LIG1 0.0812 45 H 1.4135 1.7904 0.4186 H 1 LIG1 0.2106 46 H 6.5757 -1.0075 -2.4355 H 1 LIG1 0.0281 47 H 5.4680 -1.4917 -3.6898 H 1 LIG1 0.0281 48 H 5.6591 0.2125 -3.2780 H 1 LIG1 0.0281 49 H 3.5225 -2.3918 -4.5313 H 1 LIG1 0.0281 50 H 2.6061 -3.7253 -3.8860 H 1 LIG1 0.0281 51 H 4.1055 -3.2778 -3.1183 H 1 LIG1 0.0281 52 H 3.9994 -0.1992 -4.9163 H 1 LIG1 0.0281 53 H 2.9266 1.1509 -5.1685 H 1 LIG1 0.0281 54 H 2.2510 -0.4460 -4.9721 H 1 LIG1 0.0281 55 H 0.8743 -2.3340 0.9658 H 1 LIG1 0.0621 56 H 0.5978 1.5606 2.8397 H 1 LIG1 0.0621 57 H 1.7170 -3.2767 3.0767 H 1 LIG1 0.0618 58 H 1.4417 0.5939 4.9405 H 1 LIG1 0.0618 59 H 2.0100 -1.8240 5.0744 H 1 LIG1 0.0618 @BOND 1 1 45 1 2 1 4 1 3 2 12 1 4 2 13 1 5 2 14 1 6 2 6 1 7 3 7 1 8 3 8 1 9 3 24 1 10 3 4 1 11 4 5 1 12 4 15 1 13 5 6 1 14 5 25 1 15 5 26 1 16 6 27 1 17 6 28 1 18 7 9 1 19 7 29 1 20 7 30 1 21 8 10 1 22 8 31 1 23 8 32 1 24 9 11 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 37 1 31 11 38 1 32 12 16 1 33 12 39 1 34 12 40 1 35 13 17 1 36 13 41 1 37 13 42 1 38 14 18 1 39 14 43 1 40 14 44 1 41 15 19 ar 42 15 20 ar 43 16 46 1 44 16 47 1 45 16 48 1 46 17 49 1 47 17 50 1 48 17 51 1 49 18 52 1 50 18 53 1 51 18 54 1 52 19 21 ar 53 19 55 1 54 20 22 ar 55 20 56 1 56 21 23 ar 57 21 57 1 58 22 23 ar 59 22 58 1 60 23 59 1 @MOLECULE TRIDIHEXETHYL 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4671 -2.2011 -0.5839 O.3 1 LIG1 -0.3835 2 N 3.2598 -0.7384 -2.1102 N.4 1 LIG1 0.2428 3 C -1.5428 -0.1438 -0.1605 C.3 1 LIG1 -0.0078 4 C -0.1786 -0.9104 -0.0682 C.3 1 LIG1 0.0985 5 C 0.8812 -0.3604 -1.0680 C.3 1 LIG1 0.0208 6 C 2.2501 -1.1137 -1.0516 C.3 1 LIG1 -0.0271 7 C -2.6396 -0.7425 0.7599 C.3 1 LIG1 -0.0473 8 C -1.4554 1.3830 0.0981 C.3 1 LIG1 -0.0473 9 C -3.9992 -0.0538 0.5613 C.3 1 LIG1 -0.0527 10 C -2.8136 2.0777 -0.0973 C.3 1 LIG1 -0.0527 11 C -3.8935 1.4582 0.7997 C.3 1 LIG1 -0.0530 12 C 4.5526 -1.3700 -1.6491 C.3 1 LIG1 -0.0330 13 C 2.7780 -1.3424 -3.4082 C.3 1 LIG1 -0.0330 14 C 3.3499 0.7681 -2.1408 C.3 1 LIG1 -0.0330 15 C 0.3537 -0.9813 1.3753 C.ar 1 LIG1 -0.0157 16 C 5.6417 -1.6661 -2.7040 C.3 1 LIG1 -0.0244 17 C 3.2715 -0.7107 -4.7265 C.3 1 LIG1 -0.0244 18 C 4.6418 1.4169 -2.6816 C.3 1 LIG1 -0.0244 19 C 0.1482 -2.1341 2.1727 C.ar 1 LIG1 -0.0558 20 C 1.0549 0.1113 1.9399 C.ar 1 LIG1 -0.0558 21 C 0.6370 -2.1943 3.4919 C.ar 1 LIG1 -0.0614 22 C 1.5446 0.0513 3.2586 C.ar 1 LIG1 -0.0614 23 C 1.3373 -1.1025 4.0357 C.ar 1 LIG1 -0.0617 24 H -1.8950 -0.2528 -1.1883 H 1 LIG1 0.0332 25 H 0.4390 -0.3551 -2.0630 H 1 LIG1 0.0348 26 H 1.0656 0.6861 -0.8401 H 1 LIG1 0.0348 27 H 2.7004 -0.9512 -0.0709 H 1 LIG1 0.0816 28 H 2.0725 -2.1889 -1.1099 H 1 LIG1 0.0816 29 H -2.7585 -1.8098 0.5726 H 1 LIG1 0.0269 30 H -2.3462 -0.6469 1.8058 H 1 LIG1 0.0269 31 H -1.1075 1.5754 1.1126 H 1 LIG1 0.0269 32 H -0.7403 1.8553 -0.5730 H 1 LIG1 0.0269 33 H -4.3615 -0.2423 -0.4500 H 1 LIG1 0.0265 34 H -4.7364 -0.4851 1.2391 H 1 LIG1 0.0265 35 H -2.7201 3.1424 0.1185 H 1 LIG1 0.0265 36 H -3.1172 2.0006 -1.1421 H 1 LIG1 0.0265 37 H -4.8558 1.9346 0.6096 H 1 LIG1 0.0265 38 H -3.6542 1.6486 1.8468 H 1 LIG1 0.0265 39 H 4.9802 -0.7732 -0.8417 H 1 LIG1 0.0812 40 H 4.3357 -2.3384 -1.1939 H 1 LIG1 0.0812 41 H 2.9971 -2.4112 -3.4115 H 1 LIG1 0.0812 42 H 1.6932 -1.2990 -3.4688 H 1 LIG1 0.0812 43 H 2.4936 1.1764 -2.6794 H 1 LIG1 0.0812 44 H 3.2613 1.1410 -1.1189 H 1 LIG1 0.0812 45 H 0.3091 -2.7347 -0.5159 H 1 LIG1 0.2106 46 H 6.5142 -2.1009 -2.2160 H 1 LIG1 0.0281 47 H 5.3131 -2.3945 -3.4447 H 1 LIG1 0.0281 48 H 5.9948 -0.7822 -3.2289 H 1 LIG1 0.0281 49 H 2.8476 -1.2507 -5.5733 H 1 LIG1 0.0281 50 H 2.9502 0.3253 -4.8315 H 1 LIG1 0.0281 51 H 4.3512 -0.7507 -4.8480 H 1 LIG1 0.0281 52 H 4.5461 2.5024 -2.6493 H 1 LIG1 0.0281 53 H 5.5124 1.1706 -2.0745 H 1 LIG1 0.0281 54 H 4.8583 1.1607 -3.7156 H 1 LIG1 0.0281 55 H -0.3950 -2.9845 1.7882 H 1 LIG1 0.0621 56 H 1.2241 1.0109 1.3682 H 1 LIG1 0.0621 57 H 0.4712 -3.0794 4.0884 H 1 LIG1 0.0618 58 H 2.0780 0.8932 3.6750 H 1 LIG1 0.0618 59 H 1.7111 -1.1485 5.0480 H 1 LIG1 0.0618 @BOND 1 1 45 1 2 1 4 1 3 2 12 1 4 2 13 1 5 2 14 1 6 2 6 1 7 3 7 1 8 3 8 1 9 3 24 1 10 3 4 1 11 4 5 1 12 4 15 1 13 5 6 1 14 5 25 1 15 5 26 1 16 6 27 1 17 6 28 1 18 7 9 1 19 7 29 1 20 7 30 1 21 8 10 1 22 8 31 1 23 8 32 1 24 9 11 1 25 9 33 1 26 9 34 1 27 10 11 1 28 10 35 1 29 10 36 1 30 11 37 1 31 11 38 1 32 12 16 1 33 12 39 1 34 12 40 1 35 13 17 1 36 13 41 1 37 13 42 1 38 14 18 1 39 14 43 1 40 14 44 1 41 15 19 ar 42 15 20 ar 43 16 46 1 44 16 47 1 45 16 48 1 46 17 49 1 47 17 50 1 48 17 51 1 49 18 52 1 50 18 53 1 51 18 54 1 52 19 21 ar 53 19 55 1 54 20 22 ar 55 20 56 1 56 21 23 ar 57 21 57 1 58 22 23 ar 59 22 58 1 60 23 59 1 @MOLECULE GLUTETHIMIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7926 0.0184 -0.0774 O.2 1 LIG1 -0.2744 2 O 2.1427 3.3513 -0.5888 O.2 1 LIG1 -0.2754 3 N 0.7230 1.6314 -0.3436 N.am 1 LIG1 -0.2557 4 C 1.5036 -0.7161 0.1622 C.3 1 LIG1 0.0724 5 C 2.8601 -0.2033 -0.3891 C.3 1 LIG1 -0.0267 6 C 1.6221 -0.9024 1.7118 C.3 1 LIG1 -0.0378 7 C 1.1870 -2.0348 -0.5911 C.ar 1 LIG1 -0.0324 8 C 3.1590 1.2613 -0.0426 C.3 1 LIG1 0.0256 9 C 0.3928 0.3488 -0.0968 C.2 1 LIG1 0.2297 10 C 1.9593 2.1596 -0.3529 C.2 1 LIG1 0.2193 11 C 0.3872 -1.4542 2.4546 C.3 1 LIG1 -0.0640 12 C 1.5135 -3.2999 -0.0393 C.ar 1 LIG1 -0.0576 13 C 0.6425 -2.0093 -1.9022 C.ar 1 LIG1 -0.0576 14 C 1.2581 -4.4909 -0.7460 C.ar 1 LIG1 -0.0615 15 C 0.3869 -3.1989 -2.6104 C.ar 1 LIG1 -0.0615 16 C 0.6889 -4.4429 -2.0302 C.ar 1 LIG1 -0.0617 17 H 3.6752 -0.8392 -0.0414 H 1 LIG1 0.0283 18 H 2.8699 -0.2910 -1.4772 H 1 LIG1 0.0283 19 H 2.4798 -1.5341 1.9427 H 1 LIG1 0.0276 20 H 1.8653 0.0553 2.1728 H 1 LIG1 0.0276 21 H 3.4058 1.3651 1.0140 H 1 LIG1 0.0359 22 H 4.0292 1.6076 -0.6014 H 1 LIG1 0.0359 23 H -0.0400 2.2655 -0.5272 H 1 LIG1 0.1575 24 H 0.6240 -1.6283 3.5043 H 1 LIG1 0.0230 25 H -0.4467 -0.7533 2.4310 H 1 LIG1 0.0230 26 H 0.0369 -2.3986 2.0409 H 1 LIG1 0.0230 27 H 1.9680 -3.3872 0.9346 H 1 LIG1 0.0621 28 H 0.4164 -1.0714 -2.3876 H 1 LIG1 0.0621 29 H 1.5059 -5.4440 -0.3023 H 1 LIG1 0.0618 30 H -0.0363 -3.1553 -3.6031 H 1 LIG1 0.0618 31 H 0.4952 -5.3564 -2.5728 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 9 am 4 3 10 am 5 3 23 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 17 1 12 5 18 1 13 6 11 1 14 6 19 1 15 6 20 1 16 7 12 ar 17 7 13 ar 18 8 10 1 19 8 21 1 20 8 22 1 21 11 24 1 22 11 25 1 23 11 26 1 24 12 14 ar 25 12 27 1 26 13 15 ar 27 13 28 1 28 14 16 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE GLUTETHIMIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3833 0.1464 -1.5314 O.2 1 LIG1 -0.2744 2 O 1.1122 3.0445 1.5264 O.2 1 LIG1 -0.2754 3 N 0.4035 1.5391 0.0214 N.am 1 LIG1 -0.2557 4 C 1.6675 -0.5903 -0.4727 C.3 1 LIG1 0.0724 5 C 2.3202 -0.3244 0.9095 C.3 1 LIG1 -0.0267 6 C 2.7245 -0.3194 -1.5949 C.3 1 LIG1 -0.0378 7 C 1.1594 -2.0559 -0.4502 C.ar 1 LIG1 -0.0324 8 C 2.5471 1.1621 1.2149 C.3 1 LIG1 0.0256 9 C 0.4840 0.4017 -0.6963 C.2 1 LIG1 0.2297 10 C 1.2875 1.9840 0.9314 C.2 1 LIG1 0.2193 11 C 2.2886 -0.5727 -3.0534 C.3 1 LIG1 -0.0640 12 C -0.0637 -2.3911 0.1883 C.ar 1 LIG1 -0.0576 13 C 1.9364 -3.1171 -0.9807 C.ar 1 LIG1 -0.0576 14 C -0.5156 -3.7231 0.2480 C.ar 1 LIG1 -0.0615 15 C 1.4859 -4.4501 -0.9223 C.ar 1 LIG1 -0.0615 16 C 0.2564 -4.7547 -0.3132 C.ar 1 LIG1 -0.0617 17 H 1.6832 -0.7276 1.6989 H 1 LIG1 0.0283 18 H 3.2625 -0.8672 0.9942 H 1 LIG1 0.0283 19 H 3.0515 0.7193 -1.5395 H 1 LIG1 0.0276 20 H 3.6291 -0.8939 -1.3959 H 1 LIG1 0.0276 21 H 2.8393 1.2890 2.2580 H 1 LIG1 0.0359 22 H 3.3636 1.5596 0.6121 H 1 LIG1 0.0359 23 H -0.3986 2.1259 -0.1531 H 1 LIG1 0.1575 24 H 3.1342 -0.4418 -3.7287 H 1 LIG1 0.0230 25 H 1.9047 -1.5801 -3.2069 H 1 LIG1 0.0230 26 H 1.5174 0.1274 -3.3734 H 1 LIG1 0.0230 27 H -0.6736 -1.6274 0.6479 H 1 LIG1 0.0621 28 H 2.8942 -2.9357 -1.4415 H 1 LIG1 0.0621 29 H -1.4539 -3.9531 0.7309 H 1 LIG1 0.0618 30 H 2.0897 -5.2414 -1.3415 H 1 LIG1 0.0618 31 H -0.0880 -5.7774 -0.2667 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 9 am 4 3 10 am 5 3 23 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 17 1 12 5 18 1 13 6 11 1 14 6 19 1 15 6 20 1 16 7 12 ar 17 7 13 ar 18 8 10 1 19 8 21 1 20 8 22 1 21 11 24 1 22 11 25 1 23 11 26 1 24 12 14 ar 25 12 27 1 26 13 15 ar 27 13 28 1 28 14 16 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE HYDROXYCHLOROQUINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1906 3.9766 1.0233 C.ar 1 LIG1 0.0213 2 C -0.0436 2.6461 1.5022 C.ar 1 LIG1 0.0380 3 C 0.9389 4.8471 1.0520 C.ar 1 LIG1 0.0741 4 N -1.1398 1.7626 1.4899 N.pl3 1 LIG1 -0.3407 5 C 0.7928 6.1672 0.5761 C.ar 1 LIG1 -0.0173 6 C -1.4275 4.4523 0.5211 C.ar 1 LIG1 -0.0494 7 N 2.1410 4.4471 1.5198 N.ar 1 LIG1 -0.2548 8 C -0.4381 6.6311 0.0793 C.ar 1 LIG1 0.0430 9 C 1.2253 2.2558 1.9874 C.ar 1 LIG1 -0.0221 10 C -1.5494 5.7724 0.0519 C.ar 1 LIG1 -0.0426 11 C 2.2763 3.1874 1.9735 C.ar 1 LIG1 0.0300 12 N -3.9152 -3.2970 3.9990 N.3 1 LIG1 -0.3004 13 CL -0.5831 8.2514 -0.4952 Cl 1 LIG1 -0.0835 14 C -1.0443 0.3562 1.8657 C.3 1 LIG1 0.0179 15 O -6.5534 -4.4882 6.3794 O.3 1 LIG1 -0.3937 16 C -2.4503 -1.5759 2.8540 C.3 1 LIG1 -0.0385 17 C -3.8580 -2.0051 3.3091 C.3 1 LIG1 -0.0010 18 C -5.1947 -3.4048 4.7131 C.3 1 LIG1 0.0221 19 C -3.7116 -4.4140 3.0653 C.3 1 LIG1 -0.0039 20 C -2.4473 -0.1718 2.2260 C.3 1 LIG1 -0.0337 21 C -5.3611 -4.6218 5.6363 C.3 1 LIG1 0.0569 22 C -0.3871 -0.4602 0.7364 C.3 1 LIG1 -0.0467 23 C -2.8665 -5.5648 3.6307 C.3 1 LIG1 -0.0524 24 H -2.0209 2.0884 1.1210 H 1 LIG1 0.1464 25 H 1.6414 6.8353 0.5929 H 1 LIG1 0.0653 26 H -2.3002 3.8181 0.4862 H 1 LIG1 0.0625 27 H 1.4175 1.2644 2.3668 H 1 LIG1 0.0651 28 H -2.4968 6.1253 -0.3290 H 1 LIG1 0.0632 29 H 3.2552 2.9123 2.3377 H 1 LIG1 0.0830 30 H -0.4337 0.2813 2.7653 H 1 LIG1 0.0495 31 H -6.6409 -5.2393 6.9464 H 1 LIG1 0.2095 32 H -2.0458 -2.2915 2.1409 H 1 LIG1 0.0278 33 H -1.7798 -1.5871 3.7142 H 1 LIG1 0.0278 34 H -4.2234 -1.2258 3.9795 H 1 LIG1 0.0427 35 H -4.5409 -2.0088 2.4579 H 1 LIG1 0.0427 36 H -5.3183 -2.5174 5.3358 H 1 LIG1 0.0449 37 H -6.0190 -3.3805 3.9984 H 1 LIG1 0.0449 38 H -4.6728 -4.7942 2.7164 H 1 LIG1 0.0424 39 H -3.2087 -4.0734 2.1617 H 1 LIG1 0.0424 40 H -2.9080 0.5182 2.9348 H 1 LIG1 0.0283 41 H -3.0850 -0.1654 1.3408 H 1 LIG1 0.0283 42 H -5.4250 -5.5459 5.0628 H 1 LIG1 0.0570 43 H -4.5191 -4.7057 6.3241 H 1 LIG1 0.0570 44 H -0.2255 -1.4965 1.0312 H 1 LIG1 0.0247 45 H -1.0056 -0.4617 -0.1617 H 1 LIG1 0.0247 46 H 0.5872 -0.0566 0.4613 H 1 LIG1 0.0247 47 H -2.7319 -6.3441 2.8806 H 1 LIG1 0.0242 48 H -1.8758 -5.2101 3.9161 H 1 LIG1 0.0242 49 H -3.3125 -6.0306 4.5067 H 1 LIG1 0.0242 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 ar 4 2 4 1 5 2 9 ar 6 3 5 ar 7 3 7 ar 8 4 14 1 9 4 24 1 10 5 8 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 ar 15 8 10 ar 16 8 13 1 17 9 11 ar 18 9 27 1 19 10 28 1 20 11 29 1 21 12 17 1 22 12 18 1 23 12 19 1 24 14 20 1 25 14 22 1 26 14 30 1 27 15 21 1 28 15 31 1 29 16 20 1 30 16 17 1 31 16 32 1 32 16 33 1 33 17 34 1 34 17 35 1 35 18 21 1 36 18 36 1 37 18 37 1 38 19 23 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE HYDROXYCHLOROQUINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4576 3.7406 0.7117 C.ar 1 LIG1 0.0213 2 C -0.4374 2.4230 1.2490 C.ar 1 LIG1 0.0380 3 C 0.1299 4.8023 1.4620 C.ar 1 LIG1 0.0741 4 N -1.0140 1.3639 0.5183 N.pl3 1 LIG1 -0.3407 5 C 0.1089 6.1080 0.9280 C.ar 1 LIG1 -0.0173 6 C -1.0463 4.0205 -0.5474 C.ar 1 LIG1 -0.0494 7 N 0.7048 4.5969 2.6661 N.ar 1 LIG1 -0.2548 8 C -0.4773 6.3754 -0.3216 C.ar 1 LIG1 0.0430 9 C 0.1722 2.2413 2.5108 C.ar 1 LIG1 -0.0221 10 C -1.0555 5.3301 -1.0599 C.ar 1 LIG1 -0.0426 11 C 0.7234 3.3508 3.1721 C.ar 1 LIG1 0.0300 12 N -3.7400 -3.2616 3.8953 N.3 1 LIG1 -0.3004 13 CL -0.4862 7.9836 -0.9462 Cl 1 LIG1 -0.0835 14 C -1.1074 -0.0375 0.9263 C.3 1 LIG1 0.0179 15 O -5.0400 -4.5439 7.1682 O.3 1 LIG1 -0.3937 16 C -2.4157 -1.7170 2.3855 C.3 1 LIG1 -0.0385 17 C -3.4078 -1.8756 3.5531 C.3 1 LIG1 -0.0010 18 C -4.3590 -3.2924 5.2274 C.3 1 LIG1 0.0221 19 C -4.6015 -3.8749 2.8744 C.3 1 LIG1 -0.0039 20 C -2.0259 -0.2483 2.1520 C.3 1 LIG1 -0.0337 21 C -4.6182 -4.6825 5.8286 C.3 1 LIG1 0.0569 22 C 0.2682 -0.7291 1.0033 C.3 1 LIG1 -0.0467 23 C -4.2815 -5.3473 2.5776 C.3 1 LIG1 -0.0524 24 H -1.4225 1.5909 -0.3763 H 1 LIG1 0.1464 25 H 0.5511 6.9186 1.4884 H 1 LIG1 0.0653 26 H -1.4998 3.2422 -1.1420 H 1 LIG1 0.0625 27 H 0.2349 1.2819 2.9935 H 1 LIG1 0.0651 28 H -1.5070 5.5313 -2.0205 H 1 LIG1 0.0632 29 H 1.1938 3.2333 4.1372 H 1 LIG1 0.0830 30 H -1.6219 -0.5065 0.0869 H 1 LIG1 0.0495 31 H -5.1906 -5.4050 7.5273 H 1 LIG1 0.2095 32 H -2.8310 -2.1216 1.4635 H 1 LIG1 0.0278 33 H -1.5232 -2.3035 2.6042 H 1 LIG1 0.0278 34 H -2.9530 -1.3930 4.4194 H 1 LIG1 0.0427 35 H -4.3213 -1.3156 3.3464 H 1 LIG1 0.0427 36 H -3.7055 -2.7647 5.9238 H 1 LIG1 0.0449 37 H -5.2925 -2.7273 5.2134 H 1 LIG1 0.0449 38 H -5.6509 -3.7704 3.1538 H 1 LIG1 0.0424 39 H -4.5161 -3.3419 1.9289 H 1 LIG1 0.0424 40 H -1.5727 0.1426 3.0605 H 1 LIG1 0.0283 41 H -2.9404 0.3277 2.0036 H 1 LIG1 0.0283 42 H -5.4013 -5.2079 5.2831 H 1 LIG1 0.0570 43 H -3.7151 -5.2929 5.7999 H 1 LIG1 0.0570 44 H 0.8608 -0.4140 1.8591 H 1 LIG1 0.0247 45 H 0.1589 -1.8112 1.0710 H 1 LIG1 0.0247 46 H 0.8536 -0.5273 0.1057 H 1 LIG1 0.0247 47 H -4.9357 -5.7297 1.7941 H 1 LIG1 0.0242 48 H -3.2543 -5.4545 2.2279 H 1 LIG1 0.0242 49 H -4.4014 -5.9930 3.4446 H 1 LIG1 0.0242 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 ar 4 2 4 1 5 2 9 ar 6 3 5 ar 7 3 7 ar 8 4 14 1 9 4 24 1 10 5 8 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 ar 15 8 10 ar 16 8 13 1 17 9 11 ar 18 9 27 1 19 10 28 1 20 11 29 1 21 12 17 1 22 12 18 1 23 12 19 1 24 14 20 1 25 14 22 1 26 14 30 1 27 15 21 1 28 15 31 1 29 16 20 1 30 16 17 1 31 16 32 1 32 16 33 1 33 17 34 1 34 17 35 1 35 18 21 1 36 18 36 1 37 18 37 1 38 19 23 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE METHYPRYLON 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 4.0473 0.5026 0.9878 O.2 1 LIG1 -0.2960 2 O -0.1793 -1.3511 -0.2458 O.2 1 LIG1 -0.2747 3 N 0.0904 0.7217 0.4829 N.am 1 LIG1 -0.3138 4 C 2.1453 -0.7208 0.0788 C.3 1 LIG1 0.1045 5 C 2.2461 1.9151 0.2320 C.3 1 LIG1 0.0312 6 C 2.9147 0.5629 0.5042 C.2 1 LIG1 0.1524 7 C 2.6123 -1.0178 -1.3838 C.3 1 LIG1 -0.0351 8 C 2.5743 -1.8692 1.0642 C.3 1 LIG1 -0.0351 9 C 0.5977 -0.4661 0.1067 C.2 1 LIG1 0.2264 10 C 0.8535 1.8987 0.8738 C.3 1 LIG1 0.0209 11 C 3.0843 3.1163 0.7052 C.3 1 LIG1 -0.0542 12 C 2.2496 -2.3799 -2.0017 C.3 1 LIG1 -0.0639 13 C 1.6534 -3.0919 1.2549 C.3 1 LIG1 -0.0639 14 H 2.1267 1.9949 -0.8490 H 1 LIG1 0.0390 15 H 2.2164 -0.2442 -2.0444 H 1 LIG1 0.0277 16 H 3.6973 -0.9168 -1.4519 H 1 LIG1 0.0277 17 H 3.5509 -2.2421 0.7518 H 1 LIG1 0.0277 18 H 2.7380 -1.4612 2.0635 H 1 LIG1 0.0277 19 H 0.2939 2.7861 0.5766 H 1 LIG1 0.0469 20 H 0.9284 1.9226 1.9622 H 1 LIG1 0.0469 21 H -0.9151 0.8158 0.4739 H 1 LIG1 0.1487 22 H 2.5848 4.0556 0.4672 H 1 LIG1 0.0237 23 H 3.2467 3.0923 1.7836 H 1 LIG1 0.0237 24 H 4.0606 3.1356 0.2193 H 1 LIG1 0.0237 25 H 2.5843 -2.4225 -3.0382 H 1 LIG1 0.0230 26 H 2.7411 -3.1998 -1.4793 H 1 LIG1 0.0230 27 H 1.1771 -2.5671 -2.0063 H 1 LIG1 0.0230 28 H 2.1475 -3.8445 1.8695 H 1 LIG1 0.0230 29 H 0.7310 -2.8218 1.7693 H 1 LIG1 0.0230 30 H 1.3849 -3.5694 0.3145 H 1 LIG1 0.0230 @BOND 1 1 6 2 2 2 9 2 3 3 9 am 4 3 10 1 5 3 21 1 6 4 6 1 7 4 7 1 8 4 8 1 9 4 9 1 10 5 6 1 11 5 10 1 12 5 11 1 13 5 14 1 14 7 12 1 15 7 15 1 16 7 16 1 17 8 13 1 18 8 17 1 19 8 18 1 20 10 19 1 21 10 20 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 @MOLECULE METHYPRYLON 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.9441 0.9121 -0.4190 O.2 1 LIG1 -0.2960 2 O -0.1665 -1.3226 -0.3759 O.2 1 LIG1 -0.2747 3 N 0.0983 0.7445 0.3704 N.am 1 LIG1 -0.3138 4 C 2.1551 -0.7081 -0.0042 C.3 1 LIG1 0.1045 5 C 2.2849 1.6348 1.1754 C.3 1 LIG1 0.0312 6 C 2.8974 0.6470 0.1752 C.2 1 LIG1 0.1524 7 C 2.6111 -1.3420 -1.3667 C.3 1 LIG1 -0.0351 8 C 2.5854 -1.6242 1.1954 C.3 1 LIG1 -0.0351 9 C 0.6095 -0.4384 -0.0202 C.2 1 LIG1 0.2264 10 C 0.8469 1.9417 0.7363 C.3 1 LIG1 0.0209 11 C 3.1185 2.9152 1.3611 C.3 1 LIG1 -0.0542 12 C 2.2133 -2.7999 -1.6709 C.3 1 LIG1 -0.0639 13 C 1.5953 -2.6964 1.6942 C.3 1 LIG1 -0.0639 14 H 2.2422 1.1261 2.1383 H 1 LIG1 0.0390 15 H 2.2481 -0.7183 -2.1856 H 1 LIG1 0.0277 16 H 3.6986 -1.3130 -1.4469 H 1 LIG1 0.0277 17 H 3.5109 -2.1337 0.9241 H 1 LIG1 0.0277 18 H 2.8574 -1.0262 2.0662 H 1 LIG1 0.0277 19 H 0.8457 2.6200 -0.1183 H 1 LIG1 0.0469 20 H 0.3132 2.4501 1.5398 H 1 LIG1 0.0469 21 H -0.9078 0.8315 0.3567 H 1 LIG1 0.1487 22 H 2.6657 3.5676 2.1079 H 1 LIG1 0.0237 23 H 4.1292 2.6848 1.7002 H 1 LIG1 0.0237 24 H 3.1975 3.4814 0.4321 H 1 LIG1 0.0237 25 H 2.5905 -3.0917 -2.6511 H 1 LIG1 0.0230 26 H 2.6450 -3.4936 -0.9504 H 1 LIG1 0.0230 27 H 1.1365 -2.9550 -1.6919 H 1 LIG1 0.0230 28 H 2.0644 -3.3223 2.4534 H 1 LIG1 0.0230 29 H 0.7144 -2.2466 2.1529 H 1 LIG1 0.0230 30 H 1.2576 -3.3546 0.8952 H 1 LIG1 0.0230 @BOND 1 1 6 2 2 2 9 2 3 3 9 am 4 3 10 1 5 3 21 1 6 4 6 1 7 4 7 1 8 4 8 1 9 4 9 1 10 5 6 1 11 5 10 1 12 5 11 1 13 5 14 1 14 7 12 1 15 7 15 1 16 7 16 1 17 8 13 1 18 8 17 1 19 8 18 1 20 10 19 1 21 10 20 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 @MOLECULE HYDROXYCHLOROQUINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.2878 2.0615 -2.2871 C.ar 1 LIG1 0.0213 2 C 1.6480 0.8944 -2.7907 C.ar 1 LIG1 0.0380 3 C 3.3226 1.9180 -1.3155 C.ar 1 LIG1 0.0741 4 N 0.6239 1.0212 -3.7515 N.pl3 1 LIG1 -0.3407 5 C 3.9558 3.0761 -0.8171 C.ar 1 LIG1 -0.0173 6 C 1.9211 3.3584 -2.7274 C.ar 1 LIG1 -0.0494 7 N 3.7147 0.7097 -0.8585 N.ar 1 LIG1 -0.2548 8 C 3.5850 4.3578 -1.2600 C.ar 1 LIG1 0.0430 9 C 2.0817 -0.3549 -2.2927 C.ar 1 LIG1 -0.0221 10 C 2.5663 4.4987 -2.2164 C.ar 1 LIG1 -0.0426 11 C 3.1092 -0.3923 -1.3361 C.ar 1 LIG1 0.0300 12 N -3.9966 -3.3320 -3.4585 N.3 1 LIG1 -0.3004 13 CL 4.3794 5.7538 -0.6303 Cl 1 LIG1 -0.0835 14 C -0.1555 -0.0599 -4.3540 C.3 1 LIG1 0.0179 15 O -5.4980 -6.0590 -1.3832 O.3 1 LIG1 -0.3937 16 C -2.1312 -1.6802 -3.9890 C.3 1 LIG1 -0.0385 17 C -3.0832 -2.3015 -2.9496 C.3 1 LIG1 -0.0010 18 C -4.6525 -4.0138 -2.3332 C.3 1 LIG1 0.0221 19 C -4.9681 -2.7404 -4.3933 C.3 1 LIG1 -0.0039 20 C -1.0621 -0.7889 -3.3357 C.3 1 LIG1 -0.0337 21 C -4.9194 -5.5137 -2.5492 C.3 1 LIG1 0.0569 22 C 0.6937 -0.9752 -5.2581 C.3 1 LIG1 -0.0467 23 C -5.9185 -3.7088 -5.1090 C.3 1 LIG1 -0.0524 24 H 0.3858 1.9556 -4.0497 H 1 LIG1 0.1464 25 H 4.7404 2.9779 -0.0813 H 1 LIG1 0.0653 26 H 1.1429 3.5045 -3.4608 H 1 LIG1 0.0625 27 H 1.6572 -1.2889 -2.6162 H 1 LIG1 0.0651 28 H 2.2783 5.4818 -2.5594 H 1 LIG1 0.0632 29 H 3.4551 -1.3368 -0.9428 H 1 LIG1 0.0830 30 H -0.8317 0.4676 -5.0277 H 1 LIG1 0.0495 31 H -5.6381 -6.9835 -1.5206 H 1 LIG1 0.2095 32 H -2.6889 -1.0815 -4.7083 H 1 LIG1 0.0278 33 H -1.6495 -2.4809 -4.5506 H 1 LIG1 0.0278 34 H -2.4514 -2.7449 -2.1787 H 1 LIG1 0.0427 35 H -3.6513 -1.5133 -2.4529 H 1 LIG1 0.0427 36 H -4.0242 -3.9469 -1.4439 H 1 LIG1 0.0449 37 H -5.5762 -3.4972 -2.0677 H 1 LIG1 0.0449 38 H -5.5559 -1.9762 -3.8826 H 1 LIG1 0.0424 39 H -4.4307 -2.2205 -5.1842 H 1 LIG1 0.0424 40 H -0.4778 -1.3920 -2.6440 H 1 LIG1 0.0283 41 H -1.5689 -0.0410 -2.7242 H 1 LIG1 0.0283 42 H -5.5856 -5.7104 -3.3853 H 1 LIG1 0.0570 43 H -3.9848 -6.0361 -2.7555 H 1 LIG1 0.0570 44 H 1.3613 -1.6295 -4.7020 H 1 LIG1 0.0247 45 H 0.0606 -1.6132 -5.8741 H 1 LIG1 0.0247 46 H 1.3054 -0.3849 -5.9411 H 1 LIG1 0.0247 47 H -6.4451 -3.1966 -5.9143 H 1 LIG1 0.0242 48 H -5.3770 -4.5458 -5.5505 H 1 LIG1 0.0242 49 H -6.6799 -4.0980 -4.4339 H 1 LIG1 0.0242 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 ar 4 2 4 1 5 2 9 ar 6 3 5 ar 7 3 7 ar 8 4 14 1 9 4 24 1 10 5 8 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 ar 15 8 10 ar 16 8 13 1 17 9 11 ar 18 9 27 1 19 10 28 1 20 11 29 1 21 12 17 1 22 12 18 1 23 12 19 1 24 14 20 1 25 14 22 1 26 14 30 1 27 15 21 1 28 15 31 1 29 16 20 1 30 16 17 1 31 16 32 1 32 16 33 1 33 17 34 1 34 17 35 1 35 18 21 1 36 18 36 1 37 18 37 1 38 19 23 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE HYDROXYCHLOROQUINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.5946 1.9118 -1.9636 C.ar 1 LIG1 0.0213 2 C 2.1300 0.6210 -2.3367 C.ar 1 LIG1 0.0380 3 C 3.9257 2.0480 -1.4695 C.ar 1 LIG1 0.0741 4 N 0.8206 0.4523 -2.8256 N.pl3 1 LIG1 -0.3407 5 C 4.3865 3.3292 -1.1000 C.ar 1 LIG1 -0.0173 6 C 1.7684 3.0580 -2.0722 C.ar 1 LIG1 -0.0494 7 N 4.7562 0.9903 -1.3449 N.ar 1 LIG1 -0.2548 8 C 3.5600 4.4614 -1.2110 C.ar 1 LIG1 0.0430 9 C 3.0204 -0.4675 -2.1940 C.ar 1 LIG1 -0.0221 10 C 2.2495 4.3253 -1.6977 C.ar 1 LIG1 -0.0426 11 C 4.3128 -0.2303 -1.6978 C.ar 1 LIG1 0.0300 12 N -4.1238 -3.3846 -3.4759 N.3 1 LIG1 -0.3004 13 CL 4.1544 6.0141 -0.7503 Cl 1 LIG1 -0.0835 14 C 0.3046 -0.8182 -3.3235 C.3 1 LIG1 0.0179 15 O -7.4389 -4.0787 -1.8866 O.3 1 LIG1 -0.3937 16 C -1.8984 -2.1478 -3.5818 C.3 1 LIG1 -0.0385 17 C -3.4304 -2.0912 -3.4306 C.3 1 LIG1 -0.0010 18 C -5.5240 -3.2121 -3.0623 C.3 1 LIG1 0.0221 19 C -4.0097 -3.9825 -4.8165 C.3 1 LIG1 -0.0039 20 C -1.2366 -0.7891 -3.2946 C.3 1 LIG1 -0.0337 21 C -6.1165 -4.3898 -2.2688 C.3 1 LIG1 0.0569 22 C 0.8556 -1.1087 -4.7327 C.3 1 LIG1 -0.0467 23 C -4.5804 -5.3951 -4.9956 C.3 1 LIG1 -0.0524 24 H 0.2297 1.2651 -2.9195 H 1 LIG1 0.1464 25 H 5.3928 3.4443 -0.7245 H 1 LIG1 0.0653 26 H 0.7569 2.9877 -2.4424 H 1 LIG1 0.0625 27 H 2.7438 -1.4768 -2.4556 H 1 LIG1 0.0651 28 H 1.6115 5.1928 -1.7844 H 1 LIG1 0.0632 29 H 5.0115 -1.0456 -1.5811 H 1 LIG1 0.0830 30 H 0.6223 -1.6085 -2.6437 H 1 LIG1 0.0495 31 H -7.7844 -4.8001 -1.3830 H 1 LIG1 0.2095 32 H -1.6344 -2.4656 -4.5887 H 1 LIG1 0.0278 33 H -1.4961 -2.8966 -2.8983 H 1 LIG1 0.0278 34 H -3.6291 -1.6232 -2.4655 H 1 LIG1 0.0427 35 H -3.8494 -1.4181 -4.1803 H 1 LIG1 0.0427 36 H -5.6129 -2.3396 -2.4134 H 1 LIG1 0.0449 37 H -6.1468 -2.9857 -3.9292 H 1 LIG1 0.0449 38 H -4.4592 -3.3198 -5.5575 H 1 LIG1 0.0424 39 H -2.9577 -4.0566 -5.0857 H 1 LIG1 0.0424 40 H -1.5597 -0.4554 -2.3071 H 1 LIG1 0.0283 41 H -1.6073 -0.0448 -4.0008 H 1 LIG1 0.0283 42 H -6.1338 -5.3175 -2.8351 H 1 LIG1 0.0570 43 H -5.5251 -4.5740 -1.3715 H 1 LIG1 0.0570 44 H 0.5541 -2.0938 -5.0869 H 1 LIG1 0.0247 45 H 0.5020 -0.3721 -5.4549 H 1 LIG1 0.0247 46 H 1.9451 -1.0881 -4.7520 H 1 LIG1 0.0247 47 H -4.2653 -5.8123 -5.9521 H 1 LIG1 0.0242 48 H -4.2314 -6.0685 -4.2124 H 1 LIG1 0.0242 49 H -5.6698 -5.3917 -4.9984 H 1 LIG1 0.0242 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 ar 4 2 4 1 5 2 9 ar 6 3 5 ar 7 3 7 ar 8 4 14 1 9 4 24 1 10 5 8 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 ar 15 8 10 ar 16 8 13 1 17 9 11 ar 18 9 27 1 19 10 28 1 20 11 29 1 21 12 17 1 22 12 18 1 23 12 19 1 24 14 20 1 25 14 22 1 26 14 30 1 27 15 21 1 28 15 31 1 29 16 20 1 30 16 17 1 31 16 32 1 32 16 33 1 33 17 34 1 34 17 35 1 35 18 21 1 36 18 36 1 37 18 37 1 38 19 23 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE PROCYCLIDINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3378 1.4099 0.1773 C.3 1 LIG1 0.0949 2 C 0.4709 0.0115 -0.5052 C.3 1 LIG1 -0.0068 3 N 1.0797 -1.6465 1.2804 N.3 1 LIG1 -0.3022 4 C 1.6845 2.1506 0.3064 C.ar 1 LIG1 -0.0158 5 C 1.5370 -0.9485 0.0810 C.3 1 LIG1 0.0018 6 C -0.7233 2.3281 -0.5240 C.3 1 LIG1 -0.0079 7 O -0.1994 1.1376 1.4616 O.3 1 LIG1 -0.3836 8 C 2.1699 -2.3743 1.9146 C.3 1 LIG1 -0.0011 9 C 0.0864 -2.6800 1.0107 C.3 1 LIG1 -0.0011 10 C 2.6850 2.0481 -0.6922 C.ar 1 LIG1 -0.0558 11 C 1.9356 2.9835 1.4240 C.ar 1 LIG1 -0.0558 12 C -0.2857 2.8803 -1.9057 C.3 1 LIG1 -0.0473 13 C -2.1365 1.6967 -0.6499 C.3 1 LIG1 -0.0473 14 C 0.0749 -3.5116 2.2941 C.3 1 LIG1 -0.0390 15 C 1.4576 -3.2965 2.9035 C.3 1 LIG1 -0.0390 16 C 3.1550 3.6763 1.5502 C.ar 1 LIG1 -0.0614 17 C 3.9046 2.7406 -0.5668 C.ar 1 LIG1 -0.0614 18 C -3.1606 2.6903 -1.2202 C.3 1 LIG1 -0.0527 19 C -1.3175 3.8592 -2.4914 C.3 1 LIG1 -0.0527 20 C 4.1422 3.5535 0.5560 C.ar 1 LIG1 -0.0617 21 C -2.7101 3.2223 -2.5869 C.3 1 LIG1 -0.0530 22 H 0.7238 0.1623 -1.5537 H 1 LIG1 0.0309 23 H -0.4914 -0.4959 -0.5365 H 1 LIG1 0.0309 24 H 2.4504 -0.4038 0.3167 H 1 LIG1 0.0427 25 H 1.8149 -1.6874 -0.6720 H 1 LIG1 0.0427 26 H -0.8354 3.2019 0.1212 H 1 LIG1 0.0332 27 H -0.9770 0.6120 1.3561 H 1 LIG1 0.2106 28 H 2.7081 -2.9666 1.1723 H 1 LIG1 0.0426 29 H 2.8801 -1.7046 2.4009 H 1 LIG1 0.0426 30 H -0.8957 -2.2669 0.7810 H 1 LIG1 0.0426 31 H 0.4052 -3.2981 0.1697 H 1 LIG1 0.0426 32 H 2.5284 1.4424 -1.5712 H 1 LIG1 0.0621 33 H 1.1915 3.1033 2.1974 H 1 LIG1 0.0621 34 H 0.6636 3.4085 -1.8319 H 1 LIG1 0.0269 35 H -0.1307 2.0592 -2.6058 H 1 LIG1 0.0269 36 H -2.1057 0.8252 -1.3035 H 1 LIG1 0.0269 37 H -2.4956 1.3460 0.3175 H 1 LIG1 0.0269 38 H -0.6961 -3.1513 2.9763 H 1 LIG1 0.0278 39 H -0.1274 -4.5628 2.0868 H 1 LIG1 0.0278 40 H 2.0005 -4.2316 3.0432 H 1 LIG1 0.0278 41 H 1.3673 -2.8133 3.8772 H 1 LIG1 0.0278 42 H 3.3311 4.3049 2.4107 H 1 LIG1 0.0618 43 H 4.6576 2.6501 -1.3358 H 1 LIG1 0.0618 44 H -4.1340 2.2077 -1.3135 H 1 LIG1 0.0265 45 H -3.2929 3.5215 -0.5263 H 1 LIG1 0.0265 46 H -1.3674 4.7521 -1.8669 H 1 LIG1 0.0265 47 H -0.9940 4.1920 -3.4781 H 1 LIG1 0.0265 48 H 5.0771 4.0856 0.6520 H 1 LIG1 0.0618 49 H -2.6923 2.4069 -3.3112 H 1 LIG1 0.0265 50 H -3.4295 3.9524 -2.9590 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 24 1 14 5 25 1 15 6 12 1 16 6 13 1 17 6 26 1 18 7 27 1 19 8 15 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 17 ar 26 10 32 1 27 11 16 ar 28 11 33 1 29 12 19 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 38 1 37 14 39 1 38 15 40 1 39 15 41 1 40 16 20 ar 41 16 42 1 42 17 20 ar 43 17 43 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 @MOLECULE PROCYCLIDINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1152 1.0872 -0.0633 C.3 1 LIG1 0.0949 2 C 0.9724 0.8197 1.4696 C.3 1 LIG1 -0.0068 3 N 0.1674 -1.5707 1.5479 N.3 1 LIG1 -0.3022 4 C 2.1583 2.1902 -0.3416 C.ar 1 LIG1 -0.0158 5 C -0.1160 -0.1876 1.9226 C.3 1 LIG1 0.0018 6 C -0.2444 1.3748 -0.7866 C.3 1 LIG1 -0.0079 7 O 1.5586 -0.1588 -0.5753 O.3 1 LIG1 -0.3836 8 C -0.9481 -2.4490 1.8710 C.3 1 LIG1 -0.0011 9 C 1.2875 -2.1491 2.2806 C.3 1 LIG1 -0.0011 10 C 3.1631 2.0101 -1.3257 C.ar 1 LIG1 -0.0558 11 C 2.1320 3.4160 0.3678 C.ar 1 LIG1 -0.0558 12 C -1.0645 2.5389 -0.1755 C.3 1 LIG1 -0.0473 13 C -0.0910 1.6192 -2.3097 C.3 1 LIG1 -0.0473 14 C 1.1407 -3.6505 2.0304 C.3 1 LIG1 -0.0390 15 C -0.3464 -3.8488 1.7482 C.3 1 LIG1 -0.0390 16 C 3.0804 4.4242 0.1089 C.ar 1 LIG1 -0.0614 17 C 4.1122 3.0175 -1.5852 C.ar 1 LIG1 -0.0614 18 C -1.4550 1.7674 -3.0036 C.3 1 LIG1 -0.0527 19 C -2.4338 2.6879 -0.8587 C.3 1 LIG1 -0.0527 20 C 4.0730 4.2256 -0.8669 C.ar 1 LIG1 -0.0617 21 C -2.2800 2.8978 -2.3720 C.3 1 LIG1 -0.0530 22 H 0.7296 1.7498 1.9790 H 1 LIG1 0.0309 23 H 1.9406 0.5315 1.8808 H 1 LIG1 0.0309 24 H -1.0838 0.1008 1.5131 H 1 LIG1 0.0427 25 H -0.2265 -0.1317 3.0066 H 1 LIG1 0.0427 26 H -0.8596 0.4799 -0.6809 H 1 LIG1 0.0332 27 H 0.9951 -0.8345 -0.2234 H 1 LIG1 0.2106 28 H -1.2799 -2.2738 2.8961 H 1 LIG1 0.0426 29 H -1.7969 -2.2957 1.2038 H 1 LIG1 0.0426 30 H 2.2496 -1.7655 1.9401 H 1 LIG1 0.0426 31 H 1.1898 -1.9371 3.3467 H 1 LIG1 0.0426 32 H 3.2173 1.0988 -1.9023 H 1 LIG1 0.0621 33 H 1.3787 3.6082 1.1156 H 1 LIG1 0.0621 34 H -1.2232 2.3886 0.8914 H 1 LIG1 0.0269 35 H -0.5216 3.4779 -0.2781 H 1 LIG1 0.0269 36 H 0.4971 2.5195 -2.4909 H 1 LIG1 0.0269 37 H 0.4548 0.7980 -2.7747 H 1 LIG1 0.0269 38 H 1.7308 -3.9529 1.1644 H 1 LIG1 0.0278 39 H 1.4814 -4.2333 2.8866 H 1 LIG1 0.0278 40 H -0.8116 -4.5478 2.4438 H 1 LIG1 0.0278 41 H -0.4882 -4.2375 0.7390 H 1 LIG1 0.0278 42 H 3.0438 5.3528 0.6592 H 1 LIG1 0.0618 43 H 4.8700 2.8625 -2.3390 H 1 LIG1 0.0618 44 H -1.3115 1.9625 -4.0667 H 1 LIG1 0.0265 45 H -2.0053 0.8283 -2.9334 H 1 LIG1 0.0265 46 H -3.0361 1.7982 -0.6706 H 1 LIG1 0.0265 47 H -2.9772 3.5264 -0.4223 H 1 LIG1 0.0265 48 H 4.8001 4.9990 -1.0664 H 1 LIG1 0.0618 49 H -1.7925 3.8552 -2.5606 H 1 LIG1 0.0265 50 H -3.2618 2.9519 -2.8434 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 24 1 14 5 25 1 15 6 12 1 16 6 13 1 17 6 26 1 18 7 27 1 19 8 15 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 17 ar 26 10 32 1 27 11 16 ar 28 11 33 1 29 12 19 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 38 1 37 14 39 1 38 15 40 1 39 15 41 1 40 16 20 ar 41 16 42 1 42 17 20 ar 43 17 43 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 @MOLECULE ETHCHLORVYNOL 18 17 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.2046 -1.8582 3.3186 Cl 1 LIG1 -0.0921 2 O 0.5570 1.6089 0.8636 O.3 1 LIG1 -0.3730 3 C 0.3559 0.3250 0.3021 C.3 1 LIG1 0.1456 4 C -1.1756 0.1190 0.1875 C.3 1 LIG1 -0.0117 5 C -1.9190 1.0999 -0.7394 C.3 1 LIG1 -0.0614 6 C 0.9387 -0.7497 1.2137 C.2 1 LIG1 -0.0297 7 C 1.0289 0.2467 -1.0092 C.1 1 LIG1 -0.0667 8 C 1.5917 -0.5525 2.3724 C.2 1 LIG1 0.0043 9 C 1.5936 0.1888 -2.0907 C.1 1 LIG1 -0.1160 10 H -1.3779 -0.8951 -0.1617 H 1 LIG1 0.0303 11 H -1.6209 0.1772 1.1821 H 1 LIG1 0.0303 12 H -2.9902 0.8976 -0.7285 H 1 LIG1 0.0231 13 H -1.7794 2.1345 -0.4259 H 1 LIG1 0.0231 14 H -1.5849 1.0144 -1.7734 H 1 LIG1 0.0231 15 H 0.8006 -1.7674 0.8768 H 1 LIG1 0.0619 16 H -0.2881 1.9890 1.0488 H 1 LIG1 0.2117 17 H 1.7744 0.4294 2.7835 H 1 LIG1 0.0744 18 H 2.0887 0.1420 -3.0345 H 1 LIG1 0.1229 @BOND 1 1 8 1 2 2 16 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 8 2 14 6 15 1 15 7 9 3 16 8 17 1 17 9 18 1 @MOLECULE ETHCHLORVYNOL 18 17 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.0637 0.2799 3.5497 Cl 1 LIG1 -0.0921 2 O 0.4137 -1.6342 -0.2557 O.3 1 LIG1 -0.3730 3 C 0.3374 -0.2219 -0.1979 C.3 1 LIG1 0.1456 4 C -1.1560 0.1610 -0.3408 C.3 1 LIG1 -0.0117 5 C -2.0681 -0.3514 0.7880 C.3 1 LIG1 -0.0614 6 C 0.9090 0.3034 1.1151 C.2 1 LIG1 -0.0297 7 C 1.1125 0.3489 -1.3152 C.1 1 LIG1 -0.0667 8 C 1.4519 -0.4306 2.1019 C.2 1 LIG1 0.0043 9 C 1.7447 0.8215 -2.2474 C.1 1 LIG1 -0.1160 10 H -1.2514 1.2475 -0.3849 H 1 LIG1 0.0303 11 H -1.5427 -0.2076 -1.2929 H 1 LIG1 0.0303 12 H -3.1008 -0.0502 0.6116 H 1 LIG1 0.0231 13 H -2.0528 -1.4390 0.8574 H 1 LIG1 0.0231 14 H -1.7737 0.0507 1.7576 H 1 LIG1 0.0231 15 H 0.8598 1.3751 1.2463 H 1 LIG1 0.0619 16 H -0.4649 -1.9811 -0.2342 H 1 LIG1 0.2117 17 H 1.5396 -1.5059 2.0524 H 1 LIG1 0.0744 18 H 2.2989 1.2304 -3.0620 H 1 LIG1 0.1229 @BOND 1 1 8 1 2 2 16 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 8 2 14 6 15 1 15 7 9 3 16 8 17 1 17 9 18 1 @MOLECULE DEXTROAMPHETAMINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.1544 0.5931 1.1068 N.3 1 LIG1 -0.3272 2 C 0.1439 0.0460 0.2211 C.3 1 LIG1 0.0060 3 C -0.4639 1.1933 -0.6092 C.3 1 LIG1 -0.0127 4 C -1.4927 0.7194 -1.6211 C.ar 1 LIG1 -0.0459 5 C -0.8889 -0.7122 1.0697 C.3 1 LIG1 -0.0496 6 C -2.8703 0.9060 -1.3779 C.ar 1 LIG1 -0.0585 7 C -1.0737 0.0889 -2.8117 C.ar 1 LIG1 -0.0585 8 C -3.8213 0.4628 -2.3178 C.ar 1 LIG1 -0.0615 9 C -2.0251 -0.3538 -3.7513 C.ar 1 LIG1 -0.0615 10 C -3.3990 -0.1671 -3.5045 C.ar 1 LIG1 -0.0617 11 H 0.6377 -0.6591 -0.4486 H 1 LIG1 0.0459 12 H -0.9221 1.9319 0.0506 H 1 LIG1 0.0328 13 H 0.3238 1.7196 -1.1503 H 1 LIG1 0.0328 14 H -1.4136 -0.0417 1.7514 H 1 LIG1 0.0245 15 H -1.6364 -1.1982 0.4424 H 1 LIG1 0.0245 16 H -0.4145 -1.4915 1.6671 H 1 LIG1 0.0245 17 H -3.2022 1.3859 -0.4688 H 1 LIG1 0.0620 18 H -0.0213 -0.0578 -3.0062 H 1 LIG1 0.0620 19 H 1.5962 -0.1537 1.6240 H 1 LIG1 0.1185 20 H 1.8814 1.0379 0.5646 H 1 LIG1 0.1185 21 H -4.8748 0.6058 -2.1280 H 1 LIG1 0.0618 22 H -1.7007 -0.8367 -4.6613 H 1 LIG1 0.0618 23 H -4.1284 -0.5068 -4.2250 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 1 20 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 8 ar 16 6 17 1 17 7 9 ar 18 7 18 1 19 8 10 ar 20 8 21 1 21 9 10 ar 22 9 22 1 23 10 23 1 @MOLECULE DEXTROAMPHETAMINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3757 -0.0773 1.7659 N.3 1 LIG1 -0.3272 2 C -0.0349 -0.0126 0.3759 C.3 1 LIG1 0.0060 3 C -1.5645 0.1661 0.3167 C.3 1 LIG1 -0.0127 4 C -2.1106 0.1806 -1.1005 C.ar 1 LIG1 -0.0459 5 C 0.7430 1.1218 -0.3096 C.3 1 LIG1 -0.0496 6 C -2.2304 -1.0251 -1.8234 C.ar 1 LIG1 -0.0585 7 C -2.5008 1.3963 -1.7017 C.ar 1 LIG1 -0.0585 8 C -2.7344 -1.0151 -3.1386 C.ar 1 LIG1 -0.0615 9 C -3.0045 1.4057 -3.0172 C.ar 1 LIG1 -0.0615 10 C -3.1214 0.2002 -3.7358 C.ar 1 LIG1 -0.0617 11 H 0.2341 -0.9598 -0.0929 H 1 LIG1 0.0459 12 H -2.0554 -0.6433 0.8591 H 1 LIG1 0.0328 13 H -1.8544 1.0881 0.8233 H 1 LIG1 0.0328 14 H 0.4981 2.0918 0.1247 H 1 LIG1 0.0245 15 H 1.8196 0.9760 -0.2157 H 1 LIG1 0.0245 16 H 0.5166 1.1692 -1.3750 H 1 LIG1 0.0245 17 H -1.9344 -1.9603 -1.3710 H 1 LIG1 0.0620 18 H -2.4117 2.3254 -1.1579 H 1 LIG1 0.0620 19 H 1.3707 -0.2424 1.8210 H 1 LIG1 0.1185 20 H -0.0724 -0.8605 2.2199 H 1 LIG1 0.1185 21 H -2.8239 -1.9399 -3.6894 H 1 LIG1 0.0618 22 H -3.3008 2.3380 -3.4749 H 1 LIG1 0.0618 23 H -3.5076 0.2077 -4.7444 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 1 20 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 8 ar 16 6 17 1 17 7 9 ar 18 7 18 1 19 8 10 ar 20 8 21 1 21 9 10 ar 22 9 22 1 23 10 23 1 @MOLECULE HYDROXYAMPHETAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0705 1.6514 0.1079 C.3 1 LIG1 -0.0127 2 C -0.0680 0.2320 -0.4762 C.3 1 LIG1 0.0060 3 C 1.4882 2.1917 0.0372 C.ar 1 LIG1 -0.0457 4 C 0.7689 -0.8219 0.2659 C.3 1 LIG1 -0.0496 5 N -1.4625 -0.1641 -0.4188 N.3 1 LIG1 -0.3272 6 C 2.0074 2.6530 -1.1907 C.ar 1 LIG1 -0.0551 7 C 2.2931 2.2355 1.1954 C.ar 1 LIG1 -0.0551 8 C 3.3226 3.1524 -1.2606 C.ar 1 LIG1 -0.0199 9 C 3.6084 2.7347 1.1255 C.ar 1 LIG1 -0.0199 10 C 4.1239 3.1935 -0.1030 C.ar 1 LIG1 0.1169 11 O 5.3977 3.6773 -0.1740 O.3 1 LIG1 -0.5068 12 H -0.5807 2.3413 -0.4310 H 1 LIG1 0.0328 13 H -0.2682 1.6649 1.1452 H 1 LIG1 0.0328 14 H 0.2292 0.2452 -1.5254 H 1 LIG1 0.0459 15 H 0.6164 -1.8162 -0.1553 H 1 LIG1 0.0245 16 H 1.8345 -0.6028 0.1951 H 1 LIG1 0.0245 17 H 0.5087 -0.8641 1.3242 H 1 LIG1 0.0245 18 H -1.5771 -1.0741 -0.8419 H 1 LIG1 0.1185 19 H -2.0242 0.4783 -0.9593 H 1 LIG1 0.1185 20 H 1.3986 2.6236 -2.0825 H 1 LIG1 0.0621 21 H 1.9059 1.8831 2.1403 H 1 LIG1 0.0621 22 H 3.7151 3.5035 -2.2037 H 1 LIG1 0.0654 23 H 4.2175 2.7629 2.0171 H 1 LIG1 0.0654 24 H 5.8484 3.6615 0.6562 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 13 1 5 2 4 1 6 2 5 1 7 2 14 1 8 3 6 ar 9 3 7 ar 10 4 15 1 11 4 16 1 12 4 17 1 13 5 18 1 14 5 19 1 15 6 8 ar 16 6 20 1 17 7 9 ar 18 7 21 1 19 8 10 ar 20 8 22 1 21 9 10 ar 22 9 23 1 23 10 11 1 24 11 24 1 @MOLECULE HYDROXYAMPHETAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1384 1.6021 -0.5373 C.3 1 LIG1 -0.0127 2 C -0.1903 0.3043 0.2259 C.3 1 LIG1 0.0060 3 C 1.4855 2.1934 -0.1595 C.ar 1 LIG1 -0.0457 4 C 0.8044 -0.8357 -0.0438 C.3 1 LIG1 -0.0496 5 N -1.5163 -0.1418 -0.1581 N.3 1 LIG1 -0.3272 6 C 2.5915 2.0580 -1.0254 C.ar 1 LIG1 -0.0551 7 C 1.6366 2.8822 1.0623 C.ar 1 LIG1 -0.0551 8 C 3.8397 2.6054 -0.6700 C.ar 1 LIG1 -0.0199 9 C 2.8847 3.4299 1.4176 C.ar 1 LIG1 -0.0199 10 C 3.9873 3.2915 0.5512 C.ar 1 LIG1 0.1169 11 O 5.1979 3.8204 0.8925 O.3 1 LIG1 -0.5068 12 H 0.1142 1.4210 -1.6132 H 1 LIG1 0.0328 13 H -0.6272 2.3541 -0.3408 H 1 LIG1 0.0328 14 H -0.2084 0.5122 1.2964 H 1 LIG1 0.0459 15 H 0.5176 -1.7446 0.4862 H 1 LIG1 0.0245 16 H 0.8599 -1.0726 -1.1070 H 1 LIG1 0.0245 17 H 1.8083 -0.5722 0.2897 H 1 LIG1 0.0245 18 H -1.7658 -0.9664 0.3694 H 1 LIG1 0.1185 19 H -2.1977 0.5666 0.0746 H 1 LIG1 0.1185 20 H 2.4876 1.5311 -1.9626 H 1 LIG1 0.0621 21 H 0.7952 2.9907 1.7310 H 1 LIG1 0.0621 22 H 4.6833 2.4975 -1.3360 H 1 LIG1 0.0654 23 H 2.9908 3.9548 2.3556 H 1 LIG1 0.0654 24 H 5.1896 4.2593 1.7291 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 13 1 5 2 4 1 6 2 5 1 7 2 14 1 8 3 6 ar 9 3 7 ar 10 4 15 1 11 4 16 1 12 4 17 1 13 5 18 1 14 5 19 1 15 6 8 ar 16 6 20 1 17 7 9 ar 18 7 21 1 19 8 10 ar 20 8 22 1 21 9 10 ar 22 9 23 1 23 10 11 1 24 11 24 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1399 1.5209 1.5972 C.2 1 LIG1 0.3490 2 N 4.7132 3.4939 -0.9518 N.4 1 LIG1 0.2438 3 C 0.3790 0.1871 1.3923 C.3 1 LIG1 0.2134 4 O 2.1574 1.6782 0.7203 O.3 1 LIG1 -0.4532 5 C 2.9399 2.8658 0.7220 C.3 1 LIG1 0.1457 6 C 4.3524 2.5557 0.1565 C.3 1 LIG1 0.0079 7 O 0.8195 2.3436 2.4578 O.2 1 LIG1 -0.2468 8 C 2.2773 3.9734 -0.1283 C.3 1 LIG1 0.0108 9 C -0.6296 -0.0301 2.5395 C.ar 1 LIG1 -0.0008 10 C -0.3568 0.1502 0.0340 C.ar 1 LIG1 -0.0008 11 C 3.7445 3.3008 -2.0755 C.3 1 LIG1 -0.0298 12 C 4.6040 4.9017 -0.4556 C.3 1 LIG1 -0.0298 13 C 2.2864 3.5439 -1.6089 C.3 1 LIG1 -0.0059 14 C 3.1570 5.2301 -0.0031 C.3 1 LIG1 -0.0059 15 O 1.3795 -0.8218 1.3980 O.3 1 LIG1 -0.3698 16 C 6.0956 3.2234 -1.4186 C.3 1 LIG1 -0.0411 17 C -0.6487 -1.1012 -0.5612 C.ar 1 LIG1 -0.0550 18 C -0.3253 -0.8820 3.6307 C.ar 1 LIG1 -0.0550 19 C -0.7862 1.3261 -0.6363 C.ar 1 LIG1 -0.0550 20 C -1.8806 0.6357 2.5368 C.ar 1 LIG1 -0.0550 21 C -1.4595 1.2491 -1.8705 C.ar 1 LIG1 -0.0614 22 C -2.8030 0.4465 3.5836 C.ar 1 LIG1 -0.0614 23 C -1.2479 -1.0714 4.6777 C.ar 1 LIG1 -0.0614 24 C -1.3231 -1.1785 -1.7948 C.ar 1 LIG1 -0.0614 25 C -2.4884 -0.4091 4.6545 C.ar 1 LIG1 -0.0617 26 C -1.7258 -0.0028 -2.4528 C.ar 1 LIG1 -0.0617 27 H 3.0553 3.2224 1.7471 H 1 LIG1 0.0791 28 H 4.4027 1.5282 -0.2091 H 1 LIG1 0.0852 29 H 5.0859 2.6259 0.9612 H 1 LIG1 0.0852 30 H 1.2623 4.1819 0.2121 H 1 LIG1 0.0342 31 H 3.9880 3.9808 -2.8938 H 1 LIG1 0.0815 32 H 3.8369 2.2912 -2.4796 H 1 LIG1 0.0815 33 H 4.9105 5.5985 -1.2377 H 1 LIG1 0.0815 34 H 5.2942 5.0531 0.3762 H 1 LIG1 0.0815 35 H 1.6925 2.6397 -1.7468 H 1 LIG1 0.0321 36 H 1.8180 4.3107 -2.2272 H 1 LIG1 0.0321 37 H 2.7465 6.0377 -0.6107 H 1 LIG1 0.0321 38 H 3.1579 5.5916 1.0261 H 1 LIG1 0.0321 39 H 1.9683 -0.6542 0.6782 H 1 LIG1 0.2117 40 H 6.3735 3.8920 -2.2346 H 1 LIG1 0.0778 41 H 6.1957 2.1987 -1.7795 H 1 LIG1 0.0778 42 H 6.8175 3.3641 -0.6128 H 1 LIG1 0.0778 43 H -0.3595 -2.0188 -0.0698 H 1 LIG1 0.0621 44 H 0.6205 -1.4002 3.6839 H 1 LIG1 0.0621 45 H -0.6155 2.3055 -0.2152 H 1 LIG1 0.0621 46 H -2.1445 1.3061 1.7332 H 1 LIG1 0.0621 47 H -1.7769 2.1534 -2.3687 H 1 LIG1 0.0618 48 H -3.7524 0.9612 3.5654 H 1 LIG1 0.0618 49 H -1.0015 -1.7252 5.5013 H 1 LIG1 0.0618 50 H -1.5344 -2.1422 -2.2344 H 1 LIG1 0.0618 51 H -3.1953 -0.5540 5.4581 H 1 LIG1 0.0618 52 H -2.2445 -0.0616 -3.3984 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 7.6214 9.0094 5.8589 C.2 1 LIG1 0.3490 2 N 5.1989 10.2757 9.7893 N.4 1 LIG1 0.2438 3 C 8.9048 8.1462 5.7357 C.3 1 LIG1 0.2134 4 O 7.2904 9.2743 7.1410 O.3 1 LIG1 -0.4532 5 C 6.1097 9.9983 7.4579 C.3 1 LIG1 0.1457 6 C 6.2881 10.6741 8.8445 C.3 1 LIG1 0.0079 7 O 6.9812 9.3918 4.8765 O.2 1 LIG1 -0.2468 8 C 4.8782 9.0644 7.4938 C.3 1 LIG1 0.0108 9 C 10.1711 8.8535 6.2703 C.ar 1 LIG1 -0.0008 10 C 8.6267 6.8330 6.4979 C.ar 1 LIG1 -0.0008 11 C 3.8769 10.6439 9.1921 C.3 1 LIG1 -0.0298 12 C 5.2492 8.7924 9.9800 C.3 1 LIG1 -0.0298 13 C 3.6543 9.9343 7.8310 C.3 1 LIG1 -0.0059 14 C 5.0528 8.0447 8.6366 C.3 1 LIG1 -0.0059 15 O 9.1197 7.8891 4.3570 O.3 1 LIG1 -0.3698 16 C 5.3789 10.9628 11.0921 C.3 1 LIG1 -0.0411 17 C 8.1019 5.7013 5.8264 C.ar 1 LIG1 -0.0550 18 C 11.3645 8.1014 6.3984 C.ar 1 LIG1 -0.0550 19 C 8.8480 6.7428 7.8954 C.ar 1 LIG1 -0.0550 20 C 10.2157 10.2357 6.5928 C.ar 1 LIG1 -0.0550 21 C 8.5689 5.5544 8.5964 C.ar 1 LIG1 -0.0614 22 C 11.4047 10.8302 7.0578 C.ar 1 LIG1 -0.0614 23 C 12.5532 8.6952 6.8635 C.ar 1 LIG1 -0.0614 24 C 7.8231 4.5122 6.5275 C.ar 1 LIG1 -0.0614 25 C 12.5734 10.0607 7.1976 C.ar 1 LIG1 -0.0617 26 C 8.0580 4.4368 7.9123 C.ar 1 LIG1 -0.0617 27 H 5.9518 10.7797 6.7125 H 1 LIG1 0.0791 28 H 7.2576 10.4165 9.2756 H 1 LIG1 0.0852 29 H 6.2932 11.7580 8.7190 H 1 LIG1 0.0852 30 H 4.7362 8.5582 6.5381 H 1 LIG1 0.0342 31 H 3.0723 10.3789 9.8802 H 1 LIG1 0.0815 32 H 3.8196 11.7255 9.0573 H 1 LIG1 0.0815 33 H 6.2055 8.5072 10.4221 H 1 LIG1 0.0815 34 H 4.4798 8.4823 10.6891 H 1 LIG1 0.0815 35 H 3.4881 10.6721 7.0448 H 1 LIG1 0.0321 36 H 2.7537 9.3201 7.8695 H 1 LIG1 0.0321 37 H 5.9035 7.3910 8.4403 H 1 LIG1 0.0321 38 H 4.1797 7.3937 8.6944 H 1 LIG1 0.0321 39 H 9.8950 7.3563 4.2722 H 1 LIG1 0.2117 40 H 6.3385 10.7060 11.5431 H 1 LIG1 0.0778 41 H 5.3469 12.0468 10.9731 H 1 LIG1 0.0778 42 H 4.5947 10.6824 11.7968 H 1 LIG1 0.0778 43 H 7.8973 5.7334 4.7664 H 1 LIG1 0.0621 44 H 11.3727 7.0520 6.1420 H 1 LIG1 0.0621 45 H 9.2282 7.5921 8.4441 H 1 LIG1 0.0621 46 H 9.3501 10.8716 6.4873 H 1 LIG1 0.0621 47 H 8.7445 5.5017 9.6608 H 1 LIG1 0.0618 48 H 11.4208 11.8820 7.3031 H 1 LIG1 0.0618 49 H 13.4507 8.1022 6.9612 H 1 LIG1 0.0618 50 H 7.4242 3.6574 6.0013 H 1 LIG1 0.0618 51 H 13.4849 10.5185 7.5529 H 1 LIG1 0.0618 52 H 7.8427 3.5248 8.4493 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8719 1.6248 1.1375 C.2 1 LIG1 0.3490 2 N 4.7265 3.7657 -0.0872 N.4 1 LIG1 0.2438 3 C 0.2184 0.2389 0.9082 C.3 1 LIG1 0.2134 4 O 1.6023 2.0372 0.0772 O.3 1 LIG1 -0.4532 5 C 2.2588 3.2981 0.0982 C.3 1 LIG1 0.1457 6 C 3.6510 3.1962 0.7827 C.3 1 LIG1 0.0079 7 O 0.7254 2.2646 2.1813 O.2 1 LIG1 -0.2468 8 C 2.4320 3.8173 -1.3434 C.3 1 LIG1 0.0108 9 C -0.4226 -0.2662 2.2172 C.ar 1 LIG1 -0.0008 10 C -0.8451 0.2775 -0.2118 C.ar 1 LIG1 -0.0008 11 C 4.3681 5.1729 -0.4503 C.3 1 LIG1 -0.0298 12 C 4.8085 2.9498 -1.3385 C.3 1 LIG1 -0.0298 13 C 3.0383 5.2292 -1.2477 C.3 1 LIG1 -0.0059 14 C 3.4487 2.9246 -2.0829 C.3 1 LIG1 -0.0059 15 O 1.2788 -0.6139 0.4993 O.3 1 LIG1 -0.3698 16 C 6.0272 3.7379 0.6263 C.3 1 LIG1 -0.0411 17 C -1.1790 -0.9218 -0.8868 C.ar 1 LIG1 -0.0550 18 C 0.2433 -1.2047 3.0448 C.ar 1 LIG1 -0.0550 19 C -1.5339 1.4647 -0.5757 C.ar 1 LIG1 -0.0550 20 C -1.6893 0.2147 2.6321 C.ar 1 LIG1 -0.0550 21 C -2.5049 1.4517 -1.5955 C.ar 1 LIG1 -0.0614 22 C -2.2780 -0.2370 3.8287 C.ar 1 LIG1 -0.0614 23 C -0.3455 -1.6566 4.2417 C.ar 1 LIG1 -0.0614 24 C -2.1500 -0.9348 -1.9062 C.ar 1 LIG1 -0.0614 25 C -1.6073 -1.1749 4.6340 C.ar 1 LIG1 -0.0617 26 C -2.8118 0.2532 -2.2641 C.ar 1 LIG1 -0.0617 27 H 1.6410 4.0183 0.6377 H 1 LIG1 0.0791 28 H 3.8889 2.1564 1.0157 H 1 LIG1 0.0852 29 H 3.6208 3.7211 1.7388 H 1 LIG1 0.0852 30 H 1.4761 3.8419 -1.8682 H 1 LIG1 0.0342 31 H 4.2810 5.7749 0.4560 H 1 LIG1 0.0815 32 H 5.1685 5.6228 -1.0402 H 1 LIG1 0.0815 33 H 5.5805 3.3569 -1.9939 H 1 LIG1 0.0815 34 H 5.1160 1.9299 -1.1012 H 1 LIG1 0.0815 35 H 3.2150 5.6297 -2.2468 H 1 LIG1 0.0321 36 H 2.3387 5.9121 -0.7639 H 1 LIG1 0.0321 37 H 3.0763 1.9018 -2.1523 H 1 LIG1 0.0321 38 H 3.5778 3.2699 -3.1095 H 1 LIG1 0.0321 39 H 1.6285 -0.2771 -0.3114 H 1 LIG1 0.2117 40 H 6.8272 4.1387 0.0023 H 1 LIG1 0.0778 41 H 5.9876 4.3333 1.5396 H 1 LIG1 0.0778 42 H 6.3013 2.7194 0.9051 H 1 LIG1 0.0778 43 H -0.6925 -1.8490 -0.6211 H 1 LIG1 0.0621 44 H 1.2160 -1.5894 2.7771 H 1 LIG1 0.0621 45 H -1.3395 2.4020 -0.0765 H 1 LIG1 0.0621 46 H -2.2215 0.9422 2.0384 H 1 LIG1 0.0621 47 H -3.0190 2.3635 -1.8619 H 1 LIG1 0.0618 48 H -3.2446 0.1391 4.1298 H 1 LIG1 0.0618 49 H 0.1740 -2.3733 4.8607 H 1 LIG1 0.0618 50 H -2.3895 -1.8590 -2.4113 H 1 LIG1 0.0618 51 H -2.0581 -1.5212 5.5524 H 1 LIG1 0.0618 52 H -3.5581 0.2437 -3.0449 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4015 1.6460 -0.5412 C.2 1 LIG1 0.3490 2 N 4.6299 3.8045 0.2345 N.4 1 LIG1 0.2438 3 C -0.0370 0.1826 -0.2793 C.3 1 LIG1 0.2134 4 O 1.7112 1.8512 -0.2772 O.3 1 LIG1 -0.4532 5 C 2.2880 3.1435 -0.4129 C.3 1 LIG1 0.1457 6 C 3.8034 3.0029 -0.7208 C.3 1 LIG1 0.0079 7 O -0.3786 2.5124 -0.9417 O.2 1 LIG1 -0.2468 8 C 2.0998 3.9757 0.8757 C.3 1 LIG1 0.0108 9 C 0.1240 -0.1975 1.2100 C.ar 1 LIG1 -0.0008 10 C -1.5058 -0.0348 -0.7016 C.ar 1 LIG1 -0.0008 11 C 4.4139 3.2727 1.6160 C.3 1 LIG1 -0.0298 12 C 4.1816 5.2318 0.1899 C.3 1 LIG1 -0.0298 13 C 2.9170 3.3324 2.0138 C.3 1 LIG1 -0.0059 14 C 2.6940 5.3699 0.6075 C.3 1 LIG1 -0.0059 15 O 0.8442 -0.6116 -1.0616 O.3 1 LIG1 -0.3698 16 C 6.0653 3.7090 -0.1295 C.3 1 LIG1 -0.0411 17 C -2.5600 0.5344 0.0554 C.ar 1 LIG1 -0.0550 18 C 0.3603 -1.5487 1.5627 C.ar 1 LIG1 -0.0550 19 C -1.8418 -0.8015 -1.8462 C.ar 1 LIG1 -0.0550 20 C 0.0106 0.7561 2.2557 C.ar 1 LIG1 -0.0550 21 C -3.1869 -0.9926 -2.2175 C.ar 1 LIG1 -0.0614 22 C 0.1552 0.3729 3.6028 C.ar 1 LIG1 -0.0614 23 C 0.5037 -1.9327 2.9098 C.ar 1 LIG1 -0.0614 24 C -3.9046 0.3438 -0.3159 C.ar 1 LIG1 -0.0614 25 C 0.4050 -0.9714 3.9314 C.ar 1 LIG1 -0.0617 26 C -4.2196 -0.4210 -1.4530 C.ar 1 LIG1 -0.0617 27 H 1.8186 3.6656 -1.2485 H 1 LIG1 0.0791 28 H 3.9944 3.3267 -1.7451 H 1 LIG1 0.0852 29 H 4.1092 1.9558 -0.6733 H 1 LIG1 0.0852 30 H 1.0463 4.0541 1.1469 H 1 LIG1 0.0342 31 H 4.7696 2.2429 1.6799 H 1 LIG1 0.0815 32 H 5.0081 3.8460 2.3298 H 1 LIG1 0.0815 33 H 4.8050 5.8398 0.8478 H 1 LIG1 0.0815 34 H 4.3208 5.6300 -0.8167 H 1 LIG1 0.0815 35 H 2.7962 3.9041 2.9348 H 1 LIG1 0.0321 36 H 2.5464 2.3297 2.2296 H 1 LIG1 0.0321 37 H 2.1294 5.8785 -0.1750 H 1 LIG1 0.0321 38 H 2.6094 5.9920 1.4995 H 1 LIG1 0.0321 39 H 0.7322 -0.3717 -1.9685 H 1 LIG1 0.2117 40 H 6.4088 2.6738 -0.1071 H 1 LIG1 0.0778 41 H 6.2432 4.0967 -1.1336 H 1 LIG1 0.0778 42 H 6.6858 4.2804 0.5623 H 1 LIG1 0.0778 43 H -2.3456 1.1324 0.9280 H 1 LIG1 0.0621 44 H 0.4306 -2.3080 0.7977 H 1 LIG1 0.0621 45 H -1.0799 -1.2578 -2.4597 H 1 LIG1 0.0621 46 H -0.1945 1.7949 2.0444 H 1 LIG1 0.0621 47 H -3.4263 -1.5801 -3.0916 H 1 LIG1 0.0618 48 H 0.0694 1.1119 4.3858 H 1 LIG1 0.0618 49 H 0.6869 -2.9676 3.1588 H 1 LIG1 0.0618 50 H -4.6948 0.7867 0.2724 H 1 LIG1 0.0618 51 H 0.5139 -1.2657 4.9649 H 1 LIG1 0.0618 52 H -5.2508 -0.5680 -1.7388 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE LIOTHYRONINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 0.4021 0.4697 2.6299 I 1 LIG1 -0.0400 2 I 1.4424 -0.6256 -3.2906 I 1 LIG1 -0.0400 3 I 1.5950 5.9833 1.2467 I 1 LIG1 -0.0399 4 O 0.7462 0.9533 -0.5831 O.3 1 LIG1 -0.4539 5 O 0.0882 -6.0998 -1.3089 O.3 1 LIG1 -0.4795 6 OXT -1.4241 -4.8901 -0.1146 O.2 1 LIG1 -0.2492 7 O 4.5389 4.9036 0.4247 O.3 1 LIG1 -0.5057 8 N 1.0588 -6.7239 1.3801 N.3 1 LIG1 -0.3181 9 C 1.8885 -4.5109 0.6724 C.3 1 LIG1 -0.0020 10 CA 0.6508 -5.3769 0.9879 C.3 1 LIG1 0.1072 11 C 1.5907 -3.0577 0.3407 C.ar 1 LIG1 -0.0432 12 C 1.6497 -2.6039 -0.9925 C.ar 1 LIG1 -0.0418 13 C 1.2400 -2.1576 1.3668 C.ar 1 LIG1 -0.0418 14 C 1.0261 -0.3532 -0.2683 C.ar 1 LIG1 0.1545 15 C 0.9528 -0.8116 1.0677 C.ar 1 LIG1 0.0569 16 C 1.3631 -1.2597 -1.2975 C.ar 1 LIG1 0.0569 17 C -0.3262 -5.4361 -0.1913 C.2 1 LIG1 0.3220 18 C 1.7064 1.9072 -0.3416 C.ar 1 LIG1 0.1297 19 C 1.3003 3.1494 0.1853 C.ar 1 LIG1 -0.0027 20 C 3.0749 1.6890 -0.6219 C.ar 1 LIG1 -0.0158 21 C 2.2452 4.1599 0.4488 C.ar 1 LIG1 0.0582 22 C 4.0221 2.6980 -0.3621 C.ar 1 LIG1 -0.0157 23 C 3.6110 3.9338 0.1751 C.ar 1 LIG1 0.1301 24 H 2.4555 -4.9541 -0.1480 H 1 LIG1 0.0334 25 H 2.5620 -4.5204 1.5307 H 1 LIG1 0.0334 26 HA 0.1236 -4.9323 1.8331 H 1 LIG1 0.0577 27 H 1.9076 -3.2881 -1.7877 H 1 LIG1 0.0632 28 H 1.1826 -2.5013 2.3894 H 1 LIG1 0.0632 29 H1 0.2644 -7.2949 1.6316 H 1 LIG1 0.1190 30 H2 1.5312 -7.2010 0.6252 H 1 LIG1 0.1190 31 H 0.2557 3.3247 0.3964 H 1 LIG1 0.0666 32 H 3.4079 0.7498 -1.0378 H 1 LIG1 0.0655 33 H 5.0650 2.5182 -0.5780 H 1 LIG1 0.0655 34 H -0.5651 -6.0872 -1.9911 H 1 LIG1 0.2951 35 H 5.4198 4.6438 0.2030 H 1 LIG1 0.2922 @BOND 1 1 15 1 2 2 16 1 3 3 21 1 4 4 14 1 5 4 18 1 6 5 17 1 7 5 34 1 8 6 17 2 9 7 23 1 10 7 35 1 11 8 29 1 12 8 30 1 13 8 10 1 14 9 10 1 15 9 11 1 16 9 24 1 17 9 25 1 18 10 17 1 19 10 26 1 20 11 12 ar 21 11 13 ar 22 12 16 ar 23 12 27 1 24 13 15 ar 25 13 28 1 26 14 15 ar 27 14 16 ar 28 18 19 ar 29 18 20 ar 30 19 21 ar 31 19 31 1 32 20 22 ar 33 20 32 1 34 21 23 ar 35 22 23 ar 36 22 33 1 @MOLECULE LIOTHYRONINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 1.6225 -0.0695 2.8313 I 1 LIG1 -0.0400 2 I -0.0457 -0.0559 -3.0467 I 1 LIG1 -0.0400 3 I 2.1350 5.6719 2.1230 I 1 LIG1 -0.0399 4 O 0.5278 0.9806 -0.0629 O.3 1 LIG1 -0.4539 5 O 0.6259 -5.7897 1.9474 O.3 1 LIG1 -0.4795 6 OXT -1.1363 -5.0539 0.7113 O.2 1 LIG1 -0.2492 7 O 4.4113 4.9711 -0.0759 O.3 1 LIG1 -0.5057 8 N 1.3750 -6.8778 -0.7034 N.3 1 LIG1 -0.3181 9 C 2.0578 -4.5174 -0.4750 C.3 1 LIG1 -0.0020 10 CA 0.8820 -5.5170 -0.4995 C.3 1 LIG1 0.1072 11 C 1.6588 -3.0552 -0.3594 C.ar 1 LIG1 -0.0432 12 C 1.1298 -2.3778 -1.4759 C.ar 1 LIG1 -0.0418 13 C 1.8025 -2.3716 0.8652 C.ar 1 LIG1 -0.0418 14 C 0.9067 -0.3360 -0.1492 C.ar 1 LIG1 0.1545 15 C 1.4232 -1.0198 0.9759 C.ar 1 LIG1 0.0569 16 C 0.7504 -1.0260 -1.3715 C.ar 1 LIG1 0.0569 17 C 0.0299 -5.4362 0.7723 C.2 1 LIG1 0.3220 18 C 1.5046 1.9478 -0.0868 C.ar 1 LIG1 0.1297 19 C 1.3811 3.0477 0.7853 C.ar 1 LIG1 -0.0027 20 C 2.6098 1.8834 -0.9662 C.ar 1 LIG1 -0.0158 21 C 2.3543 4.0657 0.7979 C.ar 1 LIG1 0.0582 22 C 3.5834 2.9006 -0.9581 C.ar 1 LIG1 -0.0157 23 C 3.4598 3.9920 -0.0760 C.ar 1 LIG1 0.1301 24 H 2.6429 -4.6261 -1.3893 H 1 LIG1 0.0334 25 H 2.7410 -4.7655 0.3392 H 1 LIG1 0.0334 26 HA 0.2385 -5.2693 -1.3447 H 1 LIG1 0.0577 27 H 1.0087 -2.8963 -2.4159 H 1 LIG1 0.0632 28 H 2.1954 -2.8869 1.7296 H 1 LIG1 0.0632 29 H1 0.6149 -7.5329 -0.8192 H 1 LIG1 0.1190 30 H2 1.9409 -6.9489 -1.5368 H 1 LIG1 0.1190 31 H 0.5363 3.1061 1.4556 H 1 LIG1 0.0666 32 H 2.7188 1.0567 -1.6523 H 1 LIG1 0.0655 33 H 4.4245 2.8386 -1.6330 H 1 LIG1 0.0655 34 H 0.0372 -5.7120 2.6818 H 1 LIG1 0.2951 35 H 5.1035 4.8194 -0.7007 H 1 LIG1 0.2922 @BOND 1 1 15 1 2 2 16 1 3 3 21 1 4 4 14 1 5 4 18 1 6 5 17 1 7 5 34 1 8 6 17 2 9 7 23 1 10 7 35 1 11 8 29 1 12 8 30 1 13 8 10 1 14 9 10 1 15 9 11 1 16 9 24 1 17 9 25 1 18 10 17 1 19 10 26 1 20 11 12 ar 21 11 13 ar 22 12 16 ar 23 12 27 1 24 13 15 ar 25 13 28 1 26 14 15 ar 27 14 16 ar 28 18 19 ar 29 18 20 ar 30 19 21 ar 31 19 31 1 32 20 22 ar 33 20 32 1 34 21 23 ar 35 22 23 ar 36 22 33 1 @MOLECULE HYDROXYZINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -8.1685 7.1146 -3.8249 Cl 1 LIG1 -0.0835 2 O 1.0903 1.2789 0.8905 O.3 1 LIG1 -0.3763 3 O 3.8867 0.4042 1.7807 O.3 1 LIG1 -0.3927 4 N -4.5418 1.4848 -2.5375 N.3 1 LIG1 -0.2891 5 N -1.8886 1.0052 -1.3340 N.3 1 LIG1 -0.2977 6 C -3.8759 0.1753 -2.5718 C.3 1 LIG1 0.0126 7 C -3.4865 2.5069 -2.5040 C.3 1 LIG1 0.0126 8 C -2.9325 -0.0178 -1.3706 C.3 1 LIG1 0.0118 9 C -2.5393 2.3169 -1.3045 C.3 1 LIG1 0.0118 10 C -5.4624 1.6715 -3.6760 C.3 1 LIG1 0.0610 11 C -0.9933 0.7971 -0.1968 C.3 1 LIG1 0.0224 12 C -6.1377 3.0420 -3.6969 C.ar 1 LIG1 -0.0258 13 C -6.5453 0.5976 -3.7689 C.ar 1 LIG1 -0.0259 14 C 0.2629 1.6811 -0.1882 C.3 1 LIG1 0.0605 15 C -6.1970 3.7720 -4.9037 C.ar 1 LIG1 -0.0554 16 C -6.7223 3.5859 -2.5303 C.ar 1 LIG1 -0.0554 17 C -7.2857 0.2061 -2.6299 C.ar 1 LIG1 -0.0568 18 C -6.8270 -0.0029 -5.0151 C.ar 1 LIG1 -0.0568 19 C -6.8245 5.0324 -4.9431 C.ar 1 LIG1 -0.0431 20 C -7.3493 4.8463 -2.5697 C.ar 1 LIG1 -0.0431 21 C -8.2869 -0.7785 -2.7358 C.ar 1 LIG1 -0.0614 22 C -7.8288 -0.9873 -5.1209 C.ar 1 LIG1 -0.0614 23 C -7.4003 5.5705 -3.7762 C.ar 1 LIG1 0.0410 24 C -8.5584 -1.3760 -3.9813 C.ar 1 LIG1 -0.0617 25 C 2.2907 2.0304 0.9727 C.3 1 LIG1 0.0708 26 C 3.1208 1.5281 2.1607 C.3 1 LIG1 0.0676 27 H -4.6112 -0.6288 -2.5578 H 1 LIG1 0.0439 28 H -3.3142 0.0643 -3.5007 H 1 LIG1 0.0439 29 H -2.9117 2.4820 -3.4313 H 1 LIG1 0.0439 30 H -3.9211 3.5038 -2.4375 H 1 LIG1 0.0439 31 H -2.4766 -1.0067 -1.4317 H 1 LIG1 0.0439 32 H -3.5107 0.0017 -0.4452 H 1 LIG1 0.0439 33 H -3.0968 2.4396 -0.3745 H 1 LIG1 0.0439 34 H -1.7917 3.1090 -1.3280 H 1 LIG1 0.0439 35 H -4.8703 1.5995 -4.5900 H 1 LIG1 0.0562 36 H -1.5407 0.9326 0.7372 H 1 LIG1 0.0449 37 H -0.6600 -0.2416 -0.2004 H 1 LIG1 0.0449 38 H 0.8019 1.5740 -1.1309 H 1 LIG1 0.0572 39 H -0.0006 2.7328 -0.0718 H 1 LIG1 0.0572 40 H -5.7618 3.3670 -5.8055 H 1 LIG1 0.0621 41 H -6.6883 3.0386 -1.5999 H 1 LIG1 0.0621 42 H -7.0847 0.6580 -1.6698 H 1 LIG1 0.0621 43 H -6.2755 0.2903 -5.8964 H 1 LIG1 0.0621 44 H -6.8645 5.5850 -5.8703 H 1 LIG1 0.0632 45 H -7.7913 5.2558 -1.6734 H 1 LIG1 0.0632 46 H -8.8470 -1.0747 -1.8611 H 1 LIG1 0.0618 47 H -8.0382 -1.4435 -6.0772 H 1 LIG1 0.0618 48 H -9.3268 -2.1307 -4.0627 H 1 LIG1 0.0618 49 H 2.8614 1.9782 0.0438 H 1 LIG1 0.0583 50 H 2.0329 3.0780 1.1355 H 1 LIG1 0.0583 51 H 3.8144 2.3062 2.4806 H 1 LIG1 0.0580 52 H 2.4867 1.2893 3.0151 H 1 LIG1 0.0580 53 H 4.3858 0.1124 2.5283 H 1 LIG1 0.2095 @BOND 1 1 23 1 2 2 14 1 3 2 25 1 4 3 26 1 5 3 53 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 11 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 12 1 23 10 13 1 24 10 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 ar 29 12 16 ar 30 13 17 ar 31 13 18 ar 32 14 38 1 33 14 39 1 34 15 19 ar 35 15 40 1 36 16 20 ar 37 16 41 1 38 17 21 ar 39 17 42 1 40 18 22 ar 41 18 43 1 42 19 23 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 24 ar 47 21 46 1 48 22 24 ar 49 22 47 1 50 24 48 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 @MOLECULE HYDROXYZINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -7.6938 7.1670 -4.0461 Cl 1 LIG1 -0.0835 2 O 0.6029 1.4176 0.8911 O.3 1 LIG1 -0.3763 3 O 3.0940 0.5780 2.4613 O.3 1 LIG1 -0.3927 4 N -4.1819 1.3345 -3.6734 N.3 1 LIG1 -0.2891 5 N -1.8689 0.9361 -1.8575 N.3 1 LIG1 -0.2977 6 C -3.6144 0.0118 -3.3702 C.3 1 LIG1 0.0126 7 C -3.0925 2.3126 -3.5318 C.3 1 LIG1 0.0126 8 C -2.9432 -0.0499 -1.9820 C.3 1 LIG1 0.0118 9 C -2.4153 2.2654 -2.1453 C.3 1 LIG1 0.0118 10 C -5.3866 1.6639 -2.8799 C.3 1 LIG1 0.0610 11 C -1.2400 0.8600 -0.5397 C.3 1 LIG1 0.0224 12 C -5.9583 3.0466 -3.1880 C.ar 1 LIG1 -0.0258 13 C -6.5052 0.6325 -3.0151 C.ar 1 LIG1 -0.0259 14 C 0.0420 1.6913 -0.3817 C.3 1 LIG1 0.0605 15 C -6.1488 3.4783 -4.5206 C.ar 1 LIG1 -0.0554 16 C -6.3182 3.9044 -2.1263 C.ar 1 LIG1 -0.0554 17 C -6.9042 0.1484 -4.2820 C.ar 1 LIG1 -0.0568 18 C -7.1648 0.1640 -1.8581 C.ar 1 LIG1 -0.0568 19 C -6.6846 4.7533 -4.7859 C.ar 1 LIG1 -0.0431 20 C -6.8543 5.1795 -2.3916 C.ar 1 LIG1 -0.0431 21 C -7.9429 -0.7965 -4.3879 C.ar 1 LIG1 -0.0614 22 C -8.2038 -0.7809 -1.9643 C.ar 1 LIG1 -0.0614 23 C -7.0373 5.6048 -3.7215 C.ar 1 LIG1 0.0410 24 C -8.5928 -1.2619 -3.2290 C.ar 1 LIG1 -0.0617 25 C 1.8076 2.1292 1.1257 C.3 1 LIG1 0.0708 26 C 2.3423 1.7721 2.5183 C.3 1 LIG1 0.0676 27 H -4.3736 -0.7657 -3.4493 H 1 LIG1 0.0439 28 H -2.8701 -0.2358 -4.1283 H 1 LIG1 0.0439 29 H -2.3380 2.1131 -4.2940 H 1 LIG1 0.0439 30 H -3.4462 3.3224 -3.7367 H 1 LIG1 0.0439 31 H -2.5374 -1.0510 -1.8323 H 1 LIG1 0.0439 32 H -3.6850 0.0974 -1.1961 H 1 LIG1 0.0439 33 H -3.1209 2.5614 -1.3682 H 1 LIG1 0.0439 34 H -1.6174 3.0070 -2.1324 H 1 LIG1 0.0439 35 H -5.1087 1.6765 -1.8264 H 1 LIG1 0.0562 36 H -1.9570 1.1462 0.2312 H 1 LIG1 0.0449 37 H -0.9807 -0.1799 -0.3361 H 1 LIG1 0.0449 38 H 0.7547 1.4322 -1.1664 H 1 LIG1 0.0572 39 H -0.1716 2.7575 -0.4632 H 1 LIG1 0.0572 40 H -5.8807 2.8333 -5.3442 H 1 LIG1 0.0621 41 H -6.1850 3.5873 -1.1023 H 1 LIG1 0.0621 42 H -6.4112 0.4980 -5.1770 H 1 LIG1 0.0621 43 H -6.8764 0.5284 -0.8831 H 1 LIG1 0.0621 44 H -6.8248 5.0764 -5.8069 H 1 LIG1 0.0632 45 H -7.1260 5.8302 -1.5735 H 1 LIG1 0.0632 46 H -8.2411 -1.1639 -5.3588 H 1 LIG1 0.0618 47 H -8.7034 -1.1359 -1.0750 H 1 LIG1 0.0618 48 H -9.3898 -1.9864 -3.3102 H 1 LIG1 0.0618 49 H 2.5518 1.9241 0.3540 H 1 LIG1 0.0583 50 H 1.5910 3.1980 1.0903 H 1 LIG1 0.0583 51 H 3.0055 2.5620 2.8719 H 1 LIG1 0.0580 52 H 1.5325 1.6816 3.2430 H 1 LIG1 0.0580 53 H 3.4102 0.3787 3.3293 H 1 LIG1 0.2095 @BOND 1 1 23 1 2 2 14 1 3 2 25 1 4 3 26 1 5 3 53 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 11 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 12 1 23 10 13 1 24 10 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 ar 29 12 16 ar 30 13 17 ar 31 13 18 ar 32 14 38 1 33 14 39 1 34 15 19 ar 35 15 40 1 36 16 20 ar 37 16 41 1 38 17 21 ar 39 17 42 1 40 18 22 ar 41 18 43 1 42 19 23 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 24 ar 47 21 46 1 48 22 24 ar 49 22 47 1 50 24 48 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 @MOLECULE METHSUXIMIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9785 -0.0209 0.4434 O.2 1 LIG1 -0.2742 2 O 2.2229 3.0986 -0.2929 O.2 1 LIG1 -0.2752 3 N 0.4051 1.7754 0.1535 N.am 1 LIG1 -0.2445 4 C 1.4118 -0.3874 0.1181 C.3 1 LIG1 0.0778 5 C 2.4801 0.6992 -0.1386 C.3 1 LIG1 0.0423 6 C 0.1390 0.4681 0.2689 C.2 1 LIG1 0.2323 7 C 1.7731 -1.2094 1.3747 C.ar 1 LIG1 -0.0322 8 C 1.2249 -1.3044 -1.1136 C.3 1 LIG1 -0.0467 9 C 1.6972 2.0023 -0.1037 C.2 1 LIG1 0.2229 10 C 1.0670 -1.1114 2.6027 C.ar 1 LIG1 -0.0576 11 C 2.8851 -2.0835 1.3144 C.ar 1 LIG1 -0.0576 12 C -0.6106 2.8245 0.2401 C.3 1 LIG1 0.0108 13 C 1.4519 -1.8781 3.7197 C.ar 1 LIG1 -0.0615 14 C 3.2705 -2.8496 2.4309 C.ar 1 LIG1 -0.0615 15 C 2.5518 -2.7498 3.6350 C.ar 1 LIG1 -0.0617 16 H 3.2515 0.7236 0.6326 H 1 LIG1 0.0372 17 H 2.9726 0.5836 -1.1048 H 1 LIG1 0.0372 18 H 0.4896 -2.0858 -0.9166 H 1 LIG1 0.0243 19 H 0.8822 -0.7444 -1.9852 H 1 LIG1 0.0243 20 H 2.1540 -1.7950 -1.4024 H 1 LIG1 0.0243 21 H 0.2220 -0.4513 2.7230 H 1 LIG1 0.0621 22 H 3.4616 -2.1692 0.4056 H 1 LIG1 0.0621 23 H -0.1824 3.7799 0.5473 H 1 LIG1 0.0433 24 H -1.0889 2.9646 -0.7298 H 1 LIG1 0.0433 25 H -1.3843 2.5704 0.9661 H 1 LIG1 0.0433 26 H 0.9018 -1.7941 4.6454 H 1 LIG1 0.0618 27 H 4.1208 -3.5122 2.3633 H 1 LIG1 0.0618 28 H 2.8465 -3.3362 4.4929 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 9 2 3 3 6 am 4 3 9 am 5 3 12 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 8 18 1 16 8 19 1 17 8 20 1 18 10 13 ar 19 10 21 1 20 11 14 ar 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 15 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE METHSUXIMIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9143 -0.0395 0.7084 O.2 1 LIG1 -0.2742 2 O 2.2937 2.3314 -1.4476 O.2 1 LIG1 -0.2752 3 N 0.5046 1.1451 -0.6411 N.am 1 LIG1 -0.2445 4 C 1.2918 0.5795 1.5332 C.3 1 LIG1 0.0778 5 C 2.3741 1.3838 0.7765 C.3 1 LIG1 0.0423 6 C 0.1620 0.5194 0.4930 C.2 1 LIG1 0.2323 7 C 1.7684 -0.8508 1.8649 C.ar 1 LIG1 -0.0322 8 C 0.7845 1.3759 2.7595 C.3 1 LIG1 -0.0467 9 C 1.7284 1.6812 -0.5693 C.2 1 LIG1 0.2229 10 C 1.7627 -1.3526 3.1905 C.ar 1 LIG1 -0.0576 11 C 2.2355 -1.7003 0.8305 C.ar 1 LIG1 -0.0576 12 C -0.3741 1.2575 -1.8051 C.3 1 LIG1 0.0108 13 C 2.2049 -2.6606 3.4690 C.ar 1 LIG1 -0.0615 14 C 2.6775 -3.0076 1.1085 C.ar 1 LIG1 -0.0615 15 C 2.6621 -3.4897 2.4292 C.ar 1 LIG1 -0.0617 16 H 2.6226 2.3214 1.2754 H 1 LIG1 0.0372 17 H 3.3027 0.8299 0.6343 H 1 LIG1 0.0372 18 H -0.0430 0.8704 3.2594 H 1 LIG1 0.0243 19 H 1.5791 1.5261 3.4911 H 1 LIG1 0.0243 20 H 0.4259 2.3655 2.4719 H 1 LIG1 0.0243 21 H 1.4223 -0.7525 4.0198 H 1 LIG1 0.0621 22 H 2.2583 -1.3536 -0.1923 H 1 LIG1 0.0621 23 H 0.1883 1.4129 -2.7270 H 1 LIG1 0.0433 24 H -0.9711 0.3544 -1.9408 H 1 LIG1 0.0433 25 H -1.0565 2.0989 -1.6798 H 1 LIG1 0.0433 26 H 2.1931 -3.0281 4.4846 H 1 LIG1 0.0618 27 H 3.0287 -3.6406 0.3069 H 1 LIG1 0.0618 28 H 3.0008 -4.4925 2.6444 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 9 2 3 3 6 am 4 3 9 am 5 3 12 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 8 18 1 16 8 19 1 17 8 20 1 18 10 13 ar 19 10 21 1 20 11 14 ar 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 15 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE ORPHENADRINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2300 1.7166 0.8640 O.3 1 LIG1 -0.3661 2 N 2.0803 4.5262 -0.0656 N.3 1 LIG1 -0.3062 3 C 0.3063 0.4246 0.5869 C.3 1 LIG1 0.1089 4 C 0.2599 -0.4756 1.8228 C.ar 1 LIG1 -0.0116 5 C -0.3113 -0.2472 -0.6381 C.ar 1 LIG1 -0.0145 6 C 0.2574 2.7723 0.0433 C.3 1 LIG1 0.0616 7 C -0.9405 -0.7508 2.5356 C.ar 1 LIG1 -0.0445 8 C 1.5910 3.3148 0.5910 C.3 1 LIG1 0.0218 9 C 1.4674 -1.0676 2.2599 C.ar 1 LIG1 -0.0555 10 C -1.5083 0.2322 -1.2173 C.ar 1 LIG1 -0.0558 11 C 0.3219 -1.3762 -1.2021 C.ar 1 LIG1 -0.0558 12 C -0.9023 -1.5996 3.6637 C.ar 1 LIG1 -0.0585 13 C -2.2834 -0.1705 2.1235 C.3 1 LIG1 -0.0394 14 C 1.4941 -1.9112 3.3852 C.ar 1 LIG1 -0.0614 15 C 0.3075 -2.1770 4.0890 C.ar 1 LIG1 -0.0615 16 C -2.0607 -0.4075 -2.3439 C.ar 1 LIG1 -0.0614 17 C -0.2301 -2.0160 -2.3288 C.ar 1 LIG1 -0.0614 18 C 3.2031 5.0931 0.6686 C.3 1 LIG1 -0.0130 19 C 2.4551 4.2892 -1.4550 C.3 1 LIG1 -0.0130 20 C -1.4218 -1.5315 -2.9005 C.ar 1 LIG1 -0.0617 21 H 1.3612 0.5573 0.3437 H 1 LIG1 0.0697 22 H 0.3414 2.4513 -0.9952 H 1 LIG1 0.0573 23 H -0.4858 3.5697 0.0644 H 1 LIG1 0.0573 24 H 1.4423 3.5273 1.6506 H 1 LIG1 0.0449 25 H 2.3588 2.5418 0.5477 H 1 LIG1 0.0449 26 H 2.3897 -0.8774 1.7307 H 1 LIG1 0.0621 27 H -2.0137 1.0902 -0.7993 H 1 LIG1 0.0621 28 H 1.2358 -1.7561 -0.7693 H 1 LIG1 0.0621 29 H -1.8077 -1.8162 4.2116 H 1 LIG1 0.0620 30 H -3.0554 -0.4067 2.8563 H 1 LIG1 0.0278 31 H -2.2421 0.9145 2.0408 H 1 LIG1 0.0278 32 H -2.6031 -0.5880 1.1700 H 1 LIG1 0.0278 33 H 2.4248 -2.3546 3.7071 H 1 LIG1 0.0618 34 H 0.3239 -2.8250 4.9530 H 1 LIG1 0.0618 35 H -2.9762 -0.0359 -2.7802 H 1 LIG1 0.0618 36 H 0.2607 -2.8792 -2.7538 H 1 LIG1 0.0618 37 H 3.5408 6.0207 0.2052 H 1 LIG1 0.0391 38 H 2.9185 5.3242 1.6956 H 1 LIG1 0.0391 39 H 4.0459 4.4010 0.6971 H 1 LIG1 0.0391 40 H 2.8335 5.2035 -1.9136 H 1 LIG1 0.0391 41 H 3.2323 3.5274 -1.5300 H 1 LIG1 0.0391 42 H 1.6001 3.9651 -2.0474 H 1 LIG1 0.0391 43 H -1.8458 -2.0222 -3.7642 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 8 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 7 ar 10 4 9 ar 11 5 10 ar 12 5 11 ar 13 6 8 1 14 6 22 1 15 6 23 1 16 7 12 ar 17 7 13 1 18 8 24 1 19 8 25 1 20 9 14 ar 21 9 26 1 22 10 16 ar 23 10 27 1 24 11 17 ar 25 11 28 1 26 12 15 ar 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 ar 32 14 33 1 33 15 34 1 34 16 20 ar 35 16 35 1 36 17 20 ar 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 @MOLECULE ORPHENADRINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6961 0.7900 0.7501 O.3 1 LIG1 -0.3661 2 N 1.9825 4.3598 -0.4079 N.3 1 LIG1 -0.3062 3 C 0.3309 0.3754 0.7355 C.3 1 LIG1 0.1089 4 C -0.0010 -0.4511 1.9794 C.ar 1 LIG1 -0.0116 5 C -0.0067 -0.3878 -0.5409 C.ar 1 LIG1 -0.0145 6 C 2.0354 1.8398 -0.1493 C.3 1 LIG1 0.0616 7 C -1.3034 -0.4673 2.5487 C.ar 1 LIG1 -0.0445 8 C 1.7321 3.2175 0.4706 C.3 1 LIG1 0.0218 9 C 1.0137 -1.2425 2.5663 C.ar 1 LIG1 -0.0555 10 C 0.7207 -1.5461 -0.8913 C.ar 1 LIG1 -0.0558 11 C -1.0446 0.0606 -1.3864 C.ar 1 LIG1 -0.0558 12 C -1.5585 -1.2600 3.6891 C.ar 1 LIG1 -0.0585 13 C -2.4449 0.3493 1.9664 C.3 1 LIG1 -0.0394 14 C 0.7498 -2.0295 3.7022 C.ar 1 LIG1 -0.0614 15 C -0.5377 -2.0375 4.2652 C.ar 1 LIG1 -0.0615 16 C 0.4101 -2.2512 -2.0702 C.ar 1 LIG1 -0.0614 17 C -1.3554 -0.6445 -2.5654 C.ar 1 LIG1 -0.0614 18 C 1.4544 5.5851 0.1760 C.3 1 LIG1 -0.0130 19 C 3.3981 4.5209 -0.7204 C.3 1 LIG1 -0.0130 20 C -0.6288 -1.8011 -2.9072 C.ar 1 LIG1 -0.0617 21 H -0.2801 1.2756 0.7713 H 1 LIG1 0.0697 22 H 3.1041 1.7498 -0.3408 H 1 LIG1 0.0573 23 H 1.5383 1.7229 -1.1130 H 1 LIG1 0.0573 24 H 0.6832 3.2366 0.7654 H 1 LIG1 0.0449 25 H 2.3010 3.3304 1.3947 H 1 LIG1 0.0449 26 H 2.0078 -1.2537 2.1443 H 1 LIG1 0.0621 27 H 1.5213 -1.8958 -0.2564 H 1 LIG1 0.0621 28 H -1.6059 0.9488 -1.1357 H 1 LIG1 0.0621 29 H -2.5445 -1.2772 4.1300 H 1 LIG1 0.0620 30 H -3.3651 0.2048 2.5332 H 1 LIG1 0.0278 31 H -2.2106 1.4136 1.9877 H 1 LIG1 0.0278 32 H -2.6445 0.0519 0.9379 H 1 LIG1 0.0278 33 H 1.5354 -2.6278 4.1397 H 1 LIG1 0.0618 34 H -0.7435 -2.6410 5.1370 H 1 LIG1 0.0618 35 H 0.9697 -3.1369 -2.3325 H 1 LIG1 0.0618 36 H -2.1508 -0.2971 -3.2081 H 1 LIG1 0.0618 37 H 1.6006 6.4302 -0.4977 H 1 LIG1 0.0391 38 H 0.3837 5.4963 0.3628 H 1 LIG1 0.0391 39 H 1.9465 5.8155 1.1219 H 1 LIG1 0.0391 40 H 3.5556 5.3923 -1.3570 H 1 LIG1 0.0391 41 H 3.9901 4.6539 0.1861 H 1 LIG1 0.0391 42 H 3.7866 3.6577 -1.2600 H 1 LIG1 0.0391 43 H -0.8669 -2.3415 -3.8115 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 8 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 7 ar 10 4 9 ar 11 5 10 ar 12 5 11 ar 13 6 8 1 14 6 22 1 15 6 23 1 16 7 12 ar 17 7 13 1 18 8 24 1 19 8 25 1 20 9 14 ar 21 9 26 1 22 10 16 ar 23 10 27 1 24 11 17 ar 25 11 28 1 26 12 15 ar 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 ar 32 14 33 1 33 15 34 1 34 16 20 ar 35 16 35 1 36 17 20 ar 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 @MOLECULE METHSUXIMIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8264 -0.6412 0.1393 O.2 1 LIG1 -0.2742 2 O 1.5069 3.2468 0.1391 O.2 1 LIG1 -0.2752 3 N 0.0583 1.4693 0.1110 N.am 1 LIG1 -0.2445 4 C 1.5914 -0.3519 0.1169 C.3 1 LIG1 0.0778 5 C 2.3665 0.9860 0.1099 C.3 1 LIG1 0.0423 6 C 0.1326 0.1316 0.1226 C.2 1 LIG1 0.2323 7 C 1.8600 -1.1761 -1.1603 C.ar 1 LIG1 -0.0322 8 C 1.8553 -1.1230 1.4327 C.3 1 LIG1 -0.0467 9 C 1.2685 2.0399 0.1224 C.2 1 LIG1 0.2229 10 C 2.3387 -2.5091 -1.1036 C.ar 1 LIG1 -0.0576 11 C 1.6351 -0.6002 -2.4361 C.ar 1 LIG1 -0.0576 12 C -1.2008 2.2137 0.1219 C.3 1 LIG1 0.0108 13 C 2.5788 -3.2405 -2.2831 C.ar 1 LIG1 -0.0615 14 C 1.8751 -1.3311 -3.6152 C.ar 1 LIG1 -0.0615 15 C 2.3471 -2.6533 -3.5398 C.ar 1 LIG1 -0.0617 16 H 2.9971 1.1078 0.9915 H 1 LIG1 0.0372 17 H 3.0001 1.1130 -0.7686 H 1 LIG1 0.0372 18 H 1.2503 -2.0282 1.5024 H 1 LIG1 0.0243 19 H 2.9035 -1.4106 1.5204 H 1 LIG1 0.0243 20 H 1.6186 -0.5138 2.3064 H 1 LIG1 0.0243 21 H 2.5320 -2.9998 -0.1626 H 1 LIG1 0.0621 22 H 1.2736 0.4140 -2.5214 H 1 LIG1 0.0621 23 H -1.0857 3.2156 -0.2945 H 1 LIG1 0.0433 24 H -1.9670 1.7067 -0.4667 H 1 LIG1 0.0433 25 H -1.5689 2.3129 1.1436 H 1 LIG1 0.0433 26 H 2.9425 -4.2557 -2.2224 H 1 LIG1 0.0618 27 H 1.6967 -0.8758 -4.5782 H 1 LIG1 0.0618 28 H 2.5317 -3.2156 -4.4433 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 9 2 3 3 6 am 4 3 9 am 5 3 12 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 8 18 1 16 8 19 1 17 8 20 1 18 10 13 ar 19 10 21 1 20 11 14 ar 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 15 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE METHSUXIMIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3536 -0.8667 0.9283 O.2 1 LIG1 -0.2742 2 O 1.6947 3.1446 0.4418 O.2 1 LIG1 -0.2752 3 N 0.6879 1.1664 1.0140 N.am 1 LIG1 -0.2445 4 C 0.5492 0.1064 -1.1190 C.3 1 LIG1 0.0778 5 C 1.2377 1.4831 -1.2546 C.3 1 LIG1 0.0423 6 C 0.2478 0.0653 0.3916 C.2 1 LIG1 0.2323 7 C 1.4922 -1.0157 -1.6059 C.ar 1 LIG1 -0.0322 8 C -0.8002 0.0677 -1.8742 C.3 1 LIG1 -0.0467 9 C 1.2382 2.0369 0.1616 C.2 1 LIG1 0.2229 10 C 2.1199 -1.9431 -0.7328 C.ar 1 LIG1 -0.0576 11 C 1.7744 -1.1090 -2.9900 C.ar 1 LIG1 -0.0576 12 C 0.5299 1.4103 2.4476 C.3 1 LIG1 0.0108 13 C 2.9812 -2.9378 -1.2349 C.ar 1 LIG1 -0.0615 14 C 2.6358 -2.1029 -3.4922 C.ar 1 LIG1 -0.0615 15 C 3.2384 -3.0211 -2.6147 C.ar 1 LIG1 -0.0617 16 H 2.2662 1.4078 -1.6105 H 1 LIG1 0.0372 17 H 0.6988 2.1581 -1.9207 H 1 LIG1 0.0372 18 H -1.2679 -0.9149 -1.7976 H 1 LIG1 0.0243 19 H -1.5063 0.7984 -1.4763 H 1 LIG1 0.0243 20 H -0.6819 0.2917 -2.9340 H 1 LIG1 0.0243 21 H 1.9633 -1.9167 0.3345 H 1 LIG1 0.0621 22 H 1.3346 -0.4083 -3.6837 H 1 LIG1 0.0621 23 H 1.2860 2.0986 2.8282 H 1 LIG1 0.0433 24 H -0.4515 1.8409 2.6490 H 1 LIG1 0.0433 25 H 0.6186 0.4860 3.0207 H 1 LIG1 0.0433 26 H 3.4480 -3.6376 -0.5573 H 1 LIG1 0.0618 27 H 2.8363 -2.1581 -4.5521 H 1 LIG1 0.0618 28 H 3.9001 -3.7838 -2.9981 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 9 2 3 3 6 am 4 3 9 am 5 3 12 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 16 1 12 5 17 1 13 7 10 ar 14 7 11 ar 15 8 18 1 16 8 19 1 17 8 20 1 18 10 13 ar 19 10 21 1 20 11 14 ar 21 11 22 1 22 12 23 1 23 12 24 1 24 12 25 1 25 13 15 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE ORPHENADRINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6768 1.5208 -0.2952 O.3 1 LIG1 -0.3661 2 N 1.0206 4.2981 1.5834 N.3 1 LIG1 -0.3062 3 C -0.0877 0.2660 0.0396 C.3 1 LIG1 0.1089 4 C 0.3291 -0.5053 -1.2138 C.ar 1 LIG1 -0.0116 5 C -0.9422 -0.5814 0.9803 C.ar 1 LIG1 -0.0145 6 C -0.5668 2.5332 0.6987 C.3 1 LIG1 0.0616 7 C -0.5792 -0.8317 -2.2592 C.ar 1 LIG1 -0.0445 8 C 0.7652 3.2930 0.5521 C.3 1 LIG1 0.0218 9 C 1.6767 -0.9198 -1.3225 C.ar 1 LIG1 -0.0555 10 C -2.3000 -0.2720 1.2234 C.ar 1 LIG1 -0.0558 11 C -0.3675 -1.7029 1.6172 C.ar 1 LIG1 -0.0558 12 C -0.1192 -1.5541 -3.3822 C.ar 1 LIG1 -0.0585 13 C -2.0471 -0.4399 -2.2139 C.3 1 LIG1 -0.0394 14 C 2.1244 -1.6384 -2.4458 C.ar 1 LIG1 -0.0614 15 C 1.2253 -1.9554 -3.4779 C.ar 1 LIG1 -0.0615 16 C -3.0686 -1.0718 2.0912 C.ar 1 LIG1 -0.0614 17 C -1.1358 -2.5028 2.4852 C.ar 1 LIG1 -0.0614 18 C 2.3872 4.7935 1.4935 C.3 1 LIG1 -0.0130 19 C 0.0774 5.4089 1.5219 C.3 1 LIG1 -0.0130 20 C -2.4869 -2.1873 2.7228 C.ar 1 LIG1 -0.0617 21 H 0.8296 0.4749 0.5918 H 1 LIG1 0.0697 22 H -1.4019 3.2161 0.5463 H 1 LIG1 0.0573 23 H -0.6787 2.1213 1.7028 H 1 LIG1 0.0573 24 H 1.5763 2.5650 0.5728 H 1 LIG1 0.0449 25 H 0.8095 3.7562 -0.4347 H 1 LIG1 0.0449 26 H 2.3825 -0.6878 -0.5384 H 1 LIG1 0.0621 27 H -2.7630 0.5770 0.7427 H 1 LIG1 0.0621 28 H 0.6681 -1.9537 1.4398 H 1 LIG1 0.0621 29 H -0.8005 -1.8084 -4.1810 H 1 LIG1 0.0620 30 H -2.5459 -0.6742 -3.1546 H 1 LIG1 0.0278 31 H -2.5639 -0.9876 -1.4273 H 1 LIG1 0.0278 32 H -2.1711 0.6284 -2.0434 H 1 LIG1 0.0278 33 H 3.1572 -1.9468 -2.5144 H 1 LIG1 0.0618 34 H 1.5652 -2.5078 -4.3415 H 1 LIG1 0.0618 35 H -4.1056 -0.8296 2.2711 H 1 LIG1 0.0618 36 H -0.6882 -3.3590 2.9681 H 1 LIG1 0.0618 37 H 2.5930 5.5103 2.2893 H 1 LIG1 0.0391 38 H 3.1036 3.9775 1.5940 H 1 LIG1 0.0391 39 H 2.5660 5.2870 0.5372 H 1 LIG1 0.0391 40 H 0.3054 6.1511 2.2877 H 1 LIG1 0.0391 41 H 0.1132 5.9041 0.5507 H 1 LIG1 0.0391 42 H -0.9440 5.0727 1.6977 H 1 LIG1 0.0391 43 H -3.0766 -2.8007 3.3880 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 8 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 7 ar 10 4 9 ar 11 5 10 ar 12 5 11 ar 13 6 8 1 14 6 22 1 15 6 23 1 16 7 12 ar 17 7 13 1 18 8 24 1 19 8 25 1 20 9 14 ar 21 9 26 1 22 10 16 ar 23 10 27 1 24 11 17 ar 25 11 28 1 26 12 15 ar 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 ar 32 14 33 1 33 15 34 1 34 16 20 ar 35 16 35 1 36 17 20 ar 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 @MOLECULE ORPHENADRINE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8726 0.5671 0.5089 O.3 1 LIG1 -0.3661 2 N 1.6081 4.0279 1.7652 N.3 1 LIG1 -0.3062 3 C -0.3985 0.4517 -0.1272 C.3 1 LIG1 0.1089 4 C -0.2706 -0.1632 -1.5220 C.ar 1 LIG1 -0.0116 5 C -1.4482 -0.2620 0.7225 C.ar 1 LIG1 -0.0145 6 C 0.9763 1.5912 1.4918 C.3 1 LIG1 0.0616 7 C 0.3445 -1.4242 -1.7589 C.ar 1 LIG1 -0.0445 8 C 1.2913 2.9472 0.8325 C.3 1 LIG1 0.0218 9 C -0.8039 0.5555 -2.6169 C.ar 1 LIG1 -0.0555 10 C -1.0874 -1.0084 1.8675 C.ar 1 LIG1 -0.0558 11 C -2.8090 -0.1817 0.3544 C.ar 1 LIG1 -0.0558 12 C 0.4165 -1.9282 -3.0762 C.ar 1 LIG1 -0.0585 13 C 0.9269 -2.2694 -0.6379 C.3 1 LIG1 -0.0394 14 C -0.7263 0.0443 -3.9251 C.ar 1 LIG1 -0.0614 15 C -0.1143 -1.1992 -4.1554 C.ar 1 LIG1 -0.0615 16 C -2.0733 -1.6617 2.6320 C.ar 1 LIG1 -0.0614 17 C -3.7953 -0.8347 1.1188 C.ar 1 LIG1 -0.0614 18 C 2.1216 5.1898 1.0531 C.3 1 LIG1 -0.0130 19 C 0.4618 4.4051 2.5843 C.3 1 LIG1 -0.0130 20 C -3.4278 -1.5748 2.2584 C.ar 1 LIG1 -0.0617 21 H -0.7811 1.4628 -0.2717 H 1 LIG1 0.0697 22 H 0.0768 1.6338 2.1064 H 1 LIG1 0.0573 23 H 1.7965 1.3209 2.1573 H 1 LIG1 0.0573 24 H 2.1457 2.7942 0.1717 H 1 LIG1 0.0449 25 H 0.4674 3.2531 0.1871 H 1 LIG1 0.0449 26 H -1.2805 1.5120 -2.4599 H 1 LIG1 0.0621 27 H -0.0522 -1.0893 2.1646 H 1 LIG1 0.0621 28 H -3.1004 0.3826 -0.5194 H 1 LIG1 0.0621 29 H 0.8803 -2.8849 -3.2673 H 1 LIG1 0.0620 30 H 1.4492 -3.1410 -1.0332 H 1 LIG1 0.0278 31 H 1.6466 -1.7069 -0.0451 H 1 LIG1 0.0278 32 H 0.1359 -2.6343 0.0154 H 1 LIG1 0.0278 33 H -1.1373 0.6061 -4.7508 H 1 LIG1 0.0618 34 H -0.0536 -1.5954 -5.1584 H 1 LIG1 0.0618 35 H -1.7896 -2.2308 3.5050 H 1 LIG1 0.0618 36 H -4.8339 -0.7682 0.8300 H 1 LIG1 0.0618 37 H 2.4000 5.9804 1.7508 H 1 LIG1 0.0391 38 H 3.0116 4.9310 0.4786 H 1 LIG1 0.0391 39 H 1.3772 5.5913 0.3640 H 1 LIG1 0.0391 40 H 0.7209 5.2242 3.2561 H 1 LIG1 0.0391 41 H -0.3764 4.7284 1.9655 H 1 LIG1 0.0391 42 H 0.1279 3.5754 3.2065 H 1 LIG1 0.0391 43 H -4.1837 -2.0762 2.8447 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 8 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 7 ar 10 4 9 ar 11 5 10 ar 12 5 11 ar 13 6 8 1 14 6 22 1 15 6 23 1 16 7 12 ar 17 7 13 1 18 8 24 1 19 8 25 1 20 9 14 ar 21 9 26 1 22 10 16 ar 23 10 27 1 24 11 17 ar 25 11 28 1 26 12 15 ar 27 12 29 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 15 ar 32 14 33 1 33 15 34 1 34 16 20 ar 35 16 35 1 36 17 20 ar 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 @MOLECULE MECLIZINE 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2501 2.0068 1.3467 N.3 1 LIG1 -0.2891 2 N 2.3025 3.8890 0.3316 N.3 1 LIG1 -0.2957 3 C 0.4528 0.6730 0.7390 C.3 1 LIG1 0.0610 4 C 0.7758 -0.4173 1.7591 C.ar 1 LIG1 -0.0258 5 C -0.0438 3.0659 0.3685 C.3 1 LIG1 0.0126 6 C 1.3885 2.4701 2.1555 C.3 1 LIG1 0.0126 7 C 3.4743 4.2433 -0.4665 C.3 1 LIG1 0.0241 8 C -0.7251 0.2079 -0.1152 C.ar 1 LIG1 -0.0259 9 C 3.2616 5.4528 -1.3606 C.ar 1 LIG1 -0.0331 10 C 0.0169 -0.5581 2.9434 C.ar 1 LIG1 -0.0554 11 C 1.8397 -1.3113 1.5105 C.ar 1 LIG1 -0.0554 12 C 2.6198 2.8429 1.3030 C.3 1 LIG1 0.0121 13 C 1.1779 3.4434 -0.4957 C.3 1 LIG1 0.0121 14 C 3.3673 5.3265 -2.7617 C.ar 1 LIG1 -0.0544 15 C 1.3892 -2.4594 3.6158 C.ar 1 LIG1 0.0410 16 C 2.1465 -2.3277 2.4359 C.ar 1 LIG1 -0.0431 17 C 0.3239 -1.5742 3.8688 C.ar 1 LIG1 -0.0431 18 CL 1.7657 -3.7045 4.7493 Cl 1 LIG1 -0.0835 19 H 1.3111 0.7293 0.0701 H 1 LIG1 0.0562 20 C 3.1679 6.4477 -3.5936 C.ar 1 LIG1 -0.0501 21 C 2.7623 7.8298 -1.6217 C.ar 1 LIG1 -0.0612 22 C 2.9596 6.7084 -0.7932 C.ar 1 LIG1 -0.0573 23 C -2.0538 0.3032 0.3579 C.ar 1 LIG1 -0.0568 24 C -0.4851 -0.3413 -1.3934 C.ar 1 LIG1 -0.0568 25 C 2.8667 7.7002 -3.0200 C.ar 1 LIG1 -0.0588 26 C 3.2830 6.3077 -5.0975 C.3 1 LIG1 -0.0397 27 C -1.5584 -0.7827 -2.1915 C.ar 1 LIG1 -0.0614 28 C -3.1268 -0.1379 -0.4405 C.ar 1 LIG1 -0.0614 29 C -2.8795 -0.6806 -1.7157 C.ar 1 LIG1 -0.0617 30 H -0.8781 2.7839 -0.2729 H 1 LIG1 0.0439 31 H -0.3803 3.9558 0.9021 H 1 LIG1 0.0439 32 H 1.0820 3.3476 2.7265 H 1 LIG1 0.0439 33 H 1.6658 1.7257 2.9011 H 1 LIG1 0.0439 34 H 4.3095 4.4760 0.1954 H 1 LIG1 0.0476 35 H 3.7898 3.3903 -1.0693 H 1 LIG1 0.0476 36 H -0.8016 0.1162 3.1475 H 1 LIG1 0.0621 37 H 2.4252 -1.2214 0.6073 H 1 LIG1 0.0621 38 H 3.0101 1.9603 0.7949 H 1 LIG1 0.0439 39 H 3.4148 3.1896 1.9642 H 1 LIG1 0.0439 40 H 0.8843 4.2384 -1.1816 H 1 LIG1 0.0439 41 H 1.4772 2.5998 -1.1186 H 1 LIG1 0.0439 42 H 3.5995 4.3669 -3.2004 H 1 LIG1 0.0623 43 H 2.9629 -3.0069 2.2387 H 1 LIG1 0.0632 44 H -0.2594 -1.6734 4.7725 H 1 LIG1 0.0632 45 H 2.5306 8.7897 -1.1842 H 1 LIG1 0.0618 46 H 2.8767 6.8117 0.2789 H 1 LIG1 0.0621 47 H -2.2545 0.7192 1.3341 H 1 LIG1 0.0621 48 H 0.5246 -0.4271 -1.7672 H 1 LIG1 0.0621 49 H 2.7152 8.5647 -3.6498 H 1 LIG1 0.0620 50 H 2.6542 7.0389 -5.6063 H 1 LIG1 0.0278 51 H 4.3152 6.4639 -5.4114 H 1 LIG1 0.0278 52 H 2.9719 5.3135 -5.4198 H 1 LIG1 0.0278 53 H -1.3677 -1.2009 -3.1689 H 1 LIG1 0.0618 54 H -4.1397 -0.0600 -0.0738 H 1 LIG1 0.0618 55 H -3.7023 -1.0193 -2.3279 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 12 1 5 2 7 1 6 2 13 1 7 3 4 1 8 3 8 1 9 3 19 1 10 4 10 ar 11 4 11 ar 12 5 13 1 13 5 30 1 14 5 31 1 15 6 12 1 16 6 32 1 17 6 33 1 18 7 9 1 19 7 34 1 20 7 35 1 21 8 23 ar 22 8 24 ar 23 9 14 ar 24 9 22 ar 25 10 17 ar 26 10 36 1 27 11 16 ar 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 14 20 ar 34 14 42 1 35 15 16 ar 36 15 18 1 37 15 17 ar 38 16 43 1 39 17 44 1 40 20 26 1 41 20 25 ar 42 21 22 ar 43 21 25 ar 44 21 45 1 45 22 46 1 46 23 28 ar 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 29 ar 55 27 53 1 56 28 29 ar 57 28 54 1 58 29 55 1 @MOLECULE MECLIZINE 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.6382 1.9299 1.3903 N.3 1 LIG1 -0.2891 2 N 1.2202 4.4719 0.0567 N.3 1 LIG1 -0.2957 3 C -0.0534 0.6679 1.7189 C.3 1 LIG1 0.0610 4 C 0.8764 -0.5411 1.9235 C.ar 1 LIG1 -0.0258 5 C 1.2262 1.9885 0.0467 C.3 1 LIG1 0.0126 6 C -0.1905 3.1198 1.5935 C.3 1 LIG1 0.0126 7 C 1.9783 5.7076 -0.1272 C.3 1 LIG1 0.0241 8 C -1.2513 0.3705 0.8086 C.ar 1 LIG1 -0.0259 9 C 2.4626 5.9212 -1.5512 C.ar 1 LIG1 -0.0331 10 C 0.3328 -1.8456 2.0055 C.ar 1 LIG1 -0.0554 11 C 2.2722 -0.3814 2.1066 C.ar 1 LIG1 -0.0554 12 C 0.6275 4.4093 1.3931 C.3 1 LIG1 0.0121 13 C 2.0459 3.2770 -0.1445 C.3 1 LIG1 0.0121 14 C 3.8434 6.0150 -1.8242 C.ar 1 LIG1 -0.0544 15 C 2.5504 -2.7900 2.3745 C.ar 1 LIG1 0.0410 16 C 3.1035 -1.4976 2.3218 C.ar 1 LIG1 -0.0431 17 C 1.1629 -2.9626 2.2205 C.ar 1 LIG1 -0.0431 18 CL 3.5689 -4.1575 2.6386 Cl 1 LIG1 -0.0835 19 H -0.4771 0.8007 2.7153 H 1 LIG1 0.0562 20 C 4.2952 6.2115 -3.1457 C.ar 1 LIG1 -0.0501 21 C 1.9815 6.2281 -3.9266 C.ar 1 LIG1 -0.0612 22 C 1.5329 6.0297 -2.6067 C.ar 1 LIG1 -0.0573 23 C -1.0778 -0.2331 -0.4585 C.ar 1 LIG1 -0.0568 24 C -2.5553 0.6990 1.2402 C.ar 1 LIG1 -0.0568 25 C 3.3606 6.3194 -4.1962 C.ar 1 LIG1 -0.0588 26 C 5.7788 6.3123 -3.4341 C.3 1 LIG1 -0.0397 27 C -3.6676 0.4328 0.4183 C.ar 1 LIG1 -0.0614 28 C -2.1897 -0.4998 -1.2803 C.ar 1 LIG1 -0.0614 29 C -3.4852 -0.1665 -0.8423 C.ar 1 LIG1 -0.0617 30 H 1.8665 1.1248 -0.1298 H 1 LIG1 0.0439 31 H 0.4435 1.9573 -0.7116 H 1 LIG1 0.0439 32 H -1.0353 3.1162 0.9033 H 1 LIG1 0.0439 33 H -0.6077 3.1135 2.6010 H 1 LIG1 0.0439 34 H 1.3510 6.5620 0.1300 H 1 LIG1 0.0476 35 H 2.8267 5.7331 0.5584 H 1 LIG1 0.0476 36 H -0.7311 -2.0027 1.9042 H 1 LIG1 0.0621 37 H 2.7257 0.5982 2.0883 H 1 LIG1 0.0621 38 H 1.4095 4.4668 2.1522 H 1 LIG1 0.0439 39 H -0.0213 5.2719 1.5489 H 1 LIG1 0.0439 40 H 2.4685 3.2781 -1.1495 H 1 LIG1 0.0439 41 H 2.8889 3.2819 0.5482 H 1 LIG1 0.0439 42 H 4.5587 5.9338 -1.0186 H 1 LIG1 0.0623 43 H 4.1668 -1.3591 2.4517 H 1 LIG1 0.0632 44 H 0.7318 -3.9516 2.2715 H 1 LIG1 0.0632 45 H 1.2673 6.3102 -4.7325 H 1 LIG1 0.0618 46 H 0.4742 5.9584 -2.4044 H 1 LIG1 0.0621 47 H -0.0883 -0.4955 -0.8031 H 1 LIG1 0.0621 48 H -2.7074 1.1605 2.2049 H 1 LIG1 0.0621 49 H 3.6981 6.4727 -5.2108 H 1 LIG1 0.0620 50 H 6.0042 5.9639 -4.4426 H 1 LIG1 0.0278 51 H 6.1091 7.3475 -3.3459 H 1 LIG1 0.0278 52 H 6.3529 5.7067 -2.7323 H 1 LIG1 0.0278 53 H -4.6612 0.6888 0.7555 H 1 LIG1 0.0618 54 H -2.0482 -0.9609 -2.2467 H 1 LIG1 0.0618 55 H -4.3383 -0.3707 -1.4725 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 12 1 5 2 7 1 6 2 13 1 7 3 4 1 8 3 8 1 9 3 19 1 10 4 10 ar 11 4 11 ar 12 5 13 1 13 5 30 1 14 5 31 1 15 6 12 1 16 6 32 1 17 6 33 1 18 7 9 1 19 7 34 1 20 7 35 1 21 8 23 ar 22 8 24 ar 23 9 14 ar 24 9 22 ar 25 10 17 ar 26 10 36 1 27 11 16 ar 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 14 20 ar 34 14 42 1 35 15 16 ar 36 15 18 1 37 15 17 ar 38 16 43 1 39 17 44 1 40 20 26 1 41 20 25 ar 42 21 22 ar 43 21 25 ar 44 21 45 1 45 22 46 1 46 23 28 ar 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 29 ar 55 27 53 1 56 28 29 ar 57 28 54 1 58 29 55 1 @MOLECULE MEPENZOLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2697 1.7423 0.6944 C.2 1 LIG1 0.3489 2 C -0.0526 0.2472 0.4430 C.3 1 LIG1 0.2134 3 N 4.1888 4.6200 1.2592 N.4 1 LIG1 0.2416 4 O 1.5806 2.0290 0.5244 O.3 1 LIG1 -0.4535 5 O -0.5930 2.5630 1.0139 O.2 1 LIG1 -0.2468 6 C -1.5347 -0.0518 0.7536 C.ar 1 LIG1 -0.0008 7 C 0.2511 -0.1647 -1.0151 C.ar 1 LIG1 -0.0008 8 C 3.5309 3.2816 1.1453 C.3 1 LIG1 0.0074 9 C 2.0616 3.3565 0.6805 C.3 1 LIG1 0.1427 10 O 0.8090 -0.4686 1.3173 O.3 1 LIG1 -0.3698 11 C 4.0562 5.3754 -0.0258 C.3 1 LIG1 -0.0304 12 C 3.6159 5.3967 2.3936 C.3 1 LIG1 -0.0414 13 C 5.6347 4.4122 1.5369 C.3 1 LIG1 -0.0414 14 C 2.6026 5.4889 -0.5293 C.3 1 LIG1 -0.0089 15 C 1.9538 4.1072 -0.6553 C.3 1 LIG1 -0.0058 16 C -2.5548 0.4161 -0.1117 C.ar 1 LIG1 -0.0550 17 C -1.9166 -0.7929 1.9005 C.ar 1 LIG1 -0.0550 18 C 0.5643 -1.5154 -1.3038 C.ar 1 LIG1 -0.0550 19 C 0.1941 0.7543 -2.0961 C.ar 1 LIG1 -0.0550 20 C -3.2735 -1.0582 2.1690 C.ar 1 LIG1 -0.0614 21 C 0.8344 -1.9324 -2.6213 C.ar 1 LIG1 -0.0614 22 C 0.4646 0.3376 -3.4137 C.ar 1 LIG1 -0.0614 23 C -3.9112 0.1513 0.1569 C.ar 1 LIG1 -0.0614 24 C -4.2721 -0.5873 1.2978 C.ar 1 LIG1 -0.0617 25 C 0.7881 -1.0052 -3.6775 C.ar 1 LIG1 -0.0617 26 H 4.0882 2.6709 0.4321 H 1 LIG1 0.0852 27 H 3.5877 2.7577 2.1011 H 1 LIG1 0.0852 28 H 1.4759 3.8735 1.4413 H 1 LIG1 0.0788 29 H 0.6087 -0.2132 2.2044 H 1 LIG1 0.2117 30 H 4.4870 6.3723 0.0813 H 1 LIG1 0.0815 31 H 4.6449 4.8745 -0.7967 H 1 LIG1 0.0815 32 H 4.1141 6.3618 2.4972 H 1 LIG1 0.0778 33 H 2.5517 5.5959 2.2771 H 1 LIG1 0.0778 34 H 3.7412 4.8617 3.3361 H 1 LIG1 0.0778 35 H 6.1609 5.3638 1.6277 H 1 LIG1 0.0778 36 H 5.7838 3.8620 2.4674 H 1 LIG1 0.0778 37 H 6.1186 3.8449 0.7402 H 1 LIG1 0.0778 38 H 2.0125 6.1177 0.1376 H 1 LIG1 0.0318 39 H 2.5894 5.9883 -1.4985 H 1 LIG1 0.0318 40 H 2.4502 3.5381 -1.4428 H 1 LIG1 0.0305 41 H 0.9101 4.2099 -0.9544 H 1 LIG1 0.0305 42 H -2.3050 0.9919 -0.9898 H 1 LIG1 0.0621 43 H -1.1816 -1.1722 2.5939 H 1 LIG1 0.0621 44 H 0.5959 -2.2486 -0.5112 H 1 LIG1 0.0621 45 H -0.0653 1.7901 -1.9365 H 1 LIG1 0.0621 46 H -3.5483 -1.6251 3.0463 H 1 LIG1 0.0618 47 H 1.0744 -2.9663 -2.8211 H 1 LIG1 0.0618 48 H 0.4191 1.0499 -4.2244 H 1 LIG1 0.0618 49 H -4.6753 0.5170 -0.5132 H 1 LIG1 0.0618 50 H -5.3123 -0.7911 1.5048 H 1 LIG1 0.0618 51 H 0.9938 -1.3248 -4.6885 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 2 3 1 2 1 4 2 6 1 5 2 7 1 6 2 10 1 7 3 8 1 8 3 12 1 9 3 13 1 10 3 11 1 11 4 9 1 12 6 16 ar 13 6 17 ar 14 7 18 ar 15 7 19 ar 16 8 9 1 17 8 26 1 18 8 27 1 19 9 15 1 20 9 28 1 21 10 29 1 22 11 14 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 12 34 1 28 13 35 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 16 23 ar 37 16 42 1 38 17 20 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 ar 45 20 46 1 46 21 25 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 24 ar 51 23 49 1 52 24 50 1 53 25 51 1 @MOLECULE MEPENZOLATE 51 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1030 1.9441 0.5539 C.2 1 LIG1 0.3489 2 C -0.3598 0.4649 0.5250 C.3 1 LIG1 0.2134 3 N 4.2838 4.4650 0.3861 N.4 1 LIG1 0.2416 4 O 1.4285 2.0710 0.7897 O.3 1 LIG1 -0.4535 5 O -0.6746 2.8864 0.3885 O.2 1 LIG1 -0.2468 6 C -1.8911 0.3751 0.3550 C.ar 1 LIG1 -0.0008 7 C 0.3221 -0.3257 -0.6143 C.ar 1 LIG1 -0.0008 8 C 3.4919 3.1981 0.3172 C.3 1 LIG1 0.0074 9 C 2.0428 3.3514 0.8240 C.3 1 LIG1 0.1427 10 O 0.0500 -0.0737 1.7743 O.3 1 LIG1 -0.3698 11 C 4.2406 5.0304 1.7711 C.3 1 LIG1 -0.0304 12 C 5.6981 4.1555 0.0471 C.3 1 LIG1 -0.0414 13 C 3.7851 5.4557 -0.6079 C.3 1 LIG1 -0.0414 14 C 2.8106 5.2137 2.3203 C.3 1 LIG1 -0.0089 15 C 2.0237 3.9009 2.2575 C.3 1 LIG1 -0.0058 16 C -2.4921 0.6928 -0.8884 C.ar 1 LIG1 -0.0550 17 C -2.7336 -0.0213 1.4245 C.ar 1 LIG1 -0.0550 18 C 0.4876 -1.7262 -0.4844 C.ar 1 LIG1 -0.0550 19 C 0.7624 0.2912 -1.8149 C.ar 1 LIG1 -0.0550 20 C -4.1293 -0.0994 1.2525 C.ar 1 LIG1 -0.0614 21 C 1.0921 -2.4837 -1.5059 C.ar 1 LIG1 -0.0614 22 C 1.3672 -0.4659 -2.8366 C.ar 1 LIG1 -0.0614 23 C -3.8873 0.6152 -1.0602 C.ar 1 LIG1 -0.0614 24 C -4.7077 0.2180 0.0105 C.ar 1 LIG1 -0.0617 25 C 1.5357 -1.8535 -2.6821 C.ar 1 LIG1 -0.0617 26 H 3.4848 2.8196 -0.7065 H 1 LIG1 0.0852 27 H 3.9892 2.4343 0.9184 H 1 LIG1 0.0852 28 H 1.5092 4.0348 0.1626 H 1 LIG1 0.0788 29 H -0.3777 0.4139 2.4612 H 1 LIG1 0.2117 30 H 4.7810 4.3638 2.4458 H 1 LIG1 0.0815 31 H 4.7709 5.9837 1.8016 H 1 LIG1 0.0815 32 H 6.3193 5.0518 0.0848 H 1 LIG1 0.0778 33 H 6.1272 3.4301 0.7401 H 1 LIG1 0.0778 34 H 5.7816 3.7374 -0.9574 H 1 LIG1 0.0778 35 H 4.3802 6.3697 -0.5807 H 1 LIG1 0.0778 36 H 3.8460 5.0565 -1.6215 H 1 LIG1 0.0778 37 H 2.7485 5.7426 -0.4381 H 1 LIG1 0.0778 38 H 2.8574 5.5623 3.3524 H 1 LIG1 0.0318 39 H 2.2829 5.9907 1.7672 H 1 LIG1 0.0318 40 H 0.9983 4.0620 2.5920 H 1 LIG1 0.0305 41 H 2.4660 3.1742 2.9405 H 1 LIG1 0.0305 42 H -1.8854 1.0078 -1.7238 H 1 LIG1 0.0621 43 H -2.3297 -0.2734 2.3932 H 1 LIG1 0.0621 44 H 0.1456 -2.2350 0.4050 H 1 LIG1 0.0621 45 H 0.6371 1.3512 -1.9773 H 1 LIG1 0.0621 46 H -4.7575 -0.4041 2.0766 H 1 LIG1 0.0618 47 H 1.2122 -3.5505 -1.3870 H 1 LIG1 0.0618 48 H 1.6984 0.0190 -3.7431 H 1 LIG1 0.0618 49 H -4.3279 0.8623 -2.0149 H 1 LIG1 0.0618 50 H -5.7781 0.1580 -0.1202 H 1 LIG1 0.0618 51 H 1.9980 -2.4342 -3.4667 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 2 3 1 2 1 4 2 6 1 5 2 7 1 6 2 10 1 7 3 8 1 8 3 12 1 9 3 13 1 10 3 11 1 11 4 9 1 12 6 16 ar 13 6 17 ar 14 7 18 ar 15 7 19 ar 16 8 9 1 17 8 26 1 18 8 27 1 19 9 15 1 20 9 28 1 21 10 29 1 22 11 14 1 23 11 30 1 24 11 31 1 25 12 32 1 26 12 33 1 27 12 34 1 28 13 35 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 16 23 ar 37 16 42 1 38 17 20 ar 39 17 43 1 40 18 21 ar 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 24 ar 45 20 46 1 46 21 25 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 24 ar 51 23 49 1 52 24 50 1 53 25 51 1 @MOLECULE MECLIZINE 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3806 0.9385 -0.6886 N.3 1 LIG1 -0.2891 2 N 2.3624 2.9233 -1.5319 N.3 1 LIG1 -0.2957 3 C -0.2348 -0.1586 0.0839 C.3 1 LIG1 0.0610 4 C -1.7151 0.0590 0.4437 C.ar 1 LIG1 -0.0258 5 C 0.6096 2.1789 0.0620 C.3 1 LIG1 0.0126 6 C 1.6264 0.5554 -1.3556 C.3 1 LIG1 0.0126 7 C 2.8628 3.9790 -2.4098 C.3 1 LIG1 0.0241 8 C 0.6191 -0.6285 1.2680 C.ar 1 LIG1 -0.0259 9 C 3.2940 5.2346 -1.6713 C.ar 1 LIG1 -0.0331 10 C -2.3495 -0.7963 1.3763 C.ar 1 LIG1 -0.0554 11 C -2.4941 1.0577 -0.1912 C.ar 1 LIG1 -0.0554 12 C 2.1361 1.6823 -2.2735 C.3 1 LIG1 0.0121 13 C 1.1141 3.3015 -0.8622 C.3 1 LIG1 0.0121 14 C 2.6578 6.4660 -1.9342 C.ar 1 LIG1 -0.0544 15 C -4.4640 0.3811 1.0785 C.ar 1 LIG1 0.0410 16 C -3.8553 1.2230 0.1300 C.ar 1 LIG1 -0.0431 17 C -3.7105 -0.6321 1.6985 C.ar 1 LIG1 -0.0431 18 CL -6.1318 0.5833 1.4716 Cl 1 LIG1 -0.0835 19 H -0.2874 -1.0157 -0.5889 H 1 LIG1 0.0562 20 C 3.0564 7.6327 -1.2495 C.ar 1 LIG1 -0.0501 21 C 4.7329 6.3382 -0.0342 C.ar 1 LIG1 -0.0612 22 C 4.3344 5.1750 -0.7205 C.ar 1 LIG1 -0.0573 23 C 0.5935 0.0527 2.5070 C.ar 1 LIG1 -0.0568 24 C 1.4452 -1.7652 1.1261 C.ar 1 LIG1 -0.0568 25 C 4.0945 7.5655 -0.2975 C.ar 1 LIG1 -0.0588 26 C 2.3667 8.9515 -1.5311 C.3 1 LIG1 -0.0397 27 C 2.2359 -2.2120 2.2025 C.ar 1 LIG1 -0.0614 28 C 1.3836 -0.3940 3.5836 C.ar 1 LIG1 -0.0614 29 C 2.2056 -1.5265 3.4316 C.ar 1 LIG1 -0.0617 30 H -0.3060 2.5030 0.5558 H 1 LIG1 0.0439 31 H 1.3476 2.0161 0.8478 H 1 LIG1 0.0439 32 H 2.3933 0.3145 -0.6182 H 1 LIG1 0.0439 33 H 1.4673 -0.3453 -1.9494 H 1 LIG1 0.0439 34 H 3.7322 3.6151 -2.9589 H 1 LIG1 0.0476 35 H 2.1111 4.2319 -3.1592 H 1 LIG1 0.0476 36 H -1.7960 -1.5904 1.8554 H 1 LIG1 0.0621 37 H -2.0614 1.7093 -0.9355 H 1 LIG1 0.0621 38 H 1.4168 1.8522 -3.0764 H 1 LIG1 0.0439 39 H 3.0641 1.3633 -2.7493 H 1 LIG1 0.0439 40 H 1.2652 4.2033 -0.2685 H 1 LIG1 0.0439 41 H 0.3481 3.5399 -1.6019 H 1 LIG1 0.0439 42 H 1.8597 6.5158 -2.6606 H 1 LIG1 0.0623 43 H -4.4330 1.9945 -0.3576 H 1 LIG1 0.0632 44 H -4.1760 -1.2885 2.4189 H 1 LIG1 0.0632 45 H 5.5279 6.2887 0.6951 H 1 LIG1 0.0618 46 H 4.8254 4.2351 -0.5141 H 1 LIG1 0.0621 47 H -0.0359 0.9212 2.6353 H 1 LIG1 0.0621 48 H 1.4779 -2.2984 0.1872 H 1 LIG1 0.0621 49 H 4.4038 8.4538 0.2337 H 1 LIG1 0.0620 50 H 3.0402 9.7900 -1.3511 H 1 LIG1 0.0278 51 H 2.0352 9.0026 -2.5687 H 1 LIG1 0.0278 52 H 1.4956 9.0652 -0.8856 H 1 LIG1 0.0278 53 H 2.8662 -3.0812 2.0848 H 1 LIG1 0.0618 54 H 1.3582 0.1323 4.5264 H 1 LIG1 0.0618 55 H 2.8119 -1.8693 4.2571 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 12 1 5 2 7 1 6 2 13 1 7 3 4 1 8 3 8 1 9 3 19 1 10 4 10 ar 11 4 11 ar 12 5 13 1 13 5 30 1 14 5 31 1 15 6 12 1 16 6 32 1 17 6 33 1 18 7 9 1 19 7 34 1 20 7 35 1 21 8 23 ar 22 8 24 ar 23 9 14 ar 24 9 22 ar 25 10 17 ar 26 10 36 1 27 11 16 ar 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 14 20 ar 34 14 42 1 35 15 16 ar 36 15 18 1 37 15 17 ar 38 16 43 1 39 17 44 1 40 20 26 1 41 20 25 ar 42 21 22 ar 43 21 25 ar 44 21 45 1 45 22 46 1 46 23 28 ar 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 29 ar 55 27 53 1 56 28 29 ar 57 28 54 1 58 29 55 1 @MOLECULE MECLIZINE 55 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.7226 0.6804 -0.5638 N.3 1 LIG1 -0.2891 2 N 1.2408 3.3805 -1.6712 N.3 1 LIG1 -0.2957 3 C -0.1336 0.7904 0.6379 C.3 1 LIG1 0.0610 4 C -1.4833 0.0904 0.4891 C.ar 1 LIG1 -0.0258 5 C 2.0172 1.3676 -0.4347 C.3 1 LIG1 0.0126 6 C 0.0883 1.1822 -1.7929 C.3 1 LIG1 0.0126 7 C 1.0983 4.8347 -1.6976 C.3 1 LIG1 0.0241 8 C 0.5393 0.2857 1.9130 C.ar 1 LIG1 -0.0259 9 C 2.4225 5.5774 -1.7482 C.ar 1 LIG1 -0.0331 10 C -1.5725 -1.2235 -0.0248 C.ar 1 LIG1 -0.0554 11 C -2.6622 0.7582 0.8853 C.ar 1 LIG1 -0.0554 12 C -0.0558 2.7188 -1.8111 C.3 1 LIG1 0.0121 13 C 1.8865 2.9053 -0.4445 C.3 1 LIG1 0.0121 14 C 2.7840 6.4548 -0.7044 C.ar 1 LIG1 -0.0544 15 C -3.9963 -1.1820 0.2460 C.ar 1 LIG1 0.0410 16 C -3.9144 0.1252 0.7629 C.ar 1 LIG1 -0.0431 17 C -2.8245 -1.8563 -0.1474 C.ar 1 LIG1 -0.0431 18 CL -5.5305 -1.9570 0.0960 Cl 1 LIG1 -0.0835 19 H -0.3531 1.8444 0.8056 H 1 LIG1 0.0562 20 C 4.0140 7.1435 -0.7484 C.ar 1 LIG1 -0.0501 21 C 4.5232 6.0828 -2.8882 C.ar 1 LIG1 -0.0612 22 C 3.2957 5.3945 -2.8410 C.ar 1 LIG1 -0.0573 23 C 1.2172 -0.9546 1.9402 C.ar 1 LIG1 -0.0568 24 C 0.4719 1.0614 3.0906 C.ar 1 LIG1 -0.0568 25 C 4.8821 6.9565 -1.8438 C.ar 1 LIG1 -0.0588 26 C 4.3978 8.0851 0.3743 C.3 1 LIG1 -0.0397 27 C 1.0797 0.6081 4.2775 C.ar 1 LIG1 -0.0614 28 C 1.8250 -1.4076 3.1270 C.ar 1 LIG1 -0.0614 29 C 1.7569 -0.6261 4.2960 C.ar 1 LIG1 -0.0617 30 H 2.5414 1.0463 0.4647 H 1 LIG1 0.0439 31 H 2.6601 1.0682 -1.2636 H 1 LIG1 0.0439 32 H 0.6908 0.8790 -2.6503 H 1 LIG1 0.0439 33 H -0.8846 0.7171 -1.9476 H 1 LIG1 0.0439 34 H 0.5307 5.1296 -2.5812 H 1 LIG1 0.0476 35 H 0.5199 5.1710 -0.8357 H 1 LIG1 0.0476 36 H -0.6799 -1.7491 -0.3303 H 1 LIG1 0.0621 37 H -2.6108 1.7600 1.2860 H 1 LIG1 0.0621 38 H -0.7344 3.0450 -1.0221 H 1 LIG1 0.0439 39 H -0.5175 3.0186 -2.7525 H 1 LIG1 0.0439 40 H 2.8835 3.3380 -0.3587 H 1 LIG1 0.0439 41 H 1.3317 3.2445 0.4310 H 1 LIG1 0.0439 42 H 2.1178 6.5986 0.1338 H 1 LIG1 0.0623 43 H -4.8117 0.6437 1.0672 H 1 LIG1 0.0632 44 H -2.8841 -2.8595 -0.5432 H 1 LIG1 0.0632 45 H 5.1898 5.9402 -3.7260 H 1 LIG1 0.0618 46 H 3.0250 4.7237 -3.6433 H 1 LIG1 0.0621 47 H 1.2763 -1.5611 1.0485 H 1 LIG1 0.0621 48 H -0.0475 2.0085 3.0884 H 1 LIG1 0.0621 49 H 5.8248 7.4823 -1.8868 H 1 LIG1 0.0620 50 H 5.4814 8.1432 0.4809 H 1 LIG1 0.0278 51 H 4.0179 9.0865 0.1711 H 1 LIG1 0.0278 52 H 3.9836 7.7460 1.3242 H 1 LIG1 0.0278 53 H 1.0252 1.2072 5.1746 H 1 LIG1 0.0618 54 H 2.3433 -2.3550 3.1402 H 1 LIG1 0.0618 55 H 2.2227 -0.9736 5.2065 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 12 1 5 2 7 1 6 2 13 1 7 3 4 1 8 3 8 1 9 3 19 1 10 4 10 ar 11 4 11 ar 12 5 13 1 13 5 30 1 14 5 31 1 15 6 12 1 16 6 32 1 17 6 33 1 18 7 9 1 19 7 34 1 20 7 35 1 21 8 23 ar 22 8 24 ar 23 9 14 ar 24 9 22 ar 25 10 17 ar 26 10 36 1 27 11 16 ar 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 14 20 ar 34 14 42 1 35 15 16 ar 36 15 18 1 37 15 17 ar 38 16 43 1 39 17 44 1 40 20 26 1 41 20 25 ar 42 21 22 ar 43 21 25 ar 44 21 45 1 45 22 46 1 46 23 28 ar 47 23 47 1 48 24 27 ar 49 24 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 29 ar 55 27 53 1 56 28 29 ar 57 28 54 1 58 29 55 1 @MOLECULE DEXBROMPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.1359 0.3431 0.2023 H 1 LIG1 0.0413 2 C 0.1546 1.4283 0.0829 C.3 1 LIG1 0.0275 3 C 1.6388 1.8030 -0.1279 C.3 1 LIG1 -0.0279 4 N -0.9501 0.7227 -1.9790 N.ar 1 LIG1 -0.2593 5 C -0.4491 1.9754 1.3770 C.ar 1 LIG1 -0.0384 6 C -0.7011 1.7533 -1.1382 C.ar 1 LIG1 0.0487 7 C -0.0667 3.2302 1.9070 C.ar 1 LIG1 -0.0569 8 C -1.4236 1.2119 2.0571 C.ar 1 LIG1 -0.0569 9 C 2.3108 1.0114 -1.2678 C.3 1 LIG1 -0.0008 10 N 3.7535 1.2413 -1.3243 N.3 1 LIG1 -0.3083 11 C -1.6146 2.9370 3.7702 C.ar 1 LIG1 0.0179 12 C -2.0034 1.6890 3.2485 C.ar 1 LIG1 -0.0475 13 C -0.6469 3.7072 3.0984 C.ar 1 LIG1 -0.0475 14 BR -2.3979 3.5832 5.3796 Br 1 LIG1 -0.0503 15 C -1.6839 0.9639 -3.0861 C.ar 1 LIG1 0.0279 16 C -1.1630 3.0659 -1.3839 C.ar 1 LIG1 -0.0398 17 C 4.3560 0.2605 -2.2175 C.3 1 LIG1 -0.0130 18 C 4.0606 2.5740 -1.8317 C.3 1 LIG1 -0.0130 19 C -2.1957 2.2346 -3.4122 C.ar 1 LIG1 -0.0436 20 C -1.9271 3.3071 -2.5414 C.ar 1 LIG1 -0.0586 21 H 1.7201 2.8725 -0.3177 H 1 LIG1 0.0287 22 H 2.1851 1.6055 0.7957 H 1 LIG1 0.0287 23 H 0.6675 3.8428 1.4065 H 1 LIG1 0.0621 24 H -1.7333 0.2543 1.6643 H 1 LIG1 0.0621 25 H 2.1356 -0.0510 -1.0913 H 1 LIG1 0.0427 26 H 1.8546 1.2475 -2.2305 H 1 LIG1 0.0427 27 H -2.7475 1.0973 3.7609 H 1 LIG1 0.0629 28 H -0.3497 4.6665 3.4959 H 1 LIG1 0.0629 29 H -1.8672 0.1185 -3.7326 H 1 LIG1 0.0829 30 H -0.9369 3.8746 -0.7052 H 1 LIG1 0.0636 31 H 5.4363 0.4013 -2.2703 H 1 LIG1 0.0391 32 H 4.1751 -0.7522 -1.8554 H 1 LIG1 0.0391 33 H 3.9512 0.3393 -3.2277 H 1 LIG1 0.0391 34 H 5.1395 2.7095 -1.9165 H 1 LIG1 0.0391 35 H 3.6203 2.7369 -2.8165 H 1 LIG1 0.0391 36 H 3.6942 3.3495 -1.1600 H 1 LIG1 0.0391 37 H -2.7777 2.3824 -4.3097 H 1 LIG1 0.0633 38 H -2.2980 4.2980 -2.7585 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 9 1 6 3 21 1 7 3 22 1 8 4 6 ar 9 4 15 ar 10 5 7 ar 11 5 8 ar 12 6 16 ar 13 7 13 ar 14 7 23 1 15 8 12 ar 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 17 1 21 10 18 1 22 11 12 ar 23 11 14 1 24 11 13 ar 25 12 27 1 26 13 28 1 27 15 19 ar 28 15 29 1 29 16 20 ar 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 38 1 @MOLECULE DEXBROMPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.6288 3.5219 -0.2074 H 1 LIG1 0.0413 2 C 0.3092 2.4848 -0.0863 C.3 1 LIG1 0.0275 3 C 1.6017 1.6398 -0.1537 C.3 1 LIG1 -0.0279 4 N -0.6280 3.0503 -2.2711 N.ar 1 LIG1 -0.2593 5 C -0.3895 2.4434 1.2730 C.ar 1 LIG1 -0.0384 6 C -0.6479 2.1800 -1.2352 C.ar 1 LIG1 0.0487 7 C -1.0483 3.6008 1.7436 C.ar 1 LIG1 -0.0569 8 C -0.4034 1.2737 2.0684 C.ar 1 LIG1 -0.0569 9 C 2.4488 1.9128 -1.4134 C.3 1 LIG1 -0.0008 10 N 3.6217 1.0430 -1.4904 N.3 1 LIG1 -0.3083 11 C -1.7115 2.4263 3.7754 C.ar 1 LIG1 0.0179 12 C -1.0610 1.2666 3.3139 C.ar 1 LIG1 -0.0475 13 C -1.7056 3.5936 2.9891 C.ar 1 LIG1 -0.0475 14 BR -2.5999 2.4151 5.4582 Br 1 LIG1 -0.0503 15 C -1.4416 2.8122 -3.3217 C.ar 1 LIG1 0.0279 16 C -1.4707 1.0314 -1.2204 C.ar 1 LIG1 -0.0398 17 C 4.1940 1.1341 -2.8273 C.3 1 LIG1 -0.0130 18 C 4.6439 1.4370 -0.5270 C.3 1 LIG1 -0.0130 19 C -2.3032 1.7007 -3.3953 C.ar 1 LIG1 -0.0436 20 C -2.3152 0.7918 -2.3209 C.ar 1 LIG1 -0.0586 21 H 2.1942 1.8611 0.7336 H 1 LIG1 0.0287 22 H 1.3586 0.5778 -0.1103 H 1 LIG1 0.0287 23 H -1.0543 4.5017 1.1472 H 1 LIG1 0.0621 24 H 0.0819 0.3700 1.7325 H 1 LIG1 0.0621 25 H 1.8294 1.7248 -2.2912 H 1 LIG1 0.0427 26 H 2.7476 2.9612 -1.4610 H 1 LIG1 0.0427 27 H -1.0673 0.3691 3.9147 H 1 LIG1 0.0629 28 H -2.2062 4.4840 3.3400 H 1 LIG1 0.0629 29 H -1.4034 3.5285 -4.1290 H 1 LIG1 0.0829 30 H -1.4561 0.3440 -0.3880 H 1 LIG1 0.0636 31 H 5.0662 0.4855 -2.9171 H 1 LIG1 0.0391 32 H 3.4705 0.8152 -3.5785 H 1 LIG1 0.0391 33 H 4.5013 2.1547 -3.0608 H 1 LIG1 0.0391 34 H 5.5305 0.8113 -0.6361 H 1 LIG1 0.0391 35 H 4.9440 2.4765 -0.6669 H 1 LIG1 0.0391 36 H 4.2941 1.3162 0.4975 H 1 LIG1 0.0391 37 H -2.9368 1.5487 -4.2564 H 1 LIG1 0.0633 38 H -2.9586 -0.0755 -2.3414 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 9 1 6 3 21 1 7 3 22 1 8 4 6 ar 9 4 15 ar 10 5 7 ar 11 5 8 ar 12 6 16 ar 13 7 13 ar 14 7 23 1 15 8 12 ar 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 17 1 21 10 18 1 22 11 12 ar 23 11 14 1 24 11 13 ar 25 12 27 1 26 13 28 1 27 15 19 ar 28 15 29 1 29 16 20 ar 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 38 1 @MOLECULE ETHOTOIN 27 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7048 -0.6967 0.1930 O.2 1 LIG1 -0.2727 2 O 1.4523 3.3049 0.0779 O.2 1 LIG1 -0.2522 3 N 0.0576 1.4766 0.1362 N.am 1 LIG1 -0.2245 4 N 2.2084 1.1551 0.0303 N.am 1 LIG1 -0.2836 5 C 1.6713 -0.1925 0.0385 C.3 1 LIG1 0.1267 6 C 0.1928 0.1438 0.1304 C.2 1 LIG1 0.2479 7 C 1.9708 -1.0162 -1.2120 C.ar 1 LIG1 -0.0183 8 C 1.2527 2.0916 0.0793 C.2 1 LIG1 0.3094 9 C -1.2284 2.1747 0.2222 C.3 1 LIG1 0.0211 10 C 1.9281 -2.4253 -1.1320 C.ar 1 LIG1 -0.0563 11 C 2.2812 -0.4057 -2.4502 C.ar 1 LIG1 -0.0563 12 C -1.6336 2.4321 1.6805 C.3 1 LIG1 -0.0488 13 C 2.1949 -3.2141 -2.2678 C.ar 1 LIG1 -0.0614 14 C 2.5479 -1.1951 -3.5858 C.ar 1 LIG1 -0.0614 15 C 2.5058 -2.5992 -3.4952 C.ar 1 LIG1 -0.0617 16 H 1.9958 -0.7164 0.9386 H 1 LIG1 0.0646 17 H 3.1973 1.3524 -0.0167 H 1 LIG1 0.1513 18 H -1.1768 3.1215 -0.3179 H 1 LIG1 0.0467 19 H -2.0042 1.5923 -0.2778 H 1 LIG1 0.0467 20 H 1.6870 -2.9069 -0.1955 H 1 LIG1 0.0621 21 H 2.3127 0.6697 -2.5439 H 1 LIG1 0.0621 22 H -2.5907 2.9514 1.7301 H 1 LIG1 0.0245 23 H -1.7344 1.4979 2.2338 H 1 LIG1 0.0245 24 H -0.8949 3.0489 2.1934 H 1 LIG1 0.0245 25 H 2.1598 -4.2913 -2.1972 H 1 LIG1 0.0618 26 H 2.7835 -0.7224 -4.5279 H 1 LIG1 0.0618 27 H 2.7098 -3.2038 -4.3666 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 8 am 8 4 17 1 9 5 6 1 10 5 7 1 11 5 16 1 12 7 10 ar 13 7 11 ar 14 9 12 1 15 9 18 1 16 9 19 1 17 10 13 ar 18 10 20 1 19 11 14 ar 20 11 21 1 21 12 22 1 22 12 23 1 23 12 24 1 24 13 15 ar 25 13 25 1 26 14 15 ar 27 14 26 1 28 15 27 1 @MOLECULE ETHOTOIN 27 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7329 1.1332 -1.9261 O.2 1 LIG1 -0.2727 2 O 1.6327 2.4187 1.7388 O.2 1 LIG1 -0.2522 3 N 0.1451 1.8722 0.0716 N.am 1 LIG1 -0.2245 4 N 2.2748 1.5996 -0.2891 N.am 1 LIG1 -0.2836 5 C 1.6671 1.1333 -1.5210 C.3 1 LIG1 0.1267 6 C 0.2090 1.3743 -1.1705 C.2 1 LIG1 0.2479 7 C 1.9166 -0.3375 -1.8474 C.ar 1 LIG1 -0.0183 8 C 1.3701 2.0030 0.6118 C.2 1 LIG1 0.3094 9 C -1.1037 2.2008 0.7648 C.3 1 LIG1 0.0211 10 C 2.2301 -1.2810 -0.8405 C.ar 1 LIG1 -0.0563 11 C 1.8215 -0.7690 -3.1884 C.ar 1 LIG1 -0.0563 12 C -1.6521 0.9927 1.5375 C.3 1 LIG1 -0.0488 13 C 2.4487 -2.6317 -1.1745 C.ar 1 LIG1 -0.0614 14 C 2.0403 -2.1197 -3.5217 C.ar 1 LIG1 -0.0614 15 C 2.3550 -3.0516 -2.5148 C.ar 1 LIG1 -0.0617 16 H 1.9675 1.7751 -2.3504 H 1 LIG1 0.0646 17 H 3.2719 1.5940 -0.1316 H 1 LIG1 0.1513 18 H -0.9434 3.0344 1.4505 H 1 LIG1 0.0467 19 H -1.8495 2.5481 0.0478 H 1 LIG1 0.0467 20 H 2.3002 -0.9818 0.1947 H 1 LIG1 0.0621 21 H 1.5767 -0.0623 -3.9681 H 1 LIG1 0.0621 22 H -2.5804 1.2489 2.0482 H 1 LIG1 0.0245 23 H -1.8612 0.1572 0.8687 H 1 LIG1 0.0245 24 H -0.9425 0.6503 2.2914 H 1 LIG1 0.0245 25 H 2.6869 -3.3468 -0.4008 H 1 LIG1 0.0618 26 H 1.9654 -2.4408 -4.5502 H 1 LIG1 0.0618 27 H 2.5222 -4.0877 -2.7700 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 8 am 8 4 17 1 9 5 6 1 10 5 7 1 11 5 16 1 12 7 10 ar 13 7 11 ar 14 9 12 1 15 9 18 1 16 9 19 1 17 10 13 ar 18 10 20 1 19 11 14 ar 20 11 21 1 21 12 22 1 22 12 23 1 23 12 24 1 24 13 15 ar 25 13 25 1 26 14 15 ar 27 14 26 1 28 15 27 1 @MOLECULE BUCLIZINE 64 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6593 8.0762 -1.5885 Cl 1 LIG1 -0.0835 2 N 0.0004 1.4798 0.0114 N.3 1 LIG1 -0.2891 3 N 2.1247 -0.0910 1.3221 N.3 1 LIG1 -0.2957 4 C 0.0001 0.0102 0.0442 C.3 1 LIG1 0.0126 5 C 1.4039 1.9154 0.0491 C.3 1 LIG1 0.0126 6 C 0.7332 -0.5352 1.2834 C.3 1 LIG1 0.0121 7 C 2.1404 1.3726 1.2874 C.3 1 LIG1 0.0121 8 C -0.7161 2.0107 -1.1647 C.3 1 LIG1 0.0610 9 C 2.8184 -0.6265 2.4916 C.3 1 LIG1 0.0241 10 C -0.6966 3.5359 -1.2546 C.ar 1 LIG1 -0.0258 11 C -2.1663 1.5393 -1.2611 C.ar 1 LIG1 -0.0259 12 C 4.3124 -0.3515 2.4950 C.ar 1 LIG1 -0.0333 13 C 8.6307 0.4233 2.4686 C.3 1 LIG1 -0.0127 14 C 7.1123 0.1636 2.5008 C.ar 1 LIG1 -0.0420 15 C 4.8955 0.3958 3.5365 C.ar 1 LIG1 -0.0571 16 C 5.1277 -0.8444 1.4579 C.ar 1 LIG1 -0.0571 17 C -0.3986 4.1583 -2.4860 C.ar 1 LIG1 -0.0554 18 C -0.9907 4.3377 -0.1280 C.ar 1 LIG1 -0.0554 19 C -3.0232 1.5777 -0.1373 C.ar 1 LIG1 -0.0568 20 C -2.6679 1.0744 -2.4960 C.ar 1 LIG1 -0.0568 21 C 6.2804 0.6517 3.5397 C.ar 1 LIG1 -0.0578 22 C 6.5117 -0.5878 1.4622 C.ar 1 LIG1 -0.0578 23 C 9.3868 -0.9214 2.4887 C.3 1 LIG1 -0.0560 24 C 8.9970 1.1946 1.1837 C.3 1 LIG1 -0.0560 25 C 9.1262 1.2567 3.6721 C.3 1 LIG1 -0.0560 26 C -0.3862 5.5629 -2.5892 C.ar 1 LIG1 -0.0431 27 C -0.9778 5.7421 -0.2310 C.ar 1 LIG1 -0.0431 28 C -4.3600 1.1484 -0.2466 C.ar 1 LIG1 -0.0614 29 C -4.0051 0.6455 -2.6053 C.ar 1 LIG1 -0.0614 30 C -0.6750 6.3555 -1.4617 C.ar 1 LIG1 0.0410 31 C -4.8512 0.6815 -1.4806 C.ar 1 LIG1 -0.0617 32 H -1.0200 -0.3724 0.0583 H 1 LIG1 0.0439 33 H 0.4657 -0.3848 -0.8603 H 1 LIG1 0.0439 34 H 1.9211 1.5910 -0.8553 H 1 LIG1 0.0439 35 H 1.4670 3.0030 0.0673 H 1 LIG1 0.0439 36 H 0.6952 -1.6250 1.2703 H 1 LIG1 0.0439 37 H 0.2113 -0.2158 2.1871 H 1 LIG1 0.0439 38 H 1.6814 1.7748 2.1921 H 1 LIG1 0.0439 39 H 3.1682 1.7360 1.2720 H 1 LIG1 0.0439 40 H -0.2054 1.6375 -2.0541 H 1 LIG1 0.0562 41 H 2.3697 -0.2354 3.4061 H 1 LIG1 0.0476 42 H 2.6912 -1.7093 2.5269 H 1 LIG1 0.0476 43 H 4.2819 0.7795 4.3383 H 1 LIG1 0.0621 44 H 4.6912 -1.4188 0.6539 H 1 LIG1 0.0621 45 H -0.1791 3.5599 -3.3581 H 1 LIG1 0.0621 46 H -1.2238 3.8770 0.8206 H 1 LIG1 0.0621 47 H -2.6558 1.9336 0.8139 H 1 LIG1 0.0621 48 H -2.0283 1.0458 -3.3660 H 1 LIG1 0.0621 49 H 6.6781 1.2300 4.3586 H 1 LIG1 0.0621 50 H 7.1110 -0.9770 0.6529 H 1 LIG1 0.0621 51 H 10.4668 -0.7695 2.4875 H 1 LIG1 0.0238 52 H 9.1388 -1.4993 3.3798 H 1 LIG1 0.0238 53 H 9.1514 -1.5388 1.6218 H 1 LIG1 0.0238 54 H 10.0649 1.4119 1.1421 H 1 LIG1 0.0238 55 H 8.7513 0.6330 0.2824 H 1 LIG1 0.0238 56 H 8.4672 2.1465 1.1314 H 1 LIG1 0.0238 57 H 10.2029 1.4230 3.6204 H 1 LIG1 0.0238 58 H 8.6550 2.2398 3.7037 H 1 LIG1 0.0238 59 H 8.9284 0.7545 4.6198 H 1 LIG1 0.0238 60 H -0.1559 6.0313 -3.5349 H 1 LIG1 0.0632 61 H -1.2011 6.3475 0.6351 H 1 LIG1 0.0632 62 H -5.0085 1.1780 0.6166 H 1 LIG1 0.0618 63 H -4.3820 0.2898 -3.5529 H 1 LIG1 0.0618 64 H -5.8766 0.3528 -1.5647 H 1 LIG1 0.0618 @BOND 1 1 30 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 7 1 12 5 34 1 13 5 35 1 14 6 36 1 15 6 37 1 16 7 38 1 17 7 39 1 18 8 10 1 19 8 11 1 20 8 40 1 21 9 12 1 22 9 41 1 23 9 42 1 24 10 17 ar 25 10 18 ar 26 11 19 ar 27 11 20 ar 28 12 15 ar 29 12 16 ar 30 13 14 1 31 13 23 1 32 13 24 1 33 13 25 1 34 14 21 ar 35 14 22 ar 36 15 21 ar 37 15 43 1 38 16 22 ar 39 16 44 1 40 17 26 ar 41 17 45 1 42 18 27 ar 43 18 46 1 44 19 28 ar 45 19 47 1 46 20 29 ar 47 20 48 1 48 21 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 30 ar 60 26 60 1 61 27 30 ar 62 27 61 1 63 28 31 ar 64 28 62 1 65 29 31 ar 66 29 63 1 67 31 64 1 @MOLECULE BUCLIZINE 64 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.8816 8.0899 -0.3541 Cl 1 LIG1 -0.0835 2 N 0.3456 1.4347 -1.1862 N.3 1 LIG1 -0.2891 3 N 2.2850 -0.0839 0.4625 N.3 1 LIG1 -0.2957 4 C 0.3991 -0.0354 -1.1551 C.3 1 LIG1 0.0126 5 C 1.7009 1.9223 -0.8857 C.3 1 LIG1 0.0126 6 C 0.9422 -0.5893 0.1792 C.3 1 LIG1 0.0121 7 C 2.2534 1.3812 0.4499 C.3 1 LIG1 0.0121 8 C -0.7029 2.0126 -0.3167 C.3 1 LIG1 0.0610 9 C 2.7969 -0.6187 1.7225 C.3 1 LIG1 0.0241 10 C -0.7396 3.5395 -0.3411 C.ar 1 LIG1 -0.0258 11 C -2.1043 1.4863 -0.6210 C.ar 1 LIG1 -0.0259 12 C 4.2562 -0.2846 1.9807 C.ar 1 LIG1 -0.0333 13 C 8.4809 0.6623 2.6905 C.3 1 LIG1 -0.0127 14 C 6.9910 0.3415 2.4637 C.ar 1 LIG1 -0.0420 15 C 4.6245 0.4618 3.1165 C.ar 1 LIG1 -0.0571 16 C 5.2535 -0.7213 1.0875 C.ar 1 LIG1 -0.0571 17 C -0.7062 4.2520 -1.5616 C.ar 1 LIG1 -0.0554 18 C -0.8241 4.2542 0.8733 C.ar 1 LIG1 -0.0554 19 C -2.5880 1.4192 -1.9476 C.ar 1 LIG1 -0.0568 20 C -2.9394 1.0738 0.4399 C.ar 1 LIG1 -0.0568 21 C 5.9772 0.7726 3.3558 C.ar 1 LIG1 -0.0578 22 C 6.6051 -0.4098 1.3277 C.ar 1 LIG1 -0.0578 23 C 9.2803 -0.6512 2.8163 C.3 1 LIG1 -0.0560 24 C 9.0228 1.4762 1.4972 C.3 1 LIG1 -0.0560 25 C 8.7323 1.4877 3.9727 C.3 1 LIG1 -0.0560 26 C -0.7490 5.6595 -1.5655 C.ar 1 LIG1 -0.0431 27 C -0.8672 5.6620 0.8694 C.ar 1 LIG1 -0.0431 28 C -3.8858 0.9387 -2.2085 C.ar 1 LIG1 -0.0614 29 C -4.2375 0.5935 0.1788 C.ar 1 LIG1 -0.0614 30 C -0.8291 6.3654 -0.3499 C.ar 1 LIG1 0.0410 31 C -4.7108 0.5251 -1.1454 C.ar 1 LIG1 -0.0617 32 H -0.5798 -0.4657 -1.3637 H 1 LIG1 0.0439 33 H 1.0433 -0.3825 -1.9640 H 1 LIG1 0.0439 34 H 2.3724 1.6163 -1.6890 H 1 LIG1 0.0439 35 H 1.7325 3.0113 -0.8853 H 1 LIG1 0.0439 36 H 0.9673 -1.6782 0.1249 H 1 LIG1 0.0439 37 H 0.2640 -0.3410 0.9965 H 1 LIG1 0.0439 38 H 1.6594 1.7540 1.2851 H 1 LIG1 0.0439 39 H 3.2599 1.7750 0.5932 H 1 LIG1 0.0439 40 H -0.4874 1.7288 0.7130 H 1 LIG1 0.0562 41 H 2.1857 -0.2672 2.5552 H 1 LIG1 0.0476 42 H 2.7124 -1.7062 1.7182 H 1 LIG1 0.0476 43 H 3.8698 0.8027 3.8100 H 1 LIG1 0.0621 44 H 4.9825 -1.2945 0.2128 H 1 LIG1 0.0621 45 H -0.6437 3.7202 -2.4995 H 1 LIG1 0.0621 46 H -0.8570 3.7248 1.8143 H 1 LIG1 0.0621 47 H -1.9627 1.7328 -2.7704 H 1 LIG1 0.0621 48 H -2.5875 1.1247 1.4599 H 1 LIG1 0.0621 49 H 6.2074 1.3479 4.2387 H 1 LIG1 0.0621 50 H 7.3472 -0.7565 0.6244 H 1 LIG1 0.0621 51 H 10.3378 -0.4564 2.9985 H 1 LIG1 0.0238 52 H 8.9123 -1.2584 3.6442 H 1 LIG1 0.0238 53 H 9.2197 -1.2580 1.9128 H 1 LIG1 0.0238 54 H 10.0723 1.7369 1.6385 H 1 LIG1 0.0238 55 H 8.9553 0.9255 0.5589 H 1 LIG1 0.0238 56 H 8.4686 2.4071 1.3716 H 1 LIG1 0.0238 57 H 9.7943 1.6979 4.1047 H 1 LIG1 0.0238 58 H 8.2204 2.4502 3.9400 H 1 LIG1 0.0238 59 H 8.4010 0.9568 4.8660 H 1 LIG1 0.0238 60 H -0.7206 6.1963 -2.5024 H 1 LIG1 0.0632 61 H -0.9306 6.2013 1.8031 H 1 LIG1 0.0632 62 H -4.2482 0.8878 -3.2247 H 1 LIG1 0.0618 63 H -4.8707 0.2785 0.9951 H 1 LIG1 0.0618 64 H -5.7064 0.1570 -1.3453 H 1 LIG1 0.0618 @BOND 1 1 30 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 7 1 12 5 34 1 13 5 35 1 14 6 36 1 15 6 37 1 16 7 38 1 17 7 39 1 18 8 10 1 19 8 11 1 20 8 40 1 21 9 12 1 22 9 41 1 23 9 42 1 24 10 17 ar 25 10 18 ar 26 11 19 ar 27 11 20 ar 28 12 15 ar 29 12 16 ar 30 13 14 1 31 13 23 1 32 13 24 1 33 13 25 1 34 14 21 ar 35 14 22 ar 36 15 21 ar 37 15 43 1 38 16 22 ar 39 16 44 1 40 17 26 ar 41 17 45 1 42 18 27 ar 43 18 46 1 44 19 28 ar 45 19 47 1 46 20 29 ar 47 20 48 1 48 21 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 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C.3 1 LIG1 0.0790 18 H -0.5132 -2.1138 1.9397 H 1 LIG1 0.0662 19 H 1.3923 -1.0996 0.9218 H 1 LIG1 0.0724 20 H 1.1034 -0.2205 2.4230 H 1 LIG1 0.0724 21 H -1.8839 -0.2591 -0.0616 H 1 LIG1 0.0725 22 H -0.6805 -1.4198 -0.6017 H 1 LIG1 0.0725 23 H 3.1598 0.3033 1.5053 H 1 LIG1 0.0655 24 H -1.5509 0.4931 2.1513 H 1 LIG1 0.2101 25 H 2.5583 4.4363 -1.1845 H 1 LIG1 0.0655 26 H 5.0735 1.7528 1.0124 H 1 LIG1 0.0619 27 H 4.7727 3.8204 -0.3332 H 1 LIG1 0.0619 28 H -1.0085 4.2271 -1.8180 H 1 LIG1 0.0660 29 H 0.3032 5.0552 -0.9880 H 1 LIG1 0.0660 30 H 0.6206 4.1276 -2.4747 H 1 LIG1 0.0660 31 H -4.5743 -3.8833 -1.2844 H 1 LIG1 0.1482 32 H -3.8696 -4.0028 0.3434 H 1 LIG1 0.1482 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 24 1 5 3 9 1 6 3 16 1 7 4 11 1 8 4 17 1 9 5 16 2 10 6 16 am 11 6 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 18 1 16 8 19 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 13 ar 23 12 14 ar 24 12 23 1 25 13 15 ar 26 13 25 1 27 14 15 ar 28 14 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE METHOCARBAMOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6676 0.7029 0.6408 O.3 1 LIG1 -0.4856 2 O -0.0221 -2.5871 1.9800 O.3 1 LIG1 -0.3850 3 O -2.4642 -1.8807 0.3133 O.3 1 LIG1 -0.4478 4 O 0.0152 3.1215 -0.2633 O.3 1 LIG1 -0.4915 5 O -2.9857 -2.2730 -1.8764 O.2 1 LIG1 -0.2267 6 N -4.5667 -2.3385 -0.1764 N.am 1 LIG1 -0.2950 7 C -0.3407 -1.3629 1.3491 C.3 1 LIG1 0.1231 8 C 0.9730 -0.6067 1.1009 C.3 1 LIG1 0.1188 9 C -1.0880 -1.6661 0.0408 C.3 1 LIG1 0.1231 10 C 1.7081 1.5556 0.3339 C.ar 1 LIG1 0.1620 11 C 1.3612 2.8404 -0.1459 C.ar 1 LIG1 0.1615 12 C 3.0759 1.2091 0.4757 C.ar 1 LIG1 -0.0163 13 C 2.3870 3.7617 -0.4780 C.ar 1 LIG1 -0.0163 14 C 4.0847 2.1310 0.1431 C.ar 1 LIG1 -0.0581 15 C 3.7404 3.4069 -0.3336 C.ar 1 LIG1 -0.0581 16 C -3.3005 -2.1721 -0.6915 C.2 1 LIG1 0.3977 17 C -0.3668 4.4014 -0.7453 C.3 1 LIG1 0.0790 18 H -0.9692 -0.7727 2.0175 H 1 LIG1 0.0662 19 H 1.5816 -1.1426 0.3702 H 1 LIG1 0.0724 20 H 1.5393 -0.5387 2.0315 H 1 LIG1 0.0724 21 H -1.0094 -0.8122 -0.6337 H 1 LIG1 0.0725 22 H -0.6489 -2.5234 -0.4719 H 1 LIG1 0.0725 23 H 3.3798 0.2396 0.8393 H 1 LIG1 0.0655 24 H 0.3883 -2.4005 2.8106 H 1 LIG1 0.2101 25 H 2.1617 4.7505 -0.8470 H 1 LIG1 0.0655 26 H 5.1239 1.8584 0.2544 H 1 LIG1 0.0619 27 H 4.5148 4.1153 -0.5891 H 1 LIG1 0.0619 28 H -1.4545 4.4620 -0.7795 H 1 LIG1 0.0660 29 H -0.0134 5.1971 -0.0882 H 1 LIG1 0.0660 30 H 0.0043 4.5742 -1.7564 H 1 LIG1 0.0660 31 H -5.3157 -2.5646 -0.8140 H 1 LIG1 0.1482 32 H -4.6962 -2.2306 0.8186 H 1 LIG1 0.1482 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 24 1 5 3 9 1 6 3 16 1 7 4 11 1 8 4 17 1 9 5 16 2 10 6 16 am 11 6 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 18 1 16 8 19 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 13 ar 23 12 14 ar 24 12 23 1 25 13 15 ar 26 13 25 1 27 14 15 ar 28 14 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE PHENPROCOUMON 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.1221 0.4553 -0.2561 O.2 1 LIG1 -0.4245 2 O -0.9736 -1.7387 -0.8511 O.3 1 LIG1 -0.4797 3 O 2.8788 0.6617 0.5245 O.2 1 LIG1 -0.2866 4 C 1.8989 -1.9080 -0.3572 C.3 1 LIG1 0.0193 5 C 2.9120 -1.7553 -1.5200 C.3 1 LIG1 -0.0447 6 C 1.0138 -0.6609 -0.1730 C.ar 1 LIG1 0.0871 7 C 2.4744 -2.4386 0.9593 C.ar 1 LIG1 -0.0396 8 C 1.6701 0.5885 0.3015 C.ar 1 LIG1 0.2000 9 C -0.3219 -0.6500 -0.4198 C.ar 1 LIG1 0.2920 10 C 3.5898 -3.0711 -1.9315 C.3 1 LIG1 -0.0644 11 C 0.7865 1.7613 0.4908 C.ar 1 LIG1 0.0645 12 C 3.8095 -2.1881 1.3549 C.ar 1 LIG1 -0.0580 13 C 1.6388 -3.1924 1.8132 C.ar 1 LIG1 -0.0580 14 C -0.5883 1.6351 0.1993 C.ar 1 LIG1 0.1426 15 C 1.2960 2.9950 0.9561 C.ar 1 LIG1 -0.0474 16 C 4.2980 -2.6883 2.5774 C.ar 1 LIG1 -0.0615 17 C 2.1270 -3.6929 3.0356 C.ar 1 LIG1 -0.0615 18 C -1.4451 2.7404 0.3740 C.ar 1 LIG1 -0.0185 19 C 3.4578 -3.4419 3.4181 C.ar 1 LIG1 -0.0617 20 C 0.4349 4.0957 1.1287 C.ar 1 LIG1 -0.0609 21 C -0.9363 3.9686 0.8376 C.ar 1 LIG1 -0.0582 22 H 1.2501 -2.7171 -0.6897 H 1 LIG1 0.0400 23 H 3.6778 -1.0170 -1.2854 H 1 LIG1 0.0272 24 H 2.3862 -1.3618 -2.3909 H 1 LIG1 0.0272 25 H 2.8530 -3.8188 -2.2260 H 1 LIG1 0.0230 26 H 4.2556 -2.9122 -2.7800 H 1 LIG1 0.0230 27 H 4.1864 -3.4910 -1.1220 H 1 LIG1 0.0230 28 H 4.4715 -1.6069 0.7314 H 1 LIG1 0.0620 29 H 0.6141 -3.3888 1.5331 H 1 LIG1 0.0620 30 H 2.3463 3.1075 1.1840 H 1 LIG1 0.0626 31 H 5.3186 -2.4913 2.8709 H 1 LIG1 0.0618 32 H 1.4794 -4.2685 3.6804 H 1 LIG1 0.0618 33 H -2.4976 2.6451 0.1509 H 1 LIG1 0.0654 34 H 3.8328 -3.8246 4.3558 H 1 LIG1 0.0618 35 H 0.8266 5.0373 1.4845 H 1 LIG1 0.0618 36 H -1.5976 4.8123 0.9697 H 1 LIG1 0.0619 37 H -0.3430 -2.4369 -0.9345 H 1 LIG1 0.2953 @BOND 1 1 9 ar 2 1 14 ar 3 2 9 1 4 2 37 1 5 3 8 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 22 1 10 5 10 1 11 5 23 1 12 5 24 1 13 6 8 ar 14 6 9 ar 15 7 12 ar 16 7 13 ar 17 8 11 ar 18 10 25 1 19 10 26 1 20 10 27 1 21 11 14 ar 22 11 15 ar 23 12 16 ar 24 12 28 1 25 13 17 ar 26 13 29 1 27 14 18 ar 28 15 20 ar 29 15 30 1 30 16 19 ar 31 16 31 1 32 17 19 ar 33 17 32 1 34 18 21 ar 35 18 33 1 36 19 34 1 37 20 21 ar 38 20 35 1 39 21 36 1 @MOLECULE PHENPROCOUMON 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3396 1.1561 1.9248 O.2 1 LIG1 -0.4245 2 O 0.8012 -0.9505 2.6611 O.3 1 LIG1 -0.4797 3 O 1.0780 0.1056 -1.9518 O.2 1 LIG1 -0.2866 4 C 1.3690 -1.9979 -0.0083 C.3 1 LIG1 0.0193 5 C 0.2195 -3.0011 0.2601 C.3 1 LIG1 -0.0447 6 C 0.9663 -0.5539 0.3442 C.ar 1 LIG1 0.0871 7 C 2.7315 -2.3811 0.5746 C.ar 1 LIG1 -0.0396 8 C 0.8539 0.4149 -0.7805 C.ar 1 LIG1 0.2000 9 C 0.7080 -0.1291 1.6078 C.ar 1 LIG1 0.2920 10 C 0.4627 -4.3999 -0.3271 C.3 1 LIG1 -0.0644 11 C 0.4544 1.7940 -0.4179 C.ar 1 LIG1 0.0645 12 C 2.8620 -3.1745 1.7392 C.ar 1 LIG1 -0.0580 13 C 3.8992 -1.9109 -0.0662 C.ar 1 LIG1 -0.0580 14 C 0.2126 2.1019 0.9379 C.ar 1 LIG1 0.1426 15 C 0.3127 2.7984 -1.4025 C.ar 1 LIG1 -0.0474 16 C 4.1367 -3.4931 2.2462 C.ar 1 LIG1 -0.0615 17 C 5.1737 -2.2291 0.4409 C.ar 1 LIG1 -0.0615 18 C -0.1688 3.4091 1.3016 C.ar 1 LIG1 -0.0185 19 C 5.2932 -3.0214 1.5978 C.ar 1 LIG1 -0.0617 20 C -0.0686 4.1025 -1.0328 C.ar 1 LIG1 -0.0609 21 C -0.3095 4.4082 0.3198 C.ar 1 LIG1 -0.0582 22 H 1.5273 -2.0684 -1.0841 H 1 LIG1 0.0400 23 H 0.0077 -3.0882 1.3250 H 1 LIG1 0.0272 24 H -0.6949 -2.6073 -0.1855 H 1 LIG1 0.0272 25 H -0.3964 -5.0468 -0.1490 H 1 LIG1 0.0230 26 H 0.6212 -4.3519 -1.4047 H 1 LIG1 0.0230 27 H 1.3330 -4.8825 0.1166 H 1 LIG1 0.0230 28 H 1.9935 -3.5497 2.2582 H 1 LIG1 0.0620 29 H 3.8200 -1.2989 -0.9531 H 1 LIG1 0.0620 30 H 0.4942 2.5788 -2.4449 H 1 LIG1 0.0626 31 H 4.2270 -4.1004 3.1349 H 1 LIG1 0.0618 32 H 6.0596 -1.8643 -0.0577 H 1 LIG1 0.0618 33 H -0.3540 3.6459 2.3391 H 1 LIG1 0.0654 34 H 6.2703 -3.2659 1.9877 H 1 LIG1 0.0618 35 H -0.1761 4.8681 -1.7872 H 1 LIG1 0.0618 36 H -0.6020 5.4083 0.6043 H 1 LIG1 0.0619 37 H 1.0899 -1.7906 2.3391 H 1 LIG1 0.2953 @BOND 1 1 9 ar 2 1 14 ar 3 2 9 1 4 2 37 1 5 3 8 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 22 1 10 5 10 1 11 5 23 1 12 5 24 1 13 6 8 ar 14 6 9 ar 15 7 12 ar 16 7 13 ar 17 8 11 ar 18 10 25 1 19 10 26 1 20 10 27 1 21 11 14 ar 22 11 15 ar 23 12 16 ar 24 12 28 1 25 13 17 ar 26 13 29 1 27 14 18 ar 28 15 20 ar 29 15 30 1 30 16 19 ar 31 16 31 1 32 17 19 ar 33 17 32 1 34 18 21 ar 35 18 33 1 36 19 34 1 37 20 21 ar 38 20 35 1 39 21 36 1 @MOLECULE CHLORMEZANONE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.4366 1.5526 -6.2512 Cl 1 LIG1 -0.0835 2 S -0.3022 1.2762 0.0242 S.O2 1 LIG1 -0.0073 3 O -0.8455 -0.0894 -0.0261 O.2 1 LIG1 -0.1722 4 O 1.1536 1.4889 0.0038 O.2 1 LIG1 -0.1722 5 O -1.4268 5.5189 0.3308 O.2 1 LIG1 -0.2755 6 N -1.3841 3.6797 -0.9908 N.am 1 LIG1 -0.2790 7 C -1.0696 2.2722 -1.3368 C.3 1 LIG1 0.1693 8 C -0.9891 2.1254 1.4794 C.3 1 LIG1 0.0764 9 C -0.5704 3.5914 1.3957 C.3 1 LIG1 0.0436 10 C -0.1869 2.1111 -2.5728 C.ar 1 LIG1 -0.0057 11 C -1.1601 4.3255 0.1844 C.2 1 LIG1 0.2185 12 C -2.0670 4.4112 -2.0670 C.3 1 LIG1 0.0052 13 C -0.3933 1.0138 -3.4365 C.ar 1 LIG1 -0.0538 14 C 0.8503 3.0289 -2.8565 C.ar 1 LIG1 -0.0538 15 C 0.4171 0.8417 -4.5753 C.ar 1 LIG1 -0.0430 16 C 1.6604 2.8566 -3.9953 C.ar 1 LIG1 -0.0430 17 C 1.4435 1.7638 -4.8562 C.ar 1 LIG1 0.0410 18 H -2.0291 1.7935 -1.5375 H 1 LIG1 0.0797 19 H -2.0733 2.0089 1.4807 H 1 LIG1 0.0505 20 H -0.5924 1.6490 2.3757 H 1 LIG1 0.0505 21 H -0.8919 4.1043 2.3030 H 1 LIG1 0.0374 22 H 0.5158 3.6808 1.3642 H 1 LIG1 0.0374 23 H -2.9913 4.8669 -1.7079 H 1 LIG1 0.0429 24 H -1.4256 5.2036 -2.4555 H 1 LIG1 0.0429 25 H -2.3386 3.7678 -2.9048 H 1 LIG1 0.0429 26 H -1.1741 0.2970 -3.2275 H 1 LIG1 0.0622 27 H 1.0341 3.8665 -2.1997 H 1 LIG1 0.0622 28 H 0.2515 0.0002 -5.2318 H 1 LIG1 0.0632 29 H 2.4504 3.5626 -4.2056 H 1 LIG1 0.0632 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 7 1 6 5 11 2 7 6 7 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 11 1 16 9 21 1 17 9 22 1 18 10 13 ar 19 10 14 ar 20 12 23 1 21 12 24 1 22 12 25 1 23 13 15 ar 24 13 26 1 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 17 ar 30 16 29 1 @MOLECULE CHLORMEZANONE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.7645 1.1335 -6.5922 Cl 1 LIG1 -0.0835 2 S -0.0677 1.4563 0.0425 S.O2 1 LIG1 -0.0073 3 O -0.9146 0.3969 -0.5264 O.2 1 LIG1 -0.1722 4 O 1.3351 1.1660 0.3753 O.2 1 LIG1 -0.1722 5 O -3.0264 4.5150 0.3306 O.2 1 LIG1 -0.2755 6 N -1.3760 3.6771 -0.9974 N.am 1 LIG1 -0.2790 7 C -0.0927 2.9409 -1.0852 C.3 1 LIG1 0.1693 8 C -0.9062 2.0835 1.5581 C.3 1 LIG1 0.0764 9 C -1.1482 3.5924 1.4678 C.3 1 LIG1 0.0436 10 C 0.3556 2.4845 -2.4762 C.ar 1 LIG1 -0.0057 11 C -1.9374 3.9551 0.2042 C.2 1 LIG1 0.2185 12 C -1.9776 4.2138 -2.2272 C.3 1 LIG1 0.0052 13 C -0.4695 1.6694 -3.2849 C.ar 1 LIG1 -0.0538 14 C 1.6266 2.8670 -2.9591 C.ar 1 LIG1 -0.0538 15 C -0.0351 1.2526 -4.5577 C.ar 1 LIG1 -0.0430 16 C 2.0618 2.4503 -4.2321 C.ar 1 LIG1 -0.0430 17 C 1.2310 1.6436 -5.0327 C.ar 1 LIG1 0.0410 18 H 0.6722 3.6188 -0.7039 H 1 LIG1 0.0797 19 H -1.8510 1.5496 1.6654 H 1 LIG1 0.0505 20 H -0.2902 1.8321 2.4213 H 1 LIG1 0.0505 21 H -1.6975 3.9290 2.3479 H 1 LIG1 0.0374 22 H -0.2019 4.1344 1.4727 H 1 LIG1 0.0374 23 H -2.5700 5.1129 -2.0504 H 1 LIG1 0.0429 24 H -1.2210 4.4999 -2.9579 H 1 LIG1 0.0429 25 H -2.6347 3.4723 -2.6819 H 1 LIG1 0.0429 26 H -1.4418 1.3595 -2.9311 H 1 LIG1 0.0622 27 H 2.2777 3.4827 -2.3559 H 1 LIG1 0.0622 28 H -0.6741 0.6313 -5.1679 H 1 LIG1 0.0632 29 H 3.0349 2.7495 -4.5929 H 1 LIG1 0.0632 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 7 1 6 5 11 2 7 6 7 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 11 1 16 9 21 1 17 9 22 1 18 10 13 ar 19 10 14 ar 20 12 23 1 21 12 24 1 22 12 25 1 23 13 15 ar 24 13 26 1 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 17 ar 30 16 29 1 @MOLECULE TRIMEPRAZINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1757 1.5699 -0.0861 N.pl3 1 LIG1 -0.2980 2 S 2.4381 0.0795 1.3838 S.3 1 LIG1 -0.0857 3 H -1.7980 1.2232 1.7583 H 1 LIG1 0.0326 4 C -0.0031 0.1769 0.0454 C.ar 1 LIG1 0.0479 5 C 1.4255 2.2235 -0.0782 C.ar 1 LIG1 0.0479 6 C 2.5418 1.6470 0.5780 C.ar 1 LIG1 0.0341 7 C 0.9633 -0.6192 0.7093 C.ar 1 LIG1 0.0341 8 C -1.0156 2.4076 0.1421 C.3 1 LIG1 0.0211 9 C -1.6097 2.2777 1.5653 C.3 1 LIG1 -0.0150 10 C -2.9521 3.0412 1.6314 C.3 1 LIG1 0.0023 11 N -3.6917 2.8131 2.8740 N.3 1 LIG1 -0.3080 12 C 1.6008 3.4668 -0.7356 C.ar 1 LIG1 -0.0393 13 C -1.1617 -0.4582 -0.4679 C.ar 1 LIG1 -0.0393 14 C 0.7608 -2.0050 0.8685 C.ar 1 LIG1 -0.0462 15 C 3.7795 2.3207 0.6101 C.ar 1 LIG1 -0.0462 16 C -0.6271 2.7927 2.6346 C.3 1 LIG1 -0.0598 17 C -4.7536 3.8045 2.9846 C.3 1 LIG1 -0.0130 18 C -4.2992 1.4868 2.9020 C.3 1 LIG1 -0.0130 19 C 2.8405 4.1329 -0.7097 C.ar 1 LIG1 -0.0599 20 C -1.3571 -1.8435 -0.3136 C.ar 1 LIG1 -0.0599 21 C -0.3967 -2.6187 0.3584 C.ar 1 LIG1 -0.0606 22 C 3.9304 3.5636 -0.0295 C.ar 1 LIG1 -0.0606 23 H -0.8087 3.4629 -0.0224 H 1 LIG1 0.0471 24 H -1.7715 2.1649 -0.6035 H 1 LIG1 0.0471 25 H -2.7405 4.1069 1.5304 H 1 LIG1 0.0429 26 H -3.5847 2.7740 0.7832 H 1 LIG1 0.0429 27 H 0.7915 3.9226 -1.2857 H 1 LIG1 0.0636 28 H -1.9168 0.1029 -0.9961 H 1 LIG1 0.0636 29 H 1.4986 -2.6030 1.3831 H 1 LIG1 0.0629 30 H 4.6219 1.8789 1.1219 H 1 LIG1 0.0629 31 H -1.0494 2.7090 3.6361 H 1 LIG1 0.0233 32 H 0.2998 2.2197 2.6330 H 1 LIG1 0.0233 33 H -0.3720 3.8394 2.4676 H 1 LIG1 0.0233 34 H -5.3142 3.6657 3.9098 H 1 LIG1 0.0391 35 H -4.3381 4.8127 3.0020 H 1 LIG1 0.0391 36 H -5.4513 3.7367 2.1485 H 1 LIG1 0.0391 37 H -4.8870 1.3578 3.8116 H 1 LIG1 0.0391 38 H -4.9601 1.3328 2.0478 H 1 LIG1 0.0391 39 H -3.5459 0.7001 2.8977 H 1 LIG1 0.0391 40 H 2.9548 5.0806 -1.2151 H 1 LIG1 0.0618 41 H -2.2458 -2.3109 -0.7116 H 1 LIG1 0.0618 42 H -0.5456 -3.6815 0.4803 H 1 LIG1 0.0618 43 H 4.8823 4.0735 -0.0065 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 2 6 1 5 2 7 1 6 3 9 1 7 4 7 ar 8 4 13 ar 9 5 6 ar 10 5 12 ar 11 6 15 ar 12 7 14 ar 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 16 1 18 10 11 1 19 10 25 1 20 10 26 1 21 11 17 1 22 11 18 1 23 12 19 ar 24 12 27 1 25 13 20 ar 26 13 28 1 27 14 21 ar 28 14 29 1 29 15 22 ar 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 42 1 45 22 43 1 @MOLECULE TRIMEPRAZINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0801 1.3390 -0.1191 N.pl3 1 LIG1 -0.2980 2 S 2.6722 0.4306 1.2769 S.3 1 LIG1 -0.0857 3 H -0.8266 3.1542 1.7228 H 1 LIG1 0.0326 4 C 0.3190 -0.0511 -0.1335 C.ar 1 LIG1 0.0479 5 C 1.0826 2.3247 -0.0056 C.ar 1 LIG1 0.0479 6 C 2.3184 2.0327 0.6237 C.ar 1 LIG1 0.0341 7 C 1.4705 -0.5950 0.4887 C.ar 1 LIG1 0.0341 8 C -1.3056 1.7763 0.1291 C.3 1 LIG1 0.0211 9 C -1.5413 2.3491 1.5487 C.3 1 LIG1 -0.0150 10 C -2.9548 2.9682 1.6199 C.3 1 LIG1 0.0023 11 N -3.1204 3.8084 2.8079 N.3 1 LIG1 -0.3080 12 C 0.8732 3.6351 -0.5038 C.ar 1 LIG1 -0.0393 13 C -0.5775 -0.9382 -0.7803 C.ar 1 LIG1 -0.0393 14 C 1.6877 -1.9877 0.4996 C.ar 1 LIG1 -0.0462 15 C 3.3029 3.0316 0.7641 C.ar 1 LIG1 -0.0462 16 C -1.3196 1.2729 2.6288 C.3 1 LIG1 -0.0598 17 C -3.7528 5.0734 2.4563 C.3 1 LIG1 -0.0130 18 C -3.9554 3.1399 3.7994 C.3 1 LIG1 -0.0130 19 C 1.8615 4.6281 -0.3683 C.ar 1 LIG1 -0.0599 20 C -0.3531 -2.3277 -0.7758 C.ar 1 LIG1 -0.0599 21 C 0.7770 -2.8553 -0.1283 C.ar 1 LIG1 -0.0606 22 C 3.0774 4.3281 0.2692 C.ar 1 LIG1 -0.0606 23 H -1.5856 2.5096 -0.6260 H 1 LIG1 0.0471 24 H -2.0188 0.9661 -0.0068 H 1 LIG1 0.0471 25 H -3.0881 3.5833 0.7283 H 1 LIG1 0.0429 26 H -3.7259 2.1980 1.5611 H 1 LIG1 0.0429 27 H -0.0447 3.9004 -1.0048 H 1 LIG1 0.0636 28 H -1.4439 -0.5663 -1.3060 H 1 LIG1 0.0636 29 H 2.5625 -2.3942 0.9858 H 1 LIG1 0.0629 30 H 4.2388 2.8027 1.2525 H 1 LIG1 0.0629 31 H -1.4007 1.6928 3.6306 H 1 LIG1 0.0233 32 H -2.0451 0.4641 2.5396 H 1 LIG1 0.0233 33 H -0.3240 0.8358 2.5594 H 1 LIG1 0.0233 34 H -3.8735 5.7013 3.3398 H 1 LIG1 0.0391 35 H -3.1367 5.6238 1.7442 H 1 LIG1 0.0391 36 H -4.7360 4.9169 2.0099 H 1 LIG1 0.0391 37 H -4.0392 3.7494 4.6999 H 1 LIG1 0.0391 38 H -4.9613 2.9625 3.4157 H 1 LIG1 0.0391 39 H -3.5349 2.1787 4.0921 H 1 LIG1 0.0391 40 H 1.6849 5.6214 -0.7541 H 1 LIG1 0.0618 41 H -1.0483 -2.9884 -1.2726 H 1 LIG1 0.0618 42 H 0.9507 -3.9214 -0.1220 H 1 LIG1 0.0618 43 H 3.8362 5.0892 0.3767 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 2 6 1 5 2 7 1 6 3 9 1 7 4 7 ar 8 4 13 ar 9 5 6 ar 10 5 12 ar 11 6 15 ar 12 7 14 ar 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 16 1 18 10 11 1 19 10 25 1 20 10 26 1 21 11 17 1 22 11 18 1 23 12 19 ar 24 12 27 1 25 13 20 ar 26 13 28 1 27 14 21 ar 28 14 29 1 29 15 22 ar 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 42 1 45 22 43 1 @MOLECULE HALOTHANE 8 7 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR 0.2724 1.3493 2.9750 Br 1 LIG1 -0.0614 2 CL -0.7235 3.8166 1.3670 Cl 1 LIG1 -0.1001 3 F -0.5079 1.9763 -1.0114 F 1 LIG1 -0.1682 4 F 1.3692 2.0107 0.0803 F 1 LIG1 -0.1682 5 F 0.1453 0.2179 0.0666 F 1 LIG1 -0.1682 6 C 0.1184 1.5501 0.0852 C.3 1 LIG1 0.4154 7 C -0.6295 2.0352 1.3362 C.3 1 LIG1 0.1831 8 H -1.6510 1.6550 1.3428 H 1 LIG1 0.0676 @BOND 1 1 7 1 2 2 7 1 3 3 6 1 4 4 6 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE HALOTHANE 8 7 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR -0.9884 1.1295 2.6919 Br 1 LIG1 -0.0614 2 CL -0.2585 3.8920 1.4668 Cl 1 LIG1 -0.1001 3 F -0.9559 1.6141 -0.4361 F 1 LIG1 -0.1682 4 F 1.1083 2.2504 -0.6609 F 1 LIG1 -0.1682 5 F 0.6644 0.3043 0.1734 F 1 LIG1 -0.1682 6 C 0.2591 1.5722 0.1106 C.3 1 LIG1 0.4154 7 C 0.2361 2.1787 1.5217 C.3 1 LIG1 0.1831 8 H 1.2286 2.1405 1.9708 H 1 LIG1 0.0676 @BOND 1 1 7 1 2 2 7 1 3 3 6 1 4 4 6 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE CHLORMEZANONE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.3294 -0.4027 -6.2630 Cl 1 LIG1 -0.0835 2 S 0.1081 1.9953 0.0390 S.O2 1 LIG1 -0.0073 3 O 0.6842 0.6418 0.0036 O.2 1 LIG1 -0.1722 4 O 0.9916 3.1704 0.0087 O.2 1 LIG1 -0.1722 5 O -4.1013 0.7432 0.3079 O.2 1 LIG1 -0.2755 6 N -2.5021 1.6816 -0.9933 N.am 1 LIG1 -0.2790 7 C -1.1349 2.1502 -1.3263 C.3 1 LIG1 0.1693 8 C -0.9819 2.1207 1.4906 C.3 1 LIG1 0.0764 9 C -2.0153 1.0013 1.3869 C.3 1 LIG1 0.0436 10 C -0.5317 1.4971 -2.5681 C.ar 1 LIG1 -0.0057 11 C -2.9428 1.1386 0.1726 C.2 1 LIG1 0.2185 12 C -3.4768 1.8980 -2.0717 C.3 1 LIG1 0.0052 13 C 0.3019 2.2560 -3.4176 C.ar 1 LIG1 -0.0538 14 C -0.7738 0.1376 -2.8712 C.ar 1 LIG1 -0.0538 15 C 0.8765 1.6690 -4.5615 C.ar 1 LIG1 -0.0430 16 C -0.1993 -0.4491 -4.0151 C.ar 1 LIG1 -0.0430 17 C 0.6251 0.3165 -4.8617 C.ar 1 LIG1 0.0410 18 H -1.2248 3.2213 -1.5131 H 1 LIG1 0.0797 19 H -0.3731 2.0180 2.3886 H 1 LIG1 0.0505 20 H -1.4467 3.1070 1.5026 H 1 LIG1 0.0505 21 H -1.5260 0.0278 1.3452 H 1 LIG1 0.0374 22 H -2.6251 0.9970 2.2912 H 1 LIG1 0.0374 23 H -4.3489 2.4451 -1.7097 H 1 LIG1 0.0429 24 H -3.0646 2.4760 -2.8998 H 1 LIG1 0.0429 25 H -3.8174 0.9431 -2.4746 H 1 LIG1 0.0429 26 H 0.5063 3.2930 -3.1938 H 1 LIG1 0.0622 27 H -1.3964 -0.4641 -2.2255 H 1 LIG1 0.0622 28 H 1.5120 2.2572 -5.2070 H 1 LIG1 0.0632 29 H -0.3897 -1.4882 -4.2403 H 1 LIG1 0.0632 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 7 1 6 5 11 2 7 6 7 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 11 1 16 9 21 1 17 9 22 1 18 10 13 ar 19 10 14 ar 20 12 23 1 21 12 24 1 22 12 25 1 23 13 15 ar 24 13 26 1 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 17 ar 30 16 29 1 @MOLECULE CHLORMEZANONE 29 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.3301 0.3986 -6.6012 Cl 1 LIG1 -0.0835 2 S 0.0809 1.7040 0.0483 S.O2 1 LIG1 -0.0073 3 O 1.0617 0.6563 0.3697 O.2 1 LIG1 -0.1722 4 O 0.5418 2.9874 -0.5028 O.2 1 LIG1 -0.1722 5 O -4.0744 2.6209 0.3388 O.2 1 LIG1 -0.2755 6 N -2.4938 1.6704 -0.9981 N.am 1 LIG1 -0.2790 7 C -1.1947 0.9633 -1.0922 C.3 1 LIG1 0.1693 8 C -0.8958 2.0704 1.5665 C.3 1 LIG1 0.0764 9 C -2.3080 1.4883 1.4653 C.3 1 LIG1 0.0436 10 C -0.5679 0.8383 -2.4835 C.ar 1 LIG1 -0.0057 11 C -3.0272 1.9876 0.2065 C.2 1 LIG1 0.2185 12 C -3.2631 1.9183 -2.2266 C.3 1 LIG1 0.0052 13 C -0.3033 1.9785 -3.2768 C.ar 1 LIG1 -0.0538 14 C -0.2276 -0.4385 -2.9824 C.ar 1 LIG1 -0.0538 15 C 0.2822 1.8431 -4.5501 C.ar 1 LIG1 -0.0430 16 C 0.3582 -0.5746 -4.2559 C.ar 1 LIG1 -0.0430 17 C 0.6126 0.5659 -5.0411 C.ar 1 LIG1 0.0410 18 H -1.3729 -0.0482 -0.7245 H 1 LIG1 0.0797 19 H -0.3612 1.6658 2.4258 H 1 LIG1 0.0505 20 H -0.9355 3.1535 1.6880 H 1 LIG1 0.0505 21 H -2.2747 0.3983 1.4560 H 1 LIG1 0.0374 22 H -2.8843 1.7687 2.3479 H 1 LIG1 0.0374 23 H -4.3397 1.9503 -2.0518 H 1 LIG1 0.0429 24 H -2.9740 2.8721 -2.6681 H 1 LIG1 0.0429 25 H -3.1093 1.1335 -2.9672 H 1 LIG1 0.0429 26 H -0.5488 2.9645 -2.9105 H 1 LIG1 0.0622 27 H -0.4130 -1.3233 -2.3912 H 1 LIG1 0.0622 28 H 0.4786 2.7207 -5.1483 H 1 LIG1 0.0632 29 H 0.6133 -1.5556 -4.6290 H 1 LIG1 0.0632 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 7 1 6 5 11 2 7 6 7 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 11 1 16 9 21 1 17 9 22 1 18 10 13 ar 19 10 14 ar 20 12 23 1 21 12 24 1 22 12 25 1 23 13 15 ar 24 13 26 1 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 17 ar 30 16 29 1 @MOLECULE SULFINPYRAZONE 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1129 0.9580 0.0763 S.O 1 LIG1 0.0538 2 O 4.0287 3.2116 3.3436 O.2 1 LIG1 -0.2729 3 O 4.9463 0.8333 -0.5652 O.2 1 LIG1 -0.2729 4 O 0.2420 -0.5470 0.3203 O.2 1 LIG1 -0.2521 5 N 5.7241 1.8428 2.6296 N.am 1 LIG1 -0.1804 6 N 5.9898 1.1099 1.4563 N.am 1 LIG1 -0.1804 7 C 3.9519 2.2796 1.1099 C.3 1 LIG1 0.1164 8 C 2.5229 1.6966 1.1716 C.3 1 LIG1 -0.0216 9 C 4.5641 2.5016 2.4921 C.2 1 LIG1 0.2487 10 C 5.0108 1.3196 0.5637 C.2 1 LIG1 0.2487 11 C 1.8280 1.6095 -0.1961 C.3 1 LIG1 0.0291 12 C 6.4149 1.6396 3.8583 C.ar 1 LIG1 0.0566 13 C 7.2376 0.4777 1.1873 C.ar 1 LIG1 0.0566 14 C 6.6812 0.3316 4.3228 C.ar 1 LIG1 -0.0386 15 C 7.2716 -0.8375 0.6714 C.ar 1 LIG1 -0.0386 16 C 6.8562 2.7484 4.6148 C.ar 1 LIG1 -0.0386 17 C 8.4517 1.1512 1.4518 C.ar 1 LIG1 -0.0386 18 C -0.4211 1.1482 -1.6546 C.ar 1 LIG1 0.0388 19 C 7.3799 0.1360 5.5297 C.ar 1 LIG1 -0.0599 20 C 8.5049 -1.4696 0.4210 C.ar 1 LIG1 -0.0599 21 C 7.5540 2.5507 5.8221 C.ar 1 LIG1 -0.0599 22 C 9.6839 0.5171 1.2015 C.ar 1 LIG1 -0.0599 23 C 7.8163 1.2451 6.2794 C.ar 1 LIG1 -0.0616 24 C 9.7109 -0.7928 0.6861 C.ar 1 LIG1 -0.0616 25 C -0.0700 0.1729 -2.6088 C.ar 1 LIG1 -0.0459 26 C -1.1802 2.2759 -2.0222 C.ar 1 LIG1 -0.0459 27 C -0.4838 0.3306 -3.9461 C.ar 1 LIG1 -0.0606 28 C -1.5915 2.4287 -3.3610 C.ar 1 LIG1 -0.0606 29 C -1.2435 1.4572 -4.3214 C.ar 1 LIG1 -0.0617 30 H 3.9740 3.2172 0.5536 H 1 LIG1 0.0491 31 H 1.9126 2.3119 1.8344 H 1 LIG1 0.0286 32 H 2.5480 0.7038 1.6246 H 1 LIG1 0.0286 33 H 2.3568 0.9378 -0.8715 H 1 LIG1 0.0405 34 H 1.7758 2.5892 -0.6719 H 1 LIG1 0.0405 35 H 6.3494 -0.5268 3.7570 H 1 LIG1 0.0637 36 H 6.3521 -1.3678 0.4701 H 1 LIG1 0.0637 37 H 6.6643 3.7541 4.2698 H 1 LIG1 0.0637 38 H 8.4433 2.1570 1.8457 H 1 LIG1 0.0637 39 H 7.5809 -0.8656 5.8803 H 1 LIG1 0.0618 40 H 8.5254 -2.4750 0.0269 H 1 LIG1 0.0618 41 H 7.8895 3.4015 6.3966 H 1 LIG1 0.0618 42 H 10.6089 1.0363 1.4053 H 1 LIG1 0.0618 43 H 8.3522 1.0943 7.2050 H 1 LIG1 0.0618 44 H 10.6564 -1.2786 0.4945 H 1 LIG1 0.0618 45 H 0.5129 -0.6894 -2.3198 H 1 LIG1 0.0629 46 H -1.4454 3.0198 -1.2853 H 1 LIG1 0.0629 47 H -0.2187 -0.4123 -4.6840 H 1 LIG1 0.0618 48 H -2.1737 3.2907 -3.6517 H 1 LIG1 0.0618 49 H -1.5599 1.5761 -5.3473 H 1 LIG1 0.0618 @BOND 1 1 4 2 2 1 11 1 3 1 18 1 4 2 9 2 5 3 10 2 6 5 6 1 7 5 9 am 8 5 12 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 30 1 15 8 11 1 16 8 31 1 17 8 32 1 18 11 33 1 19 11 34 1 20 12 14 ar 21 12 16 ar 22 13 15 ar 23 13 17 ar 24 14 19 ar 25 14 35 1 26 15 20 ar 27 15 36 1 28 16 21 ar 29 16 37 1 30 17 22 ar 31 17 38 1 32 18 25 ar 33 18 26 ar 34 19 23 ar 35 19 39 1 36 20 24 ar 37 20 40 1 38 21 23 ar 39 21 41 1 40 22 24 ar 41 22 42 1 42 23 43 1 43 24 44 1 44 25 27 ar 45 25 45 1 46 26 28 ar 47 26 46 1 48 27 29 ar 49 27 47 1 50 28 29 ar 51 28 48 1 52 29 49 1 @MOLECULE SULFINPYRAZONE 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0361 1.0188 0.1339 S.O 1 LIG1 0.0538 2 O 3.8617 2.8681 3.7368 O.2 1 LIG1 -0.2729 3 O 4.8573 1.3345 -0.5565 O.2 1 LIG1 -0.2729 4 O -0.9245 2.0871 0.6601 O.2 1 LIG1 -0.2521 5 N 5.6356 1.7902 2.7629 N.am 1 LIG1 -0.1804 6 N 5.9270 1.3120 1.4702 N.am 1 LIG1 -0.1804 7 C 3.8039 2.3717 1.3672 C.3 1 LIG1 0.1164 8 C 2.4200 1.6867 1.3270 C.3 1 LIG1 -0.0216 9 C 4.4283 2.3742 2.7618 C.2 1 LIG1 0.2487 10 C 4.9150 1.6100 0.6417 C.2 1 LIG1 0.2487 11 C 1.7013 1.8209 -0.0245 C.3 1 LIG1 0.0291 12 C 6.3658 1.4117 3.9256 C.ar 1 LIG1 0.0566 13 C 7.2112 0.8377 1.0762 C.ar 1 LIG1 0.0566 14 C 6.7362 0.0635 4.1318 C.ar 1 LIG1 -0.0386 15 C 7.3293 -0.3506 0.3205 C.ar 1 LIG1 -0.0386 16 C 6.7416 2.3882 4.8751 C.ar 1 LIG1 -0.0386 17 C 8.3787 1.5391 1.4537 C.ar 1 LIG1 -0.0386 18 C -0.2718 0.8978 -1.6572 C.ar 1 LIG1 0.0388 19 C 7.4730 -0.3027 5.2746 C.ar 1 LIG1 -0.0599 20 C 8.5994 -0.8293 -0.0549 C.ar 1 LIG1 -0.0599 21 C 7.4778 2.0199 6.0179 C.ar 1 LIG1 -0.0599 22 C 9.6479 1.0583 1.0781 C.ar 1 LIG1 -0.0599 23 C 7.8438 0.6750 6.2176 C.ar 1 LIG1 -0.0616 24 C 9.7586 -0.1254 0.3238 C.ar 1 LIG1 -0.0616 25 C -0.0291 -0.3219 -2.3178 C.ar 1 LIG1 -0.0459 26 C -0.7438 2.0203 -2.3657 C.ar 1 LIG1 -0.0459 27 C -0.2616 -0.4181 -3.7039 C.ar 1 LIG1 -0.0606 28 C -0.9747 1.9187 -3.7516 C.ar 1 LIG1 -0.0606 29 C -0.7337 0.7009 -4.4196 C.ar 1 LIG1 -0.0617 30 H 3.7497 3.3964 0.9980 H 1 LIG1 0.0491 31 H 1.7842 2.1162 2.1028 H 1 LIG1 0.0286 32 H 2.5232 0.6292 1.5763 H 1 LIG1 0.0286 33 H 2.2594 1.3399 -0.8273 H 1 LIG1 0.0405 34 H 1.5705 2.8699 -0.2911 H 1 LIG1 0.0405 35 H 6.4556 -0.6955 3.4162 H 1 LIG1 0.0637 36 H 6.4467 -0.9016 0.0298 H 1 LIG1 0.0637 37 H 6.4700 3.4235 4.7283 H 1 LIG1 0.0637 38 H 8.3060 2.4492 2.0310 H 1 LIG1 0.0637 39 H 7.7537 -1.3343 5.4278 H 1 LIG1 0.0618 40 H 8.6843 -1.7380 -0.6324 H 1 LIG1 0.0618 41 H 7.7629 2.7700 6.7407 H 1 LIG1 0.0618 42 H 10.5369 1.5982 1.3690 H 1 LIG1 0.0618 43 H 8.4090 0.3934 7.0940 H 1 LIG1 0.0618 44 H 10.7324 -0.4936 0.0361 H 1 LIG1 0.0618 45 H 0.3337 -1.1781 -1.7682 H 1 LIG1 0.0629 46 H -0.9273 2.9529 -1.8524 H 1 LIG1 0.0629 47 H -0.0778 -1.3497 -4.2187 H 1 LIG1 0.0618 48 H -1.3365 2.7744 -4.3024 H 1 LIG1 0.0618 49 H -0.9113 0.6251 -5.4823 H 1 LIG1 0.0618 @BOND 1 1 4 2 2 1 11 1 3 1 18 1 4 2 9 2 5 3 10 2 6 5 6 1 7 5 9 am 8 5 12 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 7 30 1 15 8 11 1 16 8 31 1 17 8 32 1 18 11 33 1 19 11 34 1 20 12 14 ar 21 12 16 ar 22 13 15 ar 23 13 17 ar 24 14 19 ar 25 14 35 1 26 15 20 ar 27 15 36 1 28 16 21 ar 29 16 37 1 30 17 22 ar 31 17 38 1 32 18 25 ar 33 18 26 ar 34 19 23 ar 35 19 39 1 36 20 24 ar 37 20 40 1 38 21 23 ar 39 21 41 1 40 22 24 ar 41 22 42 1 42 23 43 1 43 24 44 1 44 25 27 ar 45 25 45 1 46 26 28 ar 47 26 46 1 48 27 29 ar 49 27 47 1 50 28 29 ar 51 28 48 1 52 29 49 1 @MOLECULE OXYPHENCYCLIMINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.8202 1.1543 -0.6692 C.2 1 LIG1 0.3205 2 C -1.8710 5.6412 0.6774 C.3 1 LIG1 0.1902 3 N -0.1349 0.6393 0.4400 N.pl3 1 LIG1 -0.2243 4 C -2.5160 4.2759 0.3237 C.2 1 LIG1 0.3446 5 N -0.5338 0.9252 -1.9136 N.2 1 LIG1 -0.0841 6 O -1.5999 3.3455 -0.0093 O.3 1 LIG1 -0.4500 7 C -2.0179 2.0363 -0.3583 C.3 1 LIG1 0.1941 8 O -3.7303 4.0711 0.3777 O.2 1 LIG1 -0.2472 9 C -2.9172 6.6984 1.1064 C.ar 1 LIG1 -0.0051 10 C -0.9393 6.1662 -0.4761 C.3 1 LIG1 0.0026 11 O -0.9660 5.3557 1.7350 O.3 1 LIG1 -0.3730 12 C 1.0956 -0.1132 0.2203 C.3 1 LIG1 0.0838 13 C 0.6367 0.1059 -2.2249 C.3 1 LIG1 0.1353 14 C -0.4906 0.9014 1.8303 C.3 1 LIG1 0.0694 15 C 1.0079 -0.8851 -1.1009 C.3 1 LIG1 0.0252 16 C -4.0197 7.0167 0.2743 C.ar 1 LIG1 -0.0553 17 C -2.7848 7.4008 2.3314 C.ar 1 LIG1 -0.0553 18 C -1.5693 6.1932 -1.8951 C.3 1 LIG1 -0.0467 19 C -0.3260 7.5587 -0.1772 C.3 1 LIG1 -0.0467 20 C -3.7235 8.3794 2.7114 C.ar 1 LIG1 -0.0614 21 C -4.9596 7.9939 0.6533 C.ar 1 LIG1 -0.0614 22 C 0.7043 7.9702 -1.2416 C.3 1 LIG1 -0.0527 23 C -0.5393 6.5946 -2.9638 C.3 1 LIG1 -0.0527 24 C 0.0869 7.9603 -2.6472 C.3 1 LIG1 -0.0530 25 C -4.8124 8.6771 1.8731 C.ar 1 LIG1 -0.0617 26 H -2.6648 2.0876 -1.2356 H 1 LIG1 0.0826 27 H -2.6112 1.5967 0.4443 H 1 LIG1 0.0826 28 H -0.1026 5.4679 -0.5502 H 1 LIG1 0.0337 29 H -0.3297 4.7333 1.4173 H 1 LIG1 0.2113 30 H 1.9358 0.5819 0.1994 H 1 LIG1 0.0727 31 H 1.2723 -0.8092 1.0410 H 1 LIG1 0.0727 32 H 0.4517 -0.4504 -3.1441 H 1 LIG1 0.0792 33 H 1.4842 0.7602 -2.4338 H 1 LIG1 0.0792 34 H 0.2381 0.4728 2.5189 H 1 LIG1 0.0689 35 H -0.5331 1.9732 2.0257 H 1 LIG1 0.0689 36 H -1.4630 0.4674 2.0644 H 1 LIG1 0.0689 37 H 1.9537 -1.3808 -1.3210 H 1 LIG1 0.0341 38 H 0.2503 -1.6667 -1.0267 H 1 LIG1 0.0341 39 H -4.1642 6.5017 -0.6631 H 1 LIG1 0.0621 40 H -1.9581 7.2074 2.9983 H 1 LIG1 0.0621 41 H -1.9827 5.2218 -2.1654 H 1 LIG1 0.0269 42 H -2.3933 6.9038 -1.9318 H 1 LIG1 0.0269 43 H -1.1104 8.3151 -0.1327 H 1 LIG1 0.0269 44 H 0.1565 7.5613 0.8005 H 1 LIG1 0.0269 45 H -3.6054 8.9039 3.6481 H 1 LIG1 0.0618 46 H -5.7953 8.2178 0.0068 H 1 LIG1 0.0618 47 H 1.0954 8.9626 -1.0157 H 1 LIG1 0.0265 48 H 1.5553 7.2886 -1.2102 H 1 LIG1 0.0265 49 H 0.2424 5.8362 -3.0234 H 1 LIG1 0.0265 50 H -1.0150 6.6245 -3.9445 H 1 LIG1 0.0265 51 H -0.6756 8.7372 -2.7170 H 1 LIG1 0.0265 52 H 0.8466 8.2041 -3.3904 H 1 LIG1 0.0265 53 H -5.5323 9.4275 2.1650 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 2 3 1 7 1 4 2 4 1 5 2 9 1 6 2 10 1 7 2 11 1 8 3 12 1 9 3 14 1 10 4 6 1 11 4 8 2 12 5 13 1 13 6 7 1 14 7 26 1 15 7 27 1 16 9 16 ar 17 9 17 ar 18 10 18 1 19 10 19 1 20 10 28 1 21 11 29 1 22 12 15 1 23 12 30 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 21 ar 34 16 39 1 35 17 20 ar 36 17 40 1 37 18 23 1 38 18 41 1 39 18 42 1 40 19 22 1 41 19 43 1 42 19 44 1 43 20 25 ar 44 20 45 1 45 21 25 ar 46 21 46 1 47 22 24 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 @MOLECULE OXYPHENCYCLIMINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2705 1.7462 1.0710 C.2 1 LIG1 0.3205 2 C -2.1308 5.4521 -0.8285 C.3 1 LIG1 0.1902 3 N -0.1762 0.6818 0.2753 N.pl3 1 LIG1 -0.2243 4 C -0.7041 4.8776 -0.6196 C.2 1 LIG1 0.3446 5 N 0.5110 1.6944 2.3449 N.2 1 LIG1 -0.0841 6 O -0.7079 3.7193 0.0685 O.3 1 LIG1 -0.4500 7 C 0.5159 3.0592 0.3459 C.3 1 LIG1 0.1941 8 O 0.3120 5.4475 -1.0207 O.2 1 LIG1 -0.2472 9 C -2.7230 5.9287 0.5172 C.ar 1 LIG1 -0.0051 10 C -2.2241 6.5960 -1.9039 C.3 1 LIG1 0.0026 11 O -2.9135 4.3881 -1.3534 O.3 1 LIG1 -0.3730 12 C -0.5499 -0.5716 0.9218 C.3 1 LIG1 0.0838 13 C 0.2475 0.4457 3.0587 C.3 1 LIG1 0.1353 14 C -0.4300 0.7678 -1.1588 C.3 1 LIG1 0.0694 15 C 0.3273 -0.8047 2.1568 C.3 1 LIG1 0.0252 16 C -1.9125 6.5068 1.5292 C.ar 1 LIG1 -0.0553 17 C -4.1163 5.8285 0.7560 C.ar 1 LIG1 -0.0553 18 C -1.5871 7.9492 -1.4861 C.3 1 LIG1 -0.0467 19 C -1.7255 6.1957 -3.3212 C.3 1 LIG1 -0.0467 20 C -4.6775 6.2689 1.9701 C.ar 1 LIG1 -0.0614 21 C -2.4735 6.9472 2.7431 C.ar 1 LIG1 -0.0614 22 C -1.9805 7.3046 -4.3542 C.3 1 LIG1 -0.0527 23 C -1.8310 9.0489 -2.5328 C.3 1 LIG1 -0.0527 24 C -1.3315 8.6257 -3.9205 C.3 1 LIG1 -0.0530 25 C -3.8564 6.8259 2.9664 C.ar 1 LIG1 -0.0617 26 H 1.1386 3.7044 0.9677 H 1 LIG1 0.0826 27 H 1.0709 2.8789 -0.5754 H 1 LIG1 0.0826 28 H -3.2899 6.8048 -2.0155 H 1 LIG1 0.0337 29 H -3.7835 4.7133 -1.5236 H 1 LIG1 0.2113 30 H -1.6016 -0.5222 1.2063 H 1 LIG1 0.0727 31 H -0.4408 -1.4083 0.2310 H 1 LIG1 0.0727 32 H 0.9611 0.3418 3.8764 H 1 LIG1 0.0792 33 H -0.7377 0.5022 3.5235 H 1 LIG1 0.0792 34 H -0.8220 -0.1694 -1.5545 H 1 LIG1 0.0689 35 H -1.1621 1.5459 -1.3768 H 1 LIG1 0.0689 36 H 0.4895 0.9954 -1.6985 H 1 LIG1 0.0689 37 H 0.0009 -1.6924 2.6992 H 1 LIG1 0.0341 38 H 1.3602 -0.9809 1.8528 H 1 LIG1 0.0341 39 H -0.8493 6.6308 1.3863 H 1 LIG1 0.0621 40 H -4.7771 5.4155 0.0089 H 1 LIG1 0.0621 41 H -1.9979 8.2942 -0.5383 H 1 LIG1 0.0269 42 H -0.5142 7.8390 -1.3330 H 1 LIG1 0.0269 43 H -0.6589 5.9749 -3.3091 H 1 LIG1 0.0269 44 H -2.2187 5.2853 -3.6618 H 1 LIG1 0.0269 45 H -5.7412 6.1813 2.1355 H 1 LIG1 0.0618 46 H -1.8409 7.3826 3.5026 H 1 LIG1 0.0618 47 H -1.5907 7.0021 -5.3266 H 1 LIG1 0.0265 48 H -3.0541 7.4474 -4.4827 H 1 LIG1 0.0265 49 H -2.8967 9.2761 -2.5821 H 1 LIG1 0.0265 50 H -1.3343 9.9695 -2.2251 H 1 LIG1 0.0265 51 H -0.2466 8.5139 -3.9023 H 1 LIG1 0.0265 52 H -1.5512 9.4060 -4.6497 H 1 LIG1 0.0265 53 H -4.2870 7.1647 3.8972 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 2 3 1 7 1 4 2 4 1 5 2 9 1 6 2 10 1 7 2 11 1 8 3 12 1 9 3 14 1 10 4 6 1 11 4 8 2 12 5 13 1 13 6 7 1 14 7 26 1 15 7 27 1 16 9 16 ar 17 9 17 ar 18 10 18 1 19 10 19 1 20 10 28 1 21 11 29 1 22 12 15 1 23 12 30 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 21 ar 34 16 39 1 35 17 20 ar 36 17 40 1 37 18 23 1 38 18 41 1 39 18 42 1 40 19 22 1 41 19 43 1 42 19 44 1 43 20 25 ar 44 20 45 1 45 21 25 ar 46 21 46 1 47 22 24 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 @MOLECULE DIETHYLPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1898 -0.4170 0.7445 O.2 1 LIG1 -0.2904 2 N 0.5785 1.6811 -0.2638 N.3 1 LIG1 -0.2933 3 C -0.0408 0.4415 0.2948 C.3 1 LIG1 0.0708 4 C 1.2995 1.4842 -1.5295 C.3 1 LIG1 -0.0033 5 C -0.3595 2.8083 -0.3431 C.3 1 LIG1 -0.0033 6 C 0.9788 -0.5428 0.9352 C.2 1 LIG1 0.1799 7 C -0.9195 -0.3005 -0.7445 C.3 1 LIG1 -0.0422 8 C 2.4724 2.4682 -1.6601 C.3 1 LIG1 -0.0523 9 C -0.6763 3.3895 1.0443 C.3 1 LIG1 -0.0523 10 C 0.4571 -1.6568 1.7866 C.ar 1 LIG1 0.0190 11 C -0.8452 -1.6394 2.3444 C.ar 1 LIG1 -0.0512 12 C 1.3062 -2.7493 2.0852 C.ar 1 LIG1 -0.0512 13 C -1.2908 -2.6985 3.1593 C.ar 1 LIG1 -0.0611 14 C 0.8598 -3.8076 2.9001 C.ar 1 LIG1 -0.0611 15 C -0.4403 -3.7842 3.4362 C.ar 1 LIG1 -0.0617 16 H -0.6970 0.7580 1.1004 H 1 LIG1 0.0542 17 H 1.7178 0.4802 -1.5912 H 1 LIG1 0.0424 18 H 0.6183 1.5760 -2.3771 H 1 LIG1 0.0424 19 H 0.0750 3.6161 -0.9308 H 1 LIG1 0.0424 20 H -1.2758 2.5287 -0.8621 H 1 LIG1 0.0424 21 H -1.4677 -1.1272 -0.2940 H 1 LIG1 0.0249 22 H -1.6666 0.3551 -1.1895 H 1 LIG1 0.0249 23 H -0.3272 -0.7222 -1.5570 H 1 LIG1 0.0249 24 H 3.0421 2.2640 -2.5667 H 1 LIG1 0.0242 25 H 2.1454 3.5059 -1.7120 H 1 LIG1 0.0242 26 H 3.1559 2.3742 -0.8155 H 1 LIG1 0.0242 27 H -1.2589 4.3058 0.9476 H 1 LIG1 0.0242 28 H -1.2588 2.7074 1.6622 H 1 LIG1 0.0242 29 H 0.2377 3.6383 1.5845 H 1 LIG1 0.0242 30 H -1.5262 -0.8222 2.1649 H 1 LIG1 0.0625 31 H 2.3100 -2.7904 1.6870 H 1 LIG1 0.0625 32 H -2.2873 -2.6755 3.5754 H 1 LIG1 0.0618 33 H 1.5172 -4.6373 3.1148 H 1 LIG1 0.0618 34 H -0.7830 -4.5951 4.0620 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 16 1 8 4 8 1 9 4 17 1 10 4 18 1 11 5 9 1 12 5 19 1 13 5 20 1 14 6 10 1 15 7 21 1 16 7 22 1 17 7 23 1 18 8 24 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 9 29 1 24 10 11 ar 25 10 12 ar 26 11 13 ar 27 11 30 1 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 32 1 32 14 15 ar 33 14 33 1 34 15 34 1 @MOLECULE DIETHYLPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.5616 -0.1964 1.5518 O.2 1 LIG1 -0.2904 2 N -0.1809 1.2435 -0.0164 N.3 1 LIG1 -0.2933 3 C 0.9366 0.2608 -0.1550 C.3 1 LIG1 0.0708 4 C -0.5984 1.9277 -1.2487 C.3 1 LIG1 -0.0033 5 C -0.2161 2.0804 1.1936 C.3 1 LIG1 -0.0033 6 C 1.4232 -0.4320 1.1461 C.2 1 LIG1 0.1799 7 C 0.6715 -0.8003 -1.2486 C.3 1 LIG1 -0.0422 8 C 0.5275 2.6291 -2.0336 C.3 1 LIG1 -0.0523 9 C 0.9576 3.0638 1.3337 C.3 1 LIG1 -0.0523 10 C 0.5326 -1.3955 1.8697 C.ar 1 LIG1 0.0190 11 C 1.0908 -2.2134 2.8816 C.ar 1 LIG1 -0.0512 12 C -0.8556 -1.5009 1.6082 C.ar 1 LIG1 -0.0512 13 C 0.2902 -3.1228 3.5995 C.ar 1 LIG1 -0.0611 14 C -1.6566 -2.4100 2.3264 C.ar 1 LIG1 -0.0611 15 C -1.0847 -3.2232 3.3212 C.ar 1 LIG1 -0.0617 16 H 1.7993 0.8304 -0.5004 H 1 LIG1 0.0542 17 H -1.0701 1.1938 -1.9022 H 1 LIG1 0.0424 18 H -1.3867 2.6467 -1.0229 H 1 LIG1 0.0424 19 H -1.1552 2.6338 1.2263 H 1 LIG1 0.0424 20 H -0.2505 1.4424 2.0761 H 1 LIG1 0.0424 21 H 1.4295 -1.5847 -1.2369 H 1 LIG1 0.0249 22 H -0.2997 -1.2803 -1.1335 H 1 LIG1 0.0249 23 H 0.6987 -0.3627 -2.2459 H 1 LIG1 0.0249 24 H 0.1173 3.1154 -2.9187 H 1 LIG1 0.0242 25 H 1.0302 3.3995 -1.4549 H 1 LIG1 0.0242 26 H 1.2853 1.9291 -2.3830 H 1 LIG1 0.0242 27 H 0.9723 3.4890 2.3373 H 1 LIG1 0.0242 28 H 1.9224 2.5841 1.1709 H 1 LIG1 0.0242 29 H 0.8676 3.9012 0.6447 H 1 LIG1 0.0242 30 H 2.1439 -2.1561 3.1170 H 1 LIG1 0.0625 31 H -1.3368 -0.8890 0.8622 H 1 LIG1 0.0625 32 H 0.7323 -3.7428 4.3654 H 1 LIG1 0.0618 33 H -2.7134 -2.4804 2.1147 H 1 LIG1 0.0618 34 H -1.6998 -3.9196 3.8719 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 16 1 8 4 8 1 9 4 17 1 10 4 18 1 11 5 9 1 12 5 19 1 13 5 20 1 14 6 10 1 15 7 21 1 16 7 22 1 17 7 23 1 18 8 24 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 9 29 1 24 10 11 ar 25 10 12 ar 26 11 13 ar 27 11 30 1 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 32 1 32 14 15 ar 33 14 33 1 34 15 34 1 @MOLECULE CARISOPRODOL 42 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2390 1.2215 -0.7843 O.3 1 LIG1 -0.4497 2 O -0.5870 -2.0749 -0.9630 O.3 1 LIG1 -0.4499 3 O -0.1964 3.3490 -0.0612 O.2 1 LIG1 -0.2265 4 O -1.4572 -4.0333 -0.1478 O.2 1 LIG1 -0.2267 5 N 1.9714 2.5206 -0.3387 N.am 1 LIG1 -0.2788 6 N -0.7641 -3.7860 -2.3482 N.am 1 LIG1 -0.2950 7 C -1.5981 -0.1211 0.1984 C.3 1 LIG1 0.0363 8 C -3.0921 -0.5232 0.0141 C.3 1 LIG1 -0.0416 9 C -1.1301 0.8495 -0.9157 C.3 1 LIG1 0.1025 10 C -0.6805 -1.3688 0.2691 C.3 1 LIG1 0.1025 11 C -1.4981 0.5864 1.5673 C.3 1 LIG1 -0.0533 12 C -3.5800 -0.9040 -1.4030 C.3 1 LIG1 -0.0552 13 C -4.1940 0.2645 -2.1879 C.3 1 LIG1 -0.0653 14 C 0.5890 2.4510 -0.3673 C.2 1 LIG1 0.4005 15 C 2.7167 3.7039 0.0761 C.3 1 LIG1 0.0206 16 C -0.9795 -3.3576 -1.0576 C.2 1 LIG1 0.3977 17 C 4.0802 3.2786 0.6364 C.3 1 LIG1 -0.0468 18 C 2.8651 4.6833 -1.0984 C.3 1 LIG1 -0.0468 19 H -3.2948 -1.3655 0.6774 H 1 LIG1 0.0273 20 H -3.7361 0.2763 0.3835 H 1 LIG1 0.0273 21 H -1.7802 1.7247 -0.9482 H 1 LIG1 0.0704 22 H -1.2277 0.3682 -1.8884 H 1 LIG1 0.0704 23 H 0.3313 -1.0602 0.5334 H 1 LIG1 0.0704 24 H -1.0076 -2.0159 1.0841 H 1 LIG1 0.0704 25 H -1.8910 -0.0412 2.3681 H 1 LIG1 0.0237 26 H -0.4667 0.8257 1.8272 H 1 LIG1 0.0237 27 H -2.0610 1.5207 1.5762 H 1 LIG1 0.0237 28 H -2.7901 -1.3611 -1.9941 H 1 LIG1 0.0263 29 H -4.3486 -1.6711 -1.3031 H 1 LIG1 0.0263 30 H -4.5658 -0.0763 -3.1544 H 1 LIG1 0.0230 31 H -5.0346 0.7026 -1.6491 H 1 LIG1 0.0230 32 H -3.4708 1.0559 -2.3784 H 1 LIG1 0.0230 33 H 2.1686 4.2035 0.8772 H 1 LIG1 0.0494 34 H 2.4735 1.6917 -0.6212 H 1 LIG1 0.1523 35 H 4.6473 4.1428 0.9833 H 1 LIG1 0.0247 36 H 3.9636 2.6014 1.4832 H 1 LIG1 0.0247 37 H 4.6801 2.7692 -0.1186 H 1 LIG1 0.0247 38 H 3.4150 5.5750 -0.7966 H 1 LIG1 0.0247 39 H 3.4021 4.2273 -1.9308 H 1 LIG1 0.0247 40 H 1.8922 5.0091 -1.4679 H 1 LIG1 0.0247 41 H -1.0114 -4.7359 -2.5834 H 1 LIG1 0.1482 42 H -0.3648 -3.1354 -3.0083 H 1 LIG1 0.1482 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 16 2 7 5 14 am 8 5 15 1 9 5 34 1 10 6 16 am 11 6 41 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 12 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 15 17 1 34 15 18 1 35 15 33 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE CARISOPRODOL 42 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4072 1.5991 -0.1030 O.3 1 LIG1 -0.4497 2 O -2.7769 -1.8671 0.3624 O.3 1 LIG1 -0.4499 3 O 1.1023 1.8540 1.5978 O.2 1 LIG1 -0.2265 4 O -3.1962 -3.9390 1.2284 O.2 1 LIG1 -0.2267 5 N 1.0023 3.2962 -0.2389 N.am 1 LIG1 -0.2788 6 N -4.8795 -2.4127 0.7479 N.am 1 LIG1 -0.2950 7 C -0.6143 -0.8638 -0.2926 C.3 1 LIG1 0.0363 8 C -0.8423 -0.7646 -1.8283 C.3 1 LIG1 -0.0416 9 C -1.0224 0.4374 0.4465 C.3 1 LIG1 0.1025 10 C -1.3713 -2.0656 0.3219 C.3 1 LIG1 0.1025 11 C 0.8867 -1.1360 -0.0584 C.3 1 LIG1 -0.0533 12 C -2.2620 -0.4039 -2.3093 C.3 1 LIG1 -0.0552 13 C -2.3283 -0.2163 -3.8290 C.3 1 LIG1 -0.0653 14 C 0.6103 2.2115 0.5267 C.2 1 LIG1 0.4005 15 C 2.0923 4.1950 0.1240 C.3 1 LIG1 0.0206 16 C -3.5734 -2.8427 0.8178 C.2 1 LIG1 0.3977 17 C 2.6976 4.8036 -1.1477 C.3 1 LIG1 -0.0468 18 C 1.5936 5.2795 1.0915 C.3 1 LIG1 -0.0468 19 H -0.1550 -0.0203 -2.2332 H 1 LIG1 0.0273 20 H -0.5494 -1.7074 -2.2924 H 1 LIG1 0.0273 21 H -0.8182 0.3426 1.5140 H 1 LIG1 0.0704 22 H -2.0994 0.5849 0.3717 H 1 LIG1 0.0704 23 H -1.1462 -2.9727 -0.2412 H 1 LIG1 0.0704 24 H -1.0236 -2.2337 1.3425 H 1 LIG1 0.0704 25 H 1.1239 -1.1721 1.0057 H 1 LIG1 0.0237 26 H 1.1901 -2.0891 -0.4934 H 1 LIG1 0.0237 27 H 1.5150 -0.3658 -0.5062 H 1 LIG1 0.0237 28 H -2.9678 -1.1855 -2.0330 H 1 LIG1 0.0263 29 H -2.6042 0.5133 -1.8308 H 1 LIG1 0.0263 30 H -3.3416 0.0315 -4.1457 H 1 LIG1 0.0230 31 H -1.6717 0.5904 -4.1560 H 1 LIG1 0.0230 32 H -2.0297 -1.1255 -4.3516 H 1 LIG1 0.0230 33 H 2.8742 3.6187 0.6222 H 1 LIG1 0.0494 34 H 0.4942 3.4534 -1.0969 H 1 LIG1 0.1523 35 H 3.5366 5.4573 -0.9075 H 1 LIG1 0.0247 36 H 3.0683 4.0268 -1.8174 H 1 LIG1 0.0247 37 H 1.9627 5.3943 -1.6957 H 1 LIG1 0.0247 38 H 2.4030 5.9528 1.3746 H 1 LIG1 0.0247 39 H 0.8030 5.8808 0.6413 H 1 LIG1 0.0247 40 H 1.1979 4.8410 2.0082 H 1 LIG1 0.0247 41 H -5.6061 -3.0411 1.0577 H 1 LIG1 0.1482 42 H -5.0606 -1.4867 0.3898 H 1 LIG1 0.1482 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 16 2 7 5 14 am 8 5 15 1 9 5 34 1 10 6 16 am 11 6 41 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 12 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 15 17 1 34 15 18 1 35 15 33 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE CARISOPRODOL 42 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.1786 1.7947 0.1106 O.3 1 LIG1 -0.4497 2 O -0.4444 -1.5094 -0.1527 O.3 1 LIG1 -0.4499 3 O -0.2557 1.1834 -1.8941 O.2 1 LIG1 -0.2265 4 O 1.8124 -1.7338 0.1338 O.2 1 LIG1 -0.2267 5 N 0.6992 2.7921 -0.4959 N.am 1 LIG1 -0.2788 6 N 0.7238 -2.3663 -1.8174 N.am 1 LIG1 -0.2950 7 C -2.0293 -0.2377 1.2221 C.3 1 LIG1 0.0363 8 C -2.1734 0.4942 2.5848 C.3 1 LIG1 -0.0416 9 C -2.2031 0.8043 0.0874 C.3 1 LIG1 0.1025 10 C -0.6449 -0.9227 1.1259 C.3 1 LIG1 0.1025 11 C -3.1426 -1.2950 1.0676 C.3 1 LIG1 -0.0533 12 C -2.0883 -0.3863 3.8478 C.3 1 LIG1 -0.0552 13 C -2.2193 0.4338 5.1361 C.3 1 LIG1 -0.0653 14 C -0.2552 1.8604 -0.8651 C.2 1 LIG1 0.4005 15 C 1.8919 3.0830 -1.2831 C.3 1 LIG1 0.0206 16 C 0.7908 -1.8570 -0.5401 C.2 1 LIG1 0.3977 17 C 2.3943 4.4935 -0.9486 C.3 1 LIG1 -0.0468 18 C 2.9728 2.0195 -1.0300 C.3 1 LIG1 -0.0468 19 H -1.4050 1.2648 2.6590 H 1 LIG1 0.0273 20 H -3.1246 1.0283 2.6015 H 1 LIG1 0.0273 21 H -3.1599 1.3142 0.2030 H 1 LIG1 0.0704 22 H -2.2542 0.3010 -0.8790 H 1 LIG1 0.0704 23 H 0.1384 -0.1895 1.3253 H 1 LIG1 0.0704 24 H -0.5473 -1.7037 1.8800 H 1 LIG1 0.0704 25 H -4.1298 -0.8583 1.2225 H 1 LIG1 0.0237 26 H -3.1362 -1.7359 0.0701 H 1 LIG1 0.0237 27 H -3.0266 -2.1152 1.7758 H 1 LIG1 0.0237 28 H -2.8740 -1.1412 3.8381 H 1 LIG1 0.0263 29 H -1.1402 -0.9227 3.8736 H 1 LIG1 0.0263 30 H -2.1575 -0.2097 6.0140 H 1 LIG1 0.0230 31 H -1.4255 1.1773 5.2129 H 1 LIG1 0.0230 32 H -3.1749 0.9574 5.1747 H 1 LIG1 0.0230 33 H 1.6270 3.0645 -2.3419 H 1 LIG1 0.0494 34 H 0.5585 3.2623 0.3862 H 1 LIG1 0.1523 35 H 3.2693 4.7491 -1.5469 H 1 LIG1 0.0247 36 H 1.6280 5.2425 -1.1516 H 1 LIG1 0.0247 37 H 2.6742 4.5781 0.1020 H 1 LIG1 0.0247 38 H 3.8678 2.2238 -1.6181 H 1 LIG1 0.0247 39 H 3.2642 1.9911 0.0204 H 1 LIG1 0.0247 40 H 2.6229 1.0234 -1.3040 H 1 LIG1 0.0247 41 H 1.5807 -2.6680 -2.2569 H 1 LIG1 0.1482 42 H -0.1767 -2.4006 -2.2715 H 1 LIG1 0.1482 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 16 2 7 5 14 am 8 5 15 1 9 5 34 1 10 6 16 am 11 6 41 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 12 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 15 17 1 34 15 18 1 35 15 33 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE CARISOPRODOL 42 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0411 3.9183 2.6871 O.3 1 LIG1 -0.4497 2 O -2.9121 2.4640 3.7957 O.3 1 LIG1 -0.4499 3 O -0.0046 6.1811 2.3999 O.2 1 LIG1 -0.2265 4 O -1.5320 3.3998 5.3702 O.2 1 LIG1 -0.2267 5 N 1.3824 5.0672 3.9190 N.am 1 LIG1 -0.2788 6 N -3.8002 3.8711 5.2483 N.am 1 LIG1 -0.2950 7 C -1.5813 2.2546 1.7217 C.3 1 LIG1 0.0363 8 C -0.5609 1.3303 0.9991 C.3 1 LIG1 -0.0416 9 C -1.0963 3.7240 1.7582 C.3 1 LIG1 0.1025 10 C -1.8883 1.7164 3.1438 C.3 1 LIG1 0.1025 11 C -2.8811 2.2154 0.8895 C.3 1 LIG1 -0.0533 12 C 0.8355 1.1787 1.6357 C.3 1 LIG1 -0.0552 13 C 1.7002 0.1507 0.8976 C.3 1 LIG1 -0.0653 14 C 0.4035 5.1543 2.9444 C.2 1 LIG1 0.4005 15 C 2.0864 6.2195 4.4692 C.3 1 LIG1 0.0206 16 C -2.6367 3.2524 4.8500 C.2 1 LIG1 0.3977 17 C 2.5234 5.9110 5.9071 C.3 1 LIG1 -0.0468 18 C 3.2811 6.5923 3.5781 C.3 1 LIG1 -0.0468 19 H -0.9999 0.3351 0.9130 H 1 LIG1 0.0273 20 H -0.4293 1.6787 -0.0264 H 1 LIG1 0.0273 21 H -1.9276 4.3728 2.0392 H 1 LIG1 0.0704 22 H -0.7721 4.0395 0.7655 H 1 LIG1 0.0704 23 H -2.2339 0.6849 3.0722 H 1 LIG1 0.0704 24 H -0.9817 1.6825 3.7478 H 1 LIG1 0.0704 25 H -3.6515 2.8630 1.3094 H 1 LIG1 0.0237 26 H -2.7079 2.5476 -0.1348 H 1 LIG1 0.0237 27 H -3.2946 1.2074 0.8416 H 1 LIG1 0.0237 28 H 1.3616 2.1324 1.6258 H 1 LIG1 0.0263 29 H 0.7515 0.8766 2.6790 H 1 LIG1 0.0263 30 H 1.2405 -0.8378 0.9158 H 1 LIG1 0.0230 31 H 2.6840 0.0676 1.3600 H 1 LIG1 0.0230 32 H 1.8461 0.4343 -0.1450 H 1 LIG1 0.0230 33 H 1.4014 7.0687 4.5044 H 1 LIG1 0.0494 34 H 1.5907 4.1439 4.2702 H 1 LIG1 0.1523 35 H 3.0255 6.7684 6.3561 H 1 LIG1 0.0247 36 H 1.6654 5.6672 6.5346 H 1 LIG1 0.0247 37 H 3.2128 5.0667 5.9416 H 1 LIG1 0.0247 38 H 3.8108 7.4581 3.9765 H 1 LIG1 0.0247 39 H 2.9577 6.8437 2.5674 H 1 LIG1 0.0247 40 H 3.9943 5.7706 3.5052 H 1 LIG1 0.0247 41 H -3.7599 4.5032 6.0342 H 1 LIG1 0.1482 42 H -4.6482 3.6693 4.7398 H 1 LIG1 0.1482 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 16 2 7 5 14 am 8 5 15 1 9 5 34 1 10 6 16 am 11 6 41 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 12 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 13 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 15 17 1 34 15 18 1 35 15 33 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE THIORIDAZINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1703 0.8672 -0.4272 N.pl3 1 LIG1 -0.2982 2 C -0.8609 -0.3254 -0.1322 C.ar 1 LIG1 0.0489 3 S -0.2591 0.0762 2.5578 S.3 1 LIG1 -0.0857 4 C 0.8315 1.4350 0.3846 C.ar 1 LIG1 0.0479 5 C -0.9828 -0.7902 1.2001 C.ar 1 LIG1 0.0342 6 C 0.8923 1.1607 1.7734 C.ar 1 LIG1 0.0341 7 C -0.9195 1.8247 -1.2551 C.3 1 LIG1 0.0188 8 N -3.8843 4.2255 -0.4414 N.3 1 LIG1 -0.3023 9 C -1.4614 -1.0809 -1.1685 C.ar 1 LIG1 -0.0258 10 C -2.0747 2.4875 -0.4759 C.3 1 LIG1 -0.0212 11 C -2.8148 3.6073 -1.2551 C.3 1 LIG1 0.0116 12 C -1.7086 -1.9647 1.4812 C.ar 1 LIG1 -0.0451 13 C -2.1812 -2.2587 -0.8887 C.ar 1 LIG1 0.0094 14 S -2.9072 -3.1517 -2.2338 S.3 1 LIG1 -0.1285 15 C -2.3087 -2.6996 0.4434 C.ar 1 LIG1 -0.0472 16 H -2.0910 4.3819 -1.5141 H 1 LIG1 0.0463 17 C -3.3853 4.8033 0.8049 C.3 1 LIG1 -0.0125 18 C -4.5394 5.3134 -1.1757 C.3 1 LIG1 -0.0011 19 C 1.8037 2.2984 -0.1769 C.ar 1 LIG1 -0.0393 20 C 1.8815 1.7632 2.5769 C.ar 1 LIG1 -0.0462 21 C -3.4353 3.0489 -2.5624 C.3 1 LIG1 -0.0373 22 C -3.7618 -4.6032 -1.5615 C.3 1 LIG1 -0.0135 23 C -5.2171 4.7874 -2.4476 C.3 1 LIG1 -0.0402 24 C 2.7954 2.8919 0.6267 C.ar 1 LIG1 -0.0599 25 C 2.8318 2.6290 2.0069 C.ar 1 LIG1 -0.0606 26 C -4.1837 4.1240 -3.3550 C.3 1 LIG1 -0.0505 27 H -1.2987 1.3276 -2.1445 H 1 LIG1 0.0468 28 H -0.2689 2.6076 -1.6403 H 1 LIG1 0.0468 29 H -1.3660 -0.7722 -2.1985 H 1 LIG1 0.0647 30 H -1.6365 2.8928 0.4345 H 1 LIG1 0.0296 31 H -2.7924 1.7294 -0.1594 H 1 LIG1 0.0296 32 H -1.8046 -2.3081 2.5008 H 1 LIG1 0.0630 33 H -2.8556 -3.5962 0.6893 H 1 LIG1 0.0629 34 H -4.1746 5.3519 1.3205 H 1 LIG1 0.0391 35 H -3.0514 4.0343 1.4999 H 1 LIG1 0.0391 36 H -2.5593 5.4921 0.6215 H 1 LIG1 0.0391 37 H -5.2972 5.7802 -0.5450 H 1 LIG1 0.0426 38 H -3.8129 6.0880 -1.4272 H 1 LIG1 0.0426 39 H 1.8105 2.5063 -1.2363 H 1 LIG1 0.0636 40 H 1.9163 1.5566 3.6366 H 1 LIG1 0.0629 41 H -2.6647 2.6334 -3.2102 H 1 LIG1 0.0280 42 H -4.1154 2.2289 -2.3266 H 1 LIG1 0.0280 43 H -4.2200 -5.1728 -2.3700 H 1 LIG1 0.0344 44 H -3.0604 -5.2541 -1.0395 H 1 LIG1 0.0344 45 H -4.5472 -4.2998 -0.8691 H 1 LIG1 0.0344 46 H -5.9978 4.0726 -2.1838 H 1 LIG1 0.0278 47 H -5.7077 5.6053 -2.9759 H 1 LIG1 0.0278 48 H 3.5293 3.5481 0.1823 H 1 LIG1 0.0618 49 H 3.5904 3.0846 2.6262 H 1 LIG1 0.0618 50 H -3.4791 4.8707 -3.7234 H 1 LIG1 0.0266 51 H -4.6678 3.6868 -4.2287 H 1 LIG1 0.0266 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 5 ar 5 2 9 ar 6 3 6 1 7 3 5 1 8 4 6 ar 9 4 19 ar 10 5 12 ar 11 6 20 ar 12 7 10 1 13 7 27 1 14 7 28 1 15 8 11 1 16 8 17 1 17 8 18 1 18 9 13 ar 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 21 1 24 11 16 1 25 12 15 ar 26 12 32 1 27 13 14 1 28 13 15 ar 29 14 22 1 30 15 33 1 31 17 34 1 32 17 35 1 33 17 36 1 34 18 23 1 35 18 37 1 36 18 38 1 37 19 24 ar 38 19 39 1 39 20 25 ar 40 20 40 1 41 21 26 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 @MOLECULE THIORIDAZINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2578 0.8376 -0.3864 N.pl3 1 LIG1 -0.2982 2 C -0.8566 -0.4223 -0.1876 C.ar 1 LIG1 0.0489 3 S -0.5155 -0.0728 2.5543 S.3 1 LIG1 -0.0857 4 C 0.6191 1.4606 0.5240 C.ar 1 LIG1 0.0479 5 C -1.0440 -0.9470 1.1143 C.ar 1 LIG1 0.0342 6 C 0.5927 1.1383 1.9036 C.ar 1 LIG1 0.0341 7 C -1.0231 1.7599 -1.2390 C.3 1 LIG1 0.0188 8 N -4.1156 4.0268 -0.5214 N.3 1 LIG1 -0.3023 9 C -1.2877 -1.1926 -1.2946 C.ar 1 LIG1 -0.0258 10 C -2.1282 2.4963 -0.4532 C.3 1 LIG1 -0.0212 11 C -3.0596 3.3770 -1.3281 C.3 1 LIG1 0.0116 12 C -1.6758 -2.1932 1.2958 C.ar 1 LIG1 -0.0451 13 C -1.9121 -2.4421 -1.1143 C.ar 1 LIG1 0.0094 14 S -2.4283 -3.3495 -2.5440 S.3 1 LIG1 -0.1285 15 C -2.1119 -2.9415 0.1880 C.ar 1 LIG1 -0.0472 16 H -3.5408 2.7369 -2.0695 H 1 LIG1 0.0463 17 C -4.9518 3.0664 0.1958 C.3 1 LIG1 -0.0125 18 C -5.0151 4.8140 -1.3716 C.3 1 LIG1 -0.0011 19 C 1.5430 2.4361 0.0753 C.ar 1 LIG1 -0.0393 20 C 1.4522 1.7963 2.8065 C.ar 1 LIG1 -0.0462 21 C -2.2462 4.4707 -2.0684 C.3 1 LIG1 -0.0373 22 C -3.1807 -4.9051 -1.9931 C.3 1 LIG1 -0.0135 23 C -4.2552 5.9456 -2.0756 C.3 1 LIG1 -0.0402 24 C 2.4053 3.0855 0.9785 C.ar 1 LIG1 -0.0599 25 C 2.3576 2.7692 2.3472 C.ar 1 LIG1 -0.0606 26 C -3.1343 5.3668 -2.9360 C.3 1 LIG1 -0.0505 27 H -1.4822 1.2365 -2.0755 H 1 LIG1 0.0468 28 H -0.3511 2.4762 -1.7053 H 1 LIG1 0.0468 29 H -1.1305 -0.8374 -2.3021 H 1 LIG1 0.0647 30 H -1.6804 3.1072 0.3319 H 1 LIG1 0.0296 31 H -2.7094 1.7269 0.0523 H 1 LIG1 0.0296 32 H -1.8237 -2.5827 2.2925 H 1 LIG1 0.0630 33 H -2.5892 -3.8937 0.3583 H 1 LIG1 0.0629 34 H -5.7886 3.5693 0.6822 H 1 LIG1 0.0391 35 H -5.3573 2.3105 -0.4782 H 1 LIG1 0.0391 36 H -4.3997 2.5664 0.9903 H 1 LIG1 0.0391 37 H -5.4982 4.1683 -2.1070 H 1 LIG1 0.0426 38 H -5.8076 5.2526 -0.7635 H 1 LIG1 0.0426 39 H 1.6137 2.6910 -0.9711 H 1 LIG1 0.0636 40 H 1.4207 1.5516 3.8582 H 1 LIG1 0.0629 41 H -1.7068 5.0826 -1.3437 H 1 LIG1 0.0280 42 H -1.4930 4.0223 -2.7147 H 1 LIG1 0.0280 43 H -3.5061 -5.4869 -2.8554 H 1 LIG1 0.0344 44 H -2.4622 -5.5008 -1.4300 H 1 LIG1 0.0344 45 H -4.0498 -4.7099 -1.3647 H 1 LIG1 0.0344 46 H -4.9388 6.5270 -2.6947 H 1 LIG1 0.0278 47 H -3.8425 6.6324 -1.3353 H 1 LIG1 0.0278 48 H 3.1045 3.8264 0.6195 H 1 LIG1 0.0618 49 H 3.0167 3.2678 3.0425 H 1 LIG1 0.0618 50 H -2.5460 6.1674 -3.3853 H 1 LIG1 0.0266 51 H -3.5579 4.7860 -3.7563 H 1 LIG1 0.0266 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 5 ar 5 2 9 ar 6 3 6 1 7 3 5 1 8 4 6 ar 9 4 19 ar 10 5 12 ar 11 6 20 ar 12 7 10 1 13 7 27 1 14 7 28 1 15 8 11 1 16 8 17 1 17 8 18 1 18 9 13 ar 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 21 1 24 11 16 1 25 12 15 ar 26 12 32 1 27 13 14 1 28 13 15 ar 29 14 22 1 30 15 33 1 31 17 34 1 32 17 35 1 33 17 36 1 34 18 23 1 35 18 37 1 36 18 38 1 37 19 24 ar 38 19 39 1 39 20 25 ar 40 20 40 1 41 21 26 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 @MOLECULE METHDILAZINE 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.2351 1.5772 -1.5897 S.3 1 LIG1 -0.0857 2 N 0.6156 0.3237 5.5471 N.3 1 LIG1 -0.3050 3 N 2.0357 0.3775 1.1897 N.pl3 1 LIG1 -0.2980 4 C 2.0512 0.3268 3.7251 C.3 1 LIG1 -0.0110 5 C 2.8640 -0.1001 4.9488 C.3 1 LIG1 -0.0348 6 C 0.6215 -0.0275 4.1361 C.3 1 LIG1 0.0029 7 C 1.8337 -0.2813 6.0700 C.3 1 LIG1 -0.0011 8 C 2.5607 -0.2926 2.3980 C.3 1 LIG1 0.0214 9 C -0.5718 -0.1694 6.2273 C.3 1 LIG1 -0.0128 10 C 2.7201 1.5579 0.7776 C.ar 1 LIG1 0.0479 11 C 0.9346 -0.2310 0.5222 C.ar 1 LIG1 0.0479 12 C 2.4369 2.1877 -0.4644 C.ar 1 LIG1 0.0341 13 C 0.4829 0.2349 -0.7428 C.ar 1 LIG1 0.0341 14 C 3.7262 2.1675 1.5838 C.ar 1 LIG1 -0.0393 15 C 0.2295 -1.3371 1.0782 C.ar 1 LIG1 -0.0393 16 C 3.1238 3.3512 -0.8691 C.ar 1 LIG1 -0.0462 17 C -0.6060 -0.3730 -1.4016 C.ar 1 LIG1 -0.0462 18 C 4.4080 3.3296 1.1794 C.ar 1 LIG1 -0.0599 19 C -0.8582 -1.9403 0.4209 C.ar 1 LIG1 -0.0599 20 C 4.1084 3.9262 -0.0526 C.ar 1 LIG1 -0.0606 21 C -1.2806 -1.4586 -0.8249 C.ar 1 LIG1 -0.0606 22 H 2.1019 1.4146 3.6653 H 1 LIG1 0.0329 23 H 3.3967 -1.0365 4.7783 H 1 LIG1 0.0281 24 H 3.6046 0.6588 5.2036 H 1 LIG1 0.0281 25 H 0.4338 -1.0962 4.0305 H 1 LIG1 0.0430 26 H -0.1306 0.5236 3.5704 H 1 LIG1 0.0430 27 H 2.1420 0.1836 7.0069 H 1 LIG1 0.0426 28 H 1.6779 -1.3460 6.2532 H 1 LIG1 0.0426 29 H 3.6490 -0.2503 2.3724 H 1 LIG1 0.0471 30 H 2.4007 -1.3681 2.3891 H 1 LIG1 0.0471 31 H -0.5345 0.0847 7.2870 H 1 LIG1 0.0391 32 H -1.4672 0.2863 5.8035 H 1 LIG1 0.0391 33 H -0.6643 -1.2527 6.1375 H 1 LIG1 0.0391 34 H 4.0142 1.7764 2.5456 H 1 LIG1 0.0636 35 H 0.4835 -1.7712 2.0277 H 1 LIG1 0.0636 36 H 2.8923 3.8103 -1.8193 H 1 LIG1 0.0629 37 H -0.9291 -0.0018 -2.3634 H 1 LIG1 0.0629 38 H 5.1630 3.7627 1.8190 H 1 LIG1 0.0618 39 H -1.3680 -2.7764 0.8768 H 1 LIG1 0.0618 40 H 4.6288 4.8180 -0.3693 H 1 LIG1 0.0618 41 H -2.1142 -1.9181 -1.3353 H 1 LIG1 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 8 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 4 22 1 13 5 7 1 14 5 23 1 15 5 24 1 16 6 25 1 17 6 26 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 ar 26 10 14 ar 27 11 13 ar 28 11 15 ar 29 12 16 ar 30 13 17 ar 31 14 18 ar 32 14 34 1 33 15 19 ar 34 15 35 1 35 16 20 ar 36 16 36 1 37 17 21 ar 38 17 37 1 39 18 20 ar 40 18 38 1 41 19 21 ar 42 19 39 1 43 20 40 1 44 21 41 1 @MOLECULE METHDILAZINE 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.1736 1.4583 -1.6145 S.3 1 LIG1 -0.0857 2 N 1.0166 0.8392 5.6276 N.3 1 LIG1 -0.3050 3 N 1.9741 0.2927 1.1794 N.pl3 1 LIG1 -0.2980 4 C 1.5732 -0.2065 3.6332 C.3 1 LIG1 -0.0110 5 C 1.9024 -1.1781 4.7681 C.3 1 LIG1 -0.0348 6 C 1.6098 1.1507 4.3370 C.3 1 LIG1 0.0029 7 C 1.7100 -0.3686 6.0562 C.3 1 LIG1 -0.0011 8 C 2.4940 -0.3665 2.3959 C.3 1 LIG1 0.0214 9 C 1.1796 1.9266 6.5798 C.3 1 LIG1 -0.0128 10 C 2.5045 1.5708 0.8424 C.ar 1 LIG1 0.0479 11 C 1.0130 -0.4433 0.4271 C.ar 1 LIG1 0.0479 12 C 2.2038 2.1964 -0.3984 C.ar 1 LIG1 0.0341 13 C 0.5765 -0.0070 -0.8530 C.ar 1 LIG1 0.0341 14 C 3.3648 2.2894 1.7215 C.ar 1 LIG1 -0.0393 15 C 0.4417 -1.6561 0.9133 C.ar 1 LIG1 -0.0393 16 C 2.7341 3.4607 -0.7294 C.ar 1 LIG1 -0.0462 17 C -0.3690 -0.7447 -1.5952 C.ar 1 LIG1 -0.0462 18 C 3.8905 3.5517 1.3910 C.ar 1 LIG1 -0.0599 19 C -0.5035 -2.3888 0.1725 C.ar 1 LIG1 -0.0599 20 C 3.5757 4.1431 0.1606 C.ar 1 LIG1 -0.0606 21 C -0.9122 -1.9342 -1.0883 C.ar 1 LIG1 -0.0606 22 H 0.5367 -0.3843 3.3444 H 1 LIG1 0.0329 23 H 1.2419 -2.0453 4.7370 H 1 LIG1 0.0281 24 H 2.9285 -1.5430 4.7079 H 1 LIG1 0.0281 25 H 1.0527 1.9204 3.8017 H 1 LIG1 0.0430 26 H 2.6348 1.4912 4.4848 H 1 LIG1 0.0430 27 H 2.6850 -0.1153 6.4765 H 1 LIG1 0.0426 28 H 1.1425 -0.9090 6.8144 H 1 LIG1 0.0426 29 H 3.5133 -0.0723 2.6343 H 1 LIG1 0.0471 30 H 2.6345 -1.4257 2.1830 H 1 LIG1 0.0471 31 H 0.7504 1.6533 7.5442 H 1 LIG1 0.0391 32 H 2.2315 2.1734 6.7302 H 1 LIG1 0.0391 33 H 0.6663 2.8207 6.2245 H 1 LIG1 0.0391 34 H 3.6588 1.9135 2.6842 H 1 LIG1 0.0636 35 H 0.6970 -2.0732 1.8735 H 1 LIG1 0.0636 36 H 2.4922 3.9144 -1.6795 H 1 LIG1 0.0629 37 H -0.6833 -0.3936 -2.5673 H 1 LIG1 0.0629 38 H 4.5382 4.0655 2.0862 H 1 LIG1 0.0618 39 H -0.9148 -3.3025 0.5759 H 1 LIG1 0.0618 40 H 3.9770 5.1115 -0.0998 H 1 LIG1 0.0618 41 H -1.6368 -2.4925 -1.6625 H 1 LIG1 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 8 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 4 22 1 13 5 7 1 14 5 23 1 15 5 24 1 16 6 25 1 17 6 26 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 ar 26 10 14 ar 27 11 13 ar 28 11 15 ar 29 12 16 ar 30 13 17 ar 31 14 18 ar 32 14 34 1 33 15 19 ar 34 15 35 1 35 16 20 ar 36 16 36 1 37 17 21 ar 38 17 37 1 39 18 20 ar 40 18 38 1 41 19 21 ar 42 19 39 1 43 20 40 1 44 21 41 1 @MOLECULE METHDILAZINE 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.0350 1.4648 -1.5598 S.3 1 LIG1 -0.0857 2 N 2.5796 1.8460 5.5341 N.3 1 LIG1 -0.3050 3 N 2.2231 0.4941 1.1699 N.pl3 1 LIG1 -0.2980 4 C 2.3525 0.4416 3.7020 C.3 1 LIG1 -0.0110 5 C 2.7227 -0.4290 4.9042 C.3 1 LIG1 -0.0348 6 C 2.8818 1.8164 4.1121 C.3 1 LIG1 0.0029 7 C 3.0575 0.5606 6.0268 C.3 1 LIG1 -0.0011 8 C 2.8659 -0.1199 2.3508 C.3 1 LIG1 0.0214 9 C 3.2277 2.9611 6.2067 C.3 1 LIG1 -0.0128 10 C 2.9337 1.5257 0.4924 C.ar 1 LIG1 0.0479 11 C 0.9584 -0.0434 0.7916 C.ar 1 LIG1 0.0479 12 C 2.4827 2.0449 -0.7520 C.ar 1 LIG1 0.0341 13 C 0.3258 0.3271 -0.4258 C.ar 1 LIG1 0.0341 14 C 4.1319 2.0903 1.0169 C.ar 1 LIG1 -0.0393 15 C 0.2624 -0.9826 1.6085 C.ar 1 LIG1 -0.0393 16 C 3.1915 3.0643 -1.4210 C.ar 1 LIG1 -0.0462 17 C -0.9221 -0.2149 -0.7974 C.ar 1 LIG1 -0.0462 18 C 4.8360 3.1091 0.3497 C.ar 1 LIG1 -0.0599 19 C -0.9836 -1.5198 1.2372 C.ar 1 LIG1 -0.0599 20 C 4.3665 3.6008 -0.8753 C.ar 1 LIG1 -0.0606 21 C -1.5809 -1.1369 0.0289 C.ar 1 LIG1 -0.0606 22 H 1.2647 0.5165 3.6784 H 1 LIG1 0.0329 23 H 1.8924 -1.0807 5.1786 H 1 LIG1 0.0281 24 H 3.5856 -1.0635 4.6981 H 1 LIG1 0.0281 25 H 2.4027 2.6332 3.5712 H 1 LIG1 0.0430 26 H 3.9610 1.8817 3.9722 H 1 LIG1 0.0430 27 H 4.1384 0.5912 6.1752 H 1 LIG1 0.0426 28 H 2.5910 0.2966 6.9763 H 1 LIG1 0.0426 29 H 3.9518 -0.0856 2.3077 H 1 LIG1 0.0471 30 H 2.6966 -1.1956 2.3174 H 1 LIG1 0.0471 31 H 3.0056 2.9406 7.2741 H 1 LIG1 0.0391 32 H 4.3109 2.9299 6.0812 H 1 LIG1 0.0391 33 H 2.8644 3.9077 5.8056 H 1 LIG1 0.0391 34 H 4.5643 1.7753 1.9488 H 1 LIG1 0.0636 35 H 0.6483 -1.3266 2.5538 H 1 LIG1 0.0636 36 H 2.8294 3.4409 -2.3666 H 1 LIG1 0.0629 37 H -1.3817 0.0806 -1.7293 H 1 LIG1 0.0629 38 H 5.7402 3.5124 0.7816 H 1 LIG1 0.0618 39 H -1.4806 -2.2278 1.8840 H 1 LIG1 0.0618 40 H 4.9031 4.3820 -1.3933 H 1 LIG1 0.0618 41 H -2.5370 -1.5463 -0.2624 H 1 LIG1 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 8 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 4 22 1 13 5 7 1 14 5 23 1 15 5 24 1 16 6 25 1 17 6 26 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 ar 26 10 14 ar 27 11 13 ar 28 11 15 ar 29 12 16 ar 30 13 17 ar 31 14 18 ar 32 14 34 1 33 15 19 ar 34 15 35 1 35 16 20 ar 36 16 36 1 37 17 21 ar 38 17 37 1 39 18 20 ar 40 18 38 1 41 19 21 ar 42 19 39 1 43 20 40 1 44 21 41 1 @MOLECULE METHDILAZINE 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4868 1.8036 -1.1268 S.3 1 LIG1 -0.0857 2 N 3.6990 0.4512 5.5333 N.3 1 LIG1 -0.3050 3 N 2.0556 0.7965 1.3226 N.pl3 1 LIG1 -0.2980 4 C 2.0918 0.6428 3.8613 C.3 1 LIG1 -0.0110 5 C 1.4947 1.2035 5.1550 C.3 1 LIG1 -0.0348 6 C 3.5970 0.7377 4.1114 C.3 1 LIG1 0.0029 7 C 2.6693 1.2863 6.1358 C.3 1 LIG1 -0.0011 8 C 1.5932 1.3732 2.5958 C.3 1 LIG1 0.0214 9 C 5.0212 0.7585 6.0560 C.3 1 LIG1 -0.0128 10 C 1.1280 -0.1143 0.7835 C.ar 1 LIG1 0.0479 11 C 2.7151 1.7565 0.5349 C.ar 1 LIG1 0.0479 12 C 0.3194 0.2374 -0.3259 C.ar 1 LIG1 0.0341 13 C 2.0956 2.3182 -0.6083 C.ar 1 LIG1 0.0341 14 C 0.9820 -1.4009 1.3506 C.ar 1 LIG1 -0.0393 15 C 4.0071 2.1981 0.8985 C.ar 1 LIG1 -0.0393 16 C -0.6404 -0.6671 -0.8229 C.ar 1 LIG1 -0.0462 17 C 2.7547 3.3143 -1.3565 C.ar 1 LIG1 -0.0462 18 C 0.0294 -2.3065 0.8460 C.ar 1 LIG1 -0.0599 19 C 4.6673 3.1869 0.1445 C.ar 1 LIG1 -0.0599 20 C -0.7887 -1.9371 -0.2365 C.ar 1 LIG1 -0.0606 21 C 4.0395 3.7488 -0.9818 C.ar 1 LIG1 -0.0606 22 H 1.8201 -0.4097 3.8225 H 1 LIG1 0.0329 23 H 1.0528 2.1906 5.0139 H 1 LIG1 0.0281 24 H 0.7114 0.5445 5.5314 H 1 LIG1 0.0281 25 H 3.9572 1.7479 3.9106 H 1 LIG1 0.0430 26 H 4.1696 0.0324 3.5081 H 1 LIG1 0.0430 27 H 2.4084 0.9463 7.1385 H 1 LIG1 0.0426 28 H 3.0154 2.3192 6.2049 H 1 LIG1 0.0426 29 H 0.5017 1.3773 2.6031 H 1 LIG1 0.0471 30 H 1.8754 2.4254 2.6664 H 1 LIG1 0.0471 31 H 5.0596 0.5628 7.1281 H 1 LIG1 0.0391 32 H 5.7735 0.1342 5.5730 H 1 LIG1 0.0391 33 H 5.2854 1.8036 5.8886 H 1 LIG1 0.0391 34 H 1.6113 -1.7168 2.1671 H 1 LIG1 0.0636 35 H 4.5073 1.7746 1.7545 H 1 LIG1 0.0636 36 H -1.2598 -0.3908 -1.6636 H 1 LIG1 0.0629 37 H 2.2764 3.7445 -2.2242 H 1 LIG1 0.0629 38 H -0.0714 -3.2863 1.2893 H 1 LIG1 0.0618 39 H 5.6555 3.5147 0.4319 H 1 LIG1 0.0618 40 H -1.5211 -2.6303 -0.6236 H 1 LIG1 0.0618 41 H 4.5435 4.5095 -1.5598 H 1 LIG1 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 8 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 4 22 1 13 5 7 1 14 5 23 1 15 5 24 1 16 6 25 1 17 6 26 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 ar 26 10 14 ar 27 11 13 ar 28 11 15 ar 29 12 16 ar 30 13 17 ar 31 14 18 ar 32 14 34 1 33 15 19 ar 34 15 35 1 35 16 20 ar 36 16 36 1 37 17 21 ar 38 17 37 1 39 18 20 ar 40 18 38 1 41 19 21 ar 42 19 39 1 43 20 40 1 44 21 41 1 @MOLECULE TROPICAMIDE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.7839 2.5454 -0.3468 O.2 1 LIG1 -0.2748 2 O 0.5256 1.1776 3.0580 O.3 1 LIG1 -0.3939 3 N -2.4170 0.3822 -0.4990 N.am 1 LIG1 -0.2969 4 N -6.4371 2.9366 -2.5559 N.ar 1 LIG1 -0.2632 5 C -1.4775 1.3466 1.6736 C.3 1 LIG1 0.0838 6 C -1.9071 1.4421 0.1886 C.2 1 LIG1 0.2255 7 C -2.8450 0.5570 -1.9002 C.3 1 LIG1 0.0398 8 C -2.5707 0.7820 2.5894 C.ar 1 LIG1 -0.0334 9 C -2.4278 -1.0186 -0.0474 C.3 1 LIG1 0.0122 10 C -0.0463 0.7741 1.8298 C.3 1 LIG1 0.0593 11 C -4.1073 1.3914 -2.1030 C.ar 1 LIG1 -0.0273 12 C -3.8089 1.4599 2.6752 C.ar 1 LIG1 -0.0578 13 C -2.3733 -0.3779 3.3767 C.ar 1 LIG1 -0.0578 14 C -3.8389 -1.5031 0.3194 C.3 1 LIG1 -0.0493 15 C -5.0815 1.5528 -1.0917 C.ar 1 LIG1 -0.0389 16 C -4.3350 2.0143 -3.3475 C.ar 1 LIG1 -0.0389 17 C -4.8365 0.9783 3.5086 C.ar 1 LIG1 -0.0615 18 C -3.4012 -0.8593 4.2105 C.ar 1 LIG1 -0.0615 19 C -4.6339 -0.1838 4.2752 C.ar 1 LIG1 -0.0617 20 C -6.2205 2.3341 -1.3679 C.ar 1 LIG1 0.0279 21 C -5.5084 2.7744 -3.5215 C.ar 1 LIG1 0.0279 22 H -1.3997 2.3882 1.9925 H 1 LIG1 0.0466 23 H -2.0278 1.0044 -2.4692 H 1 LIG1 0.0514 24 H -3.0284 -0.4074 -2.3754 H 1 LIG1 0.0514 25 H -2.0202 -1.6560 -0.8331 H 1 LIG1 0.0462 26 H -1.7659 -1.1824 0.7969 H 1 LIG1 0.0462 27 H 0.5997 1.1540 1.0369 H 1 LIG1 0.0568 28 H -0.0100 -0.3111 1.7554 H 1 LIG1 0.0568 29 H -3.9779 2.3549 2.0940 H 1 LIG1 0.0621 30 H -1.4389 -0.9168 3.3530 H 1 LIG1 0.0621 31 H -3.8119 -2.5357 0.6673 H 1 LIG1 0.0245 32 H -4.2840 -0.9031 1.1111 H 1 LIG1 0.0245 33 H -4.5077 -1.4646 -0.5407 H 1 LIG1 0.0245 34 H -4.9699 1.0957 -0.1206 H 1 LIG1 0.0636 35 H -3.6249 1.9160 -4.1553 H 1 LIG1 0.0636 36 H -5.7797 1.5019 3.5600 H 1 LIG1 0.0618 37 H -3.2421 -1.7483 4.8029 H 1 LIG1 0.0618 38 H -5.4211 -0.5542 4.9152 H 1 LIG1 0.0618 39 H 0.5561 2.1220 3.0833 H 1 LIG1 0.2094 40 H -6.9795 2.4773 -0.6131 H 1 LIG1 0.0829 41 H -5.7066 3.2645 -4.4633 H 1 LIG1 0.0829 @BOND 1 1 6 2 2 2 10 1 3 2 39 1 4 3 6 am 5 3 7 1 6 3 9 1 7 4 20 ar 8 4 21 ar 9 5 6 1 10 5 8 1 11 5 10 1 12 5 22 1 13 7 11 1 14 7 23 1 15 7 24 1 16 8 12 ar 17 8 13 ar 18 9 14 1 19 9 25 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 15 ar 24 11 16 ar 25 12 17 ar 26 12 29 1 27 13 18 ar 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 20 ar 33 15 34 1 34 16 21 ar 35 16 35 1 36 17 19 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 40 1 42 21 41 1 @MOLECULE TROPICAMIDE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.5195 -0.5599 -0.8415 O.2 1 LIG1 -0.2748 2 O 0.3405 0.1566 3.0859 O.3 1 LIG1 -0.3939 3 N -2.3625 1.4958 -0.4311 N.am 1 LIG1 -0.2969 4 N -6.6917 -0.5406 -2.3035 N.ar 1 LIG1 -0.2632 5 C -1.4724 0.0396 1.4556 C.3 1 LIG1 0.0838 6 C -1.7688 0.3379 -0.0348 C.2 1 LIG1 0.2255 7 C -2.9387 1.6026 -1.7820 C.3 1 LIG1 0.0398 8 C -2.7466 0.0454 2.3153 C.ar 1 LIG1 -0.0334 9 C -2.4723 2.7263 0.3651 C.3 1 LIG1 0.0122 10 C -0.2496 0.8255 1.9892 C.3 1 LIG1 0.0593 11 C -4.2555 0.8552 -1.9527 C.ar 1 LIG1 -0.0273 12 C -2.8629 0.8283 3.4895 C.ar 1 LIG1 -0.0578 13 C -3.8336 -0.7803 1.9427 C.ar 1 LIG1 -0.0578 14 C -1.2838 3.6653 0.1098 C.3 1 LIG1 -0.0493 15 C -4.5551 0.2179 -3.1743 C.ar 1 LIG1 -0.0389 16 C -5.2099 0.7887 -0.9137 C.ar 1 LIG1 -0.0389 17 C -4.0467 0.8053 4.2523 C.ar 1 LIG1 -0.0615 18 C -5.0178 -0.8020 2.7036 C.ar 1 LIG1 -0.0615 19 C -5.1263 -0.0064 3.8584 C.ar 1 LIG1 -0.0617 20 C -5.7809 -0.4659 -3.2970 C.ar 1 LIG1 0.0279 21 C -6.4048 0.0778 -1.1386 C.ar 1 LIG1 0.0279 22 H -1.1647 -1.0081 1.4630 H 1 LIG1 0.0466 23 H -3.1156 2.6458 -2.0467 H 1 LIG1 0.0514 24 H -2.2175 1.2459 -2.5198 H 1 LIG1 0.0514 25 H -3.4010 3.2430 0.1191 H 1 LIG1 0.0462 26 H -2.5502 2.5237 1.4285 H 1 LIG1 0.0462 27 H -0.5013 1.8433 2.2821 H 1 LIG1 0.0568 28 H 0.5153 0.9064 1.2156 H 1 LIG1 0.0568 29 H -2.0540 1.4590 3.8240 H 1 LIG1 0.0621 30 H -3.7673 -1.4008 1.0606 H 1 LIG1 0.0621 31 H -1.3612 4.5616 0.7254 H 1 LIG1 0.0245 32 H -0.3313 3.1882 0.3374 H 1 LIG1 0.0245 33 H -1.2508 3.9839 -0.9323 H 1 LIG1 0.0245 34 H -3.8608 0.2450 -4.0012 H 1 LIG1 0.0636 35 H -5.0373 1.2653 0.0398 H 1 LIG1 0.0636 36 H -4.1253 1.4113 5.1428 H 1 LIG1 0.0618 37 H -5.8421 -1.4309 2.4010 H 1 LIG1 0.0618 38 H -6.0336 -0.0227 4.4441 H 1 LIG1 0.0618 39 H 0.6170 -0.7026 2.8051 H 1 LIG1 0.2094 40 H -6.0364 -0.9670 -4.2189 H 1 LIG1 0.0829 41 H -7.1505 0.0049 -0.3609 H 1 LIG1 0.0829 @BOND 1 1 6 2 2 2 10 1 3 2 39 1 4 3 6 am 5 3 7 1 6 3 9 1 7 4 20 ar 8 4 21 ar 9 5 6 1 10 5 8 1 11 5 10 1 12 5 22 1 13 7 11 1 14 7 23 1 15 7 24 1 16 8 12 ar 17 8 13 ar 18 9 14 1 19 9 25 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 15 ar 24 11 16 ar 25 12 17 ar 26 12 29 1 27 13 18 ar 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 20 ar 33 15 34 1 34 16 21 ar 35 16 35 1 36 17 19 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 40 1 42 21 41 1 @MOLECULE MEPIVACAINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6964 1.0887 -1.3075 C.2 1 LIG1 0.2344 2 N 0.4522 0.4921 -0.1285 N.am 1 LIG1 -0.2837 3 C -0.7045 -0.2700 0.1764 C.ar 1 LIG1 0.0393 4 N 1.9801 3.2316 -1.7920 N.3 1 LIG1 -0.2946 5 C 2.0648 1.7798 -1.4540 C.3 1 LIG1 0.0873 6 O -0.1111 1.1129 -2.2374 O.2 1 LIG1 -0.2737 7 C -0.5737 -1.6712 0.3443 C.ar 1 LIG1 -0.0290 8 C -1.9683 0.3502 0.3679 C.ar 1 LIG1 -0.0290 9 H 2.5782 1.6902 -0.4939 H 1 LIG1 0.0558 10 C 1.1529 3.9970 -0.8576 C.3 1 LIG1 -0.0120 11 C 3.3209 3.8252 -1.8441 C.3 1 LIG1 -0.0007 12 C -2.9628 -1.8363 0.8268 C.ar 1 LIG1 -0.0611 13 C 2.9057 1.0247 -2.5080 C.3 1 LIG1 -0.0288 14 C -1.7069 -2.4473 0.6636 C.ar 1 LIG1 -0.0571 15 C -3.0912 -0.4433 0.6827 C.ar 1 LIG1 -0.0571 16 C 0.7707 -2.3581 0.1715 C.3 1 LIG1 -0.0379 17 C -2.1469 1.8562 0.2633 C.3 1 LIG1 -0.0379 18 C 4.1816 3.1351 -2.9164 C.3 1 LIG1 -0.0401 19 C 4.3052 1.6342 -2.6376 C.3 1 LIG1 -0.0500 20 H 1.2121 0.4475 0.5342 H 1 LIG1 0.1549 21 H 1.1616 5.0577 -1.1114 H 1 LIG1 0.0391 22 H 0.1091 3.6858 -0.8903 H 1 LIG1 0.0391 23 H 1.5103 3.8924 0.1679 H 1 LIG1 0.0391 24 H 3.2471 4.8864 -2.0863 H 1 LIG1 0.0427 25 H 3.8051 3.7566 -0.8681 H 1 LIG1 0.0427 26 H -3.8275 -2.4358 1.0706 H 1 LIG1 0.0618 27 H 2.9925 -0.0300 -2.2425 H 1 LIG1 0.0285 28 H 2.4069 1.0587 -3.4783 H 1 LIG1 0.0285 29 H -1.6187 -3.5171 0.7844 H 1 LIG1 0.0621 30 H -4.0588 0.0159 0.8235 H 1 LIG1 0.0621 31 H 0.6901 -3.4357 0.3169 H 1 LIG1 0.0278 32 H 1.1610 -2.1831 -0.8316 H 1 LIG1 0.0278 33 H 1.4906 -1.9742 0.8947 H 1 LIG1 0.0278 34 H -1.3367 2.3808 0.7699 H 1 LIG1 0.0278 35 H -2.1637 2.1664 -0.7813 H 1 LIG1 0.0278 36 H -3.0827 2.1748 0.7231 H 1 LIG1 0.0278 37 H 3.7386 3.2928 -3.9008 H 1 LIG1 0.0278 38 H 5.1725 3.5891 -2.9468 H 1 LIG1 0.0278 39 H 4.8666 1.4733 -1.7164 H 1 LIG1 0.0266 40 H 4.8616 1.1431 -3.4364 H 1 LIG1 0.0266 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 20 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 14 ar 14 7 16 1 15 8 15 ar 16 8 17 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 18 1 21 11 24 1 22 11 25 1 23 12 15 ar 24 12 14 ar 25 12 26 1 26 13 19 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 @MOLECULE MEPIVACAINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0308 1.2086 -0.5121 C.2 1 LIG1 0.2344 2 N 0.1018 0.3578 -0.9801 N.am 1 LIG1 -0.2837 3 C -0.8473 -0.3328 -0.1838 C.ar 1 LIG1 0.0393 4 N 2.0436 3.2590 -1.6278 N.3 1 LIG1 -0.2946 5 C 2.0275 1.7683 -1.5440 C.3 1 LIG1 0.0873 6 O 1.1031 1.5545 0.6679 O.2 1 LIG1 -0.2737 7 C -0.7178 -1.7359 -0.0311 C.ar 1 LIG1 -0.0290 8 C -1.9449 0.3449 0.4113 C.ar 1 LIG1 -0.0290 9 H 1.7328 1.3824 -2.5225 H 1 LIG1 0.0558 10 C 0.7223 3.8402 -1.8718 C.3 1 LIG1 -0.0120 11 C 2.9657 3.7036 -2.6790 C.3 1 LIG1 -0.0007 12 C -2.7301 -1.7706 1.3536 C.ar 1 LIG1 -0.0611 13 C 3.4406 1.2264 -1.2320 C.3 1 LIG1 -0.0288 14 C -1.6588 -2.4461 0.7426 C.ar 1 LIG1 -0.0571 15 C -2.8735 -0.3818 1.1853 C.ar 1 LIG1 -0.0571 16 C 0.4313 -2.4910 -0.6780 C.3 1 LIG1 -0.0379 17 C -2.1639 1.8374 0.2228 C.3 1 LIG1 -0.0379 18 C 4.3985 3.2268 -2.3850 C.3 1 LIG1 -0.0401 19 C 4.4566 1.7002 -2.2762 C.3 1 LIG1 -0.0500 20 H 0.1841 0.0659 -1.9427 H 1 LIG1 0.1549 21 H 0.7889 4.9236 -1.9778 H 1 LIG1 0.0391 22 H 0.2730 3.4391 -2.7816 H 1 LIG1 0.0391 23 H 0.0390 3.6577 -1.0429 H 1 LIG1 0.0391 24 H 2.6369 3.3367 -3.6531 H 1 LIG1 0.0427 25 H 2.9656 4.7932 -2.7352 H 1 LIG1 0.0427 26 H -3.4473 -2.3197 1.9458 H 1 LIG1 0.0618 27 H 3.7589 1.5601 -0.2427 H 1 LIG1 0.0285 28 H 3.4329 0.1358 -1.2021 H 1 LIG1 0.0285 29 H -1.5630 -3.5142 0.8723 H 1 LIG1 0.0621 30 H -3.7081 0.1235 1.6489 H 1 LIG1 0.0621 31 H 0.3911 -3.5554 -0.4451 H 1 LIG1 0.0278 32 H 0.3961 -2.3825 -1.7623 H 1 LIG1 0.0278 33 H 1.3875 -2.1056 -0.3226 H 1 LIG1 0.0278 34 H -1.4823 2.4056 0.8556 H 1 LIG1 0.0278 35 H -1.9996 2.1273 -0.8151 H 1 LIG1 0.0278 36 H -3.1827 2.1225 0.4862 H 1 LIG1 0.0278 37 H 5.0727 3.5680 -3.1711 H 1 LIG1 0.0278 38 H 4.7526 3.6772 -1.4566 H 1 LIG1 0.0278 39 H 5.4613 1.3758 -2.0040 H 1 LIG1 0.0266 40 H 4.2309 1.2507 -3.2440 H 1 LIG1 0.0266 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 20 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 14 ar 14 7 16 1 15 8 15 ar 16 8 17 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 18 1 21 11 24 1 22 11 25 1 23 12 15 ar 24 12 14 ar 25 12 26 1 26 13 19 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 @MOLECULE CHLOPHEDIANOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6007 2.9874 -0.8029 Cl 1 LIG1 -0.0832 2 O -0.6858 0.8730 1.1369 O.3 1 LIG1 -0.3792 3 N -2.8069 -1.3378 -1.7732 N.3 1 LIG1 -0.3082 4 C 0.1421 -0.0082 0.4037 C.3 1 LIG1 0.1184 5 C -0.8481 -1.0080 -0.2588 C.3 1 LIG1 -0.0028 6 C -1.8038 -0.3838 -1.3017 C.3 1 LIG1 0.0016 7 C 0.9840 0.6803 -0.7028 C.ar 1 LIG1 0.0066 8 C 1.0823 -0.6754 1.4258 C.ar 1 LIG1 -0.0116 9 C 0.7290 1.9752 -1.2558 C.ar 1 LIG1 0.0472 10 C 2.0712 -0.0592 -1.2368 C.ar 1 LIG1 -0.0541 11 C 1.9472 0.1469 2.1865 C.ar 1 LIG1 -0.0555 12 C 1.1200 -2.0761 1.6418 C.ar 1 LIG1 -0.0555 13 C -3.8359 -0.6173 -2.5114 C.3 1 LIG1 -0.0130 14 C -2.2194 -2.3351 -2.6612 C.3 1 LIG1 -0.0130 15 C 1.5706 2.4909 -2.2634 C.ar 1 LIG1 -0.0430 16 C 2.9018 0.4641 -2.2432 C.ar 1 LIG1 -0.0613 17 C 2.8290 -0.4090 3.1327 C.ar 1 LIG1 -0.0614 18 C 2.0022 -2.6322 2.5888 C.ar 1 LIG1 -0.0614 19 C 2.6557 1.7468 -2.7545 C.ar 1 LIG1 -0.0604 20 C 2.8574 -1.8006 3.3343 C.ar 1 LIG1 -0.0617 21 H -0.2706 -1.7876 -0.7546 H 1 LIG1 0.0312 22 H -1.4428 -1.5032 0.5108 H 1 LIG1 0.0312 23 H -2.3236 0.4540 -0.8352 H 1 LIG1 0.0427 24 H -1.2507 0.0250 -2.1485 H 1 LIG1 0.0427 25 H -1.1723 0.3674 1.7696 H 1 LIG1 0.2111 26 H 2.2840 -1.0537 -0.8735 H 1 LIG1 0.0622 27 H 1.9367 1.2175 2.0411 H 1 LIG1 0.0621 28 H 0.4825 -2.7520 1.0941 H 1 LIG1 0.0621 29 H -4.6056 -1.3034 -2.8670 H 1 LIG1 0.0391 30 H -4.3241 0.1192 -1.8721 H 1 LIG1 0.0391 31 H -3.4172 -0.0965 -3.3740 H 1 LIG1 0.0391 32 H -2.9910 -3.0025 -3.0468 H 1 LIG1 0.0391 33 H -1.7204 -1.8675 -3.5113 H 1 LIG1 0.0391 34 H -1.4944 -2.9569 -2.1376 H 1 LIG1 0.0391 35 H 1.3742 3.4705 -2.6741 H 1 LIG1 0.0632 36 H 3.7262 -0.1212 -2.6233 H 1 LIG1 0.0618 37 H 3.4835 0.2332 3.7035 H 1 LIG1 0.0618 38 H 2.0221 -3.7011 2.7433 H 1 LIG1 0.0618 39 H 3.2890 2.1546 -3.5286 H 1 LIG1 0.0618 40 H 3.5331 -2.2292 4.0598 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 2 25 1 3 2 4 1 4 3 6 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 23 1 14 6 24 1 15 7 9 ar 16 7 10 ar 17 8 11 ar 18 8 12 ar 19 9 15 ar 20 10 16 ar 21 10 26 1 22 11 17 ar 23 11 27 1 24 12 18 ar 25 12 28 1 26 13 29 1 27 13 30 1 28 13 31 1 29 14 32 1 30 14 33 1 31 14 34 1 32 15 19 ar 33 15 35 1 34 16 19 ar 35 16 36 1 36 17 20 ar 37 17 37 1 38 18 20 ar 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE CHLOPHEDIANOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.6170 -2.8236 -2.5577 Cl 1 LIG1 -0.0832 2 O 0.6454 -2.5181 0.1245 O.3 1 LIG1 -0.3792 3 N -2.8503 -0.8095 -1.6832 N.3 1 LIG1 -0.3082 4 C 0.6122 -1.1047 0.0916 C.3 1 LIG1 0.1184 5 C -0.8889 -0.7669 -0.1369 C.3 1 LIG1 -0.0028 6 C -1.4658 -1.2396 -1.4915 C.3 1 LIG1 0.0016 7 C 1.4623 -0.4732 -1.0423 C.ar 1 LIG1 0.0066 8 C 1.1392 -0.6213 1.4563 C.ar 1 LIG1 -0.0116 9 C 1.9433 -1.1609 -2.2015 C.ar 1 LIG1 0.0472 10 C 1.7494 0.9124 -0.9349 C.ar 1 LIG1 -0.0541 11 C 2.4412 -1.0072 1.8545 C.ar 1 LIG1 -0.0555 12 C 0.3801 0.1955 2.3319 C.ar 1 LIG1 -0.0555 13 C -3.2194 -1.0059 -3.0791 C.3 1 LIG1 -0.0130 14 C -3.7688 -1.5829 -0.8546 C.3 1 LIG1 -0.0130 15 C 2.7100 -0.4715 -3.1641 C.ar 1 LIG1 -0.0430 16 C 2.5124 1.5897 -1.9022 C.ar 1 LIG1 -0.0613 17 C 2.9745 -0.5908 3.0891 C.ar 1 LIG1 -0.0614 18 C 0.9136 0.6119 3.5673 C.ar 1 LIG1 -0.0614 19 C 3.0011 0.8945 -3.0181 C.ar 1 LIG1 -0.0604 20 C 2.2101 0.2200 3.9472 C.ar 1 LIG1 -0.0617 21 H -1.4740 -1.1904 0.6795 H 1 LIG1 0.0312 22 H -1.0268 0.3141 -0.0877 H 1 LIG1 0.0312 23 H -0.8658 -0.8079 -2.2929 H 1 LIG1 0.0427 24 H -1.3901 -2.3232 -1.5947 H 1 LIG1 0.0427 25 H 0.0969 -2.8126 0.8351 H 1 LIG1 0.2111 26 H 1.3811 1.4813 -0.0941 H 1 LIG1 0.0622 27 H 3.0404 -1.6282 1.2041 H 1 LIG1 0.0621 28 H -0.6172 0.5211 2.0816 H 1 LIG1 0.0621 29 H -4.2468 -0.6844 -3.2540 H 1 LIG1 0.0391 30 H -2.5764 -0.4169 -3.7340 H 1 LIG1 0.0391 31 H -3.1348 -2.0541 -3.3703 H 1 LIG1 0.0391 32 H -4.7996 -1.2852 -1.0503 H 1 LIG1 0.0391 33 H -3.6818 -2.6519 -1.0541 H 1 LIG1 0.0391 34 H -3.5864 -1.4165 0.2063 H 1 LIG1 0.0391 35 H 3.0724 -0.9976 -4.0352 H 1 LIG1 0.0632 36 H 2.7198 2.6434 -1.7874 H 1 LIG1 0.0618 37 H 3.9705 -0.8937 3.3767 H 1 LIG1 0.0618 38 H 0.3255 1.2348 4.2251 H 1 LIG1 0.0618 39 H 3.5868 1.4088 -3.7658 H 1 LIG1 0.0618 40 H 2.6174 0.5407 4.8947 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 2 25 1 3 2 4 1 4 3 6 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 23 1 14 6 24 1 15 7 9 ar 16 7 10 ar 17 8 11 ar 18 8 12 ar 19 9 15 ar 20 10 16 ar 21 10 26 1 22 11 17 ar 23 11 27 1 24 12 18 ar 25 12 28 1 26 13 29 1 27 13 30 1 28 13 31 1 29 14 32 1 30 14 33 1 31 14 34 1 32 15 19 ar 33 15 35 1 34 16 19 ar 35 16 36 1 36 17 20 ar 37 17 37 1 38 18 20 ar 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE CYCLOPHOSPHAMIDE 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5979 1.5141 -4.9794 Cl 1 LIG1 -0.1241 2 CL -4.5987 1.5301 -0.8555 Cl 1 LIG1 -0.1241 3 P 0.3022 2.0445 -0.0966 P.3 1 LIG1 0.3458 4 O 0.0548 0.4419 -0.2094 O.3 1 LIG1 -0.3053 5 O 1.7293 2.4644 -0.1682 O.2 1 LIG1 -0.2542 6 N -0.7226 2.6771 -1.3160 N.3 1 LIG1 -0.2167 7 N -0.4932 2.3828 1.3692 N.3 1 LIG1 -0.2325 8 C -0.0739 1.5542 2.4909 C.3 1 LIG1 0.0074 9 C -0.3036 0.0675 2.1588 C.3 1 LIG1 -0.0159 10 C 0.4345 -0.3812 0.8812 C.3 1 LIG1 0.0584 11 C -0.2534 2.7372 -2.7047 C.3 1 LIG1 0.0219 12 C -2.1818 2.7391 -1.1522 C.3 1 LIG1 0.0219 13 C 0.0811 1.3533 -3.2828 C.3 1 LIG1 0.0358 14 C -2.8316 1.3562 -0.9882 C.3 1 LIG1 0.0358 15 H 0.9772 1.7339 2.7200 H 1 LIG1 0.0430 16 H -0.6406 1.8215 3.3829 H 1 LIG1 0.0430 17 H 0.0170 -0.5479 2.9998 H 1 LIG1 0.0300 18 H -1.3723 -0.1141 2.0385 H 1 LIG1 0.0300 19 H -0.5625 3.3608 1.6420 H 1 LIG1 0.1326 20 H 0.1957 -1.4185 0.6465 H 1 LIG1 0.0565 21 H 1.5149 -0.3217 1.0200 H 1 LIG1 0.0565 22 H -0.9912 3.2236 -3.3432 H 1 LIG1 0.0443 23 H 0.6363 3.3657 -2.7552 H 1 LIG1 0.0443 24 H -2.4253 3.3526 -0.2846 H 1 LIG1 0.0443 25 H -2.6418 3.2477 -1.9998 H 1 LIG1 0.0443 26 H 0.8947 0.8709 -2.7408 H 1 LIG1 0.0442 27 H -0.7812 0.6879 -3.2649 H 1 LIG1 0.0442 28 H -2.6292 0.7099 -1.8413 H 1 LIG1 0.0442 29 H -2.4904 0.8481 -0.0871 H 1 LIG1 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 11 1 9 6 12 1 10 7 8 1 11 7 19 1 12 8 9 1 13 8 15 1 14 8 16 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 20 1 19 10 21 1 20 11 13 1 21 11 22 1 22 11 23 1 23 12 14 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE CYCLOPHOSPHAMIDE 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.2633 0.4257 -4.9251 Cl 1 LIG1 -0.1241 2 CL -3.1278 4.6063 -1.0407 Cl 1 LIG1 -0.1241 3 P -0.5311 0.4571 -0.0716 P.3 1 LIG1 0.3458 4 O 0.5814 1.6418 -0.1622 O.3 1 LIG1 -0.3053 5 O 0.0189 -0.9271 -0.0903 O.2 1 LIG1 -0.2542 6 N -1.6129 0.8431 -1.3440 N.3 1 LIG1 -0.2167 7 N -1.3389 0.9218 1.3546 N.3 1 LIG1 -0.2325 8 C -0.5200 1.0745 2.5588 C.3 1 LIG1 0.0074 9 C 0.9883 1.2062 2.2432 C.3 1 LIG1 -0.0159 10 C 1.2753 2.0824 1.0030 C.3 1 LIG1 0.0584 11 C -1.3167 0.4026 -2.7118 C.3 1 LIG1 0.0219 12 C -2.5698 1.9540 -1.2454 C.3 1 LIG1 0.0219 13 C 0.0078 0.9680 -3.2482 C.3 1 LIG1 0.0358 14 C -1.8918 3.3268 -1.1136 C.3 1 LIG1 0.0358 15 H -0.8490 1.9637 3.0969 H 1 LIG1 0.0430 16 H -0.6829 0.2338 3.2336 H 1 LIG1 0.0430 17 H 1.5100 1.6085 3.1120 H 1 LIG1 0.0300 18 H 1.4108 0.2134 2.0814 H 1 LIG1 0.0300 19 H -1.9796 1.7079 1.2721 H 1 LIG1 0.1326 20 H 2.3444 2.0919 0.7904 H 1 LIG1 0.0565 21 H 0.9841 3.1139 1.2027 H 1 LIG1 0.0565 22 H -1.2713 -0.6866 -2.7354 H 1 LIG1 0.0443 23 H -2.1241 0.6763 -3.3914 H 1 LIG1 0.0443 24 H -3.2311 1.9682 -2.1122 H 1 LIG1 0.0443 25 H -3.2265 1.7948 -0.3900 H 1 LIG1 0.0443 26 H 0.0111 2.0573 -3.2523 H 1 LIG1 0.0442 27 H 0.8627 0.6273 -2.6640 H 1 LIG1 0.0442 28 H -1.2949 3.4054 -0.2059 H 1 LIG1 0.0442 29 H -1.2473 3.5426 -1.9649 H 1 LIG1 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 11 1 9 6 12 1 10 7 8 1 11 7 19 1 12 8 9 1 13 8 15 1 14 8 16 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 20 1 19 10 21 1 20 11 13 1 21 11 22 1 22 11 23 1 23 12 14 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE BENDROFLUMETHIAZIDE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2727 1.5854 -0.0470 S.O2 1 LIG1 0.0618 2 S 0.3791 4.8089 4.3633 S.O2 1 LIG1 0.0566 3 F -3.0738 5.1025 4.6041 F 1 LIG1 -0.1658 4 F -3.8318 3.1352 5.0223 F 1 LIG1 -0.1658 5 F -2.0092 3.7612 5.9489 F 1 LIG1 -0.1658 6 O 1.5437 1.0014 0.4078 O.2 1 LIG1 -0.1529 7 O 0.2362 2.5856 -1.1249 O.2 1 LIG1 -0.1529 8 O 1.6277 5.1361 3.6578 O.2 1 LIG1 -0.1532 9 O -0.4892 5.8896 4.8516 O.2 1 LIG1 -0.1532 10 N -0.7780 0.3006 -0.4718 N.3 1 LIG1 -0.1696 11 N -2.6540 0.9865 0.7850 N.pl3 1 LIG1 -0.3256 12 N 0.8131 3.8340 5.7120 N.3 1 LIG1 -0.2035 13 C -2.1876 0.6656 -0.5632 C.3 1 LIG1 0.0953 14 C -0.5969 2.2473 1.3607 C.ar 1 LIG1 0.1279 15 C -1.9393 1.8784 1.6063 C.ar 1 LIG1 0.0556 16 C -2.9922 -0.4829 -1.1987 C.3 1 LIG1 0.0056 17 C 0.0780 3.1308 2.2184 C.ar 1 LIG1 -0.0066 18 C -2.5877 2.4155 2.7358 C.ar 1 LIG1 -0.0254 19 C -0.5809 3.6689 3.3445 C.ar 1 LIG1 0.1186 20 C -1.9314 3.3056 3.6219 C.ar 1 LIG1 0.0829 21 C -4.4840 -0.2013 -1.2650 C.ar 1 LIG1 -0.0443 22 C -2.7161 3.8384 4.8234 C.3 1 LIG1 0.4193 23 C -4.9927 0.6807 -2.2417 C.ar 1 LIG1 -0.0585 24 C -5.3671 -0.8149 -0.3508 C.ar 1 LIG1 -0.0585 25 C -6.3740 0.9491 -2.3026 C.ar 1 LIG1 -0.0615 26 C -6.7484 -0.5458 -0.4123 C.ar 1 LIG1 -0.0615 27 C -7.2520 0.3361 -1.3879 C.ar 1 LIG1 -0.0617 28 H -2.2863 1.5565 -1.1858 H 1 LIG1 0.0685 29 H -0.6372 -0.5040 0.1383 H 1 LIG1 0.1501 30 H -3.6434 0.8750 0.9599 H 1 LIG1 0.1477 31 H -2.6299 -0.6726 -2.2100 H 1 LIG1 0.0345 32 H -2.8293 -1.4069 -0.6416 H 1 LIG1 0.0345 33 H 1.1029 3.3899 1.9988 H 1 LIG1 0.0657 34 H -3.6138 2.1322 2.9187 H 1 LIG1 0.0643 35 H -4.3241 1.1551 -2.9452 H 1 LIG1 0.0620 36 H -4.9888 -1.4916 0.4015 H 1 LIG1 0.0620 37 H 1.4244 3.0608 5.4514 H 1 LIG1 0.1442 38 H -0.0012 3.5462 6.2551 H 1 LIG1 0.1442 39 H -6.7600 1.6254 -3.0511 H 1 LIG1 0.0618 40 H -7.4217 -1.0163 0.2890 H 1 LIG1 0.0618 41 H -8.3113 0.5421 -1.4348 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 14 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 19 1 9 3 22 1 10 4 22 1 11 5 22 1 12 10 13 1 13 10 29 1 14 11 13 1 15 11 15 1 16 11 30 1 17 12 37 1 18 12 38 1 19 13 16 1 20 13 28 1 21 14 15 ar 22 14 17 ar 23 15 18 ar 24 16 21 1 25 16 31 1 26 16 32 1 27 17 19 ar 28 17 33 1 29 18 20 ar 30 18 34 1 31 19 20 ar 32 20 22 1 33 21 23 ar 34 21 24 ar 35 23 25 ar 36 23 35 1 37 24 26 ar 38 24 36 1 39 25 27 ar 40 25 39 1 41 26 27 ar 42 26 40 1 43 27 41 1 @MOLECULE BENDROFLUMETHIAZIDE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2911 1.6871 -0.0312 S.O2 1 LIG1 0.0618 2 S 0.4316 4.2006 4.8185 S.O2 1 LIG1 0.0566 3 F -2.8022 5.4515 4.5984 F 1 LIG1 -0.1658 4 F -4.1188 3.7527 4.5767 F 1 LIG1 -0.1658 5 F -2.4000 3.7144 5.8481 F 1 LIG1 -0.1658 6 O 0.6821 0.3171 0.3353 O.2 1 LIG1 -0.1529 7 O 1.2859 2.6633 -0.5007 O.2 1 LIG1 -0.1529 8 O 1.8308 4.2305 4.3654 O.2 1 LIG1 -0.1532 9 O -0.1928 5.4229 5.3439 O.2 1 LIG1 -0.1532 10 N -0.9537 1.5937 -1.2046 N.3 1 LIG1 -0.1696 11 N -2.7905 1.8903 0.2476 N.pl3 1 LIG1 -0.3256 12 N 0.3323 2.9934 6.0395 N.3 1 LIG1 -0.2035 13 C -2.1947 0.9867 -0.7357 C.3 1 LIG1 0.0953 14 C -0.6163 2.3927 1.3306 C.ar 1 LIG1 0.1279 15 C -2.0298 2.4059 1.3135 C.ar 1 LIG1 0.0556 16 C -3.1358 0.7191 -1.9244 C.3 1 LIG1 0.0056 17 C 0.0983 2.9427 2.4071 C.ar 1 LIG1 -0.0066 18 C -2.7096 2.9767 2.4073 C.ar 1 LIG1 -0.0254 19 C -0.5907 3.5129 3.4989 C.ar 1 LIG1 0.1186 20 C -2.0163 3.5266 3.5142 C.ar 1 LIG1 0.0829 21 C -4.4797 0.1473 -1.5048 C.ar 1 LIG1 -0.0443 22 C -2.8398 4.1215 4.6592 C.3 1 LIG1 0.4193 23 C -5.6278 0.9678 -1.4805 C.ar 1 LIG1 -0.0585 24 C -4.5839 -1.2097 -1.1331 C.ar 1 LIG1 -0.0585 25 C -6.8701 0.4347 -1.0848 C.ar 1 LIG1 -0.0615 26 C -5.8265 -1.7421 -0.7377 C.ar 1 LIG1 -0.0615 27 C -6.9697 -0.9200 -0.7132 C.ar 1 LIG1 -0.0617 28 H -1.9655 0.0402 -0.2430 H 1 LIG1 0.0685 29 H -1.1194 2.5030 -1.6348 H 1 LIG1 0.1501 30 H -3.7921 1.8289 0.3699 H 1 LIG1 0.1477 31 H -3.3009 1.6402 -2.4856 H 1 LIG1 0.0345 32 H -2.6644 0.0228 -2.6195 H 1 LIG1 0.0345 33 H 1.1775 2.9197 2.3828 H 1 LIG1 0.0657 34 H -3.7894 2.9913 2.3868 H 1 LIG1 0.0643 35 H -5.5598 2.0084 -1.7627 H 1 LIG1 0.0620 36 H -3.7103 -1.8451 -1.1484 H 1 LIG1 0.0620 37 H 0.7528 2.1115 5.7485 H 1 LIG1 0.1442 38 H -0.6155 2.8938 6.4039 H 1 LIG1 0.1442 39 H -7.7469 1.0652 -1.0665 H 1 LIG1 0.0618 40 H -5.9026 -2.7812 -0.4530 H 1 LIG1 0.0618 41 H -7.9225 -1.3285 -0.4101 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 14 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 19 1 9 3 22 1 10 4 22 1 11 5 22 1 12 10 13 1 13 10 29 1 14 11 13 1 15 11 15 1 16 11 30 1 17 12 37 1 18 12 38 1 19 13 16 1 20 13 28 1 21 14 15 ar 22 14 17 ar 23 15 18 ar 24 16 21 1 25 16 31 1 26 16 32 1 27 17 19 ar 28 17 33 1 29 18 20 ar 30 18 34 1 31 19 20 ar 32 20 22 1 33 21 23 ar 34 21 24 ar 35 23 25 ar 36 23 35 1 37 24 26 ar 38 24 36 1 39 25 27 ar 40 25 39 1 41 26 27 ar 42 26 40 1 43 27 41 1 @MOLECULE TRICHLORMETHIAZIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.2617 -0.8627 -1.8371 Cl 1 LIG1 -0.1012 2 CL -4.5451 1.7376 -2.2933 Cl 1 LIG1 -0.1012 3 CL -3.2241 2.3792 5.3166 Cl 1 LIG1 -0.0815 4 S 0.2888 1.6695 0.1056 S.O2 1 LIG1 0.0619 5 S 0.0315 2.7574 5.4819 S.O2 1 LIG1 0.0574 6 O 1.3785 0.7253 0.3957 O.2 1 LIG1 -0.1529 7 O 0.5635 2.9994 -0.4598 O.2 1 LIG1 -0.1529 8 O 1.4829 2.7382 5.2440 O.2 1 LIG1 -0.1532 9 O -0.6108 3.9418 6.0715 O.2 1 LIG1 -0.1532 10 N -0.8395 0.8783 -0.9116 N.3 1 LIG1 -0.1673 11 N -2.7917 1.3780 0.3224 N.pl3 1 LIG1 -0.3238 12 N -0.3369 1.4142 6.4907 N.3 1 LIG1 -0.2035 13 C -2.1521 1.5124 -0.9861 C.3 1 LIG1 0.1215 14 C -0.7038 1.8778 1.5706 C.ar 1 LIG1 0.1280 15 C -2.1097 1.7129 1.5069 C.ar 1 LIG1 0.0565 16 C -0.0620 2.1938 2.7818 C.ar 1 LIG1 -0.0057 17 C -0.8271 2.3565 3.9544 C.ar 1 LIG1 0.1252 18 C -2.9908 0.8813 -2.1132 C.3 1 LIG1 0.1405 19 C -2.8610 1.8746 2.6891 C.ar 1 LIG1 -0.0186 20 C -2.2341 2.1959 3.9110 C.ar 1 LIG1 0.0691 21 H -2.0183 2.5740 -1.2009 H 1 LIG1 0.0709 22 H -0.9150 -0.1111 -0.6766 H 1 LIG1 0.1502 23 H -3.8023 1.3731 0.3401 H 1 LIG1 0.1477 24 H 1.0115 2.3103 2.8009 H 1 LIG1 0.0658 25 H -2.4692 0.9755 -3.0663 H 1 LIG1 0.0667 26 H -3.9341 1.7500 2.6644 H 1 LIG1 0.0652 27 H 0.2607 1.4045 7.3167 H 1 LIG1 0.1442 28 H -1.3230 1.4128 6.7510 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 2 18 1 3 3 20 1 4 4 6 2 5 4 7 2 6 4 10 1 7 4 14 1 8 5 8 2 9 5 9 2 10 5 12 1 11 5 17 1 12 10 13 1 13 10 22 1 14 11 13 1 15 11 15 1 16 11 23 1 17 12 27 1 18 12 28 1 19 13 18 1 20 13 21 1 21 14 15 ar 22 14 16 ar 23 15 19 ar 24 16 17 ar 25 16 24 1 26 17 20 ar 27 18 25 1 28 19 20 ar 29 19 26 1 @MOLECULE TRICHLORMETHIAZIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.3380 0.2162 -3.3758 Cl 1 LIG1 -0.1012 2 CL -4.6786 0.0944 -1.6531 Cl 1 LIG1 -0.1012 3 CL -3.1810 2.7985 5.3614 Cl 1 LIG1 -0.0815 4 S 0.2026 1.5010 0.1788 S.O2 1 LIG1 0.0619 5 S 0.0965 2.7610 5.5231 S.O2 1 LIG1 0.0574 6 O 0.6015 0.0858 0.2226 O.2 1 LIG1 -0.1529 7 O 1.1961 2.5673 -0.0182 O.2 1 LIG1 -0.1529 8 O 1.5331 2.5479 5.2896 O.2 1 LIG1 -0.1532 9 O -0.3873 4.0360 6.0738 O.2 1 LIG1 -0.1532 10 N -1.0094 1.6794 -1.0181 N.3 1 LIG1 -0.1673 11 N -2.8868 1.6287 0.3928 N.pl3 1 LIG1 -0.3238 12 N -0.4400 1.5085 6.5723 N.3 1 LIG1 -0.2035 13 C -2.2533 0.9635 -0.7452 C.3 1 LIG1 0.1215 14 C -0.7516 1.8600 1.6399 C.ar 1 LIG1 0.1280 15 C -2.1670 1.8775 1.5768 C.ar 1 LIG1 0.0565 16 C -0.0723 2.1334 2.8409 C.ar 1 LIG1 -0.0057 17 C -0.8087 2.4262 4.0066 C.ar 1 LIG1 0.1252 18 C -3.1635 0.9751 -1.9876 C.3 1 LIG1 0.1405 19 C -2.8896 2.1740 2.7508 C.ar 1 LIG1 -0.0186 20 C -2.2248 2.4459 3.9647 C.ar 1 LIG1 0.0691 21 H -2.0238 -0.0687 -0.4747 H 1 LIG1 0.0709 22 H -1.1767 2.6635 -1.2252 H 1 LIG1 0.1502 23 H -3.8907 1.5393 0.4688 H 1 LIG1 0.1477 24 H 1.0074 2.1156 2.8579 H 1 LIG1 0.0658 25 H -3.4299 1.9913 -2.2804 H 1 LIG1 0.0667 26 H -3.9696 2.1957 2.7255 H 1 LIG1 0.0652 27 H 0.1528 1.4476 7.3997 H 1 LIG1 0.1442 28 H -1.4176 1.6420 6.8303 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 2 18 1 3 3 20 1 4 4 6 2 5 4 7 2 6 4 10 1 7 4 14 1 8 5 8 2 9 5 9 2 10 5 12 1 11 5 17 1 12 10 13 1 13 10 22 1 14 11 13 1 15 11 15 1 16 11 23 1 17 12 27 1 18 12 28 1 19 13 18 1 20 13 21 1 21 14 15 ar 22 14 16 ar 23 15 19 ar 24 16 17 ar 25 16 24 1 26 17 20 ar 27 18 25 1 28 19 20 ar 29 19 26 1 @MOLECULE CHLORTHALIDONE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5371 4.5720 0.6400 Cl 1 LIG1 -0.0815 2 S 0.1798 1.4277 0.0464 S.O2 1 LIG1 0.0574 3 O -3.8255 0.5945 5.0119 O.3 1 LIG1 -0.3639 4 O -1.8890 -3.2380 4.3115 O.2 1 LIG1 -0.2701 5 O 0.2017 -0.0425 0.0001 O.2 1 LIG1 -0.1532 6 O 1.4368 2.1912 0.0377 O.2 1 LIG1 -0.1532 7 N -2.6445 -1.0946 3.8743 N.am 1 LIG1 -0.2761 8 N -0.7626 1.9591 -1.2915 N.3 1 LIG1 -0.2035 9 C -2.5691 0.2612 4.4554 C.3 1 LIG1 0.1867 10 C -1.5657 0.0308 5.5682 C.ar 1 LIG1 0.0189 11 C -2.0588 1.3214 3.4729 C.ar 1 LIG1 0.0088 12 C -1.2270 -1.3103 5.6103 C.ar 1 LIG1 0.0446 13 C -1.9514 -2.0328 4.5431 C.2 1 LIG1 0.2470 14 C -1.2782 0.9648 2.3482 C.ar 1 LIG1 -0.0261 15 C -1.0180 0.9493 6.4825 C.ar 1 LIG1 -0.0532 16 C -2.3378 2.6884 3.6993 C.ar 1 LIG1 -0.0524 17 C -0.7999 1.9522 1.4608 C.ar 1 LIG1 0.1236 18 C -0.3204 -1.8235 6.5533 C.ar 1 LIG1 -0.0492 19 C -0.1017 0.4598 7.4417 C.ar 1 LIG1 -0.0613 20 C -1.8627 3.6750 2.8151 C.ar 1 LIG1 -0.0411 21 C -1.0943 3.3173 1.6911 C.ar 1 LIG1 0.0673 22 C 0.2446 -0.9144 7.4767 C.ar 1 LIG1 -0.0610 23 H -3.2266 -1.3042 3.0771 H 1 LIG1 0.1524 24 H -1.0337 -0.0706 2.1659 H 1 LIG1 0.0642 25 H -1.2896 1.9941 6.4543 H 1 LIG1 0.0622 26 H -2.9161 2.9922 4.5597 H 1 LIG1 0.0622 27 H -0.0639 -2.8728 6.5724 H 1 LIG1 0.0625 28 H -4.4058 0.8486 4.3110 H 1 LIG1 0.2127 29 H -2.0876 4.7145 3.0042 H 1 LIG1 0.0633 30 H 0.3374 1.1399 8.1567 H 1 LIG1 0.0618 31 H 0.9457 -1.2708 8.2170 H 1 LIG1 0.0618 32 H -0.8389 2.9755 -1.3268 H 1 LIG1 0.1442 33 H -1.6620 1.4821 -1.3443 H 1 LIG1 0.1442 @BOND 1 1 21 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 17 1 6 3 28 1 7 3 9 1 8 4 13 2 9 7 9 1 10 7 13 am 11 7 23 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 11 1 16 10 12 ar 17 10 15 ar 18 11 14 ar 19 11 16 ar 20 12 13 1 21 12 18 ar 22 14 17 ar 23 14 24 1 24 15 19 ar 25 15 25 1 26 16 20 ar 27 16 26 1 28 17 21 ar 29 18 22 ar 30 18 27 1 31 19 22 ar 32 19 30 1 33 20 21 ar 34 20 29 1 35 22 31 1 @MOLECULE CHLORTHALIDONE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5123 4.5994 0.6463 Cl 1 LIG1 -0.0815 2 S 0.2542 1.4611 0.0838 S.O2 1 LIG1 0.0574 3 O -3.8689 0.6117 4.9704 O.3 1 LIG1 -0.3639 4 O -2.0212 -3.2383 4.1835 O.2 1 LIG1 -0.2701 5 O 0.2947 -0.0089 0.0436 O.2 1 LIG1 -0.1532 6 O 1.5020 2.2392 0.1114 O.2 1 LIG1 -0.1532 7 N -2.7250 -1.0683 3.7912 N.am 1 LIG1 -0.2761 8 N -0.6522 1.9771 -1.2847 N.3 1 LIG1 -0.2035 9 C -2.6200 0.2718 4.4019 C.3 1 LIG1 0.1867 10 C -1.6186 -0.0040 5.5053 C.ar 1 LIG1 0.0189 11 C -2.0921 1.3396 3.4369 C.ar 1 LIG1 0.0088 12 C -1.3107 -1.3531 5.5189 C.ar 1 LIG1 0.0446 13 C -2.0537 -2.0366 4.4388 C.2 1 LIG1 0.2470 14 C -1.2721 0.9889 2.3387 C.ar 1 LIG1 -0.0261 15 C -1.0450 0.8840 6.4338 C.ar 1 LIG1 -0.0532 16 C -2.3909 2.7045 3.6516 C.ar 1 LIG1 -0.0524 17 C -0.7752 1.9789 1.4647 C.ar 1 LIG1 0.1236 18 C -0.4130 -1.9058 6.4481 C.ar 1 LIG1 -0.0492 19 C -0.1372 0.3543 7.3795 C.ar 1 LIG1 -0.0613 20 C -1.8972 3.6938 2.7806 C.ar 1 LIG1 -0.0411 21 C -1.0901 3.3415 1.6824 C.ar 1 LIG1 0.0673 22 C 0.1761 -1.0283 7.3869 C.ar 1 LIG1 -0.0610 23 H -3.3224 -1.2455 2.9974 H 1 LIG1 0.1524 24 H -1.0128 -0.0448 2.1675 H 1 LIG1 0.0642 25 H -1.2885 1.9362 6.4254 H 1 LIG1 0.0622 26 H -3.0011 3.0070 4.4898 H 1 LIG1 0.0622 27 H -0.1807 -2.9608 6.4452 H 1 LIG1 0.0625 28 H -3.7196 1.2346 5.6648 H 1 LIG1 0.2127 29 H -2.1387 4.7314 2.9594 H 1 LIG1 0.0633 30 H 0.3218 1.0098 8.1050 H 1 LIG1 0.0618 31 H 0.8716 -1.4154 8.1170 H 1 LIG1 0.0618 32 H -0.7393 2.9924 -1.3257 H 1 LIG1 0.1442 33 H -1.5441 1.4896 -1.3630 H 1 LIG1 0.1442 @BOND 1 1 21 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 17 1 6 3 28 1 7 3 9 1 8 4 13 2 9 7 9 1 10 7 13 am 11 7 23 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 11 1 16 10 12 ar 17 10 15 ar 18 11 14 ar 19 11 16 ar 20 12 13 1 21 12 18 ar 22 14 17 ar 23 14 24 1 24 15 19 ar 25 15 25 1 26 16 20 ar 27 16 26 1 28 17 21 ar 29 18 22 ar 30 18 27 1 31 19 22 ar 32 19 30 1 33 20 21 ar 34 20 29 1 35 22 31 1 @MOLECULE DEXTROTHYROXINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 1.0285 0.0877 2.8686 I 1 LIG1 -0.0400 2 I 0.6987 -0.3966 -3.2128 I 1 LIG1 -0.0400 3 I 5.7788 2.3060 -1.5626 I 1 LIG1 -0.0399 4 I 1.9953 5.7181 1.7968 I 1 LIG1 -0.0399 5 O 0.6498 0.8948 -0.2731 O.3 1 LIG1 -0.4539 6 O -0.0393 -5.6593 2.2684 O.3 1 LIG1 -0.4795 7 OXT -1.4458 -4.9874 0.6116 O.2 1 LIG1 -0.2492 8 O 4.6440 4.7454 0.2178 O.3 1 LIG1 -0.5047 9 N 1.2204 -7.0112 -0.0461 N.3 1 LIG1 -0.3181 10 C 1.9540 -4.6616 0.1305 C.3 1 LIG1 -0.0020 11 CA 0.7637 -5.6230 -0.0728 C.3 1 LIG1 0.1072 12 C 1.6135 -3.1836 0.0306 C.ar 1 LIG1 -0.0432 13 C 1.3782 -2.5974 -1.2290 C.ar 1 LIG1 -0.0418 14 C 1.5184 -2.3935 1.1943 C.ar 1 LIG1 -0.0418 15 C 0.9711 -0.4352 -0.1623 C.ar 1 LIG1 0.1545 16 C 1.1928 -1.0264 1.1032 C.ar 1 LIG1 0.0569 17 C 1.0538 -1.2308 -1.3262 C.ar 1 LIG1 0.0569 18 C -0.3427 -5.3982 0.9642 C.2 1 LIG1 0.3220 19 C 1.6576 1.8238 -0.1674 C.ar 1 LIG1 0.1307 20 C 1.4089 3.0049 0.5588 C.ar 1 LIG1 -0.0026 21 C 2.9193 1.6405 -0.7772 C.ar 1 LIG1 -0.0026 22 C 3.9222 2.6202 -0.6478 C.ar 1 LIG1 0.0592 23 C 2.4090 3.9871 0.6939 C.ar 1 LIG1 0.0592 24 C 3.6703 3.7961 0.0904 C.ar 1 LIG1 0.1432 25 H 2.7200 -4.8727 -0.6169 H 1 LIG1 0.0334 26 H 2.4274 -4.8536 1.0950 H 1 LIG1 0.0334 27 HA 0.3358 -5.4356 -1.0586 H 1 LIG1 0.0577 28 H 1.4416 -3.1972 -2.1252 H 1 LIG1 0.0632 29 H 1.6853 -2.8376 2.1649 H 1 LIG1 0.0632 30 H1 0.4725 -7.6508 -0.2739 H 1 LIG1 0.1190 31 H2 1.9519 -7.1767 -0.7223 H 1 LIG1 0.1190 32 H 0.4450 3.1544 1.0228 H 1 LIG1 0.0666 33 H 3.1274 0.7486 -1.3491 H 1 LIG1 0.0666 34 H -0.7708 -5.4958 2.8429 H 1 LIG1 0.2951 35 H 5.4448 4.5127 -0.2272 H 1 LIG1 0.2922 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 1 8 6 34 1 9 7 18 2 10 8 24 1 11 8 35 1 12 9 30 1 13 9 31 1 14 9 11 1 15 10 11 1 16 10 12 1 17 10 25 1 18 10 26 1 19 11 18 1 20 11 27 1 21 12 13 ar 22 12 14 ar 23 13 17 ar 24 13 28 1 25 14 16 ar 26 14 29 1 27 15 16 ar 28 15 17 ar 29 19 20 ar 30 19 21 ar 31 20 23 ar 32 20 32 1 33 21 22 ar 34 21 33 1 35 22 24 ar 36 23 24 ar @MOLECULE DEXTROTHYROXINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 0.2632 0.5568 2.6210 I 1 LIG1 -0.0400 2 I 1.6064 -0.8616 -3.1679 I 1 LIG1 -0.0400 3 I 6.1412 2.0714 -0.5874 I 1 LIG1 -0.0399 4 I 1.7233 5.9551 1.0384 I 1 LIG1 -0.0399 5 O 0.8013 0.8684 -0.5848 O.3 1 LIG1 -0.4539 6 O -0.0180 -6.1938 -1.0100 O.3 1 LIG1 -0.4795 7 OXT -1.5624 -4.8863 0.0302 O.2 1 LIG1 -0.2492 8 O 4.6619 4.7545 0.4233 O.3 1 LIG1 -0.5047 9 N 0.7732 -6.7073 1.7598 N.3 1 LIG1 -0.3181 10 C 1.7073 -4.5550 0.9974 C.3 1 LIG1 -0.0020 11 CA 0.4284 -5.3715 1.2788 C.3 1 LIG1 0.1072 12 C 1.4721 -3.1128 0.5789 C.ar 1 LIG1 -0.0432 13 C 1.6208 -2.7280 -0.7690 C.ar 1 LIG1 -0.0418 14 C 1.0906 -2.1534 1.5381 C.ar 1 LIG1 -0.0418 15 C 1.0236 -0.4281 -0.1922 C.ar 1 LIG1 0.1545 16 C 0.8613 -0.8167 1.1578 C.ar 1 LIG1 0.0569 17 C 1.3922 -1.3935 -1.1549 C.ar 1 LIG1 0.0569 18 C -0.4783 -5.4641 0.0468 C.2 1 LIG1 0.3220 19 C 1.7786 1.8041 -0.3413 C.ar 1 LIG1 0.1307 20 C 1.3887 3.0826 0.1031 C.ar 1 LIG1 -0.0026 21 C 3.1508 1.5307 -0.5408 C.ar 1 LIG1 -0.0026 22 C 4.1190 2.5202 -0.2838 C.ar 1 LIG1 0.0592 23 C 2.3527 4.0753 0.3643 C.ar 1 LIG1 0.0592 24 C 3.7225 3.7955 0.1718 C.ar 1 LIG1 0.1432 25 H 2.3086 -5.0531 0.2348 H 1 LIG1 0.0334 26 H 2.3285 -4.5396 1.8941 H 1 LIG1 0.0334 27 HA -0.1347 -4.8715 2.0679 H 1 LIG1 0.0577 28 H 1.9036 -3.4577 -1.5137 H 1 LIG1 0.0632 29 H 0.9651 -2.4437 2.5710 H 1 LIG1 0.0632 30 H1 -0.0510 -7.2441 1.9899 H 1 LIG1 0.1190 31 H2 1.2754 -7.2339 1.0589 H 1 LIG1 0.1190 32 H 0.3414 3.3004 0.2523 H 1 LIG1 0.0666 33 H 3.4712 0.5616 -0.8930 H 1 LIG1 0.0666 34 H -0.6290 -6.1984 -1.7305 H 1 LIG1 0.2951 35 H 5.5439 4.4571 0.2590 H 1 LIG1 0.2922 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 1 8 6 34 1 9 7 18 2 10 8 24 1 11 8 35 1 12 9 30 1 13 9 31 1 14 9 11 1 15 10 11 1 16 10 12 1 17 10 25 1 18 10 26 1 19 11 18 1 20 11 27 1 21 12 13 ar 22 12 14 ar 23 13 17 ar 24 13 28 1 25 14 16 ar 26 14 29 1 27 15 16 ar 28 15 17 ar 29 19 20 ar 30 19 21 ar 31 20 23 ar 32 20 32 1 33 21 22 ar 34 21 33 1 35 22 24 ar 36 23 24 ar @MOLECULE ETHOSUXIMIDE 21 21 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9123 -0.5077 -0.0596 O.2 1 LIG1 -0.2748 2 O 1.5766 3.2458 0.2001 O.2 1 LIG1 -0.2754 3 N 0.0891 1.5233 0.0954 N.am 1 LIG1 -0.2559 4 C 1.5300 -0.3588 0.0449 C.3 1 LIG1 0.0525 5 C 2.3605 0.9489 0.0988 C.3 1 LIG1 0.0380 6 C 1.8059 -1.2239 1.3066 C.3 1 LIG1 -0.0417 7 C 0.0939 0.1936 0.0283 C.2 1 LIG1 0.2256 8 C 1.8115 -1.1354 -1.2594 C.3 1 LIG1 -0.0508 9 C 1.3092 2.0481 0.1391 C.2 1 LIG1 0.2202 10 C 1.0387 -2.5535 1.4219 C.3 1 LIG1 -0.0643 11 H 2.9933 1.0125 0.9850 H 1 LIG1 0.0368 12 H 2.9975 1.0790 -0.7770 H 1 LIG1 0.0368 13 H 2.8731 -1.4449 1.3510 H 1 LIG1 0.0273 14 H 1.5953 -0.6337 2.2000 H 1 LIG1 0.0273 15 H 1.1522 -1.9961 -1.3737 H 1 LIG1 0.0240 16 H 1.6681 -0.5051 -2.1382 H 1 LIG1 0.0240 17 H 2.8386 -1.5005 -1.2836 H 1 LIG1 0.0240 18 H -0.7546 2.0765 0.0988 H 1 LIG1 0.1575 19 H 1.3262 -3.0774 2.3336 H 1 LIG1 0.0230 20 H -0.0393 -2.4043 1.4668 H 1 LIG1 0.0230 21 H 1.2550 -3.2204 0.5878 H 1 LIG1 0.0230 @BOND 1 1 7 2 2 2 9 2 3 3 7 am 4 3 9 am 5 3 18 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 11 1 12 5 12 1 13 6 10 1 14 6 13 1 15 6 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE ETHOSUXIMIDE 21 21 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9068 -0.3979 0.7090 O.2 1 LIG1 -0.2748 2 O 1.5727 3.1318 -0.6112 O.2 1 LIG1 -0.2754 3 N 0.0893 1.5091 -0.0140 N.am 1 LIG1 -0.2559 4 C 1.5334 -0.2907 0.5306 C.3 1 LIG1 0.0525 5 C 2.3611 0.9492 0.1064 C.3 1 LIG1 0.0380 6 C 1.7910 -1.4704 -0.4484 C.3 1 LIG1 -0.0417 7 C 0.0969 0.2492 0.4163 C.2 1 LIG1 0.2256 8 C 1.8359 -0.6793 1.9938 C.3 1 LIG1 -0.0508 9 C 1.3078 1.9980 -0.2189 C.2 1 LIG1 0.2202 10 C 1.0239 -2.7782 -0.1817 C.3 1 LIG1 -0.0643 11 H 3.0113 1.3135 0.9029 H 1 LIG1 0.0368 12 H 2.9802 0.7647 -0.7725 H 1 LIG1 0.0368 13 H 1.5659 -1.1482 -1.4664 H 1 LIG1 0.0273 14 H 2.8577 -1.6982 -0.4463 H 1 LIG1 0.0273 15 H 1.1796 -1.4734 2.3506 H 1 LIG1 0.0240 16 H 2.8637 -1.0266 2.1021 H 1 LIG1 0.0240 17 H 1.7051 0.1690 2.6673 H 1 LIG1 0.0240 18 H -0.7552 2.0424 -0.1568 H 1 LIG1 0.1575 19 H 1.2981 -3.5335 -0.9183 H 1 LIG1 0.0230 20 H 1.2539 -3.1904 0.8003 H 1 LIG1 0.0230 21 H -0.0549 -2.6439 -0.2496 H 1 LIG1 0.0230 @BOND 1 1 7 2 2 2 9 2 3 3 7 am 4 3 9 am 5 3 18 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 11 1 12 5 12 1 13 6 10 1 14 6 13 1 15 6 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE PROPIOMAZINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.6069 1.5225 0.4238 S.3 1 LIG1 -0.0857 2 O 0.2046 -5.1831 -0.8127 O.2 1 LIG1 -0.2921 3 N 2.6737 -0.7076 -0.0577 N.pl3 1 LIG1 -0.2968 4 N 5.2876 -1.9406 2.4372 N.3 1 LIG1 -0.3042 5 C 4.2176 -1.0593 1.9288 C.3 1 LIG1 0.0231 6 C 3.6480 -1.6065 0.5867 C.3 1 LIG1 0.0327 7 C 1.3255 -1.1218 -0.0729 C.ar 1 LIG1 0.0486 8 C 3.1168 0.5986 -0.3529 C.ar 1 LIG1 0.0479 9 C 3.0724 -0.9182 2.9609 C.3 1 LIG1 -0.0480 10 C 0.2826 -0.1920 0.1527 C.ar 1 LIG1 0.0341 11 C 2.2605 1.7122 -0.1666 C.ar 1 LIG1 0.0341 12 C 0.9800 -2.4723 -0.3271 C.ar 1 LIG1 -0.0288 13 C 4.4319 0.8314 -0.8282 C.ar 1 LIG1 -0.0393 14 C 5.7947 -1.5094 3.7391 C.3 1 LIG1 -0.0127 15 C 6.4418 -1.9642 1.5393 C.3 1 LIG1 -0.0127 16 C -0.3649 -2.9086 -0.3200 C.ar 1 LIG1 0.0192 17 C -1.0589 -0.6179 0.1709 C.ar 1 LIG1 -0.0455 18 C 2.7187 3.0186 -0.4316 C.ar 1 LIG1 -0.0462 19 C -1.3843 -1.9658 -0.0591 C.ar 1 LIG1 -0.0501 20 C 4.8837 2.1367 -1.0987 C.ar 1 LIG1 -0.0599 21 C 4.0277 3.2330 -0.8976 C.ar 1 LIG1 -0.0606 22 C -0.6696 -4.3447 -0.5878 C.2 1 LIG1 0.1630 23 C -2.1467 -4.7683 -0.5763 C.3 1 LIG1 0.0076 24 C -2.3703 -6.2612 -0.8661 C.3 1 LIG1 -0.0582 25 H 4.6514 -0.0718 1.7678 H 1 LIG1 0.0475 26 H 3.2197 -2.5825 0.8065 H 1 LIG1 0.0483 27 H 4.4256 -1.8068 -0.1454 H 1 LIG1 0.0483 28 H 3.3861 -0.3915 3.8613 H 1 LIG1 0.0245 29 H 2.2425 -0.3370 2.5610 H 1 LIG1 0.0245 30 H 2.6778 -1.8918 3.2535 H 1 LIG1 0.0245 31 H 1.7568 -3.1888 -0.5499 H 1 LIG1 0.0643 32 H 5.1150 0.0137 -0.9988 H 1 LIG1 0.0636 33 H 6.1197 -0.4682 3.7141 H 1 LIG1 0.0391 34 H 5.0437 -1.6212 4.5202 H 1 LIG1 0.0391 35 H 6.6432 -2.1213 4.0480 H 1 LIG1 0.0391 36 H 6.8137 -0.9574 1.3437 H 1 LIG1 0.0391 37 H 7.2570 -2.5448 1.9731 H 1 LIG1 0.0391 38 H 6.2132 -2.4393 0.5873 H 1 LIG1 0.0391 39 H -1.8483 0.0960 0.3554 H 1 LIG1 0.0629 40 H 2.0620 3.8627 -0.2790 H 1 LIG1 0.0629 41 H -2.4260 -2.2491 -0.0401 H 1 LIG1 0.0625 42 H 5.8890 2.2958 -1.4602 H 1 LIG1 0.0618 43 H 4.3731 4.2358 -1.1021 H 1 LIG1 0.0618 44 H -2.5703 -4.5250 0.3983 H 1 LIG1 0.0342 45 H -2.6841 -4.1750 -1.3163 H 1 LIG1 0.0342 46 H -3.4334 -6.5008 -0.8451 H 1 LIG1 0.0234 47 H -1.9903 -6.5374 -1.8504 H 1 LIG1 0.0234 48 H -1.8767 -6.8897 -0.1239 H 1 LIG1 0.0234 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 14 1 8 4 15 1 9 4 5 1 10 5 6 1 11 5 9 1 12 5 25 1 13 6 26 1 14 6 27 1 15 7 10 ar 16 7 12 ar 17 8 11 ar 18 8 13 ar 19 9 28 1 20 9 29 1 21 9 30 1 22 10 17 ar 23 11 18 ar 24 12 16 ar 25 12 31 1 26 13 20 ar 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 36 1 32 15 37 1 33 15 38 1 34 16 19 ar 35 16 22 1 36 17 19 ar 37 17 39 1 38 18 21 ar 39 18 40 1 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 43 1 44 22 23 1 45 23 24 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE PROPIOMAZINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2935 1.3600 0.4446 S.3 1 LIG1 -0.0857 2 O 1.3444 -5.3477 -0.3098 O.2 1 LIG1 -0.2921 3 N 2.7702 -0.3921 -0.0818 N.pl3 1 LIG1 -0.2968 4 N 4.9086 -2.2158 2.4959 N.3 1 LIG1 -0.3042 5 C 3.7748 -1.3981 2.0218 C.3 1 LIG1 0.0231 6 C 3.9479 -1.0480 0.5145 C.3 1 LIG1 0.0327 7 C 1.5458 -1.0879 0.0039 C.ar 1 LIG1 0.0486 8 C 2.9016 0.9634 -0.4493 C.ar 1 LIG1 0.0479 9 C 3.6353 -0.0923 2.8412 C.3 1 LIG1 -0.0480 10 C 0.3372 -0.3948 0.2511 C.ar 1 LIG1 0.0341 11 C 1.8361 1.8750 -0.2431 C.ar 1 LIG1 0.0341 12 C 1.4980 -2.4974 -0.1367 C.ar 1 LIG1 -0.0288 13 C 4.0932 1.4469 -1.0458 C.ar 1 LIG1 -0.0393 14 C 4.8574 -2.4649 3.9357 C.3 1 LIG1 -0.0127 15 C 4.9227 -3.5320 1.8576 C.3 1 LIG1 -0.0127 16 C 0.2857 -3.2152 -0.0209 C.ar 1 LIG1 0.0192 17 C -0.8745 -1.1004 0.3728 C.ar 1 LIG1 -0.0455 18 C 1.9819 3.2354 -0.5822 C.ar 1 LIG1 -0.0462 19 C -0.9043 -2.4995 0.2400 C.ar 1 LIG1 -0.0501 20 C 4.2325 2.8042 -1.3920 C.ar 1 LIG1 -0.0599 21 C 3.1787 3.7025 -1.1531 C.ar 1 LIG1 -0.0606 22 C 0.3068 -4.7020 -0.1628 C.2 1 LIG1 0.1630 23 C -1.0221 -5.4645 -0.1289 C.3 1 LIG1 0.0076 24 C -1.7794 -5.3766 -1.4618 C.3 1 LIG1 -0.0582 25 H 2.8656 -1.9829 2.1652 H 1 LIG1 0.0475 26 H 4.1717 -1.9180 -0.0967 H 1 LIG1 0.0483 27 H 4.8398 -0.4289 0.4422 H 1 LIG1 0.0483 28 H 4.5635 0.4800 2.8398 H 1 LIG1 0.0245 29 H 2.8550 0.5513 2.4363 H 1 LIG1 0.0245 30 H 3.3501 -0.2796 3.8758 H 1 LIG1 0.0245 31 H 2.4050 -3.0457 -0.3406 H 1 LIG1 0.0643 32 H 4.9149 0.7817 -1.2639 H 1 LIG1 0.0636 33 H 5.6536 -3.1451 4.2410 H 1 LIG1 0.0391 34 H 5.0078 -1.5494 4.5067 H 1 LIG1 0.0391 35 H 3.9038 -2.9064 4.2291 H 1 LIG1 0.0391 36 H 5.7138 -4.1553 2.2764 H 1 LIG1 0.0391 37 H 3.9747 -4.0531 1.9997 H 1 LIG1 0.0391 38 H 5.1248 -3.4725 0.7901 H 1 LIG1 0.0391 39 H -1.7918 -0.5653 0.5706 H 1 LIG1 0.0629 40 H 1.1681 3.9249 -0.4115 H 1 LIG1 0.0629 41 H -1.8555 -2.9989 0.3416 H 1 LIG1 0.0625 42 H 5.1487 3.1546 -1.8440 H 1 LIG1 0.0618 43 H 3.2836 4.7448 -1.4163 H 1 LIG1 0.0618 44 H -0.8088 -6.5106 0.0926 H 1 LIG1 0.0342 45 H -1.6398 -5.1047 0.6933 H 1 LIG1 0.0342 46 H -2.6967 -5.9640 -1.4207 H 1 LIG1 0.0234 47 H -2.0567 -4.3505 -1.7045 H 1 LIG1 0.0234 48 H -1.1773 -5.7640 -2.2845 H 1 LIG1 0.0234 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 14 1 8 4 15 1 9 4 5 1 10 5 6 1 11 5 9 1 12 5 25 1 13 6 26 1 14 6 27 1 15 7 10 ar 16 7 12 ar 17 8 11 ar 18 8 13 ar 19 9 28 1 20 9 29 1 21 9 30 1 22 10 17 ar 23 11 18 ar 24 12 16 ar 25 12 31 1 26 13 20 ar 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 36 1 32 15 37 1 33 15 38 1 34 16 19 ar 35 16 22 1 36 17 19 ar 37 17 39 1 38 18 21 ar 39 18 40 1 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 43 1 44 22 23 1 45 23 24 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE COLCHICINE 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6415 1.7912 -0.7705 O.3 1 LIG1 -0.4907 2 O -0.9462 0.4223 -3.1853 O.3 1 LIG1 -0.4885 3 O -0.6595 -2.3561 -3.2769 O.3 1 LIG1 -0.4913 4 O -1.2135 3.3609 5.0613 O.3 1 LIG1 -0.4913 5 O 0.8351 1.8721 5.7035 O.2 1 LIG1 -0.2840 6 O 4.6642 -1.4085 0.8979 O.2 1 LIG1 -0.2761 7 N 3.3959 -0.4507 2.5168 N.am 1 LIG1 -0.3087 8 C 2.0666 -0.6928 1.9426 C.3 1 LIG1 0.0493 9 C 1.6702 -2.1814 2.0697 C.3 1 LIG1 -0.0263 10 C 0.2323 -2.4700 1.6073 C.3 1 LIG1 -0.0249 11 C 0.9536 0.2245 2.5030 C.ar 1 LIG1 -0.0157 12 C -0.1244 -1.6858 0.3541 C.ar 1 LIG1 -0.0324 13 C -0.2772 -0.2751 0.3991 C.ar 1 LIG1 0.0312 14 C -0.1286 0.4644 1.7004 C.ar 1 LIG1 -0.0088 15 C -0.5762 0.4137 -0.8101 C.ar 1 LIG1 0.1731 16 C -0.2743 -2.3851 -0.8565 C.ar 1 LIG1 -0.0123 17 C 1.1547 0.6762 3.7700 C.ar 1 LIG1 -0.0057 18 C -1.1622 1.2871 1.9852 C.ar 1 LIG1 -0.0500 19 C -0.7262 -0.2982 -2.0319 C.ar 1 LIG1 0.2041 20 C -0.5675 -1.7078 -2.0614 C.ar 1 LIG1 0.1655 21 C 0.3997 1.6598 4.5720 C.ar 1 LIG1 0.2206 22 C 4.5667 -0.8142 1.9707 C.2 1 LIG1 0.2104 23 C -1.4274 2.1375 2.9865 C.ar 1 LIG1 -0.0155 24 C -0.7984 2.4097 4.1491 C.ar 1 LIG1 0.1665 25 C 5.8190 -0.4478 2.7589 C.3 1 LIG1 0.0122 26 C -1.7730 2.4056 -1.3736 C.3 1 LIG1 0.0790 27 C -2.0168 -0.0050 -4.0177 C.3 1 LIG1 0.0791 28 C -0.5014 -3.7671 -3.3167 C.3 1 LIG1 0.0790 29 C -2.3392 4.1716 4.7482 C.3 1 LIG1 0.0790 30 H 2.1929 -0.4467 0.8865 H 1 LIG1 0.0548 31 H 2.3481 -2.7710 1.4515 H 1 LIG1 0.0289 32 H 1.8066 -2.5363 3.0919 H 1 LIG1 0.0289 33 H 0.1045 -3.5405 1.4433 H 1 LIG1 0.0314 34 H -0.4761 -2.2079 2.3943 H 1 LIG1 0.0314 35 H 3.4264 0.0428 3.3967 H 1 LIG1 0.1493 36 H -0.1345 -3.4550 -0.8403 H 1 LIG1 0.0658 37 H 1.8828 0.1214 4.3424 H 1 LIG1 0.0660 38 H -1.9813 1.2281 1.2823 H 1 LIG1 0.0625 39 H -2.3493 2.6712 2.8235 H 1 LIG1 0.0655 40 H 6.7164 -0.7812 2.2366 H 1 LIG1 0.0322 41 H 5.8831 0.6324 2.8920 H 1 LIG1 0.0322 42 H 5.8017 -0.9185 3.7422 H 1 LIG1 0.0322 43 H -2.0397 3.2964 -0.8052 H 1 LIG1 0.0660 44 H -1.5489 2.7239 -2.3917 H 1 LIG1 0.0660 45 H -2.6461 1.7508 -1.3877 H 1 LIG1 0.0660 46 H -2.4735 0.8664 -4.4865 H 1 LIG1 0.0660 47 H -1.6564 -0.6529 -4.8167 H 1 LIG1 0.0660 48 H -2.7973 -0.5258 -3.4602 H 1 LIG1 0.0660 49 H 0.4935 -4.0669 -2.9846 H 1 LIG1 0.0660 50 H -1.2549 -4.2712 -2.7101 H 1 LIG1 0.0660 51 H -0.6222 -4.1120 -4.3435 H 1 LIG1 0.0660 52 H -2.4878 4.8981 5.5469 H 1 LIG1 0.0660 53 H -2.1891 4.7298 3.8230 H 1 LIG1 0.0660 54 H -3.2514 3.5781 4.6739 H 1 LIG1 0.0660 @BOND 1 1 15 1 2 1 26 1 3 2 19 1 4 2 27 1 5 3 20 1 6 3 28 1 7 4 24 1 8 4 29 1 9 5 21 2 10 6 22 2 11 7 22 am 12 7 35 1 13 7 8 1 14 8 9 1 15 8 11 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 14 ar 24 11 17 ar 25 12 13 ar 26 12 16 ar 27 13 14 1 28 13 15 ar 29 14 18 ar 30 15 19 ar 31 16 20 ar 32 16 36 1 33 17 21 ar 34 17 37 1 35 18 23 ar 36 18 38 1 37 19 20 ar 38 21 24 ar 39 22 25 1 40 23 24 ar 41 23 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @MOLECULE COLCHICINE 54 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.6058 -0.4612 0.8109 O.3 1 LIG1 -0.4907 2 O -3.0547 -1.8669 -1.5583 O.3 1 LIG1 -0.4885 3 O -0.9307 -2.4355 -3.2848 O.3 1 LIG1 -0.4913 4 O -0.7992 3.7132 4.7455 O.3 1 LIG1 -0.4913 5 O 1.3370 2.3106 5.2793 O.2 1 LIG1 -0.2840 6 O 4.3529 -1.1344 3.5565 O.2 1 LIG1 -0.2761 7 N 2.2358 -1.9116 3.2233 N.am 1 LIG1 -0.3087 8 C 1.7461 -1.1264 2.0756 C.3 1 LIG1 0.0493 9 C 2.7863 -0.8937 0.9516 C.3 1 LIG1 -0.0263 10 C 2.2238 -0.1026 -0.2408 C.3 1 LIG1 -0.0249 11 C 0.9547 0.1613 2.4139 C.ar 1 LIG1 -0.0157 12 C 0.8069 -0.5266 -0.5909 C.ar 1 LIG1 -0.0324 13 C -0.2740 -0.2338 0.2808 C.ar 1 LIG1 0.0312 14 C -0.0437 0.5340 1.5537 C.ar 1 LIG1 -0.0088 15 C -1.5762 -0.6809 -0.0806 C.ar 1 LIG1 0.1731 16 C 0.5930 -1.2345 -1.7869 C.ar 1 LIG1 -0.0123 17 C 1.3450 0.8055 3.5452 C.ar 1 LIG1 -0.0057 18 C -0.8556 1.6053 1.6935 C.ar 1 LIG1 -0.0500 19 C -1.7876 -1.3970 -1.2905 C.ar 1 LIG1 0.2041 20 C -0.6961 -1.6850 -2.1499 C.ar 1 LIG1 0.1655 21 C 0.7633 1.9681 4.2455 C.ar 1 LIG1 0.2206 22 C 3.4304 -1.8951 3.8420 C.2 1 LIG1 0.2104 23 C -1.0468 2.5108 2.6626 C.ar 1 LIG1 -0.0155 24 C -0.4262 2.7398 3.8385 C.ar 1 LIG1 0.1665 25 C 3.6003 -2.8943 4.9806 C.3 1 LIG1 0.0122 26 C -3.7988 0.1149 0.2945 C.3 1 LIG1 0.0790 27 C -3.5819 -1.5980 -2.8511 C.3 1 LIG1 0.0791 28 C 0.1550 -2.7247 -4.1538 C.3 1 LIG1 0.0790 29 C -1.9559 4.4965 4.4797 C.3 1 LIG1 0.0790 30 H 1.0223 -1.8449 1.6905 H 1 LIG1 0.0548 31 H 3.6711 -0.3719 1.3123 H 1 LIG1 0.0289 32 H 3.1256 -1.8674 0.5962 H 1 LIG1 0.0289 33 H 2.2178 0.9640 -0.0124 H 1 LIG1 0.0314 34 H 2.8842 -0.2131 -1.1017 H 1 LIG1 0.0314 35 H 1.5720 -2.5818 3.5835 H 1 LIG1 0.1493 36 H 1.4499 -1.4430 -2.4087 H 1 LIG1 0.0658 37 H 2.3146 0.5229 3.9191 H 1 LIG1 0.0660 38 H -1.4711 1.8090 0.8283 H 1 LIG1 0.0625 39 H -1.8403 3.1973 2.4170 H 1 LIG1 0.0655 40 H 2.8755 -2.6976 5.7709 H 1 LIG1 0.0322 41 H 3.4536 -3.9128 4.6200 H 1 LIG1 0.0322 42 H 4.6003 -2.8257 5.4103 H 1 LIG1 0.0322 43 H -4.2347 0.7682 1.0502 H 1 LIG1 0.0660 44 H -3.6196 0.7176 -0.5976 H 1 LIG1 0.0660 45 H -4.5361 -0.6538 0.0638 H 1 LIG1 0.0660 46 H -4.6579 -1.4439 -2.7722 H 1 LIG1 0.0660 47 H -3.1528 -0.7000 -3.2989 H 1 LIG1 0.0660 48 H -3.4225 -2.4422 -3.5219 H 1 LIG1 0.0660 49 H 0.9185 -3.3221 -3.6539 H 1 LIG1 0.0660 50 H 0.6060 -1.8127 -4.5473 H 1 LIG1 0.0660 51 H -0.2101 -3.3028 -5.0025 H 1 LIG1 0.0660 52 H -2.1324 5.1673 5.3204 H 1 LIG1 0.0660 53 H -1.8244 5.1156 3.5913 H 1 LIG1 0.0660 54 H -2.8456 3.8757 4.3650 H 1 LIG1 0.0660 @BOND 1 1 15 1 2 1 26 1 3 2 19 1 4 2 27 1 5 3 20 1 6 3 28 1 7 4 24 1 8 4 29 1 9 5 21 2 10 6 22 2 11 7 22 am 12 7 35 1 13 7 8 1 14 8 9 1 15 8 11 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 14 ar 24 11 17 ar 25 12 13 ar 26 12 16 ar 27 13 14 1 28 13 15 ar 29 14 18 ar 30 15 19 ar 31 16 20 ar 32 16 36 1 33 17 21 ar 34 17 37 1 35 18 23 ar 36 18 38 1 37 19 20 ar 38 21 24 ar 39 22 25 1 40 23 24 ar 41 23 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @MOLECULE BENZPHETAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4254 2.7592 0.0739 N.3 1 LIG1 -0.2982 2 C -1.2306 1.5854 -0.3323 C.3 1 LIG1 0.0116 3 C -2.1454 1.8867 -1.5555 C.3 1 LIG1 -0.0123 4 C 0.6072 2.3923 1.0539 C.3 1 LIG1 0.0240 5 C -2.0865 1.0839 0.8587 C.3 1 LIG1 -0.0492 6 C -3.0320 0.7255 -1.9769 C.ar 1 LIG1 -0.0459 7 C 0.2510 3.3882 -1.0645 C.3 1 LIG1 -0.0121 8 C 1.3283 3.5745 1.6836 C.ar 1 LIG1 -0.0334 9 C -4.4299 0.7920 -1.7935 C.ar 1 LIG1 -0.0585 10 C -2.4592 -0.4253 -2.5589 C.ar 1 LIG1 -0.0585 11 C 2.7345 3.6665 1.6139 C.ar 1 LIG1 -0.0573 12 C 0.5957 4.5793 2.3510 C.ar 1 LIG1 -0.0573 13 C -5.2472 -0.2865 -2.1847 C.ar 1 LIG1 -0.0615 14 C -3.2771 -1.5033 -2.9500 C.ar 1 LIG1 -0.0615 15 C 3.4022 4.7591 2.2011 C.ar 1 LIG1 -0.0615 16 C 1.2638 5.6716 2.9379 C.ar 1 LIG1 -0.0615 17 C -4.6711 -1.4343 -2.7625 C.ar 1 LIG1 -0.0617 18 C 2.6672 5.7619 2.8625 C.ar 1 LIG1 -0.0617 19 H -0.5455 0.7874 -0.6229 H 1 LIG1 0.0463 20 H -2.7674 2.7587 -1.3480 H 1 LIG1 0.0328 21 H -1.5551 2.1308 -2.4383 H 1 LIG1 0.0328 22 H 0.1802 1.8517 1.8942 H 1 LIG1 0.0476 23 H 1.3308 1.7181 0.5926 H 1 LIG1 0.0476 24 H -2.7418 0.2625 0.5719 H 1 LIG1 0.0245 25 H -1.4919 0.6899 1.6801 H 1 LIG1 0.0245 26 H -2.7183 1.8809 1.2524 H 1 LIG1 0.0245 27 H 0.9077 4.1989 -0.7499 H 1 LIG1 0.0391 28 H 0.8522 2.6645 -1.6167 H 1 LIG1 0.0391 29 H -0.4620 3.8454 -1.7494 H 1 LIG1 0.0391 30 H -4.8799 1.6678 -1.3492 H 1 LIG1 0.0620 31 H -1.3906 -0.4844 -2.7056 H 1 LIG1 0.0620 32 H 3.3055 2.9015 1.1083 H 1 LIG1 0.0621 33 H -0.4810 4.5138 2.4110 H 1 LIG1 0.0621 34 H -6.3163 -0.2331 -2.0410 H 1 LIG1 0.0618 35 H -2.8350 -2.3830 -3.3939 H 1 LIG1 0.0618 36 H 4.4786 4.8276 2.1442 H 1 LIG1 0.0618 37 H 0.6995 6.4397 3.4459 H 1 LIG1 0.0618 38 H -5.2982 -2.2610 -3.0623 H 1 LIG1 0.0618 39 H 3.1796 6.5994 3.3126 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 3 1 5 2 5 1 6 2 19 1 7 3 6 1 8 3 20 1 9 3 21 1 10 4 8 1 11 4 22 1 12 4 23 1 13 5 24 1 14 5 25 1 15 5 26 1 16 6 9 ar 17 6 10 ar 18 7 27 1 19 7 28 1 20 7 29 1 21 8 11 ar 22 8 12 ar 23 9 13 ar 24 9 30 1 25 10 14 ar 26 10 31 1 27 11 15 ar 28 11 32 1 29 12 16 ar 30 12 33 1 31 13 17 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 18 ar 36 15 36 1 37 16 18 ar 38 16 37 1 39 17 38 1 40 18 39 1 @MOLECULE BENZPHETAMINE 39 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.4503 2.7173 0.1366 N.3 1 LIG1 -0.2982 2 C -1.2317 1.5467 -0.2945 C.3 1 LIG1 0.0116 3 C -2.3889 1.9974 -1.2157 C.3 1 LIG1 -0.0123 4 C 0.3142 2.4368 1.3539 C.3 1 LIG1 0.0240 5 C -0.3731 0.4177 -0.9109 C.3 1 LIG1 -0.0492 6 C -3.3568 0.8769 -1.5559 C.ar 1 LIG1 -0.0459 7 C 0.4201 3.2642 -0.9052 C.3 1 LIG1 -0.0121 8 C 0.8848 3.6761 2.0234 C.ar 1 LIG1 -0.0334 9 C -4.3038 0.4488 -0.6017 C.ar 1 LIG1 -0.0585 10 C -3.3162 0.2590 -2.8243 C.ar 1 LIG1 -0.0585 11 C 2.2784 3.8106 2.1983 C.ar 1 LIG1 -0.0573 12 C 0.0226 4.6962 2.4788 C.ar 1 LIG1 -0.0573 13 C -5.2017 -0.5911 -0.9121 C.ar 1 LIG1 -0.0615 14 C -4.2142 -0.7811 -3.1339 C.ar 1 LIG1 -0.0615 15 C 2.8058 4.9592 2.8203 C.ar 1 LIG1 -0.0615 16 C 0.5505 5.8445 3.1006 C.ar 1 LIG1 -0.0615 17 C -5.1569 -1.2064 -2.1780 C.ar 1 LIG1 -0.0617 18 C 1.9423 5.9763 3.2713 C.ar 1 LIG1 -0.0617 19 H -1.7037 1.1412 0.6015 H 1 LIG1 0.0463 20 H -2.9533 2.7983 -0.7357 H 1 LIG1 0.0328 21 H -2.0058 2.4146 -2.1468 H 1 LIG1 0.0328 22 H -0.3337 1.9532 2.0860 H 1 LIG1 0.0476 23 H 1.1212 1.7353 1.1411 H 1 LIG1 0.0476 24 H -0.9711 -0.4785 -1.0758 H 1 LIG1 0.0245 25 H 0.0445 0.7049 -1.8760 H 1 LIG1 0.0245 26 H 0.4507 0.1257 -0.2608 H 1 LIG1 0.0245 27 H 0.8673 4.2033 -0.5788 H 1 LIG1 0.0391 28 H 1.2330 2.5802 -1.1506 H 1 LIG1 0.0391 29 H -0.1315 3.4812 -1.8186 H 1 LIG1 0.0391 30 H -4.3426 0.9165 0.3713 H 1 LIG1 0.0620 31 H -2.5944 0.5777 -3.5621 H 1 LIG1 0.0620 32 H 2.9474 3.0354 1.8542 H 1 LIG1 0.0621 33 H -1.0454 4.5994 2.3486 H 1 LIG1 0.0621 34 H -5.9247 -0.9168 -0.1787 H 1 LIG1 0.0618 35 H -4.1794 -1.2529 -4.1048 H 1 LIG1 0.0618 36 H 3.8731 5.0600 2.9514 H 1 LIG1 0.0618 37 H -0.1123 6.6240 3.4463 H 1 LIG1 0.0618 38 H -5.8453 -2.0040 -2.4158 H 1 LIG1 0.0618 39 H 2.3471 6.8568 3.7480 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 3 1 5 2 5 1 6 2 19 1 7 3 6 1 8 3 20 1 9 3 21 1 10 4 8 1 11 4 22 1 12 4 23 1 13 5 24 1 14 5 25 1 15 5 26 1 16 6 9 ar 17 6 10 ar 18 7 27 1 19 7 28 1 20 7 29 1 21 8 11 ar 22 8 12 ar 23 9 13 ar 24 9 30 1 25 10 14 ar 26 10 31 1 27 11 15 ar 28 11 32 1 29 12 16 ar 30 12 33 1 31 13 17 ar 32 13 34 1 33 14 17 ar 34 14 35 1 35 15 18 ar 36 15 36 1 37 16 18 ar 38 16 37 1 39 17 38 1 40 18 39 1 @MOLECULE METHYCLOTHIAZIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -4.6965 2.1845 -2.0498 Cl 1 LIG1 -0.1221 2 CL -2.5903 2.2615 5.4635 Cl 1 LIG1 -0.0815 3 S 0.3078 1.9669 -0.1489 S.O2 1 LIG1 0.0641 4 S 0.6550 2.6939 5.2856 S.O2 1 LIG1 0.0574 5 O 1.5081 1.1238 -0.0333 O.2 1 LIG1 -0.1527 6 O 0.3982 3.3368 -0.6774 O.2 1 LIG1 -0.1527 7 O 2.0675 2.7124 4.8757 O.2 1 LIG1 -0.1532 8 O 0.0791 3.8283 6.0237 O.2 1 LIG1 -0.1532 9 N -0.8901 1.1214 -1.0560 N.3 1 LIG1 -0.1583 10 N -2.7220 1.5858 0.3987 N.pl3 1 LIG1 -0.3248 11 N 0.4250 1.2800 6.2386 N.3 1 LIG1 -0.2035 12 C -2.2243 1.7482 -0.9686 C.3 1 LIG1 0.1074 13 C -0.5099 2.0532 1.4314 C.ar 1 LIG1 0.1282 14 C -1.9117 1.8627 1.5163 C.ar 1 LIG1 0.0565 15 C -3.2185 1.1878 -2.0028 C.3 1 LIG1 0.0559 16 C 0.2626 2.3026 2.5803 C.ar 1 LIG1 -0.0057 17 C -0.8533 -0.3528 -1.0291 C.3 1 LIG1 0.0110 18 C -2.5246 1.9347 2.7841 C.ar 1 LIG1 -0.0186 19 C -0.3653 2.3735 3.8403 C.ar 1 LIG1 0.1252 20 C -1.7660 2.1891 3.9455 C.ar 1 LIG1 0.0691 21 H -2.1121 2.8162 -1.1616 H 1 LIG1 0.0696 22 H -3.7246 1.5878 0.5250 H 1 LIG1 0.1477 23 H -2.7892 1.2017 -3.0052 H 1 LIG1 0.0462 24 H -3.5227 0.1655 -1.7771 H 1 LIG1 0.0462 25 H 1.3293 2.4412 2.4844 H 1 LIG1 0.0658 26 H -1.4542 -0.7815 -1.8297 H 1 LIG1 0.0409 27 H 0.1657 -0.7099 -1.1758 H 1 LIG1 0.0409 28 H -1.2135 -0.7309 -0.0721 H 1 LIG1 0.0409 29 H -3.5917 1.7901 2.8732 H 1 LIG1 0.0652 30 H 0.7902 0.4435 5.7844 H 1 LIG1 0.1442 31 H -0.5393 1.1832 6.5563 H 1 LIG1 0.1442 @BOND 1 1 15 1 2 2 20 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 13 1 7 4 7 2 8 4 8 2 9 4 11 1 10 4 19 1 11 9 12 1 12 9 17 1 13 10 12 1 14 10 14 1 15 10 22 1 16 11 30 1 17 11 31 1 18 12 15 1 19 12 21 1 20 13 14 ar 21 13 16 ar 22 14 18 ar 23 15 23 1 24 15 24 1 25 16 19 ar 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 20 ar 31 18 29 1 32 19 20 ar @MOLECULE METHYCLOTHIAZIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -4.5671 0.1574 -1.7114 Cl 1 LIG1 -0.1221 2 CL -2.5883 2.7846 5.3650 Cl 1 LIG1 -0.0815 3 S 0.3704 1.4116 -0.0522 S.O2 1 LIG1 0.0641 4 S 0.6840 2.5854 5.3058 S.O2 1 LIG1 0.0574 5 O 0.5794 -0.0442 -0.0879 O.2 1 LIG1 -0.1527 6 O 1.4971 2.3387 -0.2421 O.2 1 LIG1 -0.1527 7 O 2.0860 2.2999 4.9646 O.2 1 LIG1 -0.1532 8 O 0.3124 3.8737 5.9102 O.2 1 LIG1 -0.1532 9 N -0.8766 1.8010 -1.1773 N.3 1 LIG1 -0.1583 10 N -2.6889 1.7040 0.3701 N.pl3 1 LIG1 -0.3248 11 N 0.1602 1.3388 6.3698 N.3 1 LIG1 -0.2035 12 C -2.1568 1.1331 -0.8686 C.3 1 LIG1 0.1074 13 C -0.4637 1.7972 1.4739 C.ar 1 LIG1 0.1282 14 C -1.8777 1.8883 1.5060 C.ar 1 LIG1 0.0565 15 C -3.1759 1.2297 -2.0194 C.3 1 LIG1 0.0559 16 C 0.3071 2.0146 2.6304 C.ar 1 LIG1 -0.0057 17 C -0.9599 3.1961 -1.6486 C.3 1 LIG1 0.0110 18 C -2.5040 2.1969 2.7310 C.ar 1 LIG1 -0.0186 19 C -0.3341 2.3219 3.8475 C.ar 1 LIG1 0.1252 20 C -1.7469 2.4123 3.9013 C.ar 1 LIG1 0.0691 21 H -1.9552 0.0753 -0.6925 H 1 LIG1 0.0696 22 H -3.6903 1.6652 0.5004 H 1 LIG1 0.1477 23 H -3.5658 2.2398 -2.1470 H 1 LIG1 0.0462 24 H -2.7302 0.9152 -2.9637 H 1 LIG1 0.0462 25 H 1.3831 1.9424 2.5740 H 1 LIG1 0.0658 26 H -1.5799 3.2797 -2.5399 H 1 LIG1 0.0409 27 H -1.3657 3.8432 -0.8707 H 1 LIG1 0.0409 28 H 0.0291 3.5655 -1.9185 H 1 LIG1 0.0409 29 H -3.5807 2.2737 2.7788 H 1 LIG1 0.0652 30 H 0.3729 0.4087 6.0106 H 1 LIG1 0.1442 31 H -0.8141 1.4551 6.6479 H 1 LIG1 0.1442 @BOND 1 1 15 1 2 2 20 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 13 1 7 4 7 2 8 4 8 2 9 4 11 1 10 4 19 1 11 9 12 1 12 9 17 1 13 10 12 1 14 10 14 1 15 10 22 1 16 11 30 1 17 11 31 1 18 12 15 1 19 12 21 1 20 13 14 ar 21 13 16 ar 22 14 18 ar 23 15 23 1 24 15 24 1 25 16 19 ar 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 20 ar 31 18 29 1 32 19 20 ar @MOLECULE OXYPHENBUTAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0099 -4.9711 2.0741 O.2 1 LIG1 -0.2729 2 O 0.3585 -6.8341 -2.1913 O.2 1 LIG1 -0.2729 3 O -0.3274 1.3552 0.8855 O.3 1 LIG1 -0.5068 4 N -0.1361 -4.1742 -0.0690 N.am 1 LIG1 -0.1804 5 N -0.0126 -4.7313 -1.3569 N.am 1 LIG1 -0.1804 6 C 0.3333 -6.4865 0.2057 C.3 1 LIG1 0.1156 7 C -0.6683 -7.6046 0.5732 C.3 1 LIG1 -0.0333 8 C 0.0461 -5.1303 0.8540 C.2 1 LIG1 0.2486 9 C 0.2268 -6.0468 -1.2540 C.2 1 LIG1 0.2486 10 C -0.4479 -8.2053 1.9723 C.3 1 LIG1 -0.0522 11 C -1.4178 -9.3561 2.2763 C.3 1 LIG1 -0.0559 12 C -0.1750 -2.7728 0.1830 C.ar 1 LIG1 0.0569 13 C -0.4065 -4.0566 -2.5476 C.ar 1 LIG1 0.0566 14 C -1.1999 -9.9566 3.6695 C.3 1 LIG1 -0.0653 15 C 0.7177 -1.9021 -0.4817 C.ar 1 LIG1 -0.0352 16 C -1.1213 -2.2390 1.0865 C.ar 1 LIG1 -0.0352 17 C 0.4311 -4.0801 -3.6853 C.ar 1 LIG1 -0.0386 18 C -1.6259 -3.3438 -2.5973 C.ar 1 LIG1 -0.0386 19 C 0.6650 -0.5152 -0.2441 C.ar 1 LIG1 -0.0184 20 C -1.1723 -0.8518 1.3239 C.ar 1 LIG1 -0.0184 21 C 0.0523 -3.4000 -4.8590 C.ar 1 LIG1 -0.0599 22 C -2.0025 -2.6637 -3.7715 C.ar 1 LIG1 -0.0599 23 C -0.2794 0.0109 0.6584 C.ar 1 LIG1 0.1170 24 C -1.1638 -2.6917 -4.9022 C.ar 1 LIG1 -0.0616 25 H 1.3600 -6.7904 0.4120 H 1 LIG1 0.0491 26 H -1.6888 -7.2240 0.5025 H 1 LIG1 0.0277 27 H -0.5985 -8.4060 -0.1639 H 1 LIG1 0.0277 28 H 0.5780 -8.5665 2.0532 H 1 LIG1 0.0266 29 H -0.5637 -7.4339 2.7335 H 1 LIG1 0.0266 30 H -2.4453 -8.9993 2.1963 H 1 LIG1 0.0263 31 H -1.3038 -10.1397 1.5264 H 1 LIG1 0.0263 32 H -1.9018 -10.7696 3.8562 H 1 LIG1 0.0230 33 H -0.1913 -10.3579 3.7721 H 1 LIG1 0.0230 34 H -1.3441 -9.2073 4.4484 H 1 LIG1 0.0230 35 H 1.4477 -2.2937 -1.1750 H 1 LIG1 0.0638 36 H -1.8146 -2.8912 1.5975 H 1 LIG1 0.0638 37 H 1.3686 -4.6164 -3.6604 H 1 LIG1 0.0637 38 H -2.2782 -3.3173 -1.7367 H 1 LIG1 0.0637 39 H 1.3507 0.1441 -0.7559 H 1 LIG1 0.0655 40 H -1.9000 -0.4547 2.0164 H 1 LIG1 0.0655 41 H 0.6961 -3.4207 -5.7260 H 1 LIG1 0.0618 42 H -2.9354 -2.1205 -3.8046 H 1 LIG1 0.0618 43 H -1.4533 -2.1698 -5.8025 H 1 LIG1 0.0618 44 H -0.9930 1.6046 1.5080 H 1 LIG1 0.2921 @BOND 1 1 8 2 2 2 9 2 3 3 23 1 4 3 44 1 5 4 5 1 6 4 8 am 7 4 12 1 8 5 9 am 9 5 13 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 ar 24 12 16 ar 25 13 17 ar 26 13 18 ar 27 14 32 1 28 14 33 1 29 14 34 1 30 15 19 ar 31 15 35 1 32 16 20 ar 33 16 36 1 34 17 21 ar 35 17 37 1 36 18 22 ar 37 18 38 1 38 19 23 ar 39 19 39 1 40 20 23 ar 41 20 40 1 42 21 24 ar 43 21 41 1 44 22 24 ar 45 22 42 1 46 24 43 1 @MOLECULE OXYPHENBUTAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0244 -5.0956 2.0139 O.2 1 LIG1 -0.2729 2 O -0.5089 -6.9157 -2.2529 O.2 1 LIG1 -0.2729 3 O 0.1025 1.1715 1.0705 O.3 1 LIG1 -0.5068 4 N -0.7806 -4.2476 -0.0995 N.am 1 LIG1 -0.1804 5 N -0.6170 -4.7954 -1.3866 N.am 1 LIG1 -0.1804 6 C -0.8253 -6.6124 0.1289 C.3 1 LIG1 0.1156 7 C 0.3239 -7.5312 0.6099 C.3 1 LIG1 -0.0333 8 C -0.8804 -5.2378 0.7997 C.2 1 LIG1 0.2486 9 C -0.6308 -6.1341 -1.3095 C.2 1 LIG1 0.2486 10 C 0.1779 -8.0967 2.0363 C.3 1 LIG1 -0.0522 11 C -1.0276 -9.0334 2.2148 C.3 1 LIG1 -0.0559 12 C -0.5477 -2.8765 0.2072 C.ar 1 LIG1 0.0569 13 C -0.7043 -4.0312 -2.5855 C.ar 1 LIG1 0.0566 14 C -1.0810 -9.6592 3.6127 C.3 1 LIG1 -0.0653 15 C 0.5871 -2.2104 -0.3079 C.ar 1 LIG1 -0.0352 16 C -1.4627 -2.1656 1.0156 C.ar 1 LIG1 -0.0352 17 C 0.2472 -4.2119 -3.6145 C.ar 1 LIG1 -0.0386 18 C -1.7297 -3.0725 -2.7489 C.ar 1 LIG1 -0.0386 19 C 0.8038 -0.8499 -0.0165 C.ar 1 LIG1 -0.0184 20 C -1.2442 -0.8052 1.3071 C.ar 1 LIG1 -0.0184 21 C 0.1720 -3.4446 -4.7930 C.ar 1 LIG1 -0.0599 22 C -1.8028 -2.3055 -3.9277 C.ar 1 LIG1 -0.0599 23 C -0.1110 -0.1466 0.7908 C.ar 1 LIG1 0.1170 24 C -0.8524 -2.4914 -4.9498 C.ar 1 LIG1 -0.0616 25 H -1.7953 -7.1029 0.2050 H 1 LIG1 0.0491 26 H 0.4323 -8.3662 -0.0838 H 1 LIG1 0.0277 27 H 1.2662 -6.9836 0.5537 H 1 LIG1 0.0277 28 H 1.0866 -8.6505 2.2753 H 1 LIG1 0.0266 29 H 0.1294 -7.2879 2.7648 H 1 LIG1 0.0266 30 H -1.9542 -8.4866 2.0409 H 1 LIG1 0.0263 31 H -0.9900 -9.8268 1.4675 H 1 LIG1 0.0263 32 H -1.9458 -10.3156 3.7117 H 1 LIG1 0.0230 33 H -0.1886 -10.2526 3.8137 H 1 LIG1 0.0230 34 H -1.1555 -8.8924 4.3843 H 1 LIG1 0.0230 35 H 1.2969 -2.7397 -0.9268 H 1 LIG1 0.0638 36 H -2.3376 -2.6604 1.4118 H 1 LIG1 0.0638 37 H 1.0409 -4.9362 -3.5019 H 1 LIG1 0.0637 38 H -2.4655 -2.9224 -1.9723 H 1 LIG1 0.0637 39 H 1.6735 -0.3472 -0.4137 H 1 LIG1 0.0655 40 H -1.9503 -0.2713 1.9261 H 1 LIG1 0.0655 41 H 0.9019 -3.5863 -5.5764 H 1 LIG1 0.0618 42 H -2.5885 -1.5743 -4.0477 H 1 LIG1 0.0618 43 H -0.9089 -1.9027 -5.8536 H 1 LIG1 0.0618 44 H -0.5665 1.5490 1.6206 H 1 LIG1 0.2921 @BOND 1 1 8 2 2 2 9 2 3 3 23 1 4 3 44 1 5 4 5 1 6 4 8 am 7 4 12 1 8 5 9 am 9 5 13 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 ar 24 12 16 ar 25 13 17 ar 26 13 18 ar 27 14 32 1 28 14 33 1 29 14 34 1 30 15 19 ar 31 15 35 1 32 16 20 ar 33 16 36 1 34 17 21 ar 35 17 37 1 36 18 22 ar 37 18 38 1 38 19 23 ar 39 19 39 1 40 20 23 ar 41 20 40 1 42 21 24 ar 43 21 41 1 44 22 24 ar 45 22 42 1 46 24 43 1 @MOLECULE POLYTHIAZIDE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.4113 1.5305 6.0684 Cl 1 LIG1 -0.0815 2 S -0.1837 2.4592 -0.0649 S.O2 1 LIG1 0.0641 3 S -4.7380 -0.3713 -0.7692 S.3 1 LIG1 -0.1487 4 S 0.8808 3.7003 5.1800 S.O2 1 LIG1 0.0574 5 F -7.0728 -2.3872 -0.5844 F 1 LIG1 -0.1698 6 F -7.4307 -0.9461 -2.1738 F 1 LIG1 -0.1698 7 F -7.0136 -3.0165 -2.6566 F 1 LIG1 -0.1698 8 O 1.2724 2.4530 -0.2765 O.2 1 LIG1 -0.1527 9 O -1.0051 3.5926 -0.5178 O.2 1 LIG1 -0.1527 10 O 1.9011 4.4778 4.4603 O.2 1 LIG1 -0.1532 11 O -0.0559 4.3689 6.0958 O.2 1 LIG1 -0.1532 12 N -0.8558 1.0145 -0.7235 N.3 1 LIG1 -0.1586 13 N -2.2515 0.4828 1.1367 N.pl3 1 LIG1 -0.3250 14 N 1.7099 2.4871 6.0751 N.3 1 LIG1 -0.2035 15 C -2.2507 0.7843 -0.2962 C.3 1 LIG1 0.1029 16 C -0.5323 2.1992 1.6627 C.ar 1 LIG1 0.1282 17 C -1.5183 1.2594 2.0540 C.ar 1 LIG1 0.0565 18 C -2.9558 -0.3192 -1.1091 C.3 1 LIG1 0.0273 19 C 0.0149 -0.1738 -0.7950 C.3 1 LIG1 0.0110 20 C 0.1934 2.9344 2.6175 C.ar 1 LIG1 -0.0057 21 C -1.7657 1.0778 3.4302 C.ar 1 LIG1 -0.0186 22 C -0.0669 2.7427 3.9895 C.ar 1 LIG1 0.1252 23 C -1.0512 1.8103 4.4007 C.ar 1 LIG1 0.0691 24 C -5.2228 -1.7203 -1.8843 C.3 1 LIG1 0.0892 25 C -6.7270 -2.0210 -1.8186 C.3 1 LIG1 0.3988 26 H -2.8083 1.7107 -0.4426 H 1 LIG1 0.0692 27 H -3.0235 -0.0669 1.4877 H 1 LIG1 0.1477 28 H -2.8196 -0.1400 -2.1762 H 1 LIG1 0.0408 29 H -2.5399 -1.3024 -0.8881 H 1 LIG1 0.0408 30 H -0.3916 -0.9257 -1.4697 H 1 LIG1 0.0409 31 H 0.9965 0.0970 -1.1829 H 1 LIG1 0.0409 32 H 0.1478 -0.6157 0.1927 H 1 LIG1 0.0409 33 H 0.9404 3.6417 2.2890 H 1 LIG1 0.0658 34 H -2.5114 0.3649 3.7518 H 1 LIG1 0.0652 35 H -4.9412 -1.4503 -2.9025 H 1 LIG1 0.0464 36 H -4.6535 -2.6124 -1.6215 H 1 LIG1 0.0464 37 H 2.3732 1.9678 5.5008 H 1 LIG1 0.1442 38 H 1.0693 1.8902 6.5981 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 8 2 3 2 9 2 4 2 12 1 5 2 16 1 6 3 18 1 7 3 24 1 8 4 10 2 9 4 11 2 10 4 14 1 11 4 22 1 12 5 25 1 13 6 25 1 14 7 25 1 15 12 15 1 16 12 19 1 17 13 15 1 18 13 17 1 19 13 27 1 20 14 37 1 21 14 38 1 22 15 18 1 23 15 26 1 24 16 17 ar 25 16 20 ar 26 17 21 ar 27 18 28 1 28 18 29 1 29 19 30 1 30 19 31 1 31 19 32 1 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 23 ar 37 24 25 1 38 24 35 1 39 24 36 1 @MOLECULE POLYTHIAZIDE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.0198 2.7143 5.8273 Cl 1 LIG1 -0.0815 2 S 0.3534 1.5723 0.0784 S.O2 1 LIG1 0.0641 3 S -4.2654 -1.1564 -0.6077 S.3 1 LIG1 -0.1487 4 S 1.1276 3.3901 5.2048 S.O2 1 LIG1 0.0574 5 F -5.9161 -3.5560 -1.6429 F 1 LIG1 -0.1698 6 F -7.1950 -2.1396 -0.5993 F 1 LIG1 -0.1698 7 F -7.3724 -2.3897 -2.7440 F 1 LIG1 -0.1698 8 O 0.9568 0.2308 0.1057 O.2 1 LIG1 -0.1527 9 O 1.1310 2.7382 -0.3698 O.2 1 LIG1 -0.1527 10 O 2.4850 3.4523 4.6415 O.2 1 LIG1 -0.1532 11 O 0.5033 4.5925 5.7771 O.2 1 LIG1 -0.1532 12 N -1.1074 1.4836 -0.8331 N.3 1 LIG1 -0.1586 13 N -2.5642 1.0847 1.0135 N.pl3 1 LIG1 -0.3250 14 N 1.1437 2.1783 6.4262 N.3 1 LIG1 -0.2035 15 C -2.0857 0.5384 -0.2580 C.3 1 LIG1 0.1029 16 C -0.3157 1.8932 1.6980 C.ar 1 LIG1 0.1282 17 C -1.6762 1.6069 1.9730 C.ar 1 LIG1 0.0565 18 C -3.2520 0.2216 -1.2148 C.3 1 LIG1 0.0273 19 C -1.6504 2.7420 -1.3780 C.3 1 LIG1 0.0110 20 C 0.5278 2.4387 2.6828 C.ar 1 LIG1 -0.0057 21 C -2.1717 1.8745 3.2656 C.ar 1 LIG1 -0.0186 22 C 0.0173 2.7003 3.9704 C.ar 1 LIG1 0.1252 23 C -1.3386 2.4159 4.2665 C.ar 1 LIG1 0.0691 24 C -5.4787 -1.2605 -1.9552 C.3 1 LIG1 0.0892 25 C -6.5160 -2.3684 -1.7234 C.3 1 LIG1 0.3988 26 H -1.5685 -0.3985 -0.0452 H 1 LIG1 0.0692 27 H -3.4807 0.7909 1.3216 H 1 LIG1 0.1477 28 H -3.9018 1.0868 -1.3488 H 1 LIG1 0.0408 29 H -2.8642 -0.0501 -2.1972 H 1 LIG1 0.0408 30 H -2.3878 2.5537 -2.1567 H 1 LIG1 0.0409 31 H -2.1092 3.3386 -0.5893 H 1 LIG1 0.0409 32 H -0.8565 3.3324 -1.8347 H 1 LIG1 0.0409 33 H 1.5591 2.6502 2.4423 H 1 LIG1 0.0658 34 H -3.2064 1.6660 3.4974 H 1 LIG1 0.0652 35 H -5.9792 -0.2964 -2.0498 H 1 LIG1 0.0464 36 H -4.9474 -1.4376 -2.8908 H 1 LIG1 0.0464 37 H 1.5534 1.3041 6.0986 H 1 LIG1 0.1442 38 H 0.2298 2.0611 6.8633 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 8 2 3 2 9 2 4 2 12 1 5 2 16 1 6 3 18 1 7 3 24 1 8 4 10 2 9 4 11 2 10 4 14 1 11 4 22 1 12 5 25 1 13 6 25 1 14 7 25 1 15 12 15 1 16 12 19 1 17 13 15 1 18 13 17 1 19 13 27 1 20 14 37 1 21 14 38 1 22 15 18 1 23 15 26 1 24 16 17 ar 25 16 20 ar 26 17 21 ar 27 18 28 1 28 18 29 1 29 19 30 1 30 19 31 1 31 19 32 1 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 23 ar 37 24 25 1 38 24 35 1 39 24 36 1 @MOLECULE METAXALONE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1689 1.9724 -0.0576 O.3 1 LIG1 -0.4421 2 O -1.1291 -0.1346 -1.5715 O.3 1 LIG1 -0.4882 3 O 2.2459 2.7227 -0.6447 O.2 1 LIG1 -0.2265 4 N 1.8322 0.6247 0.3066 N.am 1 LIG1 -0.2775 5 C -0.4505 0.8393 0.5396 C.3 1 LIG1 0.1538 6 C 0.7011 -0.1560 0.7313 C.3 1 LIG1 0.0551 7 C -1.6177 0.3242 -0.3169 C.3 1 LIG1 0.1279 8 C 1.4979 1.8653 -0.1824 C.2 1 LIG1 0.4008 9 C -2.0323 -0.6407 -2.4810 C.ar 1 LIG1 0.1212 10 C -1.5137 -1.0852 -3.7141 C.ar 1 LIG1 -0.0170 11 C -3.4278 -0.7381 -2.2506 C.ar 1 LIG1 -0.0170 12 C -2.3614 -1.6167 -4.7069 C.ar 1 LIG1 -0.0467 13 C -4.2806 -1.2729 -3.2381 C.ar 1 LIG1 -0.0467 14 C -3.7460 -1.7108 -4.4660 C.ar 1 LIG1 -0.0557 15 C -1.7849 -2.0904 -6.0252 C.3 1 LIG1 -0.0396 16 C -5.7703 -1.3701 -2.9804 C.3 1 LIG1 -0.0396 17 H -0.8281 1.1490 1.5146 H 1 LIG1 0.0785 18 H 0.6062 -1.0466 0.1091 H 1 LIG1 0.0501 19 H 0.8068 -0.4623 1.7722 H 1 LIG1 0.0501 20 H -2.1139 -0.4925 0.2094 H 1 LIG1 0.0734 21 H -2.3451 1.1247 -0.4601 H 1 LIG1 0.0734 22 H 2.7905 0.3071 0.3071 H 1 LIG1 0.1521 23 H -0.4512 -1.0152 -3.8970 H 1 LIG1 0.0657 24 H -3.8671 -0.4081 -1.3216 H 1 LIG1 0.0657 25 H -4.3985 -2.1191 -5.2242 H 1 LIG1 0.0623 26 H -2.5101 -1.9742 -6.8312 H 1 LIG1 0.0278 27 H -0.8945 -1.5186 -6.2883 H 1 LIG1 0.0278 28 H -1.5104 -3.1433 -5.9585 H 1 LIG1 0.0278 29 H -5.9681 -1.5940 -1.9317 H 1 LIG1 0.0278 30 H -6.2568 -0.4266 -3.2285 H 1 LIG1 0.0278 31 H -6.2215 -2.1585 -3.5837 H 1 LIG1 0.0278 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 9 1 5 3 8 2 6 4 6 1 7 4 8 am 8 4 22 1 9 5 6 1 10 5 7 1 11 5 17 1 12 6 18 1 13 6 19 1 14 7 20 1 15 7 21 1 16 9 10 ar 17 9 11 ar 18 10 12 ar 19 10 23 1 20 11 13 ar 21 11 24 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 16 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE METAXALONE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0137 1.3260 -0.6854 O.3 1 LIG1 -0.4421 2 O -0.6737 -0.6063 -2.2062 O.3 1 LIG1 -0.4882 3 O 1.8868 3.2615 0.1589 O.2 1 LIG1 -0.2265 4 N 1.1910 1.4539 1.4710 N.am 1 LIG1 -0.2775 5 C 0.5600 0.0472 -0.2513 C.3 1 LIG1 0.1538 6 C 0.5630 0.1755 1.2781 C.3 1 LIG1 0.0551 7 C -0.8245 -0.2685 -0.8342 C.3 1 LIG1 0.1279 8 C 1.4162 2.1361 0.3010 C.2 1 LIG1 0.4008 9 C -1.8037 -0.9223 -2.9297 C.ar 1 LIG1 0.1212 10 C -1.6212 -1.2400 -4.2910 C.ar 1 LIG1 -0.0170 11 C -3.1153 -0.9463 -2.3918 C.ar 1 LIG1 -0.0170 12 C -2.7185 -1.5741 -5.1103 C.ar 1 LIG1 -0.0467 13 C -4.2167 -1.2839 -3.2051 C.ar 1 LIG1 -0.0467 14 C -4.0167 -1.5964 -4.5643 C.ar 1 LIG1 -0.0557 15 C -2.5016 -1.9136 -6.5705 C.3 1 LIG1 -0.0396 16 C -5.6133 -1.3042 -2.6185 C.3 1 LIG1 -0.0396 17 H 1.2837 -0.7089 -0.5578 H 1 LIG1 0.0785 18 H 1.1343 -0.6211 1.7554 H 1 LIG1 0.0501 19 H -0.4424 0.1934 1.7010 H 1 LIG1 0.0501 20 H -1.2537 -1.1194 -0.3027 H 1 LIG1 0.0734 21 H -1.4921 0.5854 -0.7067 H 1 LIG1 0.0734 22 H 1.4051 1.8693 2.3661 H 1 LIG1 0.1521 23 H -0.6250 -1.2254 -4.7086 H 1 LIG1 0.0657 24 H -3.3007 -0.7093 -1.3552 H 1 LIG1 0.0657 25 H -4.8599 -1.8536 -5.1891 H 1 LIG1 0.0623 26 H -3.3733 -1.6423 -7.1669 H 1 LIG1 0.0278 27 H -1.6400 -1.3782 -6.9706 H 1 LIG1 0.0278 28 H -2.3256 -2.9833 -6.6854 H 1 LIG1 0.0278 29 H -5.5938 -1.6484 -1.5840 H 1 LIG1 0.0278 30 H -6.0444 -0.3032 -2.6401 H 1 LIG1 0.0278 31 H -6.2655 -1.9715 -3.1829 H 1 LIG1 0.0278 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 9 1 5 3 8 2 6 4 6 1 7 4 8 am 8 4 22 1 9 5 6 1 10 5 7 1 11 5 17 1 12 6 18 1 13 6 19 1 14 7 20 1 15 7 21 1 16 9 10 ar 17 9 11 ar 18 10 12 ar 19 10 23 1 20 11 13 ar 21 11 24 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 16 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE QUINETHAZONE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5493 4.5287 0.6469 Cl 1 LIG1 -0.0815 2 S 0.1202 1.3842 0.0084 S.O2 1 LIG1 0.0574 3 O -2.5039 -0.9590 4.1763 O.2 1 LIG1 -0.2701 4 O 0.1381 -0.0858 -0.0432 O.2 1 LIG1 -0.1532 5 O 1.3773 2.1456 -0.0470 O.2 1 LIG1 -0.1532 6 N -2.9813 3.0252 4.9031 N.pl3 1 LIG1 -0.3252 7 N -3.0131 0.7193 5.6041 N.am 1 LIG1 -0.2931 8 N -0.8728 1.9215 -1.2900 N.3 1 LIG1 -0.2035 9 C -2.9068 2.1155 6.0487 C.3 1 LIG1 0.0871 10 C -2.2638 2.6480 3.7583 C.ar 1 LIG1 0.0422 11 C -1.6242 2.3501 6.8734 C.3 1 LIG1 -0.0208 12 C -1.9923 1.2824 3.5064 C.ar 1 LIG1 0.0595 13 C -2.5180 0.2394 4.4516 C.2 1 LIG1 0.2473 14 C -1.2620 0.9163 2.3554 C.ar 1 LIG1 -0.0200 15 C -0.8034 1.9063 1.4608 C.ar 1 LIG1 0.1241 16 C -1.8113 3.6335 2.8593 C.ar 1 LIG1 -0.0198 17 C -1.0801 3.2728 1.7102 C.ar 1 LIG1 0.0690 18 C -1.5376 1.4839 8.1378 C.3 1 LIG1 -0.0621 19 H -3.7739 2.3220 6.6770 H 1 LIG1 0.0706 20 H -3.0510 4.0128 5.1044 H 1 LIG1 0.1478 21 H -0.7431 2.1683 6.2564 H 1 LIG1 0.0296 22 H -1.5751 3.3993 7.1673 H 1 LIG1 0.0296 23 H -3.4074 0.0583 6.2573 H 1 LIG1 0.1508 24 H -1.0564 -0.1259 2.1596 H 1 LIG1 0.0646 25 H -2.0208 4.6758 3.0511 H 1 LIG1 0.0651 26 H -0.6393 1.7219 8.7077 H 1 LIG1 0.0231 27 H -2.3966 1.6500 8.7883 H 1 LIG1 0.0231 28 H -1.4996 0.4219 7.8946 H 1 LIG1 0.0231 29 H -0.9492 2.9381 -1.3185 H 1 LIG1 0.1442 30 H -1.7744 1.4459 -1.3081 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 15 1 6 3 13 2 7 6 9 1 8 6 10 1 9 6 20 1 10 7 9 1 11 7 13 am 12 7 23 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 19 1 17 10 12 ar 18 10 16 ar 19 11 18 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 14 ar 24 14 15 ar 25 14 24 1 26 15 17 ar 27 16 17 ar 28 16 25 1 29 18 26 1 30 18 27 1 31 18 28 1 @MOLECULE QUINETHAZONE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.4958 4.4627 0.3084 Cl 1 LIG1 -0.0815 2 S -0.3263 1.3003 -0.5369 S.O2 1 LIG1 0.0574 3 O -2.1365 -0.9624 4.0853 O.2 1 LIG1 -0.2701 4 O -0.4740 -0.1608 -0.6219 O.2 1 LIG1 -0.1532 5 O 0.9546 1.9391 -0.8751 O.2 1 LIG1 -0.1532 6 N -2.0031 3.0093 4.9889 N.pl3 1 LIG1 -0.3252 7 N -2.0987 0.6882 5.6305 N.am 1 LIG1 -0.2931 8 N -1.5357 1.9883 -1.5490 N.3 1 LIG1 -0.2035 9 C -1.7392 2.0458 6.0593 C.3 1 LIG1 0.0871 10 C -1.6159 2.6173 3.6994 C.ar 1 LIG1 0.0422 11 C -2.4944 2.4343 7.3427 C.3 1 LIG1 -0.0208 12 C -1.5549 1.2448 3.3614 C.ar 1 LIG1 0.0595 13 C -1.9515 0.2164 4.3822 C.2 1 LIG1 0.2473 14 C -1.1582 0.8623 2.0620 C.ar 1 LIG1 -0.0200 15 C -0.8224 1.8429 1.1047 C.ar 1 LIG1 0.1241 16 C -1.2876 3.5943 2.7391 C.ar 1 LIG1 -0.0198 17 C -0.8889 3.2171 1.4414 C.ar 1 LIG1 0.0690 18 C -2.1944 1.5183 8.5379 C.3 1 LIG1 -0.0621 19 H -0.6668 2.0608 6.2618 H 1 LIG1 0.0706 20 H -1.9128 3.9883 5.2213 H 1 LIG1 0.1478 21 H -2.2329 3.4572 7.6169 H 1 LIG1 0.0296 22 H -3.5687 2.4368 7.1527 H 1 LIG1 0.0296 23 H -2.3944 0.0421 6.3474 H 1 LIG1 0.1508 24 H -1.1148 -0.1850 1.8009 H 1 LIG1 0.0646 25 H -1.3371 4.6423 2.9968 H 1 LIG1 0.0651 26 H -2.7147 1.8664 9.4304 H 1 LIG1 0.0231 27 H -2.5154 0.4934 8.3510 H 1 LIG1 0.0231 28 H -1.1276 1.5012 8.7622 H 1 LIG1 0.0231 29 H -1.5106 3.0078 -1.5374 H 1 LIG1 0.1442 30 H -2.4607 1.6028 -1.3612 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 15 1 6 3 13 2 7 6 9 1 8 6 10 1 9 6 20 1 10 7 9 1 11 7 13 am 12 7 23 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 19 1 17 10 12 ar 18 10 16 ar 19 11 18 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 14 ar 24 14 15 ar 25 14 24 1 26 15 17 ar 27 16 17 ar 28 16 25 1 29 18 26 1 30 18 27 1 31 18 28 1 @MOLECULE METHYLDOPA 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1093 -0.0368 1.0317 O.3 1 LIG1 -0.4793 2 O 0.4641 0.8212 -0.9952 O.2 1 LIG1 -0.2489 3 O -4.6564 -4.6900 -1.4433 O.3 1 LIG1 -0.5033 4 O -5.8048 -5.0148 1.0676 O.3 1 LIG1 -0.5033 5 N -1.6960 0.0756 1.5320 N.3 1 LIG1 -0.3158 6 C -1.1542 -0.4827 0.3036 C.3 1 LIG1 0.1157 7 C -0.9737 -2.0155 0.4921 C.3 1 LIG1 0.0007 8 C -2.2643 -2.8105 0.6434 C.ar 1 LIG1 -0.0414 9 C -2.1689 -0.1437 -0.8120 C.3 1 LIG1 -0.0362 10 C 0.2136 0.1780 0.0230 C.2 1 LIG1 0.3249 11 C -2.8763 -3.3945 -0.4864 C.ar 1 LIG1 -0.0133 12 C -2.8468 -2.9843 1.9170 C.ar 1 LIG1 -0.0548 13 C -4.0671 -4.1336 -0.3457 C.ar 1 LIG1 0.1585 14 C -4.0370 -3.7238 2.0589 C.ar 1 LIG1 -0.0163 15 C -4.6499 -4.2986 0.9279 C.ar 1 LIG1 0.1582 16 H -0.4278 -2.4248 -0.3597 H 1 LIG1 0.0336 17 H -0.3479 -2.2217 1.3623 H 1 LIG1 0.0336 18 H -1.8834 -0.6069 -1.7573 H 1 LIG1 0.0253 19 H -3.1738 -0.4917 -0.5705 H 1 LIG1 0.0253 20 H -2.2400 0.9317 -0.9828 H 1 LIG1 0.0253 21 H -2.5630 -0.3936 1.7507 H 1 LIG1 0.1192 22 H -1.9294 1.0462 1.3805 H 1 LIG1 0.1192 23 H -2.4355 -3.2719 -1.4651 H 1 LIG1 0.0658 24 H -2.3818 -2.5489 2.7896 H 1 LIG1 0.0621 25 H -4.4751 -3.8478 3.0383 H 1 LIG1 0.0655 26 H 1.9432 0.3718 0.8607 H 1 LIG1 0.2951 27 H -5.4448 -5.1575 -1.2103 H 1 LIG1 0.2923 28 H -6.1051 -5.0634 1.9623 H 1 LIG1 0.2923 @BOND 1 1 10 1 2 1 26 1 3 2 10 2 4 3 13 1 5 3 27 1 6 4 15 1 7 4 28 1 8 5 21 1 9 5 22 1 10 5 6 1 11 6 7 1 12 6 9 1 13 6 10 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 11 ar 18 8 12 ar 19 9 18 1 20 9 19 1 21 9 20 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 15 ar 27 14 15 ar 28 14 25 1 @MOLECULE METHYLDOPA 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.2322 -0.2757 2.0360 O.3 1 LIG1 -0.4793 2 O -2.2310 0.7152 1.5033 O.2 1 LIG1 -0.2489 3 O -5.1452 -4.4972 -1.1093 O.3 1 LIG1 -0.5033 4 O -5.5285 -5.0176 1.5947 O.3 1 LIG1 -0.5033 5 N 0.1570 -0.0666 -0.7824 N.3 1 LIG1 -0.3158 6 C -1.0713 -0.5948 -0.2123 C.3 1 LIG1 0.1157 7 C -0.9065 -2.1391 -0.1440 C.3 1 LIG1 0.0007 8 C -2.1412 -2.9018 0.3193 C.ar 1 LIG1 -0.0414 9 C -2.2071 -0.1752 -1.1711 C.3 1 LIG1 -0.0362 10 C -1.2615 0.0262 1.1902 C.2 1 LIG1 0.3249 11 C -3.0898 -3.3571 -0.6213 C.ar 1 LIG1 -0.0133 12 C -2.3356 -3.1764 1.6900 C.ar 1 LIG1 -0.0548 13 C -4.2295 -4.0662 -0.1943 C.ar 1 LIG1 0.1585 14 C -3.4745 -3.8857 2.1182 C.ar 1 LIG1 -0.0163 15 C -4.4240 -4.3305 1.1773 C.ar 1 LIG1 0.1582 16 H -0.6325 -2.5210 -1.1289 H 1 LIG1 0.0336 17 H -0.0714 -2.4085 0.5049 H 1 LIG1 0.0336 18 H -3.1837 -0.4907 -0.8021 H 1 LIG1 0.0253 19 H -2.2479 0.9076 -1.2998 H 1 LIG1 0.0253 20 H -2.0764 -0.6168 -2.1597 H 1 LIG1 0.0253 21 H 0.3136 -0.4857 -1.6874 H 1 LIG1 0.1192 22 H 0.0482 0.9242 -0.9443 H 1 LIG1 0.1192 23 H -2.9471 -3.1584 -1.6736 H 1 LIG1 0.0658 24 H -1.6120 -2.8413 2.4187 H 1 LIG1 0.0621 25 H -3.6143 -4.0864 3.1702 H 1 LIG1 0.0655 26 H -0.3475 0.1122 2.8892 H 1 LIG1 0.2951 27 H -5.8581 -4.9572 -0.6915 H 1 LIG1 0.2923 28 H -5.5580 -5.1383 2.5315 H 1 LIG1 0.2923 @BOND 1 1 10 1 2 1 26 1 3 2 10 2 4 3 13 1 5 3 27 1 6 4 15 1 7 4 28 1 8 5 21 1 9 5 22 1 10 5 6 1 11 6 7 1 12 6 9 1 13 6 10 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 11 ar 18 8 12 ar 19 9 18 1 20 9 19 1 21 9 20 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 15 ar 27 14 15 ar 28 14 25 1 @MOLECULE METHYLDOPATE 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6035 1.4202 -0.1691 C.ar 1 LIG1 -0.0163 2 C 0.4728 0.0810 -0.5846 C.ar 1 LIG1 -0.0548 3 C 1.3533 -0.9058 -0.0919 C.ar 1 LIG1 -0.0414 4 C 2.3786 -0.5361 0.8046 C.ar 1 LIG1 -0.0133 5 C 2.5104 0.8025 1.2232 C.ar 1 LIG1 0.1585 6 C 1.6199 1.7815 0.7362 C.ar 1 LIG1 0.1582 7 O 3.5006 1.1480 2.0987 O.3 1 LIG1 -0.5033 8 O 1.7440 3.0791 1.1393 O.3 1 LIG1 -0.5033 9 C 1.2147 -2.3554 -0.5404 C.3 1 LIG1 0.0007 10 C 0.2404 -3.2231 0.3061 C.3 1 LIG1 0.1158 11 C -1.2038 -2.6754 0.2547 C.3 1 LIG1 -0.0362 12 N 0.1891 -4.5234 -0.3414 N.3 1 LIG1 -0.3158 13 C 0.7346 -3.3665 1.7636 C.2 1 LIG1 0.3273 14 O 1.9610 -3.9279 1.8539 O.3 1 LIG1 -0.4636 15 O 0.0554 -2.9967 2.7238 O.2 1 LIG1 -0.2488 16 C 2.5588 -4.1559 3.1230 C.3 1 LIG1 0.0897 17 C 3.3086 -2.9106 3.6138 C.3 1 LIG1 -0.0306 18 H -0.0773 2.1694 -0.5459 H 1 LIG1 0.0655 19 H -0.3099 -0.1873 -1.2790 H 1 LIG1 0.0621 20 H 3.0638 -1.2846 1.1731 H 1 LIG1 0.0658 21 H 4.0403 0.4163 2.3559 H 1 LIG1 0.2923 22 H 2.4637 3.1839 1.7439 H 1 LIG1 0.2923 23 H 0.8893 -2.3482 -1.5821 H 1 LIG1 0.0336 24 H 2.2085 -2.8066 -0.5576 H 1 LIG1 0.0336 25 H -1.9073 -3.3461 0.7505 H 1 LIG1 0.0253 26 H -1.2869 -1.7053 0.7461 H 1 LIG1 0.0253 27 H -1.5452 -2.5466 -0.7731 H 1 LIG1 0.0253 28 H -0.5207 -5.0876 0.1032 H 1 LIG1 0.1192 29 H -0.1015 -4.4086 -1.3014 H 1 LIG1 0.1192 30 H 1.8116 -4.4691 3.8537 H 1 LIG1 0.0694 31 H 3.2598 -4.9847 3.0229 H 1 LIG1 0.0694 32 H 3.7762 -3.0985 4.5803 H 1 LIG1 0.0262 33 H 4.0949 -2.6263 2.9145 H 1 LIG1 0.0262 34 H 2.6361 -2.0603 3.7305 H 1 LIG1 0.0262 @BOND 1 1 2 ar 2 1 6 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 21 1 14 8 22 1 15 9 23 1 16 9 24 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 11 25 1 22 11 26 1 23 11 27 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 15 2 28 14 16 1 29 16 17 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 @MOLECULE METHYLDOPATE 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1875 0.6311 0.9188 C.ar 1 LIG1 -0.0163 2 C 0.1700 -0.6901 0.5886 C.ar 1 LIG1 -0.0548 3 C 1.4406 -0.9686 0.0414 C.ar 1 LIG1 -0.0414 4 C 2.3441 0.0906 -0.1911 C.ar 1 LIG1 -0.0133 5 C 1.9885 1.4138 0.1384 C.ar 1 LIG1 0.1585 6 C 0.7214 1.6833 0.6958 C.ar 1 LIG1 0.1582 7 O 2.8720 2.4320 -0.0829 O.3 1 LIG1 -0.5033 8 O 0.3742 2.9632 1.0166 O.3 1 LIG1 -0.5033 9 C 1.8238 -2.3990 -0.3176 C.3 1 LIG1 0.0007 10 C 2.5669 -3.1878 0.7976 C.3 1 LIG1 0.1158 11 C 3.8986 -2.5104 1.1918 C.3 1 LIG1 -0.0362 12 N 2.9335 -4.4672 0.2138 N.3 1 LIG1 -0.3158 13 C 1.6614 -3.4045 2.0305 C.2 1 LIG1 0.3273 14 O 0.5434 -4.1082 1.7439 O.3 1 LIG1 -0.4636 15 O 1.9561 -2.9685 3.1452 O.2 1 LIG1 -0.2488 16 C -0.3979 -4.4148 2.7639 C.3 1 LIG1 0.0897 17 C -1.3988 -3.2680 2.9552 C.3 1 LIG1 -0.0306 18 H -1.1601 0.8357 1.3418 H 1 LIG1 0.0655 19 H -0.5345 -1.4903 0.7584 H 1 LIG1 0.0621 20 H 3.3147 -0.1154 -0.6184 H 1 LIG1 0.0658 21 H 3.6883 2.1392 -0.4581 H 1 LIG1 0.2923 22 H 1.0722 3.5690 0.8160 H 1 LIG1 0.2923 23 H 0.9207 -2.9297 -0.6242 H 1 LIG1 0.0336 24 H 2.4462 -2.3589 -1.2132 H 1 LIG1 0.0336 25 H 4.4700 -3.1223 1.8916 H 1 LIG1 0.0253 26 H 4.5299 -2.3389 0.3190 H 1 LIG1 0.0253 27 H 3.7369 -1.5435 1.6696 H 1 LIG1 0.0253 28 H 3.4326 -5.0193 0.8963 H 1 LIG1 0.1192 29 H 2.0953 -4.9795 -0.0217 H 1 LIG1 0.1192 30 H -0.9335 -5.3176 2.4699 H 1 LIG1 0.0694 31 H 0.1076 -4.6464 3.7026 H 1 LIG1 0.0694 32 H -2.1309 -3.5193 3.7226 H 1 LIG1 0.0262 33 H -0.8984 -2.3494 3.2627 H 1 LIG1 0.0262 34 H -1.9416 -3.0640 2.0322 H 1 LIG1 0.0262 @BOND 1 1 2 ar 2 1 6 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 7 1 12 6 8 1 13 7 21 1 14 8 22 1 15 9 23 1 16 9 24 1 17 9 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 11 25 1 22 11 26 1 23 11 27 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 15 2 28 14 16 1 29 16 17 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 @MOLECULE ACETYLCYSTEINE 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SG 1.3209 0.5294 -1.2710 S.3 1 CYS1 -0.1759 2 O -2.2858 -1.8465 -0.4340 O.3 1 CYS1 -0.4793 3 OXT -0.2478 -1.8850 0.5238 O.2 1 CYS1 -0.2489 4 O -3.9302 1.0003 -0.0068 O.2 0 UNK0 -0.2761 5 N -1.9595 0.8229 1.1005 N.am 1 CYS1 -0.3020 6 CA -1.1401 0.3133 0.0029 C.3 1 CYS1 0.1290 7 CB 0.2937 0.8633 0.1905 C.3 1 CYS1 0.0195 8 C -1.1712 -1.2267 0.0472 C.2 1 CYS1 0.3261 9 C -3.2667 1.1151 1.0227 C.2 0 UNK0 0.2106 10 C -3.9232 1.6146 2.3046 C.3 0 UNK0 0.0122 11 HA -1.5426 0.6543 -0.9523 H 1 CYS1 0.0623 12 HB1 0.7765 0.4542 1.0793 H 1 CYS1 0.0397 13 HB2 0.2622 1.9453 0.3241 H 1 CYS1 0.0397 14 H -1.5011 0.9437 1.9918 H 1 CYS1 0.1495 15 H -4.9805 1.8254 2.1412 H 0 UNK0 0.0322 16 H -3.8427 0.8641 3.0914 H 0 UNK0 0.0322 17 H -3.4418 2.5307 2.6478 H 0 UNK0 0.0322 18 HG 2.4233 1.1259 -0.8084 H 1 CYS1 0.1017 19 H -2.2306 -2.7864 -0.3600 H 1 CYS1 0.2951 @BOND 1 1 7 1 2 1 18 1 3 2 8 1 4 2 19 1 5 3 8 2 6 4 9 2 7 5 9 am 8 5 14 1 9 5 6 1 10 6 7 1 11 6 8 1 12 6 11 1 13 7 12 1 14 7 13 1 15 9 10 1 16 10 15 1 17 10 16 1 18 10 17 1 @MOLECULE ACETYLCYSTEINE 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 SG 1.4099 0.4718 -0.8836 S.3 1 CYS1 -0.1759 2 O -1.0334 -2.5876 1.2820 O.3 1 CYS1 -0.4793 3 OXT -0.9424 -1.9658 -0.8844 O.2 1 CYS1 -0.2489 4 O -1.1029 1.7137 2.8567 O.2 0 UNK0 -0.2761 5 N -1.9901 0.2667 1.3552 N.am 1 CYS1 -0.3020 6 CA -0.7466 -0.1860 0.7380 C.3 1 CYS1 0.1290 7 CB -0.2947 0.8102 -0.3548 C.3 1 CYS1 0.0195 8 C -0.9044 -1.6480 0.3025 C.2 1 CYS1 0.3261 9 C -2.0781 1.1577 2.3537 C.2 0 UNK0 0.2106 10 C -3.4825 1.4699 2.8576 C.3 0 UNK0 0.0122 11 HA 0.0196 -0.1927 1.5152 H 1 CYS1 0.0623 12 HB1 -0.3229 1.8324 0.0238 H 1 CYS1 0.0397 13 HB2 -0.9585 0.7739 -1.2194 H 1 CYS1 0.0397 14 H -2.8448 -0.1426 1.0068 H 1 CYS1 0.1495 15 H -3.4495 2.1970 3.6697 H 0 UNK0 0.0322 16 H -4.0927 1.8833 2.0541 H 0 UNK0 0.0322 17 H -3.9642 0.5652 3.2293 H 0 UNK0 0.0322 18 HG 1.4823 1.4677 -1.7713 H 1 CYS1 0.1017 19 H -1.1314 -3.4582 0.9286 H 1 CYS1 0.2951 @BOND 1 1 7 1 2 1 18 1 3 2 8 1 4 2 19 1 5 3 8 2 6 4 9 2 7 5 9 am 8 5 14 1 9 5 6 1 10 6 7 1 11 6 8 1 12 6 11 1 13 7 12 1 14 7 13 1 15 9 10 1 16 10 15 1 17 10 16 1 18 10 17 1 @MOLECULE MELPHALAN 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -7.0897 -7.2619 1.0364 Cl 1 LIG1 -0.1238 2 CL -10.2440 -1.0558 1.6029 Cl 1 LIG1 -0.1238 3 O 0.6286 1.0791 2.8563 O.3 1 LIG1 -0.4795 4 OXT 1.4490 -1.0311 3.0770 O.2 1 LIG1 -0.2492 5 N -6.8293 -3.2346 1.4259 N.pl3 1 LIG1 -0.3276 6 N -1.6910 -0.2043 4.1626 N.3 1 LIG1 -0.3181 7 C -5.5655 -2.5985 1.4976 C.ar 1 LIG1 0.0298 8 C -1.6638 -0.6404 1.7226 C.3 1 LIG1 -0.0020 9 C -3.0209 -1.3182 1.6429 C.ar 1 LIG1 -0.0452 10 C -6.9672 -4.5532 0.8106 C.3 1 LIG1 0.0257 11 C -8.0232 -2.5856 1.9642 C.3 1 LIG1 0.0257 12 CA -0.9388 -0.8225 3.0710 C.3 1 LIG1 0.1072 13 C -5.4588 -1.2041 1.7316 C.ar 1 LIG1 -0.0404 14 C -4.3642 -3.3347 1.3384 C.ar 1 LIG1 -0.0404 15 C -4.2032 -0.5708 1.8026 C.ar 1 LIG1 -0.0568 16 C -3.1076 -2.7036 1.4104 C.ar 1 LIG1 -0.0568 17 C -6.9161 -5.6852 1.8463 C.3 1 LIG1 0.0383 18 C -8.8045 -1.8215 0.8862 C.3 1 LIG1 0.0383 19 C 0.4873 -0.2696 3.0059 C.2 1 LIG1 0.3220 20 H -1.7852 0.4217 1.5028 H 1 LIG1 0.0334 21 H -1.0469 -1.0398 0.9158 H 1 LIG1 0.0334 22 H -7.9248 -4.5931 0.2906 H 1 LIG1 0.0475 23 H -6.2140 -4.7005 0.0365 H 1 LIG1 0.0475 24 H -8.6696 -3.3524 2.3923 H 1 LIG1 0.0475 25 H -7.7662 -1.9298 2.7961 H 1 LIG1 0.0475 26 HA -0.8653 -1.8908 3.2794 H 1 LIG1 0.0577 27 H -6.3355 -0.5867 1.8510 H 1 LIG1 0.0636 28 H -4.3776 -4.4001 1.1690 H 1 LIG1 0.0636 29 H -4.1523 0.4933 1.9815 H 1 LIG1 0.0621 30 H -2.2082 -3.2896 1.2893 H 1 LIG1 0.0621 31 H -5.9712 -5.6940 2.3895 H 1 LIG1 0.0445 32 H -7.7222 -5.5973 2.5749 H 1 LIG1 0.0445 33 H -8.2025 -1.0347 0.4316 H 1 LIG1 0.0445 34 H -9.1445 -2.4862 0.0918 H 1 LIG1 0.0445 35 H1 -2.6434 -0.5401 4.1900 H 1 LIG1 0.1190 36 H2 -1.2856 -0.4224 5.0616 H 1 LIG1 0.1190 37 H 1.5355 1.3406 2.8249 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 3 19 1 4 3 37 1 5 4 19 2 6 5 7 1 7 5 10 1 8 5 11 1 9 6 35 1 10 6 36 1 11 6 12 1 12 7 13 ar 13 7 14 ar 14 8 9 1 15 8 12 1 16 8 20 1 17 8 21 1 18 9 15 ar 19 9 16 ar 20 10 17 1 21 10 22 1 22 10 23 1 23 11 18 1 24 11 24 1 25 11 25 1 26 12 19 1 27 12 26 1 28 13 15 ar 29 13 27 1 30 14 16 ar 31 14 28 1 32 15 29 1 33 16 30 1 34 17 31 1 35 17 32 1 36 18 33 1 37 18 34 1 @MOLECULE MELPHALAN 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -9.7596 -1.1295 -0.3200 Cl 1 LIG1 -0.1238 2 CL -7.3301 -7.2304 2.0592 Cl 1 LIG1 -0.1238 3 O 0.9494 -0.8532 4.1021 O.3 1 LIG1 -0.4795 4 OXT 1.0037 0.8563 2.6087 O.2 1 LIG1 -0.2492 5 N -6.8318 -3.2424 1.5244 N.pl3 1 LIG1 -0.3276 6 N -1.1377 -0.0541 1.1229 N.3 1 LIG1 -0.3181 7 C -5.6541 -2.5976 1.9762 C.ar 1 LIG1 0.0298 8 C -2.0163 -0.6125 3.3674 C.3 1 LIG1 -0.0020 9 C -3.2823 -1.2996 2.8848 C.ar 1 LIG1 -0.0452 10 C -8.0657 -2.4858 1.3214 C.3 1 LIG1 0.0257 11 C -6.8392 -4.6786 1.2530 C.3 1 LIG1 0.0257 12 CA -0.8239 -0.7123 2.3937 C.3 1 LIG1 0.1072 13 C -4.5810 -3.3377 2.5343 C.ar 1 LIG1 -0.0404 14 C -5.5079 -1.1901 1.8854 C.ar 1 LIG1 -0.0404 15 C -3.4102 -2.6977 2.9838 C.ar 1 LIG1 -0.0568 16 C -4.3375 -0.5483 2.3333 C.ar 1 LIG1 -0.0568 17 C -8.2417 -2.0432 -0.1379 C.3 1 LIG1 0.0383 18 C -7.3445 -5.4933 2.4519 C.3 1 LIG1 0.0383 19 C 0.4569 -0.1593 3.0370 C.2 1 LIG1 0.3220 20 H -1.7523 -1.0548 4.3294 H 1 LIG1 0.0334 21 H -2.2378 0.4356 3.5766 H 1 LIG1 0.0334 22 H -8.9085 -3.1177 1.6030 H 1 LIG1 0.0475 23 H -8.1110 -1.6300 1.9951 H 1 LIG1 0.0475 24 H -7.4911 -4.8651 0.3990 H 1 LIG1 0.0475 25 H -5.8521 -5.0190 0.9402 H 1 LIG1 0.0475 26 HA -0.6376 -1.7662 2.1842 H 1 LIG1 0.0577 27 H -4.6348 -4.4100 2.6407 H 1 LIG1 0.0636 28 H -6.2834 -0.5721 1.4603 H 1 LIG1 0.0636 29 H -2.6088 -3.2860 3.4065 H 1 LIG1 0.0621 30 H -4.2518 0.5251 2.2468 H 1 LIG1 0.0621 31 H -7.4260 -1.3992 -0.4664 H 1 LIG1 0.0445 32 H -8.2877 -2.8983 -0.8125 H 1 LIG1 0.0445 33 H -6.7190 -5.3475 3.3325 H 1 LIG1 0.0445 34 H -8.3667 -5.2228 2.7170 H 1 LIG1 0.0445 35 H1 -1.9736 -0.4369 0.7045 H 1 LIG1 0.1190 36 H2 -0.3959 -0.1778 0.4487 H 1 LIG1 0.1190 37 H 1.7354 -0.4596 4.4481 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 3 19 1 4 3 37 1 5 4 19 2 6 5 7 1 7 5 10 1 8 5 11 1 9 6 35 1 10 6 36 1 11 6 12 1 12 7 13 ar 13 7 14 ar 14 8 9 1 15 8 12 1 16 8 20 1 17 8 21 1 18 9 15 ar 19 9 16 ar 20 10 17 1 21 10 22 1 22 10 23 1 23 11 18 1 24 11 24 1 25 11 25 1 26 12 19 1 27 12 26 1 28 13 15 ar 29 13 27 1 30 14 16 ar 31 14 28 1 32 15 29 1 33 16 30 1 34 17 31 1 35 17 32 1 36 18 33 1 37 18 34 1 @MOLECULE PRILOCAINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4404 1.6304 1.4049 C.2 1 LIG1 0.2340 2 N 0.4643 0.7176 0.4152 N.am 1 LIG1 -0.2840 3 C 1.4625 -0.2508 0.1107 C.ar 1 LIG1 0.0364 4 O 1.3261 1.7596 2.2506 O.2 1 LIG1 -0.2738 5 C -0.8152 2.5189 1.4459 C.3 1 LIG1 0.0822 6 C 1.0738 -1.4191 -0.5921 C.ar 1 LIG1 -0.0292 7 N -0.9387 3.2757 0.1882 N.3 1 LIG1 -0.3059 8 H -1.6605 1.8335 1.5302 H 1 LIG1 0.0554 9 C 2.8280 -0.0652 0.4397 C.ar 1 LIG1 -0.0402 10 C -0.3759 -1.6491 -0.9859 C.3 1 LIG1 -0.0380 11 C 2.0392 -2.3915 -0.9296 C.ar 1 LIG1 -0.0571 12 C -2.2811 3.7908 -0.0442 C.3 1 LIG1 -0.0037 13 C -0.8279 3.4540 2.6748 C.3 1 LIG1 -0.0411 14 C -2.3355 4.4564 -1.4261 C.3 1 LIG1 -0.0433 15 C 3.7840 -1.0405 0.0989 C.ar 1 LIG1 -0.0600 16 C -3.7232 5.0204 -1.7502 C.3 1 LIG1 -0.0641 17 C 3.3898 -2.2055 -0.5825 C.ar 1 LIG1 -0.0614 18 H -0.3688 0.6757 -0.1531 H 1 LIG1 0.1549 19 H -0.2669 4.0287 0.1394 H 1 LIG1 0.1226 20 H 3.1685 0.8270 0.9420 H 1 LIG1 0.0636 21 H -0.5047 -2.6060 -1.4925 H 1 LIG1 0.0278 22 H -1.0157 -1.6492 -0.1029 H 1 LIG1 0.0278 23 H -0.7165 -0.8637 -1.6612 H 1 LIG1 0.0278 24 H 1.7481 -3.2868 -1.4594 H 1 LIG1 0.0621 25 H -3.0061 2.9770 0.0041 H 1 LIG1 0.0424 26 H -2.5493 4.5174 0.7226 H 1 LIG1 0.0424 27 H -0.0427 4.2086 2.6124 H 1 LIG1 0.0249 28 H -1.7799 3.9733 2.7791 H 1 LIG1 0.0249 29 H -0.6780 2.8954 3.5997 H 1 LIG1 0.0249 30 H -1.6021 5.2623 -1.4774 H 1 LIG1 0.0275 31 H -2.0556 3.7339 -2.1941 H 1 LIG1 0.0275 32 H 4.8222 -0.8908 0.3561 H 1 LIG1 0.0618 33 H -3.7327 5.4858 -2.7360 H 1 LIG1 0.0230 34 H -4.4786 4.2341 -1.7463 H 1 LIG1 0.0230 35 H -4.0211 5.7760 -1.0228 H 1 LIG1 0.0230 36 H 4.1237 -2.9532 -0.8451 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 2 3 1 5 1 4 2 3 1 5 2 18 1 6 3 6 ar 7 3 9 ar 8 5 7 1 9 5 13 1 10 5 8 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 19 1 15 9 15 ar 16 9 20 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 17 ar 21 11 24 1 22 12 14 1 23 12 25 1 24 12 26 1 25 13 27 1 26 13 28 1 27 13 29 1 28 14 16 1 29 14 30 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 @MOLECULE PRILOCAINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7337 2.0676 0.7642 C.2 1 LIG1 0.2340 2 N 0.6082 0.8154 0.2842 N.am 1 LIG1 -0.2840 3 C 1.6107 -0.1765 0.0936 C.ar 1 LIG1 0.0364 4 O 1.7919 2.5645 1.1483 O.2 1 LIG1 -0.2738 5 C -0.5605 2.8878 0.8663 C.3 1 LIG1 0.0822 6 C 1.2198 -1.5390 0.1066 C.ar 1 LIG1 -0.0292 7 N -1.3642 2.7623 -0.3676 N.3 1 LIG1 -0.3059 8 H -0.2506 3.9266 0.9814 H 1 LIG1 0.0554 9 C 2.9664 0.1514 -0.1546 C.ar 1 LIG1 -0.0402 10 C -0.2275 -1.9349 0.3482 C.3 1 LIG1 -0.0380 11 C 2.1832 -2.5493 -0.0999 C.ar 1 LIG1 -0.0571 12 C -2.5642 3.5917 -0.4256 C.3 1 LIG1 -0.0037 13 C -1.3396 2.4684 2.1295 C.3 1 LIG1 -0.0411 14 C -2.2374 5.0871 -0.5850 C.3 1 LIG1 -0.0433 15 C 3.9203 -0.8631 -0.3595 C.ar 1 LIG1 -0.0600 16 C -3.4919 5.9334 -0.8270 C.3 1 LIG1 -0.0641 17 C 3.5301 -2.2137 -0.3289 C.ar 1 LIG1 -0.0614 18 H -0.3392 0.5199 0.0981 H 1 LIG1 0.1549 19 H -0.8031 2.9584 -1.1849 H 1 LIG1 0.1226 20 H 3.2950 1.1779 -0.2064 H 1 LIG1 0.0636 21 H -0.3480 -3.0185 0.3600 H 1 LIG1 0.0278 22 H -0.5735 -1.5492 1.3077 H 1 LIG1 0.0278 23 H -0.8682 -1.5345 -0.4379 H 1 LIG1 0.0278 24 H 1.8928 -3.5897 -0.0849 H 1 LIG1 0.0621 25 H -3.1305 3.2618 -1.2971 H 1 LIG1 0.0424 26 H -3.2133 3.4187 0.4321 H 1 LIG1 0.0424 27 H -2.1188 3.1881 2.3794 H 1 LIG1 0.0249 28 H -1.8106 1.4925 2.0048 H 1 LIG1 0.0249 29 H -0.6836 2.4093 2.9992 H 1 LIG1 0.0249 30 H -1.7342 5.4638 0.3052 H 1 LIG1 0.0275 31 H -1.5466 5.2287 -1.4172 H 1 LIG1 0.0275 32 H 4.9520 -0.6034 -0.5459 H 1 LIG1 0.0618 33 H -3.2347 6.9874 -0.9339 H 1 LIG1 0.0230 34 H -4.0078 5.6235 -1.7363 H 1 LIG1 0.0230 35 H -4.1926 5.8446 0.0037 H 1 LIG1 0.0230 36 H 4.2621 -2.9919 -0.4873 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 2 3 1 5 1 4 2 3 1 5 2 18 1 6 3 6 ar 7 3 9 ar 8 5 7 1 9 5 13 1 10 5 8 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 19 1 15 9 15 ar 16 9 20 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 17 ar 21 11 24 1 22 12 14 1 23 12 25 1 24 12 26 1 25 13 27 1 26 13 28 1 27 13 29 1 28 14 16 1 29 14 30 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 @MOLECULE DOXAPRAM 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 8.0996 1.1524 5.1971 O.2 1 LIG1 -0.2743 2 O 0.1990 1.6923 -0.3876 O.3 1 LIG1 -0.3772 3 N 5.9039 1.4510 5.7339 N.am 1 LIG1 -0.3004 4 N 2.0514 1.4209 1.7826 N.3 1 LIG1 -0.2980 5 C 4.8393 0.0264 4.1414 C.3 1 LIG1 -0.0020 6 C 6.3949 -0.2230 4.1137 C.3 1 LIG1 0.1010 7 C 4.6008 0.9320 5.3705 C.3 1 LIG1 0.0191 8 C 4.2090 0.6570 2.8687 C.3 1 LIG1 -0.0344 9 C 6.9060 0.8765 5.0614 C.2 1 LIG1 0.2308 10 C 6.8433 -1.5464 4.7897 C.ar 1 LIG1 -0.0278 11 C 6.9656 -0.0896 2.6757 C.ar 1 LIG1 -0.0278 12 C 2.6664 0.6814 2.8844 C.3 1 LIG1 -0.0006 13 C 6.0311 2.4995 6.7431 C.3 1 LIG1 0.0119 14 C 8.1456 -2.0577 4.5528 C.ar 1 LIG1 -0.0572 15 C 7.4932 1.1248 2.1622 C.ar 1 LIG1 -0.0572 16 C 6.0195 -2.2437 5.7114 C.ar 1 LIG1 -0.0572 17 C 6.8973 -1.2045 1.8032 C.ar 1 LIG1 -0.0572 18 C 0.6149 1.5721 1.9935 C.3 1 LIG1 0.0224 19 C 2.2754 0.7913 0.4818 C.3 1 LIG1 0.0224 20 C 6.5199 1.9352 8.0843 C.3 1 LIG1 -0.0493 21 C -0.0589 2.3488 0.8490 C.3 1 LIG1 0.0604 22 C 1.5909 1.5655 -0.6590 C.3 1 LIG1 0.0604 23 C 8.5906 -3.2411 5.1715 C.ar 1 LIG1 -0.0615 24 C 7.9663 1.2054 0.8383 C.ar 1 LIG1 -0.0615 25 C 6.4636 -3.4274 6.3320 C.ar 1 LIG1 -0.0615 26 C 7.3702 -1.1247 0.4798 C.ar 1 LIG1 -0.0615 27 C 7.7468 -3.9317 6.0582 C.ar 1 LIG1 -0.0617 28 C 7.9098 0.0803 -0.0030 C.ar 1 LIG1 -0.0617 29 H 4.3067 -0.9169 4.2500 H 1 LIG1 0.0333 30 H 4.1993 0.3590 6.2071 H 1 LIG1 0.0468 31 H 3.9155 1.7563 5.1738 H 1 LIG1 0.0468 32 H 4.5947 1.6676 2.7267 H 1 LIG1 0.0281 33 H 4.5051 0.0830 1.9934 H 1 LIG1 0.0281 34 H 2.2885 -0.3421 2.8970 H 1 LIG1 0.0427 35 H 2.3326 1.1273 3.8207 H 1 LIG1 0.0427 36 H 6.7206 3.2664 6.3870 H 1 LIG1 0.0462 37 H 5.0689 2.9938 6.8825 H 1 LIG1 0.0462 38 H 8.8239 -1.5383 3.8918 H 1 LIG1 0.0621 39 H 7.5366 2.0195 2.7644 H 1 LIG1 0.0621 40 H 5.0393 -1.8841 5.9796 H 1 LIG1 0.0621 41 H 6.4726 -2.1360 2.1480 H 1 LIG1 0.0621 42 H 0.1485 0.5896 2.0832 H 1 LIG1 0.0449 43 H 0.4311 2.0910 2.9350 H 1 LIG1 0.0449 44 H 3.3416 0.7336 0.2657 H 1 LIG1 0.0449 45 H 1.9017 -0.2337 0.4968 H 1 LIG1 0.0449 46 H 6.5902 2.7242 8.8332 H 1 LIG1 0.0245 47 H 5.8356 1.1761 8.4644 H 1 LIG1 0.0245 48 H 7.5065 1.4804 7.9904 H 1 LIG1 0.0245 49 H 0.3092 3.3752 0.8089 H 1 LIG1 0.0572 50 H -1.1361 2.4002 1.0078 H 1 LIG1 0.0572 51 H 1.7233 1.0414 -1.6055 H 1 LIG1 0.0572 52 H 2.0369 2.5544 -0.7752 H 1 LIG1 0.0572 53 H 9.5836 -3.6148 4.9696 H 1 LIG1 0.0618 54 H 8.3683 2.1362 0.4662 H 1 LIG1 0.0618 55 H 5.8191 -3.9452 7.0270 H 1 LIG1 0.0618 56 H 7.3140 -1.9884 -0.1662 H 1 LIG1 0.0618 57 H 8.0873 -4.8383 6.5365 H 1 LIG1 0.0618 58 H 8.2713 0.1440 -1.0188 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 21 1 3 2 22 1 4 3 7 1 5 3 9 am 6 3 13 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 29 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 32 1 21 8 33 1 22 10 14 ar 23 10 16 ar 24 11 15 ar 25 11 17 ar 26 12 34 1 27 12 35 1 28 13 20 1 29 13 36 1 30 13 37 1 31 14 23 ar 32 14 38 1 33 15 24 ar 34 15 39 1 35 16 25 ar 36 16 40 1 37 17 26 ar 38 17 41 1 39 18 21 1 40 18 42 1 41 18 43 1 42 19 22 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 27 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 57 1 61 28 58 1 @MOLECULE DOXAPRAM 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 7.3316 -0.2883 6.6383 O.2 1 LIG1 -0.2743 2 O 0.1939 1.0883 -0.4197 O.3 1 LIG1 -0.3772 3 N 5.3167 0.7250 6.3637 N.am 1 LIG1 -0.3004 4 N 2.5759 1.2883 1.1605 N.3 1 LIG1 -0.2980 5 C 5.1728 0.8484 4.0219 C.3 1 LIG1 -0.0020 6 C 6.3733 -0.0944 4.3779 C.3 1 LIG1 0.1010 7 C 4.3550 0.9764 5.3140 C.3 1 LIG1 0.0191 8 C 4.3082 0.4524 2.8041 C.3 1 LIG1 -0.0344 9 C 6.4157 0.1054 5.9151 C.2 1 LIG1 0.2308 10 C 6.0591 -1.5704 4.0148 C.ar 1 LIG1 -0.0278 11 C 7.7292 0.3459 3.7573 C.ar 1 LIG1 -0.0278 12 C 3.2896 1.5378 2.4117 C.3 1 LIG1 -0.0006 13 C 5.0036 1.0447 7.7539 C.3 1 LIG1 0.0119 14 C 6.5096 -2.1141 2.7847 C.ar 1 LIG1 -0.0572 15 C 8.9337 -0.2917 4.1534 C.ar 1 LIG1 -0.0572 16 C 5.2735 -2.4020 4.8566 C.ar 1 LIG1 -0.0572 17 C 7.8115 1.3178 2.7255 C.ar 1 LIG1 -0.0572 18 C 1.8041 2.4596 0.7573 C.3 1 LIG1 0.0224 19 C 1.6800 0.1358 1.2424 C.3 1 LIG1 0.0224 20 C 5.7737 2.2822 8.2340 C.3 1 LIG1 -0.0493 21 C 1.0417 2.2238 -0.5582 C.3 1 LIG1 0.0604 22 C 0.9121 -0.0911 -0.0722 C.3 1 LIG1 0.0604 23 C 6.2142 -3.4420 2.4224 C.ar 1 LIG1 -0.0615 24 C 10.1727 0.0638 3.5880 C.ar 1 LIG1 -0.0615 25 C 4.9777 -3.7302 4.4950 C.ar 1 LIG1 -0.0615 26 C 9.0502 1.6748 2.1583 C.ar 1 LIG1 -0.0615 27 C 5.4507 -4.2535 3.2792 C.ar 1 LIG1 -0.0617 28 C 10.2338 1.0548 2.5939 C.ar 1 LIG1 -0.0617 29 H 5.5459 1.8609 3.8724 H 1 LIG1 0.0333 30 H 3.5661 0.2245 5.3682 H 1 LIG1 0.0468 31 H 3.8971 1.9616 5.4139 H 1 LIG1 0.0468 32 H 4.9616 0.2666 1.9510 H 1 LIG1 0.0281 33 H 3.7930 -0.4856 3.0094 H 1 LIG1 0.0281 34 H 2.5729 1.6817 3.2215 H 1 LIG1 0.0427 35 H 3.8306 2.4805 2.3198 H 1 LIG1 0.0427 36 H 3.9313 1.2158 7.8563 H 1 LIG1 0.0462 37 H 5.2392 0.1885 8.3879 H 1 LIG1 0.0462 38 H 7.0837 -1.5157 2.0932 H 1 LIG1 0.0621 39 H 8.9179 -1.0773 4.8938 H 1 LIG1 0.0621 40 H 4.8754 -2.0383 5.7917 H 1 LIG1 0.0621 41 H 6.9352 1.8012 2.3250 H 1 LIG1 0.0621 42 H 1.0926 2.7224 1.5419 H 1 LIG1 0.0449 43 H 2.4671 3.3173 0.6384 H 1 LIG1 0.0449 44 H 2.2434 -0.7676 1.4731 H 1 LIG1 0.0449 45 H 0.9670 0.2775 2.0561 H 1 LIG1 0.0449 46 H 5.5168 2.5215 9.2660 H 1 LIG1 0.0245 47 H 6.8515 2.1225 8.1904 H 1 LIG1 0.0245 48 H 5.5384 3.1536 7.6222 H 1 LIG1 0.0245 49 H 1.7362 2.0703 -1.3856 H 1 LIG1 0.0572 50 H 0.4343 3.0942 -0.8062 H 1 LIG1 0.0572 51 H 0.2095 -0.9173 0.0369 H 1 LIG1 0.0572 52 H 1.5978 -0.3578 -0.8779 H 1 LIG1 0.0572 53 H 6.5708 -3.8361 1.4822 H 1 LIG1 0.0618 54 H 11.0758 -0.4315 3.9130 H 1 LIG1 0.0618 55 H 4.3819 -4.3472 5.1514 H 1 LIG1 0.0618 56 H 9.0897 2.4211 1.3785 H 1 LIG1 0.0618 57 H 5.2223 -5.2719 3.0012 H 1 LIG1 0.0618 58 H 11.1828 1.3272 2.1559 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 21 1 3 2 22 1 4 3 7 1 5 3 9 am 6 3 13 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 29 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 32 1 21 8 33 1 22 10 14 ar 23 10 16 ar 24 11 15 ar 25 11 17 ar 26 12 34 1 27 12 35 1 28 13 20 1 29 13 36 1 30 13 37 1 31 14 23 ar 32 14 38 1 33 15 24 ar 34 15 39 1 35 16 25 ar 36 16 40 1 37 17 26 ar 38 17 41 1 39 18 21 1 40 18 42 1 41 18 43 1 42 19 22 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 27 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 57 1 61 28 58 1 @MOLECULE OXAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.0677 -6.7012 -0.5286 Cl 1 LIG1 -0.0835 2 O -2.0929 -0.8459 -0.9004 O.3 1 LIG1 -0.3636 3 O -0.5013 1.1493 1.2394 O.2 1 LIG1 -0.2705 4 N 0.0015 -1.0309 1.3095 N.am 1 LIG1 -0.2812 5 N 0.1353 -0.5038 -1.6691 N.2 1 LIG1 -0.2428 6 C 0.3556 -2.6688 -0.5545 C.ar 1 LIG1 0.0232 7 C 0.7114 -1.6427 -1.5843 C.2 1 LIG1 0.0780 8 C 0.0482 -2.3537 0.8015 C.ar 1 LIG1 0.0428 9 C 1.7924 -1.9312 -2.5630 C.ar 1 LIG1 0.0007 10 C -0.9281 -0.0585 -0.7881 C.3 1 LIG1 0.2246 11 C 0.3410 -4.0300 -0.9445 C.ar 1 LIG1 -0.0324 12 C -0.2028 -3.3865 1.7293 C.ar 1 LIG1 -0.0385 13 C -0.4475 0.0610 0.6701 C.2 1 LIG1 0.2686 14 C 0.0674 -5.0532 -0.0186 C.ar 1 LIG1 0.0417 15 C -0.1972 -4.7320 1.3230 C.ar 1 LIG1 -0.0416 16 C 2.9858 -2.5578 -2.1367 C.ar 1 LIG1 -0.0526 17 C 1.6463 -1.5669 -3.9216 C.ar 1 LIG1 -0.0526 18 C 4.0146 -2.8268 -3.0603 C.ar 1 LIG1 -0.0611 19 C 2.6771 -1.8372 -4.8428 C.ar 1 LIG1 -0.0611 20 C 3.8602 -2.4678 -4.4130 C.ar 1 LIG1 -0.0617 21 H -1.1967 0.9499 -1.1057 H 1 LIG1 0.0952 22 H 0.2042 -0.9195 2.2919 H 1 LIG1 0.1550 23 H 0.5513 -4.3047 -1.9683 H 1 LIG1 0.0639 24 H -0.4183 -3.1484 2.7609 H 1 LIG1 0.0637 25 H -0.4014 -5.5144 2.0393 H 1 LIG1 0.0633 26 H 3.1222 -2.8339 -1.1009 H 1 LIG1 0.0624 27 H 0.7436 -1.0837 -4.2672 H 1 LIG1 0.0624 28 H 4.9238 -3.3073 -2.7301 H 1 LIG1 0.0618 29 H 2.5597 -1.5599 -5.8800 H 1 LIG1 0.0618 30 H 4.6501 -2.6742 -5.1202 H 1 LIG1 0.0618 31 H -2.3579 -0.8469 -1.8073 H 1 LIG1 0.2125 @BOND 1 1 14 1 2 2 31 1 3 2 10 1 4 3 13 2 5 4 8 1 6 4 13 am 7 4 22 1 8 5 7 2 9 5 10 1 10 6 7 1 11 6 8 ar 12 6 11 ar 13 7 9 1 14 8 12 ar 15 9 16 ar 16 9 17 ar 17 10 13 1 18 10 21 1 19 11 14 ar 20 11 23 1 21 12 15 ar 22 12 24 1 23 14 15 ar 24 15 25 1 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 20 ar 30 18 28 1 31 19 20 ar 32 19 29 1 33 20 30 1 @MOLECULE OXAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.6048 -5.6921 1.2343 Cl 1 LIG1 -0.0835 2 O 0.5454 0.2178 0.9345 O.3 1 LIG1 -0.3636 3 O -2.5727 0.3238 -0.2170 O.2 1 LIG1 -0.2705 4 N -1.6832 -1.7032 0.1200 N.am 1 LIG1 -0.2812 5 N 0.5640 -0.3366 -1.3853 N.2 1 LIG1 -0.2428 6 C 0.6167 -2.5666 -0.3855 C.ar 1 LIG1 0.0232 7 C 0.9213 -1.5625 -1.4531 C.2 1 LIG1 0.0780 8 C -0.6217 -2.6222 0.3193 C.ar 1 LIG1 0.0428 9 C 1.6656 -1.9865 -2.6678 C.ar 1 LIG1 0.0007 10 C -0.1763 0.2361 -0.2773 C.3 1 LIG1 0.2246 11 C 1.6087 -3.5266 -0.0702 C.ar 1 LIG1 -0.0324 12 C -0.8565 -3.6484 1.2584 C.ar 1 LIG1 -0.0385 13 C -1.5749 -0.3887 -0.1301 C.2 1 LIG1 0.2686 14 C 1.3753 -4.5339 0.8838 C.ar 1 LIG1 0.0417 15 C 0.1374 -4.6002 1.5441 C.ar 1 LIG1 -0.0416 16 C 1.3536 -3.2125 -3.2985 C.ar 1 LIG1 -0.0526 17 C 2.6772 -1.1624 -3.2130 C.ar 1 LIG1 -0.0526 18 C 2.0530 -3.6140 -4.4533 C.ar 1 LIG1 -0.0611 19 C 3.3747 -1.5667 -4.3681 C.ar 1 LIG1 -0.0611 20 C 3.0639 -2.7923 -4.9874 C.ar 1 LIG1 -0.0617 21 H -0.3366 1.2855 -0.5282 H 1 LIG1 0.0952 22 H -2.6143 -2.0449 0.3083 H 1 LIG1 0.1550 23 H 2.5662 -3.5042 -0.5710 H 1 LIG1 0.0639 24 H -1.8017 -3.7018 1.7793 H 1 LIG1 0.0637 25 H -0.0492 -5.3757 2.2726 H 1 LIG1 0.0633 26 H 0.5764 -3.8515 -2.9044 H 1 LIG1 0.0624 27 H 2.9283 -0.2197 -2.7480 H 1 LIG1 0.0624 28 H 1.8123 -4.5524 -4.9308 H 1 LIG1 0.0618 29 H 4.1488 -0.9354 -4.7792 H 1 LIG1 0.0618 30 H 3.5992 -3.1010 -5.8733 H 1 LIG1 0.0618 31 H 0.4484 -0.6392 1.3204 H 1 LIG1 0.2125 @BOND 1 1 14 1 2 2 31 1 3 2 10 1 4 3 13 2 5 4 8 1 6 4 13 am 7 4 22 1 8 5 7 2 9 5 10 1 10 6 7 1 11 6 8 ar 12 6 11 ar 13 7 9 1 14 8 12 ar 15 9 16 ar 16 9 17 ar 17 10 13 1 18 10 21 1 19 11 14 ar 20 11 23 1 21 12 15 ar 22 12 24 1 23 14 15 ar 24 15 25 1 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 20 ar 30 18 28 1 31 19 20 ar 32 19 29 1 33 20 30 1 @MOLECULE PROPRANOLOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9027 0.5947 0.6234 O.3 1 LIG1 -0.4888 2 O -0.6363 -1.1591 2.4678 O.3 1 LIG1 -0.3872 3 N -2.1977 -2.3033 0.0398 N.3 1 LIG1 -0.3112 4 C -0.1445 -1.5153 1.1911 C.3 1 LIG1 0.1015 5 C -1.2051 -1.2295 0.1121 C.3 1 LIG1 0.0254 6 C -3.1730 -2.1866 -1.0474 C.3 1 LIG1 0.0021 7 C 1.1757 -0.7621 0.9521 C.3 1 LIG1 0.1166 8 C -4.0325 -3.4564 -1.1019 C.3 1 LIG1 -0.0499 9 C -4.0537 -0.9330 -0.9022 C.3 1 LIG1 -0.0499 10 C 1.9588 1.4387 0.3435 C.ar 1 LIG1 0.1283 11 C 1.6608 2.7828 0.0070 C.ar 1 LIG1 0.0238 12 C 2.7075 3.6946 -0.2905 C.ar 1 LIG1 -0.0144 13 C 3.3157 1.0267 0.3763 C.ar 1 LIG1 -0.0193 14 C 0.3216 3.2352 -0.0378 C.ar 1 LIG1 -0.0505 15 C 4.0483 3.2658 -0.2522 C.ar 1 LIG1 -0.0538 16 C 4.3498 1.9341 0.0807 C.ar 1 LIG1 -0.0577 17 C 2.4094 5.0319 -0.6254 C.ar 1 LIG1 -0.0539 18 C 0.0298 4.5714 -0.3729 C.ar 1 LIG1 -0.0611 19 C 1.0724 5.4695 -0.6665 C.ar 1 LIG1 -0.0612 20 H 0.0820 -2.5823 1.2144 H 1 LIG1 0.0640 21 H -1.6746 -0.2638 0.2998 H 1 LIG1 0.0450 22 H -0.7065 -1.1488 -0.8547 H 1 LIG1 0.0450 23 H -2.6379 -2.1156 -1.9953 H 1 LIG1 0.0455 24 H -1.7273 -3.2006 -0.0184 H 1 LIG1 0.1223 25 H 1.6985 -1.2304 0.1165 H 1 LIG1 0.0723 26 H 1.8203 -0.8343 1.8299 H 1 LIG1 0.0723 27 H -4.7416 -3.4148 -1.9292 H 1 LIG1 0.0245 28 H -3.4162 -4.3446 -1.2445 H 1 LIG1 0.0245 29 H -4.6030 -3.5900 -0.1820 H 1 LIG1 0.0245 30 H -4.8208 -0.9057 -1.6764 H 1 LIG1 0.0245 31 H -4.5591 -0.9129 0.0640 H 1 LIG1 0.0245 32 H -3.4754 -0.0144 -0.9988 H 1 LIG1 0.0245 33 H 0.0181 -1.3735 3.1146 H 1 LIG1 0.2100 34 H 3.5939 0.0146 0.6264 H 1 LIG1 0.0654 35 H -0.4955 2.5643 0.1838 H 1 LIG1 0.0625 36 H 4.8498 3.9544 -0.4775 H 1 LIG1 0.0624 37 H 5.3786 1.6063 0.1097 H 1 LIG1 0.0619 38 H 3.2041 5.7278 -0.8522 H 1 LIG1 0.0624 39 H -0.9962 4.9073 -0.4043 H 1 LIG1 0.0618 40 H 0.8468 6.4941 -0.9232 H 1 LIG1 0.0618 @BOND 1 1 7 1 2 1 10 1 3 2 33 1 4 2 4 1 5 3 5 1 6 3 6 1 7 3 24 1 8 4 5 1 9 4 7 1 10 4 20 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 25 1 17 7 26 1 18 8 27 1 19 8 28 1 20 8 29 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 11 ar 25 10 13 ar 26 11 12 ar 27 11 14 ar 28 12 15 ar 29 12 17 ar 30 13 16 ar 31 13 34 1 32 14 18 ar 33 14 35 1 34 15 16 ar 35 15 36 1 36 16 37 1 37 17 19 ar 38 17 38 1 39 18 19 ar 40 18 39 1 41 19 40 1 @MOLECULE PROPRANOLOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6947 0.7945 0.7883 O.3 1 LIG1 -0.4888 2 O -0.1970 -2.4184 2.1999 O.3 1 LIG1 -0.3872 3 N -2.3949 -1.9569 0.1741 N.3 1 LIG1 -0.3112 4 C -0.4151 -1.2305 1.4646 C.3 1 LIG1 0.1015 5 C -0.9771 -1.6089 0.0838 C.3 1 LIG1 0.0254 6 C -3.0016 -2.4472 -1.0660 C.3 1 LIG1 0.0021 7 C 0.9247 -0.4851 1.3628 C.3 1 LIG1 0.1166 8 C -4.4281 -2.9343 -0.7797 C.3 1 LIG1 -0.0499 9 C -2.9979 -1.3790 -2.1739 C.3 1 LIG1 -0.0499 10 C 1.7720 1.6310 0.5734 C.ar 1 LIG1 0.1283 11 C 1.5257 2.8844 -0.0409 C.ar 1 LIG1 0.0238 12 C 2.5964 3.7842 -0.2845 C.ar 1 LIG1 -0.0144 13 C 3.1019 1.2976 0.9373 C.ar 1 LIG1 -0.0193 14 C 0.2152 3.2567 -0.4205 C.ar 1 LIG1 -0.0505 15 C 3.9097 3.4342 0.0842 C.ar 1 LIG1 -0.0538 16 C 4.1599 2.1928 0.6938 C.ar 1 LIG1 -0.0577 17 C 2.3500 5.0311 -0.8962 C.ar 1 LIG1 -0.0539 18 C -0.0250 4.5027 -1.0311 C.ar 1 LIG1 -0.0611 19 C 1.0411 5.3897 -1.2688 C.ar 1 LIG1 -0.0612 20 H -1.1269 -0.6072 2.0082 H 1 LIG1 0.0640 21 H -0.8549 -0.7610 -0.5899 H 1 LIG1 0.0450 22 H -0.4018 -2.4315 -0.3435 H 1 LIG1 0.0450 23 H -2.4305 -3.3056 -1.4223 H 1 LIG1 0.0455 24 H -2.5173 -2.6476 0.9086 H 1 LIG1 0.1223 25 H 1.6287 -1.0605 0.7587 H 1 LIG1 0.0723 26 H 1.3525 -0.3613 2.3592 H 1 LIG1 0.0723 27 H -4.8905 -3.3440 -1.6782 H 1 LIG1 0.0245 28 H -4.4327 -3.7196 -0.0231 H 1 LIG1 0.0245 29 H -5.0613 -2.1217 -0.4214 H 1 LIG1 0.0245 30 H -3.5201 -1.7382 -3.0610 H 1 LIG1 0.0245 31 H -3.4947 -0.4652 -1.8459 H 1 LIG1 0.0245 32 H -1.9869 -1.1192 -2.4868 H 1 LIG1 0.0245 33 H 0.1030 -2.1858 3.0654 H 1 LIG1 0.2100 34 H 3.3405 0.3567 1.4087 H 1 LIG1 0.0654 35 H -0.6192 2.5925 -0.2487 H 1 LIG1 0.0625 36 H 4.7291 4.1142 -0.0982 H 1 LIG1 0.0624 37 H 5.1674 1.9254 0.9765 H 1 LIG1 0.0619 38 H 3.1631 5.7177 -1.0825 H 1 LIG1 0.0624 39 H -1.0295 4.7778 -1.3173 H 1 LIG1 0.0618 40 H 0.8551 6.3450 -1.7372 H 1 LIG1 0.0618 @BOND 1 1 7 1 2 1 10 1 3 2 33 1 4 2 4 1 5 3 5 1 6 3 6 1 7 3 24 1 8 4 5 1 9 4 7 1 10 4 20 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 25 1 17 7 26 1 18 8 27 1 19 8 28 1 20 8 29 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 11 ar 25 10 13 ar 26 11 12 ar 27 11 14 ar 28 12 15 ar 29 12 17 ar 30 13 16 ar 31 13 34 1 32 14 18 ar 33 14 35 1 34 15 16 ar 35 15 36 1 36 16 37 1 37 17 19 ar 38 17 38 1 39 18 19 ar 40 18 39 1 41 19 40 1 @MOLECULE TRIMIPRAMINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5940 1.8667 0.8628 N.pl3 1 LIG1 -0.2993 2 C 0.8401 0.4869 0.8416 C.ar 1 LIG1 0.0372 3 C 1.5401 2.8598 0.5507 C.ar 1 LIG1 0.0372 4 C -0.7950 2.2475 0.5738 C.3 1 LIG1 0.0210 5 H -1.7411 0.8772 1.9257 H 1 LIG1 0.0326 6 C 1.2172 -0.1638 -0.3520 C.ar 1 LIG1 -0.0257 7 C 2.4760 2.7705 -0.5244 C.ar 1 LIG1 -0.0257 8 C -1.8028 1.9404 1.7054 C.3 1 LIG1 -0.0150 9 C 2.5785 1.6172 -1.5263 C.3 1 LIG1 -0.0219 10 C 1.4058 0.6331 -1.6254 C.3 1 LIG1 -0.0219 11 C -3.2338 2.2558 1.2131 C.3 1 LIG1 0.0023 12 N -4.2797 1.8215 2.1410 N.3 1 LIG1 -0.3080 13 C 0.7017 -0.2644 2.0288 C.ar 1 LIG1 -0.0401 14 C 1.5429 4.0166 1.3651 C.ar 1 LIG1 -0.0401 15 C 1.4425 -1.5572 -0.3539 C.ar 1 LIG1 -0.0568 16 C 3.3908 3.8294 -0.7241 C.ar 1 LIG1 -0.0568 17 C -1.4762 2.7240 2.9903 C.3 1 LIG1 -0.0598 18 C -5.5431 2.4358 1.7549 C.3 1 LIG1 -0.0130 19 C -4.4496 0.3725 2.1196 C.3 1 LIG1 -0.0130 20 C 2.4561 5.0625 1.1475 C.ar 1 LIG1 -0.0600 21 C 0.9262 -1.6539 2.0249 C.ar 1 LIG1 -0.0600 22 C 3.3863 4.9668 0.1015 C.ar 1 LIG1 -0.0614 23 C 1.2949 -2.3016 0.8316 C.ar 1 LIG1 -0.0614 24 H -0.8545 3.3077 0.3228 H 1 LIG1 0.0471 25 H -1.1094 1.7202 -0.3272 H 1 LIG1 0.0471 26 H 2.7277 2.0541 -2.5145 H 1 LIG1 0.0317 27 H 3.4914 1.0635 -1.3038 H 1 LIG1 0.0317 28 H 1.5874 -0.0537 -2.4527 H 1 LIG1 0.0317 29 H 0.4856 1.1612 -1.8744 H 1 LIG1 0.0317 30 H -3.3109 3.3344 1.0666 H 1 LIG1 0.0429 31 H -3.4092 1.8020 0.2362 H 1 LIG1 0.0429 32 H 0.4206 0.2249 2.9497 H 1 LIG1 0.0636 33 H 0.8423 4.1057 2.1811 H 1 LIG1 0.0636 34 H 1.7346 -2.0615 -1.2634 H 1 LIG1 0.0621 35 H 4.1080 3.7746 -1.5302 H 1 LIG1 0.0621 36 H -1.5222 3.7998 2.8202 H 1 LIG1 0.0233 37 H -2.1775 2.4849 3.7899 H 1 LIG1 0.0233 38 H -0.4793 2.4856 3.3604 H 1 LIG1 0.0233 39 H -6.3395 2.1393 2.4387 H 1 LIG1 0.0391 40 H -5.4690 3.5233 1.7910 H 1 LIG1 0.0391 41 H -5.8349 2.1465 0.7442 H 1 LIG1 0.0391 42 H -5.2680 0.0766 2.7770 H 1 LIG1 0.0391 43 H -4.6758 0.0123 1.1150 H 1 LIG1 0.0391 44 H -3.5571 -0.1411 2.4744 H 1 LIG1 0.0391 45 H 2.4442 5.9340 1.7852 H 1 LIG1 0.0618 46 H 0.8160 -2.2216 2.9370 H 1 LIG1 0.0618 47 H 4.0928 5.7654 -0.0710 H 1 LIG1 0.0618 48 H 1.4690 -3.3675 0.8262 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 6 ar 5 2 13 ar 6 3 7 ar 7 3 14 ar 8 4 8 1 9 4 24 1 10 4 25 1 11 5 8 1 12 6 10 1 13 6 15 ar 14 7 9 1 15 7 16 ar 16 8 11 1 17 8 17 1 18 9 10 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 18 1 27 12 19 1 28 13 21 ar 29 13 32 1 30 14 20 ar 31 14 33 1 32 15 23 ar 33 15 34 1 34 16 22 ar 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 22 ar 46 20 45 1 47 21 23 ar 48 21 46 1 49 22 47 1 50 23 48 1 @MOLECULE TRIMIPRAMINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3456 1.7791 0.1800 N.pl3 1 LIG1 -0.2993 2 C 0.7467 0.4161 0.2858 C.ar 1 LIG1 0.0372 3 C 1.1419 2.9571 -0.0110 C.ar 1 LIG1 0.0372 4 C -1.1278 1.9273 0.1641 C.3 1 LIG1 0.0210 5 H -2.1331 3.4477 1.2743 H 1 LIG1 0.0326 6 C 1.7693 -0.1528 -0.5163 C.ar 1 LIG1 -0.0257 7 C 2.5379 2.9610 -0.3404 C.ar 1 LIG1 -0.0257 8 C -1.8290 2.4233 1.4742 C.3 1 LIG1 -0.0150 9 C 3.3509 1.7298 -0.6942 C.3 1 LIG1 -0.0219 10 C 2.5696 0.6863 -1.4735 C.3 1 LIG1 -0.0219 11 C -3.1311 1.6206 1.7123 C.3 1 LIG1 0.0023 12 N -3.9786 2.1693 2.7730 N.3 1 LIG1 -0.3080 13 C 0.0641 -0.4627 1.1706 C.ar 1 LIG1 -0.0401 14 C 0.5385 4.2399 0.1405 C.ar 1 LIG1 -0.0401 15 C 2.0979 -1.5236 -0.4142 C.ar 1 LIG1 -0.0568 16 C 3.2565 4.1773 -0.4203 C.ar 1 LIG1 -0.0568 17 C -0.9504 2.4876 2.7474 C.3 1 LIG1 -0.0598 18 C -4.6625 3.3844 2.3434 C.3 1 LIG1 -0.0130 19 C -4.9868 1.1818 3.1352 C.3 1 LIG1 -0.0130 20 C 1.2578 5.4427 0.0424 C.ar 1 LIG1 -0.0600 21 C 0.3909 -1.8266 1.2738 C.ar 1 LIG1 -0.0600 22 C 2.6294 5.4141 -0.2247 C.ar 1 LIG1 -0.0614 23 C 1.4136 -2.3618 0.4790 C.ar 1 LIG1 -0.0614 24 H -1.3996 2.5930 -0.6560 H 1 LIG1 0.0471 25 H -1.5786 0.9837 -0.1472 H 1 LIG1 0.0471 26 H 4.1884 2.0385 -1.3215 H 1 LIG1 0.0317 27 H 3.7936 1.3039 0.2074 H 1 LIG1 0.0317 28 H 3.2689 0.0486 -2.0157 H 1 LIG1 0.0317 29 H 1.9247 1.1427 -2.2257 H 1 LIG1 0.0317 30 H -3.7091 1.5529 0.7890 H 1 LIG1 0.0429 31 H -2.8580 0.5982 1.9752 H 1 LIG1 0.0429 32 H -0.7439 -0.1157 1.7883 H 1 LIG1 0.0636 33 H -0.5061 4.3623 0.3531 H 1 LIG1 0.0636 34 H 2.8862 -1.9433 -1.0220 H 1 LIG1 0.0621 35 H 4.3109 4.1711 -0.6560 H 1 LIG1 0.0621 36 H -1.4832 2.9890 3.5554 H 1 LIG1 0.0233 37 H -0.6681 1.5075 3.1237 H 1 LIG1 0.0233 38 H -0.0358 3.0560 2.5872 H 1 LIG1 0.0233 39 H -5.3290 3.7427 3.1288 H 1 LIG1 0.0391 40 H -3.9582 4.1886 2.1353 H 1 LIG1 0.0391 41 H -5.2594 3.2103 1.4470 H 1 LIG1 0.0391 42 H -5.6255 1.5598 3.9344 H 1 LIG1 0.0391 43 H -5.6195 0.9270 2.2835 H 1 LIG1 0.0391 44 H -4.5168 0.2669 3.4975 H 1 LIG1 0.0391 45 H 0.7531 6.3878 0.1792 H 1 LIG1 0.0618 46 H -0.1501 -2.4619 1.9595 H 1 LIG1 0.0618 47 H 3.1931 6.3325 -0.2979 H 1 LIG1 0.0618 48 H 1.6704 -3.4084 0.5514 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 6 ar 5 2 13 ar 6 3 7 ar 7 3 14 ar 8 4 8 1 9 4 24 1 10 4 25 1 11 5 8 1 12 6 10 1 13 6 15 ar 14 7 9 1 15 7 16 ar 16 8 11 1 17 8 17 1 18 9 10 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 18 1 27 12 19 1 28 13 21 ar 29 13 32 1 30 14 20 ar 31 14 33 1 32 15 23 ar 33 15 34 1 34 16 22 ar 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 22 ar 46 20 45 1 47 21 23 ar 48 21 46 1 49 22 47 1 50 23 48 1 @MOLECULE KETAMINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5475 1.7279 -2.4179 Cl 1 LIG1 -0.0832 2 O 1.6434 -1.7105 1.5016 O.2 1 LIG1 -0.2951 3 N 0.6247 1.2560 0.4621 N.3 1 LIG1 -0.3039 4 C 0.2012 -0.1400 0.2764 C.3 1 LIG1 0.1045 5 C -1.3538 -0.0785 0.2307 C.3 1 LIG1 -0.0235 6 C -2.0400 0.2352 1.5727 C.3 1 LIG1 -0.0503 7 C -1.6026 -0.7506 2.6596 C.3 1 LIG1 -0.0462 8 C 0.6503 -0.9824 1.5142 C.2 1 LIG1 0.1577 9 C -0.0798 -0.7370 2.8377 C.3 1 LIG1 0.0080 10 C 0.6467 -0.7455 -1.0973 C.ar 1 LIG1 -0.0019 11 C 0.8391 0.0245 -2.2923 C.ar 1 LIG1 0.0463 12 C 0.7539 -2.1589 -1.2308 C.ar 1 LIG1 -0.0550 13 C 2.0494 1.4665 0.7085 C.3 1 LIG1 -0.0146 14 C 1.2348 -0.6010 -3.4930 C.ar 1 LIG1 -0.0431 15 C 1.1417 -2.7739 -2.4340 C.ar 1 LIG1 -0.0613 16 C 1.4021 -1.9917 -3.5668 C.ar 1 LIG1 -0.0604 17 H -1.6833 0.6427 -0.5190 H 1 LIG1 0.0291 18 H -1.7360 -1.0416 -0.1124 H 1 LIG1 0.0291 19 H -1.8031 1.2538 1.8827 H 1 LIG1 0.0266 20 H -3.1229 0.1958 1.4516 H 1 LIG1 0.0266 21 H -2.0846 -0.4963 3.6039 H 1 LIG1 0.0269 22 H -1.9367 -1.7574 2.4045 H 1 LIG1 0.0269 23 H 0.2411 0.2274 3.2318 H 1 LIG1 0.0342 24 H 0.2204 -1.4934 3.5633 H 1 LIG1 0.0342 25 H 0.3786 1.7636 -0.3770 H 1 LIG1 0.1228 26 H 0.5328 -2.8165 -0.4045 H 1 LIG1 0.0621 27 H 2.2618 2.5352 0.6844 H 1 LIG1 0.0388 28 H 2.3625 1.0996 1.6861 H 1 LIG1 0.0388 29 H 2.6612 0.9895 -0.0578 H 1 LIG1 0.0388 30 H 1.3899 -0.0049 -4.3804 H 1 LIG1 0.0632 31 H 1.2306 -3.8490 -2.4875 H 1 LIG1 0.0618 32 H 1.6975 -2.4575 -4.4955 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 2 8 2 3 3 13 1 4 3 25 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 10 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 9 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 23 1 20 9 24 1 21 10 11 ar 22 10 12 ar 23 11 14 ar 24 12 15 ar 25 12 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 16 ar 32 15 31 1 33 16 32 1 @MOLECULE KETAMINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.1405 -2.4937 0.4373 Cl 1 LIG1 -0.0832 2 O -1.0281 -2.0285 0.1358 O.2 1 LIG1 -0.2951 3 N -0.5966 1.2856 -0.1921 N.3 1 LIG1 -0.3039 4 C 0.1980 0.0881 0.1415 C.3 1 LIG1 0.1045 5 C 1.1995 0.6534 1.1976 C.3 1 LIG1 -0.0235 6 C 0.5883 0.9255 2.5856 C.3 1 LIG1 -0.0503 7 C -0.1244 -0.3160 3.1334 C.3 1 LIG1 -0.0462 8 C -0.6877 -1.0284 0.7682 C.2 1 LIG1 0.1577 9 C -1.2286 -0.7938 2.1808 C.3 1 LIG1 0.0080 10 C 1.0041 -0.4434 -1.0844 C.ar 1 LIG1 -0.0019 11 C 1.8748 -1.5784 -1.0105 C.ar 1 LIG1 0.0463 12 C 0.9167 0.2237 -2.3380 C.ar 1 LIG1 -0.0550 13 C -1.9155 1.0921 -0.7901 C.3 1 LIG1 -0.0146 14 C 2.5840 -2.0129 -2.1490 C.ar 1 LIG1 -0.0431 15 C 1.6298 -0.2182 -3.4669 C.ar 1 LIG1 -0.0613 16 C 2.4637 -1.3416 -3.3755 C.ar 1 LIG1 -0.0604 17 H 2.0282 -0.0338 1.3497 H 1 LIG1 0.0291 18 H 1.6723 1.5637 0.8240 H 1 LIG1 0.0291 19 H 1.3716 1.2369 3.2774 H 1 LIG1 0.0266 20 H -0.1158 1.7565 2.5295 H 1 LIG1 0.0266 21 H 0.5985 -1.1177 3.2924 H 1 LIG1 0.0269 22 H -0.5550 -0.0928 4.1098 H 1 LIG1 0.0269 23 H -1.6745 -1.7156 2.5550 H 1 LIG1 0.0342 24 H -2.0255 -0.0521 2.1301 H 1 LIG1 0.0342 25 H -0.6292 1.9261 0.5881 H 1 LIG1 0.1228 26 H 0.3010 1.0989 -2.4727 H 1 LIG1 0.0621 27 H -2.2801 2.0443 -1.1751 H 1 LIG1 0.0388 28 H -1.8810 0.3871 -1.6213 H 1 LIG1 0.0388 29 H -2.6435 0.7366 -0.0608 H 1 LIG1 0.0388 30 H 3.2336 -2.8731 -2.0788 H 1 LIG1 0.0632 31 H 1.5368 0.3099 -4.4045 H 1 LIG1 0.0618 32 H 3.0134 -1.6838 -4.2400 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 2 8 2 3 3 13 1 4 3 25 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 10 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 9 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 23 1 20 9 24 1 21 10 11 ar 22 10 12 ar 23 11 14 ar 24 12 15 ar 25 12 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 16 ar 32 15 31 1 33 16 32 1 @MOLECULE PEMOLINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1698 1.6307 0.1552 O.2 1 LIG1 -0.4497 2 O 1.9565 -1.3264 -0.0034 O.2 1 LIG1 -0.2691 3 N 2.3365 0.9815 -0.0060 N.am 1 LIG1 -0.1284 4 N 1.7347 3.3049 0.0652 N.pl3 1 LIG1 -0.3151 5 C 0.1012 0.2245 0.1287 C.3 1 LIG1 0.2051 6 C -0.5517 -0.3767 1.3678 C.ar 1 LIG1 0.0018 7 C 1.5730 -0.1580 0.0331 C.2 1 LIG1 0.2856 8 C -1.2154 -1.6191 1.2750 C.ar 1 LIG1 -0.0546 9 C -0.4843 0.2814 2.6164 C.ar 1 LIG1 -0.0546 10 C 1.4888 1.9484 0.0646 C.2 1 LIG1 0.2724 11 C -1.8126 -2.1934 2.4140 C.ar 1 LIG1 -0.0614 12 C -1.0816 -0.2932 3.7552 C.ar 1 LIG1 -0.0614 13 C -1.7467 -1.5301 3.6542 C.ar 1 LIG1 -0.0617 14 H -0.4240 -0.0957 -0.7725 H 1 LIG1 0.0885 15 H -1.2665 -2.1365 0.3281 H 1 LIG1 0.0622 16 H 0.0275 1.2282 2.7076 H 1 LIG1 0.0622 17 H -2.3198 -3.1438 2.3364 H 1 LIG1 0.0618 18 H -1.0279 0.2147 4.7068 H 1 LIG1 0.0618 19 H -2.2041 -1.9708 4.5279 H 1 LIG1 0.0618 20 H 2.6615 3.7006 0.0049 H 1 LIG1 0.1464 21 H 1.0068 4.0021 0.1235 H 1 LIG1 0.1464 @BOND 1 1 5 1 2 1 10 1 3 2 7 2 4 3 7 1 5 3 10 2 6 4 10 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 14 1 12 6 8 ar 13 6 9 ar 14 8 11 ar 15 8 15 1 16 9 12 ar 17 9 16 1 18 11 13 ar 19 11 17 1 20 12 13 ar 21 12 18 1 22 13 19 1 @MOLECULE PEMOLINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6117 1.2219 1.1257 O.2 1 LIG1 -0.4497 2 O -0.0891 -0.6137 -1.2615 O.2 1 LIG1 -0.2691 3 N 0.7585 1.5439 -0.9503 N.am 1 LIG1 -0.1284 4 N 1.8749 3.3149 0.2256 N.pl3 1 LIG1 -0.3151 5 C 1.0650 -0.0305 0.7859 C.3 1 LIG1 0.2051 6 C -0.0189 -0.5029 1.7477 C.ar 1 LIG1 0.0018 7 C 0.4984 0.2425 -0.6018 C.2 1 LIG1 0.2856 8 C -0.2438 -1.8855 1.9227 C.ar 1 LIG1 -0.0546 9 C -0.8191 0.4241 2.4527 C.ar 1 LIG1 -0.0546 10 C 1.3860 2.0365 0.0606 C.2 1 LIG1 0.2724 11 C -1.2503 -2.3371 2.7983 C.ar 1 LIG1 -0.0614 12 C -1.8254 -0.0280 3.3283 C.ar 1 LIG1 -0.0614 13 C -2.0407 -1.4085 3.5022 C.ar 1 LIG1 -0.0617 14 H 1.8654 -0.7693 0.7206 H 1 LIG1 0.0885 15 H 0.3553 -2.6043 1.3830 H 1 LIG1 0.0622 16 H -0.6669 1.4857 2.3239 H 1 LIG1 0.0622 17 H -1.4169 -3.3963 2.9287 H 1 LIG1 0.0618 18 H -2.4335 0.6850 3.8653 H 1 LIG1 0.0618 19 H -2.8130 -1.7548 4.1731 H 1 LIG1 0.0618 20 H 1.7859 4.0373 -0.4741 H 1 LIG1 0.1464 21 H 2.3596 3.6222 1.0562 H 1 LIG1 0.1464 @BOND 1 1 5 1 2 1 10 1 3 2 7 2 4 3 7 1 5 3 10 2 6 4 10 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 14 1 12 6 8 ar 13 6 9 ar 14 8 11 ar 15 8 15 1 16 9 12 ar 17 9 16 1 18 11 13 ar 19 11 17 1 20 12 13 ar 21 12 18 1 22 13 19 1 @MOLECULE MITOTANE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.3202 1.7122 -2.9345 Cl 1 LIG1 -0.1036 2 CL 0.8242 3.9824 -1.5255 Cl 1 LIG1 -0.1036 3 CL -1.2493 2.2840 2.3928 Cl 1 LIG1 -0.0832 4 CL -0.2544 -4.4454 -0.3951 Cl 1 LIG1 -0.0835 5 C 0.2758 1.6098 -0.2608 C.3 1 LIG1 0.0405 6 C 0.1521 0.0887 -0.2981 C.ar 1 LIG1 -0.0373 7 C 1.0955 2.0534 0.9583 C.ar 1 LIG1 -0.0191 8 C 0.7672 2.2002 -1.6060 C.3 1 LIG1 0.1186 9 C 1.2675 -0.7224 -0.6061 C.ar 1 LIG1 -0.0565 10 C -1.0897 -0.5235 -0.0189 C.ar 1 LIG1 -0.0565 11 C 0.4660 2.3770 2.1896 C.ar 1 LIG1 0.0448 12 C 2.5073 2.1256 0.8785 C.ar 1 LIG1 -0.0565 13 C 1.1415 -2.1247 -0.6363 C.ar 1 LIG1 -0.0431 14 C -1.2156 -1.9258 -0.0490 C.ar 1 LIG1 -0.0431 15 C 1.2402 2.7785 3.2968 C.ar 1 LIG1 -0.0431 16 C 3.2745 2.5266 1.9880 C.ar 1 LIG1 -0.0614 17 C -0.1002 -2.7274 -0.3580 C.ar 1 LIG1 0.0410 18 C 2.6408 2.8564 3.1985 C.ar 1 LIG1 -0.0604 19 H -0.7306 2.0098 -0.1467 H 1 LIG1 0.0424 20 H 1.7649 1.8540 -1.8725 H 1 LIG1 0.0643 21 H 2.2265 -0.2754 -0.8206 H 1 LIG1 0.0621 22 H -1.9533 0.0796 0.2206 H 1 LIG1 0.0621 23 H 3.0222 1.8724 -0.0352 H 1 LIG1 0.0621 24 H 1.9990 -2.7374 -0.8730 H 1 LIG1 0.0632 25 H -2.1692 -2.3853 0.1657 H 1 LIG1 0.0632 26 H 0.7563 3.0252 4.2305 H 1 LIG1 0.0632 27 H 4.3505 2.5794 1.9100 H 1 LIG1 0.0618 28 H 3.2278 3.1637 4.0515 H 1 LIG1 0.0618 @BOND 1 1 8 1 2 2 8 1 3 3 11 1 4 4 17 1 5 5 6 1 6 5 7 1 7 5 8 1 8 5 19 1 9 6 9 ar 10 6 10 ar 11 7 11 ar 12 7 12 ar 13 8 20 1 14 9 13 ar 15 9 21 1 16 10 14 ar 17 10 22 1 18 11 15 ar 19 12 16 ar 20 12 23 1 21 13 17 ar 22 13 24 1 23 14 17 ar 24 14 25 1 25 15 18 ar 26 15 26 1 27 16 18 ar 28 16 27 1 29 18 28 1 @MOLECULE MITOTANE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.8392 2.9673 -0.7319 Cl 1 LIG1 -0.1036 2 CL 1.7374 3.3999 -2.0159 Cl 1 LIG1 -0.1036 3 CL -0.6162 1.2379 2.0802 Cl 1 LIG1 -0.0832 4 CL -1.4041 -4.3276 0.0728 Cl 1 LIG1 -0.0835 5 C 1.2539 1.1176 -0.5595 C.3 1 LIG1 0.0405 6 C 0.5506 -0.2375 -0.4174 C.ar 1 LIG1 -0.0373 7 C 1.7857 1.6987 0.7622 C.ar 1 LIG1 -0.0191 8 C 0.5666 2.1633 -1.4829 C.3 1 LIG1 0.1186 9 C 1.2536 -1.3050 0.1859 C.ar 1 LIG1 -0.0565 10 C -0.7691 -0.4647 -0.8772 C.ar 1 LIG1 -0.0565 11 C 1.0207 1.7846 1.9612 C.ar 1 LIG1 0.0448 12 C 3.1229 2.1617 0.7822 C.ar 1 LIG1 -0.0565 13 C 0.6514 -2.5684 0.3391 C.ar 1 LIG1 -0.0431 14 C -1.3719 -1.7284 -0.7240 C.ar 1 LIG1 -0.0431 15 C 1.5972 2.3308 3.1262 C.ar 1 LIG1 -0.0431 16 C 3.6899 2.7052 1.9492 C.ar 1 LIG1 -0.0614 17 C -0.6633 -2.7808 -0.1150 C.ar 1 LIG1 0.0410 18 C 2.9254 2.7914 3.1243 C.ar 1 LIG1 -0.0604 19 H 2.1445 0.8273 -1.1194 H 1 LIG1 0.0424 20 H 0.2147 1.6854 -2.3973 H 1 LIG1 0.0643 21 H 2.2634 -1.1554 0.5396 H 1 LIG1 0.0621 22 H -1.3433 0.3192 -1.3451 H 1 LIG1 0.0621 23 H 3.7292 2.1067 -0.1102 H 1 LIG1 0.0621 24 H 1.1996 -3.3736 0.8058 H 1 LIG1 0.0632 25 H -2.3810 -1.8884 -1.0742 H 1 LIG1 0.0632 26 H 1.0141 2.3956 4.0332 H 1 LIG1 0.0632 27 H 4.7114 3.0560 1.9415 H 1 LIG1 0.0618 28 H 3.3564 3.2078 4.0228 H 1 LIG1 0.0618 @BOND 1 1 8 1 2 2 8 1 3 3 11 1 4 4 17 1 5 5 6 1 6 5 7 1 7 5 8 1 8 5 19 1 9 6 9 ar 10 6 10 ar 11 7 11 ar 12 7 12 ar 13 8 20 1 14 9 13 ar 15 9 21 1 16 10 14 ar 17 10 22 1 18 11 15 ar 19 12 16 ar 20 12 23 1 21 13 17 ar 22 13 24 1 23 14 17 ar 24 14 25 1 25 15 18 ar 26 15 26 1 27 16 18 ar 28 16 27 1 29 18 28 1 @MOLECULE LEVODOPA 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5133 1.2698 -0.3501 O.3 1 LIG1 -0.5033 2 O -1.3431 -4.6168 3.3744 O.3 1 LIG1 -0.4795 3 O 0.0249 -0.6515 -2.3646 O.3 1 LIG1 -0.5033 4 OXT -2.8304 -3.0469 2.6673 O.2 1 LIG1 -0.2492 5 N -0.7111 -2.5065 5.3043 N.3 1 LIG1 -0.3181 6 C 0.4195 -2.0646 3.1566 C.3 1 LIG1 -0.0019 7 CA -0.9301 -2.2332 3.8858 C.3 1 LIG1 0.1072 8 C 0.3171 -1.6838 1.6885 C.ar 1 LIG1 -0.0417 9 C -0.0474 -0.3712 1.3243 C.ar 1 LIG1 -0.0133 10 C 0.5799 -2.6378 0.6837 C.ar 1 LIG1 -0.0548 11 C -0.1524 -0.0097 -0.0337 C.ar 1 LIG1 0.1585 12 C -1.7912 -3.3336 3.2566 C.2 1 LIG1 0.3220 13 C 0.4772 -2.2800 -0.6740 C.ar 1 LIG1 -0.0163 14 C 0.1127 -0.9686 -1.0382 C.ar 1 LIG1 0.1582 15 H 1.0098 -2.9780 3.2472 H 1 LIG1 0.0334 16 H 1.0032 -1.2898 3.6559 H 1 LIG1 0.0334 17 HA -1.4832 -1.2960 3.8114 H 1 LIG1 0.0577 18 H -0.2515 0.3625 2.0908 H 1 LIG1 0.0658 19 H 0.8572 -3.6474 0.9500 H 1 LIG1 0.0621 20 H 0.6795 -3.0161 -1.4383 H 1 LIG1 0.0655 21 H1 -1.5836 -2.5795 5.8080 H 1 LIG1 0.1190 22 H2 -0.2236 -3.3808 5.4407 H 1 LIG1 0.1190 23 H -0.6039 1.4333 -1.2743 H 1 LIG1 0.2923 24 H -1.9239 -5.2343 2.9575 H 1 LIG1 0.2951 25 H -0.1878 0.2507 -2.5377 H 1 LIG1 0.2923 @BOND 1 1 11 1 2 1 23 1 3 2 12 1 4 2 24 1 5 3 14 1 6 3 25 1 7 4 12 2 8 5 21 1 9 5 22 1 10 5 7 1 11 6 7 1 12 6 8 1 13 6 15 1 14 6 16 1 15 7 12 1 16 7 17 1 17 8 9 ar 18 8 10 ar 19 9 11 ar 20 9 18 1 21 10 13 ar 22 10 19 1 23 11 14 ar 24 13 14 ar 25 13 20 1 @MOLECULE LEVODOPA 25 25 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3725 1.3165 0.1974 O.3 1 LIG1 -0.5033 2 O -1.5912 -1.7993 4.5490 O.3 1 LIG1 -0.4795 3 O -0.4240 -0.1662 -2.2190 O.3 1 LIG1 -0.5033 4 OXT -2.7337 -2.9566 2.9585 O.2 1 LIG1 -0.2492 5 N -0.0259 -4.3170 4.5164 N.3 1 LIG1 -0.3181 6 C 0.7077 -2.7725 2.7371 C.3 1 LIG1 -0.0019 7 CA -0.4533 -3.6139 3.3083 C.3 1 LIG1 0.1072 8 C 0.4094 -2.0683 1.4233 C.ar 1 LIG1 -0.0417 9 C 0.1576 -0.6804 1.3990 C.ar 1 LIG1 -0.0133 10 C 0.3781 -2.8027 0.2205 C.ar 1 LIG1 -0.0548 11 C -0.1269 -0.0277 0.1830 C.ar 1 LIG1 0.1585 12 C -1.6976 -2.7641 3.5904 C.2 1 LIG1 0.3220 13 C 0.0962 -2.1536 -0.9966 C.ar 1 LIG1 -0.0163 14 C -0.1561 -0.7676 -1.0214 C.ar 1 LIG1 0.1582 15 H 1.5735 -3.4159 2.5744 H 1 LIG1 0.0334 16 H 1.0289 -2.0328 3.4726 H 1 LIG1 0.0334 17 HA -0.7279 -4.3668 2.5682 H 1 LIG1 0.0577 18 H 0.1762 -0.1125 2.3180 H 1 LIG1 0.0658 19 H 0.5684 -3.8660 0.2284 H 1 LIG1 0.0621 20 H 0.0740 -2.7230 -1.9143 H 1 LIG1 0.0655 21 H1 -0.7406 -4.9488 4.8487 H 1 LIG1 0.1190 22 H2 0.7959 -4.8798 4.3495 H 1 LIG1 0.1190 23 H -0.5904 1.6832 -0.6435 H 1 LIG1 0.2923 24 H -2.3970 -1.3199 4.6613 H 1 LIG1 0.2951 25 H -0.5507 0.7668 -2.1684 H 1 LIG1 0.2923 @BOND 1 1 11 1 2 1 23 1 3 2 12 1 4 2 24 1 5 3 14 1 6 3 25 1 7 4 12 2 8 5 21 1 9 5 22 1 10 5 7 1 11 6 7 1 12 6 8 1 13 6 15 1 14 6 16 1 15 7 12 1 16 7 17 1 17 8 9 ar 18 8 10 ar 19 9 11 ar 20 9 18 1 21 10 13 ar 22 10 19 1 23 11 14 ar 24 13 14 ar 25 13 20 1 @MOLECULE ENFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.9757 -0.5219 1.3532 Cl 1 LIG1 -0.0763 2 F 0.5610 0.0936 -1.5953 F 1 LIG1 -0.1704 3 F 0.7454 -1.1953 0.1958 F 1 LIG1 -0.1704 4 F -1.7086 -1.3159 -1.0550 F 1 LIG1 -0.2191 5 F 2.0097 2.3069 -0.4836 F 1 LIG1 -0.1782 6 F 2.0185 1.9864 1.6739 F 1 LIG1 -0.1782 7 O 0.4480 1.0168 0.4436 O.3 1 LIG1 -0.2553 8 C 0.1606 -0.0793 -0.3100 C.3 1 LIG1 0.4059 9 C -1.3644 -0.2695 -0.3041 C.3 1 LIG1 0.2635 10 C 1.7542 1.3933 0.4847 C.3 1 LIG1 0.3509 11 H -1.8712 0.6031 -0.7165 H 1 LIG1 0.0914 12 H 2.4334 0.5479 0.3722 H 1 LIG1 0.1362 @BOND 1 1 9 1 2 2 8 1 3 3 8 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE ENFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.4672 -1.0071 1.3989 Cl 1 LIG1 -0.0763 2 F -0.7453 1.3284 -0.3981 F 1 LIG1 -0.1704 3 F 0.4424 0.1462 -1.8453 F 1 LIG1 -0.1704 4 F -1.8781 -1.0822 -1.1166 F 1 LIG1 -0.2191 5 F 1.5084 2.2106 1.1576 F 1 LIG1 -0.1782 6 F 3.1541 0.8944 0.5940 F 1 LIG1 -0.1782 7 O 1.0672 0.2007 0.3040 O.3 1 LIG1 -0.2553 8 C 0.0150 0.2152 -0.5588 C.3 1 LIG1 0.4059 9 C -0.8465 -1.0250 -0.2740 C.3 1 LIG1 0.2635 10 C 1.8985 1.2759 0.2567 C.3 1 LIG1 0.3509 11 H -0.2721 -1.9422 -0.4060 H 1 LIG1 0.0914 12 H 1.9387 1.7255 -0.7359 H 1 LIG1 0.1362 @BOND 1 1 9 1 2 2 8 1 3 3 8 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE MOLINDONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7716 -3.8584 1.7281 O.3 1 LIG1 -0.3772 2 O 3.7595 2.2646 2.4612 O.2 1 LIG1 -0.2916 3 N 2.3194 -1.7203 2.8404 N.3 1 LIG1 -0.2973 4 N 8.0001 1.5043 4.0113 N.ar 1 LIG1 -0.3611 5 C 4.2564 -0.0704 2.9035 C.3 1 LIG1 0.0352 6 C 4.9780 -0.7745 4.0847 C.3 1 LIG1 -0.0366 7 C 2.7290 -0.3183 2.9329 C.3 1 LIG1 0.0089 8 C 6.4970 -0.5268 4.1046 C.3 1 LIG1 -0.0111 9 C 5.9730 1.8300 3.2126 C.ar 1 LIG1 0.0416 10 C 6.7904 0.8955 3.7801 C.ar 1 LIG1 0.0270 11 C 4.5908 1.4406 2.8416 C.2 1 LIG1 0.1694 12 C 6.6972 3.0640 3.1230 C.ar 1 LIG1 -0.0166 13 C 2.6296 -2.3126 1.5406 C.3 1 LIG1 0.0225 14 C 0.8906 -1.8664 3.0985 C.3 1 LIG1 0.0225 15 C 7.9563 2.8251 3.6172 C.ar 1 LIG1 0.0169 16 C 2.1661 -3.7776 1.4517 C.3 1 LIG1 0.0604 17 C 0.4360 -3.3336 3.0085 C.3 1 LIG1 0.0604 18 C 6.1905 4.3779 2.5788 C.3 1 LIG1 -0.0282 19 C 9.1467 3.7130 3.7672 C.3 1 LIG1 -0.0242 20 C 6.2576 4.4348 1.0492 C.3 1 LIG1 -0.0612 21 H 4.6555 -0.4818 1.9772 H 1 LIG1 0.0393 22 H 4.5511 -0.4029 5.0175 H 1 LIG1 0.0276 23 H 4.7878 -1.8481 4.0741 H 1 LIG1 0.0276 24 H 2.2462 0.2427 2.1309 H 1 LIG1 0.0433 25 H 2.3413 0.1020 3.8623 H 1 LIG1 0.0433 26 H 6.9131 -0.7957 5.0760 H 1 LIG1 0.0328 27 H 6.9805 -1.1663 3.3655 H 1 LIG1 0.0328 28 H 2.1530 -1.7353 0.7468 H 1 LIG1 0.0449 29 H 3.7021 -2.2767 1.3534 H 1 LIG1 0.0449 30 H 0.6513 -1.4769 4.0887 H 1 LIG1 0.0449 31 H 0.3220 -1.2699 2.3833 H 1 LIG1 0.0449 32 H 8.8050 1.0512 4.4200 H 1 LIG1 0.1653 33 H 2.7198 -4.4003 2.1561 H 1 LIG1 0.0572 34 H 2.3557 -4.1755 0.4548 H 1 LIG1 0.0572 35 H -0.6420 -3.4066 3.1526 H 1 LIG1 0.0572 36 H 0.9059 -3.9325 3.7901 H 1 LIG1 0.0572 37 H 5.1651 4.5321 2.9150 H 1 LIG1 0.0311 38 H 6.7770 5.1924 3.0047 H 1 LIG1 0.0311 39 H 9.3145 4.2902 2.8577 H 1 LIG1 0.0292 40 H 9.0023 4.4141 4.5894 H 1 LIG1 0.0292 41 H 10.0504 3.1372 3.9691 H 1 LIG1 0.0292 42 H 5.8899 5.3921 0.6797 H 1 LIG1 0.0233 43 H 7.2820 4.3117 0.6966 H 1 LIG1 0.0233 44 H 5.6508 3.6488 0.5988 H 1 LIG1 0.0233 @BOND 1 1 16 1 2 1 17 1 3 2 11 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 10 ar 8 4 15 ar 9 4 32 1 10 5 6 1 11 5 7 1 12 5 11 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 10 ar 23 9 11 1 24 9 12 ar 25 12 15 ar 26 12 18 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 30 1 32 14 31 1 33 15 19 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 20 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 @MOLECULE MOLINDONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6401 -2.4405 4.1751 O.3 1 LIG1 -0.3772 2 O 3.6676 1.5155 2.5232 O.2 1 LIG1 -0.2916 3 N 2.3540 -1.6328 2.0494 N.3 1 LIG1 -0.2973 4 N 8.0854 1.4228 3.6785 N.ar 1 LIG1 -0.3611 5 C 4.7530 -0.6448 2.1885 C.3 1 LIG1 0.0352 6 C 6.0950 -0.9382 1.4685 C.3 1 LIG1 -0.0366 7 C 3.5403 -1.1292 1.3434 C.3 1 LIG1 0.0089 8 C 7.3271 -0.5732 2.3198 C.3 1 LIG1 -0.0111 9 C 5.9286 1.3861 3.2347 C.ar 1 LIG1 0.0416 10 C 7.0972 0.7052 3.0490 C.ar 1 LIG1 0.0270 11 C 4.6855 0.8362 2.6450 C.2 1 LIG1 0.1694 12 C 6.2158 2.5790 3.9750 C.ar 1 LIG1 -0.0166 13 C 1.6372 -0.6614 2.8655 C.3 1 LIG1 0.0225 14 C 2.5954 -2.8577 2.8040 C.3 1 LIG1 0.0225 15 C 7.5633 2.5690 4.2407 C.ar 1 LIG1 0.0169 16 C 0.3405 -1.2558 3.4419 C.3 1 LIG1 0.0604 17 C 1.2898 -3.4307 3.3828 C.3 1 LIG1 0.0604 18 C 5.2338 3.6469 4.3919 C.3 1 LIG1 -0.0282 19 C 8.4353 3.5332 4.9741 C.3 1 LIG1 -0.0242 20 C 5.0387 4.7084 3.3045 C.3 1 LIG1 -0.0612 21 H 4.7743 -1.2299 3.1068 H 1 LIG1 0.0393 22 H 6.1582 -1.9860 1.1731 H 1 LIG1 0.0276 23 H 6.1214 -0.3609 0.5428 H 1 LIG1 0.0276 24 H 3.8816 -1.9198 0.6742 H 1 LIG1 0.0433 25 H 3.2324 -0.3261 0.6724 H 1 LIG1 0.0433 26 H 7.5143 -1.3648 3.0461 H 1 LIG1 0.0328 27 H 8.2161 -0.5053 1.6920 H 1 LIG1 0.0328 28 H 2.2669 -0.3337 3.6929 H 1 LIG1 0.0449 29 H 1.3970 0.2204 2.2710 H 1 LIG1 0.0449 30 H 3.0664 -3.6038 2.1631 H 1 LIG1 0.0449 31 H 3.2877 -2.6646 3.6235 H 1 LIG1 0.0449 32 H 9.0591 1.1563 3.7125 H 1 LIG1 0.1653 33 H -0.3678 -1.4835 2.6438 H 1 LIG1 0.0572 34 H -0.1432 -0.5383 4.1047 H 1 LIG1 0.0572 35 H 1.5001 -4.3026 4.0023 H 1 LIG1 0.0572 36 H 0.6246 -3.7588 2.5826 H 1 LIG1 0.0572 37 H 4.2791 3.1797 4.6340 H 1 LIG1 0.0311 38 H 5.5866 4.1175 5.3100 H 1 LIG1 0.0311 39 H 8.2044 4.5589 4.6859 H 1 LIG1 0.0292 40 H 8.2867 3.4442 6.0503 H 1 LIG1 0.0292 41 H 9.4902 3.3562 4.7627 H 1 LIG1 0.0292 42 H 4.3272 5.4686 3.6269 H 1 LIG1 0.0233 43 H 5.9789 5.2085 3.0705 H 1 LIG1 0.0233 44 H 4.6574 4.2639 2.3847 H 1 LIG1 0.0233 @BOND 1 1 16 1 2 1 17 1 3 2 11 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 10 ar 8 4 15 ar 9 4 32 1 10 5 6 1 11 5 7 1 12 5 11 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 10 ar 23 9 11 1 24 9 12 ar 25 12 15 ar 26 12 18 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 30 1 32 14 31 1 33 15 19 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 20 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 @MOLECULE MAZINDOL 33 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.6750 -1.6822 -4.8543 Cl 1 LIG1 -0.0835 2 O 0.2347 1.5979 0.5421 O.3 1 LIG1 -0.3462 3 N -1.3232 -0.2065 0.4384 N.pl3 1 LIG1 -0.1796 4 N -2.5918 -1.9091 1.3110 N.2 1 LIG1 -0.0788 5 C 0.0805 0.2070 0.3359 C.3 1 LIG1 0.2563 6 C 0.6578 -0.5406 1.5375 C.ar 1 LIG1 0.0454 7 C -1.5153 -1.2118 1.3401 C.2 1 LIG1 0.3181 8 C -2.3152 -0.4537 -0.5779 C.3 1 LIG1 0.1255 9 C -0.2983 -1.3640 2.1334 C.ar 1 LIG1 0.0753 10 C 0.7451 -0.2601 -0.9710 C.ar 1 LIG1 0.0307 11 C -3.3273 -1.3499 0.1829 C.3 1 LIG1 0.1678 12 C 1.9645 -0.4724 2.0564 C.ar 1 LIG1 -0.0508 13 C -0.0146 -2.1540 3.2593 C.ar 1 LIG1 -0.0464 14 C 1.1469 0.6685 -1.9621 C.ar 1 LIG1 -0.0503 15 C 0.9458 -1.6400 -1.2180 C.ar 1 LIG1 -0.0503 16 C 2.2743 -1.2574 3.1908 C.ar 1 LIG1 -0.0612 17 C 1.2945 -2.0897 3.7872 C.ar 1 LIG1 -0.0609 18 C 1.7441 0.2290 -3.1595 C.ar 1 LIG1 -0.0429 19 C 1.5427 -2.0797 -2.4149 C.ar 1 LIG1 -0.0429 20 C 1.9440 -1.1450 -3.3867 C.ar 1 LIG1 0.0410 21 H -2.7671 0.4729 -0.9327 H 1 LIG1 0.0768 22 H -1.8764 -0.9808 -1.4259 H 1 LIG1 0.0768 23 H -3.7220 -2.1360 -0.4616 H 1 LIG1 0.0829 24 H -4.1722 -0.7626 0.5466 H 1 LIG1 0.0829 25 H 2.7113 0.1604 1.6001 H 1 LIG1 0.0623 26 H -0.7676 -2.7892 3.7024 H 1 LIG1 0.0626 27 H 1.1288 1.7616 0.7994 H 1 LIG1 0.2149 28 H 0.9986 1.7289 -1.8230 H 1 LIG1 0.0623 29 H 0.6393 -2.3759 -0.4892 H 1 LIG1 0.0623 30 H 3.2702 -1.2229 3.6075 H 1 LIG1 0.0618 31 H 1.5514 -2.6828 4.6525 H 1 LIG1 0.0618 32 H 2.0462 0.9493 -3.9056 H 1 LIG1 0.0632 33 H 1.6900 -3.1359 -2.5867 H 1 LIG1 0.0632 @BOND 1 1 20 1 2 2 27 1 3 2 5 1 4 3 5 1 5 3 7 1 6 3 8 1 7 4 7 2 8 4 11 1 9 5 6 1 10 5 10 1 11 6 9 ar 12 6 12 ar 13 7 9 1 14 8 11 1 15 8 21 1 16 8 22 1 17 9 13 ar 18 10 14 ar 19 10 15 ar 20 11 23 1 21 11 24 1 22 12 16 ar 23 12 25 1 24 13 17 ar 25 13 26 1 26 14 18 ar 27 14 28 1 28 15 19 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 31 1 33 18 20 ar 34 18 32 1 35 19 20 ar 36 19 33 1 @MOLECULE MAZINDOL 33 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.6185 0.5628 -4.3850 Cl 1 LIG1 -0.0835 2 O -0.4516 -2.9263 -0.2965 O.3 1 LIG1 -0.3462 3 N -1.3102 -0.7284 0.1415 N.pl3 1 LIG1 -0.1796 4 N -2.6182 0.0410 1.8658 N.2 1 LIG1 -0.0788 5 C -0.1236 -1.5679 -0.0663 C.3 1 LIG1 0.2563 6 C 0.5472 -1.4166 1.2970 C.ar 1 LIG1 0.0454 7 C -1.4785 -0.3768 1.4494 C.2 1 LIG1 0.3181 8 C -2.6582 -0.8830 -0.3446 C.3 1 LIG1 0.1255 9 C -0.2548 -0.6938 2.1802 C.ar 1 LIG1 0.0753 10 C 0.8060 -1.0274 -1.1630 C.ar 1 LIG1 0.0307 11 C -3.4598 -0.0376 0.6787 C.3 1 LIG1 0.1678 12 C 1.8018 -1.9038 1.7102 C.ar 1 LIG1 -0.0508 13 C 0.1395 -0.4123 3.4984 C.ar 1 LIG1 -0.0464 14 C 0.7920 0.3421 -1.5241 C.ar 1 LIG1 -0.0503 15 C 1.7234 -1.8884 -1.8123 C.ar 1 LIG1 -0.0503 16 C 2.2229 -1.6318 3.0323 C.ar 1 LIG1 -0.0612 17 C 1.4007 -0.8917 3.9179 C.ar 1 LIG1 -0.0609 18 C 1.6583 0.8320 -2.5205 C.ar 1 LIG1 -0.0429 19 C 2.5900 -1.3986 -2.8083 C.ar 1 LIG1 -0.0429 20 C 2.5566 -0.0380 -3.1651 C.ar 1 LIG1 0.0410 21 H -2.7655 -0.5117 -1.3640 H 1 LIG1 0.0768 22 H -2.9558 -1.9322 -0.3149 H 1 LIG1 0.0768 23 H -4.4229 -0.4968 0.9044 H 1 LIG1 0.0829 24 H -3.6511 0.9654 0.2932 H 1 LIG1 0.0829 25 H 2.4276 -2.4686 1.0353 H 1 LIG1 0.0623 26 H -0.4994 0.1454 4.1675 H 1 LIG1 0.0626 27 H -0.7773 -3.0066 -1.1797 H 1 LIG1 0.2149 28 H 0.1218 1.0362 -1.0391 H 1 LIG1 0.0623 29 H 1.7761 -2.9342 -1.5474 H 1 LIG1 0.0623 30 H 3.1826 -1.9933 3.3713 H 1 LIG1 0.0618 31 H 1.7392 -0.6959 4.9246 H 1 LIG1 0.0618 32 H 1.6345 1.8786 -2.7868 H 1 LIG1 0.0632 33 H 3.2830 -2.0685 -3.2958 H 1 LIG1 0.0632 @BOND 1 1 20 1 2 2 27 1 3 2 5 1 4 3 5 1 5 3 7 1 6 3 8 1 7 4 7 2 8 4 11 1 9 5 6 1 10 5 10 1 11 6 9 ar 12 6 12 ar 13 7 9 1 14 8 11 1 15 8 21 1 16 8 22 1 17 9 13 ar 18 10 14 ar 19 10 15 ar 20 11 23 1 21 11 24 1 22 12 16 ar 23 12 25 1 24 13 17 ar 25 13 26 1 26 14 18 ar 27 14 28 1 28 15 19 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 31 1 33 18 20 ar 34 18 32 1 35 19 20 ar 36 19 33 1 @MOLECULE METOLAZONE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.3585 6.0599 -0.6886 Cl 1 LIG1 -0.0815 2 S -1.2888 3.1343 -1.7091 S.O2 1 LIG1 0.0574 3 O -2.2620 0.2098 2.7557 O.2 1 LIG1 -0.2695 4 O -1.0040 1.7006 -1.8739 O.2 1 LIG1 -0.1532 5 O -0.2597 4.1376 -2.0212 O.2 1 LIG1 -0.1532 6 N -2.6508 1.6988 4.4481 N.am 1 LIG1 -0.2485 7 N -3.2445 3.9902 3.9173 N.pl3 1 LIG1 -0.3250 8 N -2.6704 3.4871 -2.6722 N.3 1 LIG1 -0.2035 9 C -2.6474 3.1018 4.9156 C.3 1 LIG1 0.0921 10 C -2.8042 3.7961 2.6024 C.ar 1 LIG1 0.0422 11 C -2.3529 2.5214 2.1910 C.ar 1 LIG1 0.0600 12 C -2.4124 1.3669 3.1539 C.2 1 LIG1 0.2541 13 C -2.8362 0.6839 5.4253 C.ar 1 LIG1 0.0413 14 C -1.2278 3.5570 5.3002 C.3 1 LIG1 -0.0294 15 C -1.8931 2.3401 0.8683 C.ar 1 LIG1 -0.0200 16 C -2.8013 4.8744 1.6964 C.ar 1 LIG1 -0.0198 17 C -1.8829 3.4231 -0.0361 C.ar 1 LIG1 0.1241 18 C -4.1344 0.3320 5.8736 C.ar 1 LIG1 -0.0290 19 C -2.3417 4.6979 0.3764 C.ar 1 LIG1 0.0690 20 C -1.7049 0.0318 5.9638 C.ar 1 LIG1 -0.0399 21 C -4.2802 -0.6684 6.8582 C.ar 1 LIG1 -0.0571 22 C -5.3740 1.0045 5.3077 C.3 1 LIG1 -0.0379 23 C -1.8613 -0.9657 6.9440 C.ar 1 LIG1 -0.0600 24 C -3.1488 -1.3149 7.3917 C.ar 1 LIG1 -0.0614 25 H -3.2752 3.1735 5.8048 H 1 LIG1 0.0709 26 H -3.4333 4.9402 4.2050 H 1 LIG1 0.1479 27 H -0.8153 2.9292 6.0903 H 1 LIG1 0.0264 28 H -0.5433 3.5128 4.4523 H 1 LIG1 0.0264 29 H -1.2325 4.5830 5.6690 H 1 LIG1 0.0264 30 H -1.5510 1.3671 0.5472 H 1 LIG1 0.0646 31 H -3.1476 5.8473 2.0139 H 1 LIG1 0.0651 32 H -0.7136 0.2970 5.6260 H 1 LIG1 0.0636 33 H -5.2632 -0.9471 7.2089 H 1 LIG1 0.0621 34 H -6.2837 0.5054 5.6426 H 1 LIG1 0.0278 35 H -5.4240 2.0452 5.6274 H 1 LIG1 0.0278 36 H -5.3626 0.9783 4.2178 H 1 LIG1 0.0278 37 H -0.9936 -1.4621 7.3530 H 1 LIG1 0.0618 38 H -3.2694 -2.0802 8.1442 H 1 LIG1 0.0618 39 H -2.9446 4.4670 -2.6045 H 1 LIG1 0.1442 40 H -3.4371 2.8378 -2.4992 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 am 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 ar 18 10 16 ar 19 11 12 1 20 11 15 ar 21 13 18 ar 22 13 20 ar 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 ar 27 15 30 1 28 16 19 ar 29 16 31 1 30 17 19 ar 31 18 21 ar 32 18 22 1 33 20 23 ar 34 20 32 1 35 21 24 ar 36 21 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 24 ar 41 23 37 1 42 24 38 1 @MOLECULE METOLAZONE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.8109 5.9776 -0.8990 Cl 1 LIG1 -0.0815 2 S -1.7541 2.8902 -1.9998 S.O2 1 LIG1 0.0574 3 O -2.7141 0.2574 2.6351 O.2 1 LIG1 -0.2695 4 O -1.8985 1.4362 -2.1693 O.2 1 LIG1 -0.1532 5 O -0.5579 3.5825 -2.5029 O.2 1 LIG1 -0.1532 6 N -2.4427 1.7608 4.3395 N.am 1 LIG1 -0.2485 7 N -2.4594 4.1390 3.8416 N.pl3 1 LIG1 -0.3250 8 N -3.1276 3.6216 -2.7340 N.3 1 LIG1 -0.2035 9 C -1.9644 3.1070 4.7529 C.3 1 LIG1 0.0921 10 C -2.3043 3.8588 2.4807 C.ar 1 LIG1 0.0422 11 C -2.2888 2.5185 2.0376 C.ar 1 LIG1 0.0600 12 C -2.4961 1.4059 3.0285 C.2 1 LIG1 0.2541 13 C -2.6237 0.7563 5.3335 C.ar 1 LIG1 0.0413 14 C -2.3482 3.4847 6.1980 C.3 1 LIG1 -0.0294 15 C -2.1183 2.2435 0.6628 C.ar 1 LIG1 -0.0200 16 C -2.1591 4.9129 1.5577 C.ar 1 LIG1 -0.0198 17 C -1.9646 3.2991 -0.2609 C.ar 1 LIG1 0.1241 18 C -3.9182 0.3081 5.7036 C.ar 1 LIG1 -0.0290 19 C -1.9876 4.6429 0.1858 C.ar 1 LIG1 0.0690 20 C -1.4843 0.2098 5.9648 C.ar 1 LIG1 -0.0399 21 C -4.0498 -0.6899 6.6926 C.ar 1 LIG1 -0.0571 22 C -5.1693 0.8868 5.0643 C.3 1 LIG1 -0.0379 23 C -1.6271 -0.7833 6.9516 C.ar 1 LIG1 -0.0600 24 C -2.9097 -1.2342 7.3139 C.ar 1 LIG1 -0.0614 25 H -0.8750 3.1037 4.6834 H 1 LIG1 0.0709 26 H -2.3352 5.0994 4.1295 H 1 LIG1 0.1479 27 H -1.8959 2.8174 6.9314 H 1 LIG1 0.0264 28 H -2.0074 4.4918 6.4404 H 1 LIG1 0.0264 29 H -3.4289 3.4600 6.3423 H 1 LIG1 0.0264 30 H -2.1090 1.2204 0.3165 H 1 LIG1 0.0646 31 H -2.1739 5.9372 1.9010 H 1 LIG1 0.0651 32 H -0.4964 0.5497 5.6901 H 1 LIG1 0.0636 33 H -5.0291 -1.0420 6.9822 H 1 LIG1 0.0621 34 H -6.0639 0.6076 5.6214 H 1 LIG1 0.0278 35 H -5.1223 1.9757 5.0356 H 1 LIG1 0.0278 36 H -5.2778 0.5185 4.0441 H 1 LIG1 0.0278 37 H -0.7527 -1.1999 7.4295 H 1 LIG1 0.0618 38 H -3.0199 -1.9970 8.0705 H 1 LIG1 0.0618 39 H -3.1118 4.6378 -2.6494 H 1 LIG1 0.1442 40 H -4.0021 3.2014 -2.4206 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 am 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 ar 18 10 16 ar 19 11 12 1 20 11 15 ar 21 13 18 ar 22 13 20 ar 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 ar 27 15 30 1 28 16 19 ar 29 16 31 1 30 17 19 ar 31 18 21 ar 32 18 22 1 33 20 23 ar 34 20 32 1 35 21 24 ar 36 21 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 24 ar 41 23 37 1 42 24 38 1 @MOLECULE DISOPYRAMIDE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2718 1.1241 -3.4081 C.3 1 LIG1 0.1144 2 C 0.1097 -0.0808 -4.3943 C.2 1 LIG1 0.2269 3 C 1.8065 1.2906 -3.1178 C.3 1 LIG1 -0.0166 4 N 3.8742 0.5989 -1.9460 N.3 1 LIG1 -0.2974 5 C 2.5075 0.1790 -2.2953 C.3 1 LIG1 0.0010 6 C -0.2344 2.4243 -4.0977 C.ar 1 LIG1 0.0606 7 C -0.5316 0.8833 -2.0931 C.ar 1 LIG1 -0.0266 8 N 0.5362 2.9143 -5.1044 N.ar 1 LIG1 -0.2585 9 O -0.1414 0.0853 -5.5869 O.2 1 LIG1 -0.2746 10 N 0.2439 -1.3221 -3.9123 N.am 1 LIG1 -0.3283 11 C 4.2515 0.2530 -0.5539 C.3 1 LIG1 0.0050 12 C 4.7804 0.1947 -3.0446 C.3 1 LIG1 0.0050 13 C 0.1455 4.0294 -5.7545 C.ar 1 LIG1 0.0279 14 C -1.4461 3.0661 -3.7282 C.ar 1 LIG1 -0.0390 15 C -1.7335 0.1238 -2.0707 C.ar 1 LIG1 -0.0572 16 C -0.1329 1.5082 -0.8831 C.ar 1 LIG1 -0.0572 17 C 5.6851 0.6849 -0.1786 C.3 1 LIG1 -0.0497 18 C 5.9013 1.2197 -3.2979 C.3 1 LIG1 -0.0497 19 C 5.2767 -1.2648 -2.9606 C.3 1 LIG1 -0.0497 20 C 3.3042 0.9345 0.4643 C.3 1 LIG1 -0.0497 21 C -1.0357 4.7264 -5.4459 C.ar 1 LIG1 -0.0436 22 C -1.8464 4.2304 -4.4106 C.ar 1 LIG1 -0.0586 23 C -0.8627 1.3325 0.3078 C.ar 1 LIG1 -0.0615 24 C -2.4658 -0.0519 -0.8811 C.ar 1 LIG1 -0.0615 25 C -2.0269 0.5457 0.3125 C.ar 1 LIG1 -0.0617 26 H 2.3402 1.3938 -4.0631 H 1 LIG1 0.0294 27 H 1.9698 2.2443 -2.6148 H 1 LIG1 0.0294 28 H 1.9132 -0.0529 -1.4193 H 1 LIG1 0.0427 29 H 2.5359 -0.7577 -2.8501 H 1 LIG1 0.0427 30 H 0.1423 -2.1102 -4.5349 H 1 LIG1 0.1450 31 H 0.4308 -1.4657 -2.9305 H 1 LIG1 0.1450 32 H 4.1761 -0.8278 -0.4276 H 1 LIG1 0.0457 33 H 4.1990 0.2441 -3.9655 H 1 LIG1 0.0457 34 H 0.7951 4.3762 -6.5445 H 1 LIG1 0.0829 35 H -2.0817 2.6929 -2.9405 H 1 LIG1 0.0636 36 H -2.1246 -0.3283 -2.9698 H 1 LIG1 0.0621 37 H 0.7410 2.1390 -0.8436 H 1 LIG1 0.0621 38 H 5.8733 0.5322 0.8844 H 1 LIG1 0.0245 39 H 6.4516 0.1088 -0.6900 H 1 LIG1 0.0245 40 H 5.8496 1.7429 -0.3854 H 1 LIG1 0.0245 41 H 6.3510 1.0504 -4.2765 H 1 LIG1 0.0245 42 H 5.5093 2.2373 -3.2963 H 1 LIG1 0.0245 43 H 6.7118 1.1707 -2.5755 H 1 LIG1 0.0245 44 H 5.8152 -1.5342 -3.8694 H 1 LIG1 0.0245 45 H 5.9549 -1.4390 -2.1283 H 1 LIG1 0.0245 46 H 4.4493 -1.9668 -2.8604 H 1 LIG1 0.0245 47 H 3.6883 0.8438 1.4807 H 1 LIG1 0.0245 48 H 3.1967 1.9994 0.2543 H 1 LIG1 0.0245 49 H 2.3098 0.4941 0.4978 H 1 LIG1 0.0245 50 H -1.3129 5.6163 -5.9911 H 1 LIG1 0.0633 51 H -2.7642 4.7337 -4.1441 H 1 LIG1 0.0619 52 H -0.5309 1.8098 1.2181 H 1 LIG1 0.0618 53 H -3.3717 -0.6400 -0.8878 H 1 LIG1 0.0618 54 H -2.5894 0.4134 1.2251 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 9 2 6 2 10 am 7 3 5 1 8 3 26 1 9 3 27 1 10 4 5 1 11 4 11 1 12 4 12 1 13 5 28 1 14 5 29 1 15 6 8 ar 16 6 14 ar 17 7 15 ar 18 7 16 ar 19 8 13 ar 20 10 30 1 21 10 31 1 22 11 17 1 23 11 20 1 24 11 32 1 25 12 18 1 26 12 19 1 27 12 33 1 28 13 21 ar 29 13 34 1 30 14 22 ar 31 14 35 1 32 15 24 ar 33 15 36 1 34 16 23 ar 35 16 37 1 36 17 38 1 37 17 39 1 38 17 40 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 21 22 ar 49 21 50 1 50 22 51 1 51 23 25 ar 52 23 52 1 53 24 25 ar 54 24 53 1 55 25 54 1 @MOLECULE DISOPYRAMIDE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0411 1.3622 -2.5243 C.3 1 LIG1 0.1144 2 C -0.5576 2.7953 -2.1578 C.2 1 LIG1 0.2269 3 C 1.3451 1.1842 -1.8062 C.3 1 LIG1 -0.0166 4 N 3.7071 1.9339 -1.4847 N.3 1 LIG1 -0.2974 5 C 2.3674 2.3502 -1.9343 C.3 1 LIG1 0.0010 6 C 0.0487 1.1695 -4.0655 C.ar 1 LIG1 0.0606 7 C -0.9994 0.2650 -1.9833 C.ar 1 LIG1 -0.0266 8 N -1.1344 1.1730 -4.7352 N.ar 1 LIG1 -0.2585 9 O -0.5638 3.1643 -0.9834 O.2 1 LIG1 -0.2746 10 N -0.9900 3.6204 -3.1171 N.am 1 LIG1 -0.3283 11 C 4.8047 2.5796 -2.2485 C.3 1 LIG1 0.0050 12 C 3.7526 2.0327 -0.0067 C.3 1 LIG1 0.0050 13 C -1.1393 0.9793 -6.0703 C.ar 1 LIG1 0.0279 14 C 1.2717 0.9406 -4.7464 C.ar 1 LIG1 -0.0390 15 C -2.2811 0.5385 -1.4316 C.ar 1 LIG1 -0.0572 16 C -0.6008 -1.0922 -2.0781 C.ar 1 LIG1 -0.0572 17 C 6.2111 2.1352 -1.7905 C.3 1 LIG1 -0.0497 18 C 4.5732 0.8990 0.6361 C.3 1 LIG1 -0.0497 19 C 4.0907 3.4372 0.5391 C.3 1 LIG1 -0.0497 20 C 4.7167 2.2569 -3.7605 C.3 1 LIG1 -0.0497 21 C 0.0301 0.7648 -6.8204 C.ar 1 LIG1 -0.0436 22 C 1.2595 0.7424 -6.1400 C.ar 1 LIG1 -0.0586 23 C -1.4298 -2.1333 -1.6194 C.ar 1 LIG1 -0.0615 24 C -3.1108 -0.5026 -0.9719 C.ar 1 LIG1 -0.0615 25 C -2.6856 -1.8393 -1.0614 C.ar 1 LIG1 -0.0617 26 H 1.1454 1.0265 -0.7463 H 1 LIG1 0.0294 27 H 1.8222 0.2597 -2.1305 H 1 LIG1 0.0294 28 H 2.3631 2.6844 -2.9647 H 1 LIG1 0.0427 29 H 2.0440 3.2253 -1.3707 H 1 LIG1 0.0427 30 H -1.3200 4.5430 -2.8750 H 1 LIG1 0.1450 31 H -1.0183 3.2969 -4.0747 H 1 LIG1 0.1450 32 H 4.7297 3.6608 -2.1258 H 1 LIG1 0.0457 33 H 2.7474 1.8333 0.3605 H 1 LIG1 0.0457 34 H -2.1047 0.9969 -6.5539 H 1 LIG1 0.0829 35 H 2.2189 0.8964 -4.2358 H 1 LIG1 0.0636 36 H -2.6661 1.5431 -1.3501 H 1 LIG1 0.0621 37 H 0.3503 -1.3524 -2.5176 H 1 LIG1 0.0621 38 H 6.9809 2.5206 -2.4594 H 1 LIG1 0.0245 39 H 6.4782 2.5085 -0.8057 H 1 LIG1 0.0245 40 H 6.3035 1.0486 -1.7863 H 1 LIG1 0.0245 41 H 4.3494 0.8302 1.7009 H 1 LIG1 0.0245 42 H 4.3227 -0.0651 0.1925 H 1 LIG1 0.0245 43 H 5.6486 1.0348 0.5568 H 1 LIG1 0.0245 44 H 3.9597 3.4635 1.6210 H 1 LIG1 0.0245 45 H 5.1154 3.7418 0.3387 H 1 LIG1 0.0245 46 H 3.4344 4.2001 0.1210 H 1 LIG1 0.0245 47 H 5.6214 2.5700 -4.2821 H 1 LIG1 0.0245 48 H 4.6030 1.1858 -3.9313 H 1 LIG1 0.0245 49 H 3.9067 2.7741 -4.2710 H 1 LIG1 0.0245 50 H -0.0165 0.6136 -7.8887 H 1 LIG1 0.0633 51 H 2.1806 0.5687 -6.6768 H 1 LIG1 0.0619 52 H -1.1024 -3.1593 -1.7008 H 1 LIG1 0.0618 53 H -4.0793 -0.2731 -0.5527 H 1 LIG1 0.0618 54 H -3.3238 -2.6367 -0.7102 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 9 2 6 2 10 am 7 3 5 1 8 3 26 1 9 3 27 1 10 4 5 1 11 4 11 1 12 4 12 1 13 5 28 1 14 5 29 1 15 6 8 ar 16 6 14 ar 17 7 15 ar 18 7 16 ar 19 8 13 ar 20 10 30 1 21 10 31 1 22 11 17 1 23 11 20 1 24 11 32 1 25 12 18 1 26 12 19 1 27 12 33 1 28 13 21 ar 29 13 34 1 30 14 22 ar 31 14 35 1 32 15 24 ar 33 15 36 1 34 16 23 ar 35 16 37 1 36 17 38 1 37 17 39 1 38 17 40 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 21 22 ar 49 21 50 1 50 22 51 1 51 23 25 ar 52 23 52 1 53 24 25 ar 54 24 53 1 55 25 54 1 @MOLECULE MICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 2.6420 2.0271 0.3339 H 1 LIG1 0.0665 2 C 0.7224 1.2939 -0.2618 C.ar 1 LIG1 0.0012 3 C -0.6567 1.5184 -0.5135 C.ar 1 LIG1 0.0480 4 N 2.1629 3.2422 2.7005 N.ar 1 LIG1 -0.3340 5 N 2.8367 5.1677 3.6301 N.ar 1 LIG1 -0.2441 6 C 1.5964 2.3073 0.4760 C.3 1 LIG1 0.1032 7 C 2.2284 5.7010 -3.0517 C.ar 1 LIG1 0.0477 8 C 1.7948 5.3088 -1.7628 C.ar 1 LIG1 -0.0035 9 C 1.8817 4.5243 2.9712 C.ar 1 LIG1 0.0960 10 C -1.4148 0.5428 -1.1917 C.ar 1 LIG1 -0.0247 11 C 1.3100 0.0815 -0.6862 C.ar 1 LIG1 -0.0533 12 C 2.0669 7.0348 -3.4766 C.ar 1 LIG1 -0.0247 13 C 1.3287 2.2904 1.9924 C.3 1 LIG1 0.0546 14 O 1.4422 3.6388 -0.0020 O.3 1 LIG1 -0.3655 15 C 3.8289 4.2050 3.8008 C.ar 1 LIG1 0.0454 16 C 3.4257 3.0176 3.2326 C.ar 1 LIG1 0.0241 17 C 1.9692 3.8691 -1.3014 C.3 1 LIG1 0.0749 18 C 1.2024 6.2695 -0.9112 C.ar 1 LIG1 -0.0536 19 C -0.8166 -0.6576 -1.6174 C.ar 1 LIG1 0.0424 20 C 1.4752 7.9847 -2.6230 C.ar 1 LIG1 0.0424 21 CL -1.4583 2.9660 -0.0095 Cl 1 LIG1 -0.0831 22 CL 2.9613 4.5650 -4.1290 Cl 1 LIG1 -0.0831 23 C 0.5471 -0.8888 -1.3627 C.ar 1 LIG1 -0.0430 24 C 1.0432 7.6011 -1.3398 C.ar 1 LIG1 -0.0430 25 CL 1.2803 9.6163 -3.1489 Cl 1 LIG1 -0.0835 26 CL -1.7548 -1.8446 -2.4464 Cl 1 LIG1 -0.0835 27 H 0.9577 4.9978 2.6725 H 1 LIG1 0.1029 28 H -2.4633 0.7164 -1.3848 H 1 LIG1 0.0647 29 H 2.3558 -0.1112 -0.4958 H 1 LIG1 0.0622 30 H 2.3989 7.3301 -4.4612 H 1 LIG1 0.0647 31 H 0.2861 2.5253 2.2076 H 1 LIG1 0.0521 32 H 1.5161 1.2960 2.3994 H 1 LIG1 0.0521 33 H 4.7499 4.4392 4.3141 H 1 LIG1 0.0845 34 H 3.9201 2.0598 3.1638 H 1 LIG1 0.0825 35 H 3.0335 3.6297 -1.3109 H 1 LIG1 0.0611 36 H 1.4775 3.2149 -2.0224 H 1 LIG1 0.0611 37 H 0.8643 5.9974 0.0777 H 1 LIG1 0.0622 38 H 1.0097 -1.8102 -1.6848 H 1 LIG1 0.0632 39 H 0.5892 8.3276 -0.6818 H 1 LIG1 0.0632 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 11 ar 5 3 10 ar 6 3 21 1 7 4 13 1 8 4 9 ar 9 4 16 ar 10 5 9 ar 11 5 15 ar 12 6 13 1 13 6 14 1 14 7 8 ar 15 7 12 ar 16 7 22 1 17 8 17 1 18 8 18 ar 19 9 27 1 20 10 19 ar 21 10 28 1 22 11 23 ar 23 11 29 1 24 12 20 ar 25 12 30 1 26 13 31 1 27 13 32 1 28 14 17 1 29 15 16 ar 30 15 33 1 31 16 34 1 32 17 35 1 33 17 36 1 34 18 24 ar 35 18 37 1 36 19 23 ar 37 19 26 1 38 20 24 ar 39 20 25 1 40 23 38 1 41 24 39 1 @MOLECULE MICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.5781 2.5660 1.5696 H 1 LIG1 0.0665 2 C 0.3418 1.5673 -0.2543 C.ar 1 LIG1 0.0012 3 C -0.0743 0.3154 0.2731 C.ar 1 LIG1 0.0480 4 N 3.2581 2.9701 1.8582 N.ar 1 LIG1 -0.3340 5 N 3.7019 4.0716 3.7616 N.ar 1 LIG1 -0.2441 6 C 1.1098 2.5674 0.6184 C.3 1 LIG1 0.1032 7 C 2.3419 6.4381 -2.2653 C.ar 1 LIG1 0.0477 8 C 1.4475 5.6827 -1.4694 C.ar 1 LIG1 -0.0035 9 C 2.8533 3.3017 3.0929 C.ar 1 LIG1 0.0960 10 C -0.7677 -0.6036 -0.5396 C.ar 1 LIG1 -0.0247 11 C 0.0235 1.8730 -1.5993 C.ar 1 LIG1 -0.0533 12 C 1.8853 7.5823 -2.9493 C.ar 1 LIG1 -0.0247 13 C 2.5720 2.1238 0.8966 C.3 1 LIG1 0.0546 14 O 0.9737 3.9252 0.1833 O.3 1 LIG1 -0.3655 15 C 4.7653 4.2392 2.8785 C.ar 1 LIG1 0.0454 16 C 4.5100 3.5548 1.7119 C.ar 1 LIG1 0.0241 17 C 1.9341 4.4408 -0.7374 C.3 1 LIG1 0.0749 18 C 0.0948 6.0829 -1.3810 C.ar 1 LIG1 -0.0536 19 C -1.0639 -0.2899 -1.8778 C.ar 1 LIG1 0.0424 20 C 0.5382 7.9780 -2.8502 C.ar 1 LIG1 0.0424 21 CL 0.2250 -0.1253 1.9191 Cl 1 LIG1 -0.0831 22 CL 4.0014 5.9794 -2.4220 Cl 1 LIG1 -0.0831 23 C -0.6708 0.9519 -2.4059 C.ar 1 LIG1 -0.0430 24 C -0.3572 7.2267 -2.0666 C.ar 1 LIG1 -0.0430 25 CL -0.0149 9.3794 -3.6908 Cl 1 LIG1 -0.0835 26 CL -1.9147 -1.4207 -2.8646 Cl 1 LIG1 -0.0835 27 H 1.9151 2.9716 3.5142 H 1 LIG1 0.1029 28 H -1.0791 -1.5538 -0.1309 H 1 LIG1 0.0647 29 H 0.2936 2.8201 -2.0368 H 1 LIG1 0.0622 30 H 2.5711 8.1572 -3.5542 H 1 LIG1 0.0647 31 H 2.5989 1.1089 1.2907 H 1 LIG1 0.0521 32 H 3.1515 2.0950 -0.0265 H 1 LIG1 0.0521 33 H 5.6297 4.8264 3.1517 H 1 LIG1 0.0845 34 H 5.0980 3.4449 0.8126 H 1 LIG1 0.0825 35 H 2.8374 4.7042 -0.1898 H 1 LIG1 0.0611 36 H 2.2164 3.6963 -1.4816 H 1 LIG1 0.0611 37 H -0.6094 5.5177 -0.7884 H 1 LIG1 0.0622 38 H -0.9039 1.2022 -3.4305 H 1 LIG1 0.0632 39 H -1.3924 7.5257 -1.9910 H 1 LIG1 0.0632 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 11 ar 5 3 10 ar 6 3 21 1 7 4 13 1 8 4 9 ar 9 4 16 ar 10 5 9 ar 11 5 15 ar 12 6 13 1 13 6 14 1 14 7 8 ar 15 7 12 ar 16 7 22 1 17 8 17 1 18 8 18 ar 19 9 27 1 20 10 19 ar 21 10 28 1 22 11 23 ar 23 11 29 1 24 12 20 ar 25 12 30 1 26 13 31 1 27 13 32 1 28 14 17 1 29 15 16 ar 30 15 33 1 31 16 34 1 32 17 35 1 33 17 36 1 34 18 24 ar 35 18 37 1 36 19 23 ar 37 19 26 1 38 20 24 ar 39 20 25 1 40 23 38 1 41 24 39 1 @MOLECULE IBUPROFEN 33 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.1848 1.5590 0.9208 O.3 1 LIG1 -0.4802 2 O -1.7899 -0.4718 1.8018 O.2 1 LIG1 -0.2503 3 C 1.2911 -6.8488 -0.5528 C.3 1 LIG1 -0.0427 4 C 0.4213 -6.2052 0.5466 C.3 1 LIG1 -0.0253 5 C 0.2379 -4.7068 0.3754 C.ar 1 LIG1 -0.0471 6 C -0.0968 -1.9107 0.0582 C.ar 1 LIG1 -0.0339 7 C -0.2583 -0.4002 -0.1122 C.3 1 LIG1 0.0784 8 C 1.5844 -8.3204 -0.2251 C.3 1 LIG1 -0.0624 9 C 0.6641 -6.7155 -1.9509 C.3 1 LIG1 -0.0624 10 C -0.9805 -4.1887 -0.1096 C.ar 1 LIG1 -0.0583 11 C 1.2867 -3.8239 0.7043 C.ar 1 LIG1 -0.0583 12 C -1.1465 -2.7996 -0.2687 C.ar 1 LIG1 -0.0575 13 C 1.1203 -2.4346 0.5459 C.ar 1 LIG1 -0.0575 14 C -0.7337 -0.0191 -1.5279 C.3 1 LIG1 -0.0482 15 C -1.1687 0.1960 0.9766 C.2 1 LIG1 0.3119 16 H 2.2500 -6.3289 -0.5700 H 1 LIG1 0.0299 17 H 0.8757 -6.3759 1.5235 H 1 LIG1 0.0316 18 H -0.5554 -6.6899 0.5816 H 1 LIG1 0.0316 19 H 0.7239 0.0529 0.0297 H 1 LIG1 0.0459 20 H 2.2386 -8.7676 -0.9741 H 1 LIG1 0.0232 21 H 2.0792 -8.4180 0.7416 H 1 LIG1 0.0232 22 H 0.6670 -8.9090 -0.1906 H 1 LIG1 0.0232 23 H 1.2937 -7.1822 -2.7090 H 1 LIG1 0.0232 24 H -0.3153 -7.1930 -1.9926 H 1 LIG1 0.0232 25 H 0.5380 -5.6708 -2.2356 H 1 LIG1 0.0232 26 H -1.7917 -4.8550 -0.3639 H 1 LIG1 0.0620 27 H 2.2234 -4.2110 1.0779 H 1 LIG1 0.0620 28 H -2.0882 -2.4203 -0.6364 H 1 LIG1 0.0621 29 H 1.9345 -1.7728 0.8023 H 1 LIG1 0.0621 30 H -0.0610 -0.4254 -2.2837 H 1 LIG1 0.0241 31 H -1.7349 -0.3955 -1.7385 H 1 LIG1 0.0241 32 H -0.7555 1.0625 -1.6656 H 1 LIG1 0.0241 33 H -1.7357 1.9355 1.5895 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 1 33 1 3 2 15 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 16 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 10 ar 12 5 11 ar 13 6 7 1 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 15 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 12 ar 26 10 26 1 27 11 13 ar 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE IBUPROFEN 33 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1208 1.5509 0.0753 O.3 1 LIG1 -0.4802 2 O 0.6701 -0.2744 -1.0691 O.2 1 LIG1 -0.2503 3 C 1.4237 -6.7315 -0.2965 C.3 1 LIG1 -0.0427 4 C -0.0125 -6.3818 0.1447 C.3 1 LIG1 -0.0253 5 C -0.2526 -4.8898 0.3005 C.ar 1 LIG1 -0.0471 6 C -0.6911 -2.1056 0.5943 C.ar 1 LIG1 -0.0339 7 C -0.9194 -0.6043 0.7691 C.3 1 LIG1 0.0784 8 C 1.6494 -8.2505 -0.2663 C.3 1 LIG1 -0.0624 9 C 1.7699 -6.1558 -1.6802 C.3 1 LIG1 -0.0624 10 C -0.9776 -4.1788 -0.6778 C.ar 1 LIG1 -0.0583 11 C 0.2498 -4.2065 1.4266 C.ar 1 LIG1 -0.0583 12 C -1.1953 -2.7953 -0.5321 C.ar 1 LIG1 -0.0575 13 C 0.0322 -2.8229 1.5720 C.ar 1 LIG1 -0.0575 14 C -2.4070 -0.2204 0.6454 C.3 1 LIG1 -0.0482 15 C -0.0356 0.2152 -0.1885 C.2 1 LIG1 0.3119 16 H 2.1134 -6.2923 0.4256 H 1 LIG1 0.0299 17 H -0.2300 -6.8565 1.1024 H 1 LIG1 0.0316 18 H -0.7317 -6.7941 -0.5644 H 1 LIG1 0.0316 19 H -0.6022 -0.3396 1.7788 H 1 LIG1 0.0459 20 H 2.6772 -8.5010 -0.5305 H 1 LIG1 0.0232 21 H 1.4586 -8.6577 0.7270 H 1 LIG1 0.0232 22 H 0.9910 -8.7629 -0.9685 H 1 LIG1 0.0232 23 H 2.7863 -6.4212 -1.9721 H 1 LIG1 0.0232 24 H 1.0941 -6.5353 -2.4472 H 1 LIG1 0.0232 25 H 1.7063 -5.0675 -1.6887 H 1 LIG1 0.0232 26 H -1.3644 -4.6906 -1.5468 H 1 LIG1 0.0620 27 H 0.8065 -4.7424 2.1814 H 1 LIG1 0.0620 28 H -1.7445 -2.2653 -1.2959 H 1 LIG1 0.0621 29 H 0.4264 -2.3148 2.4399 H 1 LIG1 0.0621 30 H -3.0129 -0.7900 1.3505 H 1 LIG1 0.0241 31 H -2.5676 0.8358 0.8640 H 1 LIG1 0.0241 32 H -2.7966 -0.4098 -0.3551 H 1 LIG1 0.0241 33 H 0.4233 2.0627 -0.5030 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 1 33 1 3 2 15 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 16 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 10 ar 12 5 11 ar 13 6 7 1 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 15 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 12 ar 26 10 26 1 27 11 13 ar 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE OXYBUTYNIN 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.4074 0.3103 -0.1539 O.3 1 LIG1 -0.3730 2 O 3.1691 -0.1269 -2.6080 O.3 1 LIG1 -0.4495 3 O 2.8468 -2.3883 -2.4196 O.2 1 LIG1 -0.2471 4 N 0.3987 1.8285 -6.7250 N.3 1 LIG1 -0.2921 5 C 0.4403 -0.8099 -0.8860 C.3 1 LIG1 0.0026 6 C -0.3655 -0.6375 0.4297 C.3 1 LIG1 -0.0467 7 C 0.0349 0.3047 -1.8912 C.3 1 LIG1 -0.0467 8 C 1.9861 -0.9568 -0.6441 C.3 1 LIG1 0.1902 9 C -1.8815 -0.5984 0.1806 C.3 1 LIG1 -0.0527 10 C -1.4837 0.3381 -2.1306 C.3 1 LIG1 -0.0527 11 C -2.2543 0.5073 -0.8151 C.3 1 LIG1 -0.0530 12 C 2.3150 -2.0781 0.3664 C.ar 1 LIG1 -0.0051 13 C 2.7284 -1.2441 -1.9765 C.2 1 LIG1 0.3449 14 C 1.7165 -3.3581 0.2524 C.ar 1 LIG1 -0.0553 15 C 3.2341 -1.8609 1.4234 C.ar 1 LIG1 -0.0553 16 C 2.0154 -4.3820 1.1715 C.ar 1 LIG1 -0.0614 17 C 3.5331 -2.8848 2.3430 C.ar 1 LIG1 -0.0614 18 C 2.9226 -4.1456 2.2196 C.ar 1 LIG1 -0.0617 19 C 3.8172 -0.2084 -3.8712 C.3 1 LIG1 0.1529 20 C 2.8395 0.0090 -4.9505 C.1 1 LIG1 -0.0601 21 C 0.9743 0.4859 -6.8359 C.3 1 LIG1 0.0610 22 C -0.3553 2.1305 -7.9421 C.3 1 LIG1 -0.0031 23 C -0.4475 1.9606 -5.5319 C.3 1 LIG1 -0.0031 24 C 2.0039 0.2109 -5.8173 C.1 1 LIG1 -0.0833 25 C -0.6518 3.6337 -8.0653 C.3 1 LIG1 -0.0523 26 C 0.1870 2.9589 -4.5551 C.3 1 LIG1 -0.0523 27 H 0.0960 -1.7411 -1.3369 H 1 LIG1 0.0337 28 H -0.1552 -1.4468 1.1280 H 1 LIG1 0.0269 29 H -0.0618 0.2814 0.9325 H 1 LIG1 0.0269 30 H 0.3580 1.2805 -1.5272 H 1 LIG1 0.0269 31 H 0.5223 0.1592 -2.8542 H 1 LIG1 0.0269 32 H -2.2144 -1.5642 -0.2019 H 1 LIG1 0.0265 33 H -2.4080 -0.4416 1.1225 H 1 LIG1 0.0265 34 H -1.7369 1.1509 -2.8111 H 1 LIG1 0.0265 35 H -1.7965 -0.5835 -2.6231 H 1 LIG1 0.0265 36 H -3.3276 0.4903 -1.0067 H 1 LIG1 0.0265 37 H -2.0315 1.4831 -0.3816 H 1 LIG1 0.0265 38 H 2.1970 0.9615 -0.8055 H 1 LIG1 0.2113 39 H 1.0255 -3.5720 -0.5485 H 1 LIG1 0.0621 40 H 3.7259 -0.9074 1.5447 H 1 LIG1 0.0621 41 H 1.5495 -5.3511 1.0695 H 1 LIG1 0.0618 42 H 4.2342 -2.7015 3.1439 H 1 LIG1 0.0618 43 H 3.1530 -4.9308 2.9246 H 1 LIG1 0.0618 44 H 4.5716 0.5756 -3.9365 H 1 LIG1 0.0838 45 H 4.3218 -1.1635 -4.0224 H 1 LIG1 0.0838 46 H 1.4719 0.3713 -7.7996 H 1 LIG1 0.0563 47 H 0.1985 -0.2791 -6.7793 H 1 LIG1 0.0563 48 H 0.2332 1.8403 -8.8135 H 1 LIG1 0.0424 49 H -1.2753 1.5450 -7.9775 H 1 LIG1 0.0424 50 H -1.4503 2.3031 -5.7892 H 1 LIG1 0.0424 51 H -0.5899 0.9982 -5.0387 H 1 LIG1 0.0424 52 H -1.1472 3.8486 -9.0121 H 1 LIG1 0.0242 53 H -1.3029 3.9948 -7.2696 H 1 LIG1 0.0242 54 H 0.2684 4.2180 -8.0355 H 1 LIG1 0.0242 55 H -0.4406 3.0903 -3.6738 H 1 LIG1 0.0242 56 H 1.1652 2.6192 -4.2147 H 1 LIG1 0.0242 57 H 0.3141 3.9374 -5.0189 H 1 LIG1 0.0242 @BOND 1 1 38 1 2 1 8 1 3 2 13 1 4 2 19 1 5 3 13 2 6 4 21 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 27 1 12 5 8 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 13 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 14 ar 30 12 15 ar 31 14 16 ar 32 14 39 1 33 15 17 ar 34 15 40 1 35 16 18 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 43 1 40 19 20 1 41 19 44 1 42 19 45 1 43 20 24 3 44 21 24 1 45 21 46 1 46 21 47 1 47 22 25 1 48 22 48 1 49 22 49 1 50 23 26 1 51 23 50 1 52 23 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE OXYBUTYNIN 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.9852 -2.3391 -2.3575 O.3 1 LIG1 -0.3730 2 O 2.7405 0.1637 -2.6279 O.3 1 LIG1 -0.4495 3 O 3.1051 0.3597 -0.3823 O.2 1 LIG1 -0.2471 4 N 0.8495 2.4009 -6.9634 N.3 1 LIG1 -0.2921 5 C 0.2765 -1.2612 -1.1020 C.3 1 LIG1 0.0026 6 C -0.3119 -0.5057 -2.3274 C.3 1 LIG1 -0.0467 7 C -0.5696 -2.5337 -0.8243 C.3 1 LIG1 -0.0467 8 C 1.8195 -1.5588 -1.1797 C.3 1 LIG1 0.1902 9 C -1.8102 -0.2038 -2.1630 C.3 1 LIG1 -0.0527 10 C -2.0650 -2.2176 -0.6643 C.3 1 LIG1 -0.0527 11 C -2.6131 -1.4823 -1.8937 C.3 1 LIG1 -0.0530 12 C 2.3206 -2.3211 0.0676 C.ar 1 LIG1 -0.0051 13 C 2.6339 -0.2466 -1.3466 C.2 1 LIG1 0.3449 14 C 3.1166 -3.4878 -0.0554 C.ar 1 LIG1 -0.0553 15 C 1.9998 -1.8643 1.3706 C.ar 1 LIG1 -0.0553 16 C 3.5674 -4.1781 1.0865 C.ar 1 LIG1 -0.0614 17 C 2.4508 -2.5539 2.5121 C.ar 1 LIG1 -0.0614 18 C 3.2341 -3.7131 2.3712 C.ar 1 LIG1 -0.0617 19 C 3.4103 1.3733 -2.9367 C.3 1 LIG1 0.1529 20 C 3.0691 1.7630 -4.3119 C.1 1 LIG1 -0.0601 21 C 2.3068 2.3843 -6.8211 C.3 1 LIG1 0.0610 22 C 0.4991 3.0572 -8.2242 C.3 1 LIG1 -0.0031 23 C 0.2813 1.0484 -6.8881 C.3 1 LIG1 -0.0031 24 C 2.7446 2.0592 -5.4510 C.1 1 LIG1 -0.0833 25 C -0.9982 3.3926 -8.3070 C.3 1 LIG1 -0.0523 26 C -0.7786 0.9968 -5.7809 C.3 1 LIG1 -0.0523 27 H 0.1192 -0.5970 -0.2518 H 1 LIG1 0.0337 28 H 0.1988 0.4434 -2.4828 H 1 LIG1 0.0269 29 H -0.1633 -1.0884 -3.2372 H 1 LIG1 0.0269 30 H -0.4415 -3.2477 -1.6388 H 1 LIG1 0.0269 31 H -0.2306 -3.0413 0.0780 H 1 LIG1 0.0269 32 H -1.9533 0.4981 -1.3404 H 1 LIG1 0.0265 33 H -2.1894 0.2898 -3.0582 H 1 LIG1 0.0265 34 H -2.6237 -3.1404 -0.5054 H 1 LIG1 0.0265 35 H -2.2170 -1.6073 0.2268 H 1 LIG1 0.0265 36 H -3.6651 -1.2377 -1.7442 H 1 LIG1 0.0265 37 H -2.5665 -2.1364 -2.7654 H 1 LIG1 0.0265 38 H 2.9079 -2.5026 -2.4766 H 1 LIG1 0.2113 39 H 3.3955 -3.8751 -1.0235 H 1 LIG1 0.0621 40 H 1.4088 -0.9715 1.5081 H 1 LIG1 0.0621 41 H 4.1714 -5.0666 0.9754 H 1 LIG1 0.0618 42 H 2.1968 -2.1907 3.4971 H 1 LIG1 0.0618 43 H 3.5809 -4.2427 3.2463 H 1 LIG1 0.0618 44 H 3.1026 2.1782 -2.2677 H 1 LIG1 0.0838 45 H 4.4902 1.2459 -2.8558 H 1 LIG1 0.0838 46 H 2.7164 3.3712 -7.0394 H 1 LIG1 0.0563 47 H 2.7605 1.6817 -7.5216 H 1 LIG1 0.0563 48 H 1.0513 3.9946 -8.3036 H 1 LIG1 0.0424 49 H 0.8055 2.4421 -9.0717 H 1 LIG1 0.0424 50 H -0.1548 0.7440 -7.8405 H 1 LIG1 0.0424 51 H 1.0499 0.3054 -6.6712 H 1 LIG1 0.0424 52 H -1.2112 3.9658 -9.2093 H 1 LIG1 0.0242 53 H -1.6189 2.4974 -8.3394 H 1 LIG1 0.0242 54 H -1.3148 3.9925 -7.4532 H 1 LIG1 0.0242 55 H -1.1944 -0.0067 -5.6896 H 1 LIG1 0.0242 56 H -0.3497 1.2660 -4.8155 H 1 LIG1 0.0242 57 H -1.6034 1.6806 -5.9813 H 1 LIG1 0.0242 @BOND 1 1 38 1 2 1 8 1 3 2 13 1 4 2 19 1 5 3 13 2 6 4 21 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 27 1 12 5 8 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 13 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 14 ar 30 12 15 ar 31 14 16 ar 32 14 39 1 33 15 17 ar 34 15 40 1 35 16 18 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 43 1 40 19 20 1 41 19 44 1 42 19 45 1 43 20 24 3 44 21 24 1 45 21 46 1 46 21 47 1 47 22 25 1 48 22 48 1 49 22 49 1 50 23 26 1 51 23 50 1 52 23 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE CARBIDOPA 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1466 1.6589 0.6120 O.3 1 LIG1 -0.4793 2 O 1.3070 0.2409 -0.7628 O.2 1 LIG1 -0.2489 3 O -4.7077 -3.5087 -3.2238 O.3 1 LIG1 -0.5033 4 O -4.9579 -5.4691 -1.2682 O.3 1 LIG1 -0.5033 5 N -2.0167 0.5139 -0.7358 N.3 1 LIG1 -0.2426 6 N -3.3689 0.1243 -0.5493 N.3 1 LIG1 -0.2695 7 C -0.9877 -0.3562 -0.1258 C.3 1 LIG1 0.1305 8 C -0.7218 -1.6427 -0.9699 C.3 1 LIG1 0.0021 9 C -1.8583 -2.6545 -1.0417 C.ar 1 LIG1 -0.0414 10 C -1.3113 -0.7158 1.3475 C.3 1 LIG1 -0.0348 11 C 0.2850 0.5262 -0.1402 C.2 1 LIG1 0.3264 12 C -2.7755 -2.6165 -2.1137 C.ar 1 LIG1 -0.0133 13 C -1.9814 -3.6601 -0.0590 C.ar 1 LIG1 -0.0548 14 C -3.8194 -3.5590 -2.1895 C.ar 1 LIG1 0.1585 15 C -3.0242 -4.6037 -0.1339 C.ar 1 LIG1 -0.0163 16 C -3.9462 -4.5537 -1.1979 C.ar 1 LIG1 0.1582 17 H -0.4569 -1.3675 -1.9925 H 1 LIG1 0.0337 18 H 0.1507 -2.1672 -0.5761 H 1 LIG1 0.0337 19 H -1.4836 0.1714 1.9582 H 1 LIG1 0.0253 20 H -2.2088 -1.3276 1.4334 H 1 LIG1 0.0253 21 H -0.4957 -1.2765 1.8059 H 1 LIG1 0.0253 22 H -1.8398 0.6296 -1.7319 H 1 LIG1 0.1415 23 H -2.6837 -1.8578 -2.8775 H 1 LIG1 0.0658 24 H -1.2772 -3.7082 0.7587 H 1 LIG1 0.0621 25 H -3.1112 -5.3651 0.6273 H 1 LIG1 0.0655 26 H -3.4345 -0.8884 -0.6365 H 1 LIG1 0.1368 27 H -3.6607 0.3878 0.3899 H 1 LIG1 0.1368 28 H 0.9241 2.1947 0.5958 H 1 LIG1 0.2951 29 H -5.3545 -4.1953 -3.1555 H 1 LIG1 0.2923 30 H -4.9472 -6.0894 -0.5554 H 1 LIG1 0.2923 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 14 1 5 3 29 1 6 4 16 1 7 4 30 1 8 5 6 1 9 5 22 1 10 5 7 1 11 6 26 1 12 6 27 1 13 7 8 1 14 7 10 1 15 7 11 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 12 ar 20 9 13 ar 21 10 19 1 22 10 20 1 23 10 21 1 24 12 14 ar 25 12 23 1 26 13 15 ar 27 13 24 1 28 14 16 ar 29 15 16 ar 30 15 25 1 @MOLECULE CARBIDOPA 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0533 -0.4350 1.5119 O.3 1 LIG1 -0.4793 2 O 0.9234 1.0672 -0.2133 O.2 1 LIG1 -0.2489 3 O -3.6197 -3.6004 -3.8055 O.3 1 LIG1 -0.5033 4 O -5.2394 -4.9792 -2.0152 O.3 1 LIG1 -0.5033 5 N -1.7266 -0.1872 1.3751 N.3 1 LIG1 -0.2426 6 N -3.1056 -0.5181 1.3382 N.3 1 LIG1 -0.2695 7 C -0.9526 -0.4735 0.1481 C.3 1 LIG1 0.1305 8 C -0.7473 -2.0007 -0.1080 C.3 1 LIG1 0.0021 9 C -1.9533 -2.7810 -0.6173 C.ar 1 LIG1 -0.0414 10 C -1.5758 0.2319 -1.0846 C.3 1 LIG1 -0.0348 11 C 0.4339 0.1490 0.4429 C.2 1 LIG1 0.3264 12 C -2.2394 -2.8310 -1.9986 C.ar 1 LIG1 -0.0133 13 C -2.7689 -3.4968 0.2852 C.ar 1 LIG1 -0.0548 14 C -3.3449 -3.5659 -2.4696 C.ar 1 LIG1 0.1585 15 C -3.8746 -4.2322 -0.1840 C.ar 1 LIG1 -0.0163 16 C -4.1660 -4.2661 -1.5618 C.ar 1 LIG1 0.1582 17 H 0.0540 -2.1438 -0.8354 H 1 LIG1 0.0337 18 H -0.3970 -2.4887 0.8032 H 1 LIG1 0.0337 19 H -2.5821 -0.1268 -1.2998 H 1 LIG1 0.0253 20 H -1.6543 1.3097 -0.9343 H 1 LIG1 0.0253 21 H -0.9772 0.0681 -1.9816 H 1 LIG1 0.0253 22 H -1.6438 0.7995 1.6124 H 1 LIG1 0.1415 23 H -1.6123 -2.3013 -2.7008 H 1 LIG1 0.0658 24 H -2.5514 -3.4792 1.3434 H 1 LIG1 0.0621 25 H -4.4950 -4.7700 0.5179 H 1 LIG1 0.0655 26 H -3.2231 -1.3737 0.7982 H 1 LIG1 0.1368 27 H -3.6129 0.2304 0.8701 H 1 LIG1 0.1368 28 H 1.8975 -0.0499 1.6886 H 1 LIG1 0.2951 29 H -4.3838 -4.1278 -3.9859 H 1 LIG1 0.2923 30 H -5.7175 -5.4101 -1.3233 H 1 LIG1 0.2923 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 14 1 5 3 29 1 6 4 16 1 7 4 30 1 8 5 6 1 9 5 22 1 10 5 7 1 11 6 26 1 12 6 27 1 13 7 8 1 14 7 10 1 15 7 11 1 16 8 9 1 17 8 17 1 18 8 18 1 19 9 12 ar 20 9 13 ar 21 10 19 1 22 10 20 1 23 10 21 1 24 12 14 ar 25 12 23 1 26 13 15 ar 27 13 24 1 28 14 16 ar 29 15 16 ar 30 15 25 1 @MOLECULE FENOPROFEN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3628 0.6603 -1.4098 O.3 1 LIG1 -0.4560 2 O -0.8609 -4.4055 -2.0562 O.3 1 LIG1 -0.4802 3 O -2.6089 -5.0574 -0.7149 O.2 1 LIG1 -0.2503 4 C -2.3019 -2.6818 -1.2070 C.3 1 LIG1 0.0785 5 C -1.1638 -1.9109 -0.5433 C.ar 1 LIG1 -0.0305 6 C -0.4192 -0.9731 -1.2914 C.ar 1 LIG1 -0.0154 7 C -3.6553 -2.4155 -0.5210 C.3 1 LIG1 -0.0482 8 C -0.8439 -2.1192 0.8176 C.ar 1 LIG1 -0.0576 9 C 0.6311 -0.2476 -0.6888 C.ar 1 LIG1 0.1287 10 C -1.9611 -4.1790 -1.2815 C.2 1 LIG1 0.3119 11 C 0.2082 -1.4023 1.4188 C.ar 1 LIG1 -0.0580 12 C 0.9460 -0.4694 0.6661 C.ar 1 LIG1 -0.0193 13 C 0.6898 1.7340 -1.9333 C.ar 1 LIG1 0.1284 14 C 0.6529 1.9140 -3.3308 C.ar 1 LIG1 -0.0193 15 C 0.0499 2.6689 -1.0906 C.ar 1 LIG1 -0.0193 16 C -0.0289 3.0150 -3.8851 C.ar 1 LIG1 -0.0583 17 C -0.6318 3.7697 -1.6452 C.ar 1 LIG1 -0.0583 18 C -0.6722 3.9423 -3.0424 C.ar 1 LIG1 -0.0615 19 H -2.3911 -2.3363 -2.2380 H 1 LIG1 0.0459 20 H -0.6510 -0.8055 -2.3331 H 1 LIG1 0.0657 21 H -4.4654 -2.9409 -1.0281 H 1 LIG1 0.0241 22 H -3.6556 -2.7361 0.5214 H 1 LIG1 0.0241 23 H -3.8958 -1.3522 -0.5393 H 1 LIG1 0.0241 24 H -1.4018 -2.8338 1.4051 H 1 LIG1 0.0621 25 H 0.4497 -1.5687 2.4583 H 1 LIG1 0.0619 26 H 1.7529 0.0793 1.1290 H 1 LIG1 0.0654 27 H 1.1461 1.2042 -3.9785 H 1 LIG1 0.0654 28 H 0.0804 2.5413 -0.0185 H 1 LIG1 0.0654 29 H -0.0577 3.1483 -4.9565 H 1 LIG1 0.0619 30 H -1.1228 4.4820 -0.9985 H 1 LIG1 0.0619 31 H -0.6436 -5.3233 -2.1069 H 1 LIG1 0.2951 32 H -1.1947 4.7867 -3.4676 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 10 1 4 2 31 1 5 3 10 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 19 1 10 5 6 ar 11 5 8 ar 12 6 9 ar 13 6 20 1 14 7 21 1 15 7 22 1 16 7 23 1 17 8 11 ar 18 8 24 1 19 9 12 ar 20 11 12 ar 21 11 25 1 22 12 26 1 23 13 14 ar 24 13 15 ar 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 18 ar 30 16 29 1 31 17 18 ar 32 17 30 1 33 18 32 1 @MOLECULE FENOPROFEN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1407 0.4401 -1.6811 O.3 1 LIG1 -0.4560 2 O -1.3180 -4.7050 -1.0971 O.3 1 LIG1 -0.4802 3 O -2.9550 -3.6260 -2.2952 O.2 1 LIG1 -0.2503 4 C -2.3205 -2.7655 -0.0959 C.3 1 LIG1 0.0785 5 C -0.9912 -2.0353 0.0756 C.ar 1 LIG1 -0.0305 6 C -0.5357 -1.1234 -0.9033 C.ar 1 LIG1 -0.0154 7 C -3.5060 -1.7862 -0.1925 C.3 1 LIG1 -0.0482 8 C -0.2040 -2.2638 1.2252 C.ar 1 LIG1 -0.0576 9 C 0.6893 -0.4430 -0.7344 C.ar 1 LIG1 0.1287 10 C -2.2504 -3.7282 -1.2926 C.2 1 LIG1 0.3119 11 C 1.0226 -1.5926 1.3921 C.ar 1 LIG1 -0.0580 12 C 1.4694 -0.6852 0.4131 C.ar 1 LIG1 -0.0193 13 C 0.3466 1.5229 -1.9576 C.ar 1 LIG1 0.1284 14 C -0.1844 1.6802 -3.2538 C.ar 1 LIG1 -0.0193 15 C 0.0677 2.4881 -0.9656 C.ar 1 LIG1 -0.0193 16 C -0.9988 2.7893 -3.5554 C.ar 1 LIG1 -0.0583 17 C -0.7466 3.5970 -1.2675 C.ar 1 LIG1 -0.0583 18 C -1.2808 3.7472 -2.5621 C.ar 1 LIG1 -0.0615 19 H -2.4854 -3.3847 0.7870 H 1 LIG1 0.0459 20 H -1.1265 -0.9427 -1.7895 H 1 LIG1 0.0657 21 H -3.4217 -1.1256 -1.0561 H 1 LIG1 0.0241 22 H -4.4534 -2.3199 -0.2764 H 1 LIG1 0.0241 23 H -3.5636 -1.1594 0.6977 H 1 LIG1 0.0241 24 H -0.5358 -2.9573 1.9840 H 1 LIG1 0.0621 25 H 1.6214 -1.7742 2.2724 H 1 LIG1 0.0619 26 H 2.4105 -0.1716 0.5436 H 1 LIG1 0.0654 27 H 0.0308 0.9467 -4.0168 H 1 LIG1 0.0654 28 H 0.4769 2.3772 0.0278 H 1 LIG1 0.0654 29 H -1.4067 2.9052 -4.5488 H 1 LIG1 0.0619 30 H -0.9608 4.3326 -0.5061 H 1 LIG1 0.0619 31 H -1.2673 -5.3007 -1.8284 H 1 LIG1 0.2951 32 H -1.9052 4.5977 -2.7935 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 10 1 4 2 31 1 5 3 10 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 19 1 10 5 6 ar 11 5 8 ar 12 6 9 ar 13 6 20 1 14 7 21 1 15 7 22 1 16 7 23 1 17 8 11 ar 18 8 24 1 19 9 12 ar 20 11 12 ar 21 11 25 1 22 12 26 1 23 13 14 ar 24 13 15 ar 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 18 ar 30 16 29 1 31 17 18 ar 32 17 30 1 33 18 32 1 @MOLECULE ISOFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5750 -0.6075 2.0841 Cl 1 LIG1 -0.0813 2 F -1.7257 0.0865 -1.0546 F 1 LIG1 -0.1667 3 F -1.4816 -1.6802 0.1660 F 1 LIG1 -0.1667 4 F -2.2032 0.1569 1.0659 F 1 LIG1 -0.1667 5 F 2.3649 1.5256 0.9063 F 1 LIG1 -0.1783 6 F 1.7077 1.6162 -1.1984 F 1 LIG1 -0.1783 7 O 0.1681 1.4136 0.4233 O.3 1 LIG1 -0.2938 8 C 0.0788 0.0543 0.4541 C.3 1 LIG1 0.2315 9 C -1.3736 -0.3516 0.1543 C.3 1 LIG1 0.4297 10 C 1.3746 1.9383 0.0766 C.3 1 LIG1 0.3482 11 H 0.7354 -0.4180 -0.2775 H 1 LIG1 0.0861 12 H 1.3159 3.0238 0.1408 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE ISOFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.7068 -1.2147 1.6758 Cl 1 LIG1 -0.0813 2 F -2.2193 -0.7195 1.1535 F 1 LIG1 -0.1667 3 F -2.0130 0.7147 -0.4499 F 1 LIG1 -0.1667 4 F -1.2298 -1.3004 -0.6873 F 1 LIG1 -0.1667 5 F 2.7198 1.3867 -0.8048 F 1 LIG1 -0.1783 6 F 1.3027 2.7094 0.1959 F 1 LIG1 -0.1783 7 O 0.7221 0.6052 -0.2422 O.3 1 LIG1 -0.2938 8 C -0.0762 0.1645 0.7671 C.3 1 LIG1 0.2315 9 C -1.4169 -0.3008 0.1749 C.3 1 LIG1 0.4297 10 C 1.7382 1.4275 0.1280 C.3 1 LIG1 0.3482 11 H -0.2636 0.9503 1.5003 H 1 LIG1 0.0861 12 H 2.1692 1.1375 1.0866 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE OXYBUTYNIN 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2157 0.3552 0.0829 O.3 1 LIG1 -0.3730 2 O 2.3787 -0.2555 2.4050 O.3 1 LIG1 -0.4495 3 O 2.5908 -2.4256 1.7152 O.2 1 LIG1 -0.2471 4 N 1.0001 1.9228 7.1289 N.3 1 LIG1 -0.2921 5 C -0.4125 -1.0319 1.1600 C.3 1 LIG1 0.0026 6 C -0.7532 -2.3790 1.8602 C.3 1 LIG1 -0.0467 7 C -0.7346 0.1136 2.1632 C.3 1 LIG1 -0.0467 8 C 1.0290 -0.9821 0.5195 C.3 1 LIG1 0.1902 9 C -2.2257 -2.4352 2.2962 C.3 1 LIG1 -0.0527 10 C -2.2051 0.0758 2.6125 C.3 1 LIG1 -0.0527 11 C -2.5625 -1.2766 3.2454 C.3 1 LIG1 -0.0530 12 C 1.2174 -1.8924 -0.7184 C.ar 1 LIG1 -0.0051 13 C 2.0977 -1.3010 1.6011 C.2 1 LIG1 0.3449 14 C 2.4856 -1.9364 -1.3517 C.ar 1 LIG1 -0.0553 15 C 0.1624 -2.6418 -1.3001 C.ar 1 LIG1 -0.0553 16 C 2.7054 -2.7272 -2.4954 C.ar 1 LIG1 -0.0614 17 C 0.3805 -3.4337 -2.4443 C.ar 1 LIG1 -0.0614 18 C 1.6526 -3.4817 -3.0409 C.ar 1 LIG1 -0.0617 19 C 3.2818 -0.4036 3.4869 C.3 1 LIG1 0.1529 20 C 2.9438 0.5847 4.5204 C.1 1 LIG1 -0.0601 21 C 2.1842 2.3684 6.3921 C.3 1 LIG1 0.0610 22 C 0.8599 2.7352 8.3391 C.3 1 LIG1 -0.0031 23 C -0.2096 1.9871 6.2983 C.3 1 LIG1 -0.0031 24 C 2.6196 1.3985 5.3706 C.1 1 LIG1 -0.0833 25 C -0.1742 2.1548 9.3163 C.3 1 LIG1 -0.0523 26 C -0.9133 0.6244 6.3019 C.3 1 LIG1 -0.0523 27 H -1.1223 -0.8864 0.3451 H 1 LIG1 0.0337 28 H -0.5378 -3.2332 1.2210 H 1 LIG1 0.0269 29 H -0.1279 -2.5122 2.7438 H 1 LIG1 0.0269 30 H -0.0986 0.0423 3.0456 H 1 LIG1 0.0269 31 H -0.5400 1.0916 1.7236 H 1 LIG1 0.0269 32 H -2.8713 -2.3940 1.4180 H 1 LIG1 0.0265 33 H -2.4317 -3.3868 2.7872 H 1 LIG1 0.0265 34 H -2.3970 0.8807 3.3223 H 1 LIG1 0.0265 35 H -2.8542 0.2617 1.7558 H 1 LIG1 0.0265 36 H -3.6214 -1.3003 3.5042 H 1 LIG1 0.0265 37 H -2.0126 -1.4004 4.1791 H 1 LIG1 0.0265 38 H 0.5574 0.5503 -0.5659 H 1 LIG1 0.2113 39 H 3.3072 -1.3562 -0.9575 H 1 LIG1 0.0621 40 H -0.8368 -2.6287 -0.8965 H 1 LIG1 0.0621 41 H 3.6822 -2.7511 -2.9556 H 1 LIG1 0.0618 42 H -0.4340 -4.0022 -2.8684 H 1 LIG1 0.0618 43 H 1.8178 -4.0883 -3.9192 H 1 LIG1 0.0618 44 H 3.2162 -1.3946 3.9384 H 1 LIG1 0.0838 45 H 4.3068 -0.2414 3.1527 H 1 LIG1 0.0838 46 H 3.0293 2.4828 7.0719 H 1 LIG1 0.0563 47 H 2.0120 3.3377 5.9219 H 1 LIG1 0.0563 48 H 1.8189 2.7693 8.8578 H 1 LIG1 0.0424 49 H 0.6097 3.7650 8.0792 H 1 LIG1 0.0424 50 H -0.8906 2.7643 6.6479 H 1 LIG1 0.0424 51 H 0.0276 2.2519 5.2669 H 1 LIG1 0.0424 52 H -0.1804 2.7230 10.2465 H 1 LIG1 0.0242 53 H -1.1855 2.1882 8.9115 H 1 LIG1 0.0242 54 H 0.0571 1.1186 9.5648 H 1 LIG1 0.0242 55 H -1.8312 0.6646 5.7164 H 1 LIG1 0.0242 56 H -0.2766 -0.1472 5.8678 H 1 LIG1 0.0242 57 H -1.1805 0.3096 7.3104 H 1 LIG1 0.0242 @BOND 1 1 38 1 2 1 8 1 3 2 13 1 4 2 19 1 5 3 13 2 6 4 21 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 27 1 12 5 8 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 13 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 14 ar 30 12 15 ar 31 14 16 ar 32 14 39 1 33 15 17 ar 34 15 40 1 35 16 18 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 43 1 40 19 20 1 41 19 44 1 42 19 45 1 43 20 24 3 44 21 24 1 45 21 46 1 46 21 47 1 47 22 25 1 48 22 48 1 49 22 49 1 50 23 26 1 51 23 50 1 52 23 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE OXYBUTYNIN 57 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1309 -3.2171 1.8455 O.3 1 LIG1 -0.3730 2 O 2.5702 -1.3171 2.9189 O.3 1 LIG1 -0.4495 3 O 2.5093 -0.0418 1.0161 O.2 1 LIG1 -0.2471 4 N 0.6438 1.4425 7.0500 N.3 1 LIG1 -0.2921 5 C -0.3876 -1.4375 1.4245 C.3 1 LIG1 0.0026 6 C -1.5139 -2.3038 0.7987 C.3 1 LIG1 -0.0467 7 C -0.6977 -1.1931 2.9280 C.3 1 LIG1 -0.0467 8 C 1.0531 -1.9910 1.1284 C.3 1 LIG1 0.1902 9 C -2.9051 -1.6872 1.0143 C.3 1 LIG1 -0.0527 10 C -2.0936 -0.5826 3.1359 C.3 1 LIG1 -0.0527 11 C -3.1862 -1.4549 2.5045 C.3 1 LIG1 -0.0530 12 C 1.2997 -2.2198 -0.3791 C.ar 1 LIG1 -0.0051 13 C 2.1355 -1.0185 1.6691 C.2 1 LIG1 0.3449 14 C 0.9287 -1.2407 -1.3348 C.ar 1 LIG1 -0.0553 15 C 1.9228 -3.4054 -0.8430 C.ar 1 LIG1 -0.0553 16 C 1.1555 -1.4475 -2.7089 C.ar 1 LIG1 -0.0614 17 C 2.1497 -3.6125 -2.2173 C.ar 1 LIG1 -0.0614 18 C 1.7637 -2.6353 -3.1521 C.ar 1 LIG1 -0.0617 19 C 3.5151 -0.4877 3.5828 C.3 1 LIG1 0.1529 20 C 2.8148 0.4777 4.4463 C.1 1 LIG1 -0.0601 21 C 1.4269 2.1534 6.0361 C.3 1 LIG1 0.0610 22 C 0.1788 2.3982 8.0556 C.3 1 LIG1 -0.0031 23 C -0.4823 0.7122 6.4536 C.3 1 LIG1 -0.0031 24 C 2.2002 1.2517 5.1631 C.1 1 LIG1 -0.0833 25 C -0.3023 1.6876 9.3309 C.3 1 LIG1 -0.0523 26 C -0.2686 -0.7975 6.6223 C.3 1 LIG1 -0.0523 27 H -0.4578 -0.4559 0.9552 H 1 LIG1 0.0337 28 H -1.3607 -2.4347 -0.2719 H 1 LIG1 0.0269 29 H -1.4982 -3.3045 1.2315 H 1 LIG1 0.0269 30 H -0.6305 -2.1281 3.4854 H 1 LIG1 0.0269 31 H 0.0333 -0.5195 3.3732 H 1 LIG1 0.0269 32 H -2.9736 -0.7410 0.4760 H 1 LIG1 0.0265 33 H -3.6694 -2.3392 0.5906 H 1 LIG1 0.0265 34 H -2.2923 -0.4587 4.2003 H 1 LIG1 0.0265 35 H -2.1241 0.4165 2.6993 H 1 LIG1 0.0265 36 H -4.1604 -0.9818 2.6309 H 1 LIG1 0.0265 37 H -3.2366 -2.4132 3.0231 H 1 LIG1 0.0265 38 H 0.4451 -3.7864 1.5326 H 1 LIG1 0.2113 39 H 0.4717 -0.3139 -1.0239 H 1 LIG1 0.0621 40 H 2.2417 -4.1725 -0.1532 H 1 LIG1 0.0621 41 H 0.8650 -0.6912 -3.4232 H 1 LIG1 0.0618 42 H 2.6240 -4.5226 -2.5540 H 1 LIG1 0.0618 43 H 1.9391 -2.7940 -4.2060 H 1 LIG1 0.0618 44 H 4.1508 -1.1070 4.2156 H 1 LIG1 0.0838 45 H 4.1641 0.0471 2.8881 H 1 LIG1 0.0838 46 H 2.1601 2.8015 6.5174 H 1 LIG1 0.0563 47 H 0.7876 2.7887 5.4214 H 1 LIG1 0.0563 48 H 1.0022 3.0556 8.3379 H 1 LIG1 0.0424 49 H -0.6038 3.0371 7.6434 H 1 LIG1 0.0424 50 H -1.4293 0.9908 6.9168 H 1 LIG1 0.0424 51 H -0.5967 0.9552 5.3964 H 1 LIG1 0.0424 52 H -0.5743 2.4165 10.0943 H 1 LIG1 0.0242 53 H -1.1774 1.0630 9.1529 H 1 LIG1 0.0242 54 H 0.4821 1.0539 9.7456 H 1 LIG1 0.0242 55 H -1.1084 -1.3557 6.2091 H 1 LIG1 0.0242 56 H 0.6332 -1.1341 6.1106 H 1 LIG1 0.0242 57 H -0.1781 -1.0676 7.6747 H 1 LIG1 0.0242 @BOND 1 1 38 1 2 1 8 1 3 2 13 1 4 2 19 1 5 3 13 2 6 4 21 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 27 1 12 5 8 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 13 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 14 ar 30 12 15 ar 31 14 16 ar 32 14 39 1 33 15 17 ar 34 15 40 1 35 16 18 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 43 1 40 19 20 1 41 19 44 1 42 19 45 1 43 20 24 3 44 21 24 1 45 21 46 1 46 21 47 1 47 22 25 1 48 22 48 1 49 22 49 1 50 23 26 1 51 23 50 1 52 23 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE NAPROXEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1181 1.5330 -0.0910 O.3 1 LIG1 -0.4951 2 O -0.9002 -6.3447 2.7261 O.3 1 LIG1 -0.4802 3 O -2.4935 -7.5382 1.5789 O.2 1 LIG1 -0.2503 4 C -0.7618 -6.3479 0.3283 C.3 1 LIG1 0.0784 5 C -0.8167 -4.8263 0.2182 C.ar 1 LIG1 -0.0334 6 C 0.3331 -2.6639 0.2258 C.ar 1 LIG1 -0.0174 7 C -0.9001 -2.0037 0.0122 C.ar 1 LIG1 -0.0144 8 C 0.3706 -4.0698 0.3272 C.ar 1 LIG1 -0.0501 9 C -2.0446 -4.1599 0.0039 C.ar 1 LIG1 -0.0572 10 C -2.0866 -2.7562 -0.0982 C.ar 1 LIG1 -0.0536 11 C -1.2796 -7.0376 -0.9483 C.3 1 LIG1 -0.0482 12 C 1.5177 -1.9096 0.3359 C.ar 1 LIG1 -0.0506 13 C -0.9351 -0.5980 -0.0889 C.ar 1 LIG1 -0.0122 14 C 0.2458 0.1650 0.0201 C.ar 1 LIG1 0.1207 15 C -1.4964 -6.8187 1.5940 C.2 1 LIG1 0.3119 16 C 1.4767 -0.5054 0.2342 C.ar 1 LIG1 -0.0194 17 C 1.2921 2.3251 0.0150 C.3 1 LIG1 0.0788 18 H 0.2812 -6.6430 0.4520 H 1 LIG1 0.0459 19 H 1.3143 -4.5697 0.4911 H 1 LIG1 0.0627 20 H -2.9622 -4.7237 -0.0801 H 1 LIG1 0.0621 21 H -3.0333 -2.2617 -0.2609 H 1 LIG1 0.0624 22 H -2.3247 -6.7983 -1.1475 H 1 LIG1 0.0241 23 H -0.6988 -6.7287 -1.8178 H 1 LIG1 0.0241 24 H -1.1983 -8.1225 -0.8718 H 1 LIG1 0.0241 25 H 2.4645 -2.4036 0.4992 H 1 LIG1 0.0625 26 H -1.8763 -0.0932 -0.2519 H 1 LIG1 0.0660 27 H 2.4061 0.0358 0.3241 H 1 LIG1 0.0654 28 H -1.3458 -6.6284 3.5091 H 1 LIG1 0.2951 29 H 1.0272 3.3768 -0.0932 H 1 LIG1 0.0660 30 H 1.7684 2.2040 0.9889 H 1 LIG1 0.0660 31 H 2.0087 2.0834 -0.7711 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 17 1 3 2 15 1 4 2 28 1 5 3 15 2 6 4 5 1 7 4 11 1 8 4 15 1 9 4 18 1 10 5 8 ar 11 5 9 ar 12 6 7 ar 13 6 8 ar 14 6 12 ar 15 7 10 ar 16 7 13 ar 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 11 24 1 24 12 16 ar 25 12 25 1 26 13 14 ar 27 13 26 1 28 14 16 ar 29 16 27 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE NAPROXEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3259 1.4667 0.1329 O.3 1 LIG1 -0.4951 2 O -2.0055 -6.3519 2.4426 O.3 1 LIG1 -0.4802 3 O -0.4115 -7.6244 1.3848 O.2 1 LIG1 -0.2503 4 C -1.8580 -6.1714 0.0520 C.3 1 LIG1 0.0784 5 C -1.6402 -4.6607 0.0733 C.ar 1 LIG1 -0.0334 6 C -0.1434 -2.7209 0.0770 C.ar 1 LIG1 -0.0174 7 C -1.2621 -1.8550 0.1081 C.ar 1 LIG1 -0.0144 8 C -0.3353 -4.1175 0.0591 C.ar 1 LIG1 -0.0501 9 C -2.7512 -3.7900 0.1032 C.ar 1 LIG1 -0.0572 10 C -2.5641 -2.3943 0.1210 C.ar 1 LIG1 -0.0536 11 C -1.2630 -6.8216 -1.2116 C.3 1 LIG1 -0.0482 12 C 1.1572 -2.1798 0.0645 C.ar 1 LIG1 -0.0506 13 C -1.0680 -0.4588 0.1260 C.ar 1 LIG1 -0.0122 14 C 0.2302 0.0917 0.1136 C.ar 1 LIG1 0.1207 15 C -1.3285 -6.8059 1.3484 C.2 1 LIG1 0.3119 16 C 1.3449 -0.7840 0.0826 C.ar 1 LIG1 -0.0194 17 C 1.6220 2.0471 0.1208 C.3 1 LIG1 0.0788 18 H -2.9324 -6.3603 0.0352 H 1 LIG1 0.0459 19 H 0.5213 -4.7757 0.0375 H 1 LIG1 0.0627 20 H -3.7550 -4.1886 0.1141 H 1 LIG1 0.0621 21 H -3.4247 -1.7416 0.1447 H 1 LIG1 0.0624 22 H -1.4588 -7.8943 -1.2335 H 1 LIG1 0.0241 23 H -1.7036 -6.3923 -2.1117 H 1 LIG1 0.0241 24 H -0.1833 -6.6819 -1.2738 H 1 LIG1 0.0241 25 H 2.0179 -2.8323 0.0410 H 1 LIG1 0.0625 26 H -1.9216 0.2031 0.1497 H 1 LIG1 0.0660 27 H 2.3570 -0.4095 0.0722 H 1 LIG1 0.0654 28 H -1.6858 -6.7358 3.2442 H 1 LIG1 0.2951 29 H 1.5298 3.1330 0.1387 H 1 LIG1 0.0660 30 H 2.1997 1.7512 0.9975 H 1 LIG1 0.0660 31 H 2.1712 1.7780 -0.7824 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 17 1 3 2 15 1 4 2 28 1 5 3 15 2 6 4 5 1 7 4 11 1 8 4 15 1 9 4 18 1 10 5 8 ar 11 5 9 ar 12 6 7 ar 13 6 8 ar 14 6 12 ar 15 7 10 ar 16 7 13 ar 17 8 19 1 18 9 10 ar 19 9 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 11 24 1 24 12 16 ar 25 12 25 1 26 13 14 ar 27 13 26 1 28 14 16 ar 29 16 27 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE FENOPROFEN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1945 0.3852 -1.3008 O.3 1 LIG1 -0.4560 2 O -1.0294 -4.6560 0.2799 O.3 1 LIG1 -0.4802 3 O -2.5584 -4.0421 -1.3215 O.2 1 LIG1 -0.2503 4 C -2.2567 -2.6246 0.6482 C.3 1 LIG1 0.0785 5 C -1.0026 -1.7642 0.7757 C.ar 1 LIG1 -0.0305 6 C -0.4778 -1.0807 -0.3445 C.ar 1 LIG1 -0.0154 7 C -3.4729 -1.8023 0.1807 C.3 1 LIG1 -0.0482 8 C -0.3562 -1.6400 2.0248 C.ar 1 LIG1 -0.0576 9 C 0.6763 -0.2779 -0.2184 C.ar 1 LIG1 0.1287 10 C -1.9822 -3.8385 -0.2544 C.2 1 LIG1 0.3119 11 C 0.8002 -0.8466 2.1514 C.ar 1 LIG1 -0.0580 12 C 1.3167 -0.1682 1.0313 C.ar 1 LIG1 -0.0193 13 C 0.3830 1.2970 -1.9249 C.ar 1 LIG1 0.1284 14 C 0.0132 1.0901 -3.2693 C.ar 1 LIG1 -0.0193 15 C -0.0730 2.4460 -1.2429 C.ar 1 LIG1 -0.0193 16 C -0.8167 2.0196 -3.9263 C.ar 1 LIG1 -0.0583 17 C -0.9029 3.3753 -1.9001 C.ar 1 LIG1 -0.0583 18 C -1.2756 3.1616 -3.2415 C.ar 1 LIG1 -0.0615 19 H -2.4978 -3.0237 1.6345 H 1 LIG1 0.0459 20 H -0.9604 -1.1706 -1.3068 H 1 LIG1 0.0657 21 H -4.3710 -2.4190 0.1301 H 1 LIG1 0.0241 22 H -3.6777 -0.9860 0.8739 H 1 LIG1 0.0241 23 H -3.3165 -1.3653 -0.8062 H 1 LIG1 0.0241 24 H -0.7427 -2.1551 2.8921 H 1 LIG1 0.0621 25 H 1.2916 -0.7583 3.1091 H 1 LIG1 0.0619 26 H 2.2037 0.4399 1.1311 H 1 LIG1 0.0654 27 H 0.3642 0.2149 -3.7960 H 1 LIG1 0.0654 28 H 0.2120 2.6141 -0.2147 H 1 LIG1 0.0654 29 H -1.1007 1.8565 -4.9555 H 1 LIG1 0.0619 30 H -1.2527 4.2521 -1.3754 H 1 LIG1 0.0619 31 H -0.8533 -5.4043 -0.2691 H 1 LIG1 0.2951 32 H -1.9118 3.8743 -3.7454 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 10 1 4 2 31 1 5 3 10 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 19 1 10 5 6 ar 11 5 8 ar 12 6 9 ar 13 6 20 1 14 7 21 1 15 7 22 1 16 7 23 1 17 8 11 ar 18 8 24 1 19 9 12 ar 20 11 12 ar 21 11 25 1 22 12 26 1 23 13 14 ar 24 13 15 ar 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 18 ar 30 16 29 1 31 17 18 ar 32 17 30 1 33 18 32 1 @MOLECULE FENOPROFEN 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3494 0.5628 -1.3832 O.3 1 LIG1 -0.4560 2 O -0.7653 -4.5638 -0.8597 O.3 1 LIG1 -0.4802 3 O -2.4067 -4.9607 0.6985 O.2 1 LIG1 -0.2503 4 C -2.1986 -2.7273 -0.2754 C.3 1 LIG1 0.0785 5 C -1.0436 -1.8219 0.1441 C.ar 1 LIG1 -0.0305 6 C -0.3743 -1.0412 -0.8235 C.ar 1 LIG1 -0.0154 7 C -3.5134 -2.3498 0.4331 C.3 1 LIG1 -0.0482 8 C -0.6332 -1.7488 1.4947 C.ar 1 LIG1 -0.0576 9 C 0.6905 -0.1937 -0.4488 C.ar 1 LIG1 0.1287 10 C -1.8208 -4.2038 -0.0735 C.2 1 LIG1 0.3119 11 C 0.4337 -0.9100 1.8696 C.ar 1 LIG1 -0.0580 12 C 1.0960 -0.1353 0.8989 C.ar 1 LIG1 -0.0193 13 C 0.6147 1.5000 -2.0625 C.ar 1 LIG1 0.1284 14 C 0.4843 1.3965 -3.4622 C.ar 1 LIG1 -0.0193 15 C 0.0033 2.5747 -1.3808 C.ar 1 LIG1 -0.0193 16 C -0.2619 2.3542 -4.1766 C.ar 1 LIG1 -0.0583 17 C -0.7429 3.5322 -2.0953 C.ar 1 LIG1 -0.0583 18 C -0.8764 3.4215 -3.4931 C.ar 1 LIG1 -0.0615 19 H -2.3619 -2.5966 -1.3462 H 1 LIG1 0.0459 20 H -0.6756 -1.0889 -1.8598 H 1 LIG1 0.0657 21 H -3.4394 -2.4552 1.5160 H 1 LIG1 0.0241 22 H -3.7847 -1.3156 0.2199 H 1 LIG1 0.0241 23 H -4.3385 -2.9785 0.0960 H 1 LIG1 0.0241 24 H -1.1325 -2.3400 2.2485 H 1 LIG1 0.0621 25 H 0.7446 -0.8615 2.9028 H 1 LIG1 0.0619 26 H 1.9144 0.5072 1.1884 H 1 LIG1 0.0654 27 H 0.9554 0.5791 -3.9881 H 1 LIG1 0.0654 28 H 0.1052 2.6645 -0.3092 H 1 LIG1 0.0654 29 H -0.3622 2.2703 -5.2487 H 1 LIG1 0.0619 30 H -1.2118 4.3519 -1.5712 H 1 LIG1 0.0619 31 H -0.5256 -5.4698 -0.7414 H 1 LIG1 0.2951 32 H -1.4484 4.1559 -4.0409 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 10 1 4 2 31 1 5 3 10 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 19 1 10 5 6 ar 11 5 8 ar 12 6 9 ar 13 6 20 1 14 7 21 1 15 7 22 1 16 7 23 1 17 8 11 ar 18 8 24 1 19 9 12 ar 20 11 12 ar 21 11 25 1 22 12 26 1 23 13 14 ar 24 13 15 ar 25 14 16 ar 26 14 27 1 27 15 17 ar 28 15 28 1 29 16 18 ar 30 16 29 1 31 17 18 ar 32 17 30 1 33 18 32 1 @MOLECULE ISOFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5583 -0.9755 -1.7724 Cl 1 LIG1 -0.0813 2 F -1.6888 -1.6226 0.1281 F 1 LIG1 -0.1667 3 F -1.7206 0.2411 1.2218 F 1 LIG1 -0.1667 4 F -2.1171 0.2295 -0.9167 F 1 LIG1 -0.1667 5 F 1.9461 2.7256 -0.6110 F 1 LIG1 -0.1783 6 F 1.9512 1.6216 1.2705 F 1 LIG1 -0.1783 7 O 0.3912 1.1846 -0.2567 O.3 1 LIG1 -0.2938 8 C 0.1076 -0.1449 -0.2078 C.3 1 LIG1 0.2315 9 C -1.3962 -0.3240 0.0588 C.3 1 LIG1 0.4297 10 C 1.6934 1.5159 -0.0561 C.3 1 LIG1 0.3482 11 H 0.6718 -0.6449 0.5808 H 1 LIG1 0.0861 12 H 2.3727 0.7894 -0.5028 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE ISOFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.9387 -1.5224 0.5025 Cl 1 LIG1 -0.0813 2 F -1.8112 -0.4040 1.2303 F 1 LIG1 -0.1667 3 F -2.0865 0.7890 -0.5673 F 1 LIG1 -0.1667 4 F -1.8089 -1.3487 -0.7224 F 1 LIG1 -0.1667 5 F 1.4550 2.4459 -0.8868 F 1 LIG1 -0.1783 6 F 2.0761 2.3749 1.2032 F 1 LIG1 -0.1783 7 O 0.4174 1.0697 0.5225 O.3 1 LIG1 -0.2938 8 C 0.0709 -0.0557 -0.1585 C.3 1 LIG1 0.2315 9 C -1.4491 -0.2587 -0.0447 C.3 1 LIG1 0.4297 10 C 1.6100 1.6217 0.1781 C.3 1 LIG1 0.3482 11 H 0.3435 0.0154 -1.2124 H 1 LIG1 0.0861 12 H 2.3588 0.8637 -0.0534 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE LORAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6924 4.1059 5.2528 Cl 1 LIG1 -0.0835 2 CL -1.1931 -1.5765 4.8105 Cl 1 LIG1 -0.0829 3 O 0.2307 1.0926 -0.2050 O.3 1 LIG1 -0.3636 4 O -2.1214 -1.2247 -0.6448 O.2 1 LIG1 -0.2705 5 N -2.3277 0.1190 1.1331 N.am 1 LIG1 -0.2812 6 N 0.5891 -0.6807 1.3423 N.2 1 LIG1 -0.2428 7 C -0.5981 0.9261 2.7592 C.ar 1 LIG1 0.0232 8 C 0.3766 -0.1772 2.4977 C.2 1 LIG1 0.0793 9 C -1.8667 1.0298 2.1172 C.ar 1 LIG1 0.0428 10 C 1.1563 -0.7407 3.6268 C.ar 1 LIG1 0.0190 11 C -0.0757 -0.2428 0.1295 C.3 1 LIG1 0.2246 12 C -0.2541 1.9022 3.7254 C.ar 1 LIG1 -0.0324 13 C -1.5942 -0.4900 0.1881 C.2 1 LIG1 0.2686 14 C -2.7613 2.0583 2.4806 C.ar 1 LIG1 -0.0385 15 C -1.1435 2.9372 4.0668 C.ar 1 LIG1 0.0417 16 C -2.4021 3.0127 3.4478 C.ar 1 LIG1 -0.0416 17 C 0.5250 -1.3787 4.7257 C.ar 1 LIG1 0.0501 18 C 2.5649 -0.6307 3.5980 C.ar 1 LIG1 -0.0512 19 C 1.3097 -1.8865 5.7809 C.ar 1 LIG1 -0.0427 20 C 3.3398 -1.1417 4.6564 C.ar 1 LIG1 -0.0611 21 C 2.7120 -1.7679 5.7489 C.ar 1 LIG1 -0.0603 22 H 0.3053 -0.8668 -0.6800 H 1 LIG1 0.0952 23 H -3.3280 0.0064 1.0606 H 1 LIG1 0.1550 24 H 0.7029 1.8615 4.2255 H 1 LIG1 0.0639 25 H -3.7299 2.1272 2.0068 H 1 LIG1 0.0637 26 H -3.0913 3.8015 3.7117 H 1 LIG1 0.0633 27 H 3.0584 -0.1489 2.7659 H 1 LIG1 0.0625 28 H 0.8337 -2.3738 6.6191 H 1 LIG1 0.0632 29 H 4.4159 -1.0523 4.6301 H 1 LIG1 0.0618 30 H 3.3061 -2.1605 6.5611 H 1 LIG1 0.0618 31 H 1.1700 1.1679 -0.2740 H 1 LIG1 0.2125 @BOND 1 1 15 1 2 2 17 1 3 3 31 1 4 3 11 1 5 4 13 2 6 5 9 1 7 5 13 am 8 5 23 1 9 6 8 2 10 6 11 1 11 7 8 1 12 7 9 ar 13 7 12 ar 14 8 10 1 15 9 14 ar 16 10 17 ar 17 10 18 ar 18 11 13 1 19 11 22 1 20 12 15 ar 21 12 24 1 22 14 16 ar 23 14 25 1 24 15 16 ar 25 16 26 1 26 17 19 ar 27 18 20 ar 28 18 27 1 29 19 21 ar 30 19 28 1 31 20 21 ar 32 20 29 1 33 21 30 1 @MOLECULE LORAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.8834 1.7205 6.1792 Cl 1 LIG1 -0.0835 2 CL 2.1183 1.9995 3.4388 Cl 1 LIG1 -0.0829 3 O -1.9144 -1.2642 0.6997 O.3 1 LIG1 -0.3636 4 O -0.2970 0.7345 -1.4103 O.2 1 LIG1 -0.2705 5 N -0.9282 1.6174 0.5478 N.am 1 LIG1 -0.2812 6 N 0.3257 -0.9882 1.4672 N.2 1 LIG1 -0.2428 7 C -0.8288 0.6583 2.8641 C.ar 1 LIG1 0.0232 8 C 0.2412 -0.3435 2.5669 C.2 1 LIG1 0.0793 9 C -1.3443 1.5769 1.9030 C.ar 1 LIG1 0.0428 10 C 1.2783 -0.6255 3.5893 C.ar 1 LIG1 0.0190 11 C -0.6095 -0.8433 0.3685 C.3 1 LIG1 0.2246 12 C -1.3322 0.7191 4.1860 C.ar 1 LIG1 -0.0324 13 C -0.5922 0.5747 -0.2280 C.2 1 LIG1 0.2686 14 C -2.2969 2.5433 2.2886 C.ar 1 LIG1 -0.0385 15 C -2.2975 1.6726 4.5574 C.ar 1 LIG1 0.0417 16 C -2.7770 2.5906 3.6087 C.ar 1 LIG1 -0.0416 17 C 2.1624 0.3819 4.0548 C.ar 1 LIG1 0.0501 18 C 1.3771 -1.9361 4.1088 C.ar 1 LIG1 -0.0512 19 C 3.1224 0.0661 5.0375 C.ar 1 LIG1 -0.0427 20 C 2.3397 -2.2415 5.0895 C.ar 1 LIG1 -0.0611 21 C 3.2112 -1.2399 5.5553 C.ar 1 LIG1 -0.0603 22 H -0.2582 -1.5098 -0.4203 H 1 LIG1 0.0952 23 H -1.0001 2.5111 0.0838 H 1 LIG1 0.1550 24 H -0.9726 0.0325 4.9391 H 1 LIG1 0.0639 25 H -2.6749 3.2515 1.5653 H 1 LIG1 0.0637 26 H -3.5129 3.3293 3.8908 H 1 LIG1 0.0633 27 H 0.7112 -2.7131 3.7610 H 1 LIG1 0.0625 28 H 3.7983 0.8294 5.3943 H 1 LIG1 0.0632 29 H 2.4087 -3.2444 5.4847 H 1 LIG1 0.0618 30 H 3.9502 -1.4737 6.3075 H 1 LIG1 0.0618 31 H -2.3490 -0.5509 1.1413 H 1 LIG1 0.2125 @BOND 1 1 15 1 2 2 17 1 3 3 31 1 4 3 11 1 5 4 13 2 6 5 9 1 7 5 13 am 8 5 23 1 9 6 8 2 10 6 11 1 11 7 8 1 12 7 9 ar 13 7 12 ar 14 8 10 1 15 9 14 ar 16 10 17 ar 17 10 18 ar 18 11 13 1 19 11 22 1 20 12 15 ar 21 12 24 1 22 14 16 ar 23 14 25 1 24 15 16 ar 25 16 26 1 26 17 19 ar 27 18 20 ar 28 18 27 1 29 19 21 ar 30 19 28 1 31 20 21 ar 32 20 29 1 33 21 30 1 @MOLECULE DOBUTAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0913 1.3858 -0.1563 C.ar 1 LIG1 0.1585 2 C -0.0493 0.0154 0.1558 C.ar 1 LIG1 0.1582 3 C 1.3663 1.9859 -0.1254 C.ar 1 LIG1 -0.0133 4 C 9.1175 5.0503 4.4519 C.ar 1 LIG1 -0.0436 5 C 1.0864 -0.7459 0.4974 C.ar 1 LIG1 -0.0163 6 C 9.3990 6.4095 4.7067 C.ar 1 LIG1 -0.0170 7 C 2.5032 1.2238 0.2154 C.ar 1 LIG1 -0.0425 8 C 7.6792 4.5706 4.3526 C.3 1 LIG1 -0.0238 9 O -0.9991 2.1389 -0.4883 O.3 1 LIG1 -0.5033 10 C 10.7334 6.8522 4.7966 C.ar 1 LIG1 0.1171 11 C 2.3590 -0.1438 0.5276 C.ar 1 LIG1 -0.0549 12 N 5.5092 3.0789 1.6082 N.3 1 LIG1 -0.3154 13 O -1.2779 -0.5815 0.1306 O.3 1 LIG1 -0.5033 14 H 7.9148 3.5767 2.4715 H 1 LIG1 0.0313 15 O 10.9980 8.1683 5.0404 O.3 1 LIG1 -0.5068 16 C 11.5143 4.5786 4.3822 C.ar 1 LIG1 -0.0581 17 C 10.1802 4.1363 4.2917 C.ar 1 LIG1 -0.0583 18 C 7.2172 4.2945 2.9061 C.3 1 LIG1 -0.0273 19 C 5.8171 3.6503 2.9105 C.3 1 LIG1 -0.0012 20 C 11.7917 5.9362 4.6342 C.ar 1 LIG1 -0.0202 21 C 4.1904 2.4679 1.6301 C.3 1 LIG1 -0.0001 22 C 3.8730 1.8738 0.2515 C.3 1 LIG1 -0.0150 23 C 7.2454 5.5731 2.0464 C.3 1 LIG1 -0.0610 24 H 1.4743 3.0345 -0.3621 H 1 LIG1 0.0658 25 H 0.9865 -1.7941 0.7380 H 1 LIG1 0.0655 26 H 8.5912 7.1164 4.8295 H 1 LIG1 0.0657 27 H 7.0183 5.3004 4.8224 H 1 LIG1 0.0316 28 H 7.5924 3.6610 4.9484 H 1 LIG1 0.0316 29 H -0.7864 3.0393 -0.6776 H 1 LIG1 0.2923 30 H 3.2236 -0.7349 0.7924 H 1 LIG1 0.0621 31 H 6.2049 2.3880 1.3646 H 1 LIG1 0.1220 32 H -1.2515 -1.4983 0.3556 H 1 LIG1 0.2923 33 H 11.9221 8.3606 5.0811 H 1 LIG1 0.2921 34 H 12.3252 3.8761 4.2578 H 1 LIG1 0.0619 35 H 9.9741 3.0938 4.0973 H 1 LIG1 0.0620 36 H 5.0613 4.3865 3.1884 H 1 LIG1 0.0427 37 H 5.7792 2.8531 3.6543 H 1 LIG1 0.0427 38 H 12.8170 6.2693 4.7020 H 1 LIG1 0.0654 39 H 3.4432 3.2169 1.8961 H 1 LIG1 0.0427 40 H 4.1583 1.6866 2.3909 H 1 LIG1 0.0427 41 H 4.6252 1.1325 -0.0223 H 1 LIG1 0.0325 42 H 3.9166 2.6520 -0.5120 H 1 LIG1 0.0325 43 H 6.5864 6.3392 2.4559 H 1 LIG1 0.0233 44 H 8.2490 5.9943 1.9872 H 1 LIG1 0.0233 45 H 6.9242 5.3728 1.0241 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 5 ar 5 2 13 1 6 3 7 ar 7 3 24 1 8 4 8 1 9 4 6 ar 10 4 17 ar 11 5 11 ar 12 5 25 1 13 6 10 ar 14 6 26 1 15 7 11 ar 16 7 22 1 17 8 18 1 18 8 27 1 19 8 28 1 20 9 29 1 21 10 15 1 22 10 20 ar 23 11 30 1 24 12 21 1 25 12 19 1 26 12 31 1 27 13 32 1 28 14 18 1 29 15 33 1 30 16 17 ar 31 16 20 ar 32 16 34 1 33 17 35 1 34 18 19 1 35 18 23 1 36 19 36 1 37 19 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE DOBUTAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2108 1.5615 0.6072 C.ar 1 LIG1 0.1585 2 C -0.1327 0.2477 0.0945 C.ar 1 LIG1 0.1582 3 C 0.9478 2.3620 0.6669 C.ar 1 LIG1 -0.0133 4 C 8.9908 5.2613 4.5124 C.ar 1 LIG1 -0.0436 5 C 1.1039 -0.2573 -0.3546 C.ar 1 LIG1 -0.0163 6 C 8.7408 6.6492 4.4680 C.ar 1 LIG1 -0.0170 7 C 2.1854 1.8571 0.2165 C.ar 1 LIG1 -0.0425 8 C 7.8425 4.2765 4.3705 C.3 1 LIG1 -0.0238 9 O -1.4013 2.0664 1.0478 O.3 1 LIG1 -0.5033 10 C 9.8029 7.5656 4.5980 C.ar 1 LIG1 0.1171 11 C 2.2599 0.5446 -0.2936 C.ar 1 LIG1 -0.0549 12 N 5.3446 3.4109 1.6386 N.3 1 LIG1 -0.3154 13 O -1.2461 -0.5413 0.0297 O.3 1 LIG1 -0.5033 14 H 7.0292 5.1461 2.5914 H 1 LIG1 0.0313 15 O 9.5534 8.9062 4.5522 O.3 1 LIG1 -0.5068 16 C 11.3727 5.7120 4.8215 C.ar 1 LIG1 -0.0581 17 C 10.3109 4.7958 4.6916 C.ar 1 LIG1 -0.0583 18 C 7.3123 4.1469 2.9268 C.3 1 LIG1 -0.0273 19 C 6.0479 3.2662 2.9040 C.3 1 LIG1 -0.0012 20 C 11.1197 7.0966 4.7746 C.ar 1 LIG1 -0.0202 21 C 4.1634 2.5637 1.6250 C.3 1 LIG1 -0.0001 22 C 3.4307 2.7199 0.2859 C.3 1 LIG1 -0.0150 23 C 8.3932 3.6064 1.9703 C.3 1 LIG1 -0.0610 24 H 0.8891 3.3664 1.0607 H 1 LIG1 0.0658 25 H 1.1715 -1.2614 -0.7470 H 1 LIG1 0.0655 26 H 7.7323 7.0122 4.3319 H 1 LIG1 0.0657 27 H 7.0397 4.6084 5.0303 H 1 LIG1 0.0316 28 H 8.1519 3.2991 4.7434 H 1 LIG1 0.0316 29 H -1.3347 2.9525 1.3675 H 1 LIG1 0.2923 30 H 3.2039 0.1483 -0.6384 H 1 LIG1 0.0621 31 H 5.9586 3.1547 0.8784 H 1 LIG1 0.1220 32 H -1.0756 -1.3978 -0.3298 H 1 LIG1 0.2923 33 H 10.3318 9.4329 4.6486 H 1 LIG1 0.2921 34 H 12.3820 5.3521 4.9568 H 1 LIG1 0.0619 35 H 10.5139 3.7354 4.7262 H 1 LIG1 0.0620 36 H 5.3733 3.5638 3.7081 H 1 LIG1 0.0427 37 H 6.3114 2.2212 3.0742 H 1 LIG1 0.0427 38 H 11.9386 7.7939 4.8747 H 1 LIG1 0.0654 39 H 3.5030 2.8404 2.4481 H 1 LIG1 0.0427 40 H 4.4549 1.5228 1.7727 H 1 LIG1 0.0427 41 H 4.0929 2.4547 -0.5397 H 1 LIG1 0.0325 42 H 3.1492 3.7626 0.1311 H 1 LIG1 0.0325 43 H 8.7322 2.6162 2.2760 H 1 LIG1 0.0233 44 H 8.0207 3.5288 0.9490 H 1 LIG1 0.0233 45 H 9.2643 4.2611 1.9404 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 5 ar 5 2 13 1 6 3 7 ar 7 3 24 1 8 4 8 1 9 4 6 ar 10 4 17 ar 11 5 11 ar 12 5 25 1 13 6 10 ar 14 6 26 1 15 7 11 ar 16 7 22 1 17 8 18 1 18 8 27 1 19 8 28 1 20 9 29 1 21 10 15 1 22 10 20 ar 23 11 30 1 24 12 21 1 25 12 19 1 26 12 31 1 27 13 32 1 28 14 18 1 29 15 33 1 30 16 17 ar 31 16 20 ar 32 16 34 1 33 17 35 1 34 18 19 1 35 18 23 1 36 19 36 1 37 19 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE BACLOFEN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.1497 -4.9081 -0.4566 Cl 1 LIG1 -0.0835 2 O -2.1819 1.3830 1.5412 O.3 1 LIG1 -0.4806 3 O -2.0174 -0.6917 2.5155 O.2 1 LIG1 -0.2510 4 N 0.4008 -3.5554 -1.1443 N.3 1 LIG1 -0.3294 5 C -0.9135 -1.8648 0.0958 C.3 1 LIG1 0.0065 6 C -2.2304 -2.6281 -0.0495 C.ar 1 LIG1 -0.0425 7 C -1.1368 -0.3418 0.2601 C.3 1 LIG1 0.0527 8 C 0.0476 -2.1489 -1.0780 C.3 1 LIG1 0.0004 9 C -3.0846 -2.3890 -1.1492 C.ar 1 LIG1 -0.0569 10 C -2.6047 -3.5831 0.9212 C.ar 1 LIG1 -0.0569 11 C -1.8275 0.0669 1.5668 C.2 1 LIG1 0.3053 12 C -4.2969 -3.0945 -1.2751 C.ar 1 LIG1 -0.0431 13 C -3.8173 -4.2882 0.7956 C.ar 1 LIG1 -0.0431 14 C -4.6641 -4.0443 -0.3026 C.ar 1 LIG1 0.0410 15 H -0.4175 -2.2220 1.0004 H 1 LIG1 0.0366 16 H -1.7001 0.0561 -0.5847 H 1 LIG1 0.0384 17 H -0.1716 0.1657 0.2469 H 1 LIG1 0.0384 18 H -0.3950 -1.8450 -2.0269 H 1 LIG1 0.0428 19 H 0.9667 -1.5747 -0.9572 H 1 LIG1 0.0428 20 H -2.8133 -1.6636 -1.9019 H 1 LIG1 0.0621 21 H -1.9642 -3.7769 1.7690 H 1 LIG1 0.0621 22 H 1.0731 -3.7059 -1.8831 H 1 LIG1 0.1182 23 H 0.8480 -3.8387 -0.2841 H 1 LIG1 0.1182 24 H -4.9443 -2.9059 -2.1188 H 1 LIG1 0.0632 25 H -4.0966 -5.0159 1.5432 H 1 LIG1 0.0632 26 H -2.6037 1.6538 2.3420 H 1 LIG1 0.2951 @BOND 1 1 14 1 2 2 11 1 3 2 26 1 4 3 11 2 5 4 8 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 15 1 12 6 9 ar 13 6 10 ar 14 7 11 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 12 ar 20 9 20 1 21 10 13 ar 22 10 21 1 23 12 14 ar 24 12 24 1 25 13 14 ar 26 13 25 1 @MOLECULE BACLOFEN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.0878 -5.0219 -0.2969 Cl 1 LIG1 -0.0835 2 O -1.7547 0.5903 2.7495 O.3 1 LIG1 -0.4806 3 O -2.6237 0.5193 0.6235 O.2 1 LIG1 -0.2510 4 N 0.2121 -3.2064 -1.7170 N.3 1 LIG1 -0.3294 5 C -0.9636 -1.7526 -0.1028 C.3 1 LIG1 0.0065 6 C -2.2495 -2.5787 -0.1467 C.ar 1 LIG1 -0.0425 7 C -0.8004 -0.9927 1.2359 C.3 1 LIG1 0.0527 8 C 0.2806 -2.6181 -0.3920 C.3 1 LIG1 0.0004 9 C -3.2410 -2.2915 -1.1103 C.ar 1 LIG1 -0.0569 10 C -2.4604 -3.6338 0.7690 C.ar 1 LIG1 -0.0569 11 C -1.8368 0.1118 1.4757 C.2 1 LIG1 0.3053 12 C -4.4286 -3.0470 -1.1566 C.ar 1 LIG1 -0.0431 13 C -3.6479 -4.3895 0.7224 C.ar 1 LIG1 -0.0431 14 C -4.6328 -4.0963 -0.2402 C.ar 1 LIG1 0.0410 15 H -1.0169 -1.0063 -0.8980 H 1 LIG1 0.0366 16 H 0.1779 -0.5113 1.2575 H 1 LIG1 0.0384 17 H -0.8148 -1.6881 2.0759 H 1 LIG1 0.0384 18 H 1.1853 -2.0121 -0.3351 H 1 LIG1 0.0428 19 H 0.3811 -3.4120 0.3486 H 1 LIG1 0.0428 20 H -3.0960 -1.4874 -1.8169 H 1 LIG1 0.0621 21 H -1.7123 -3.8686 1.5117 H 1 LIG1 0.0621 22 H 1.0023 -3.8187 -1.8618 H 1 LIG1 0.1182 23 H -0.6161 -3.7809 -1.7884 H 1 LIG1 0.1182 24 H -5.1826 -2.8195 -1.8958 H 1 LIG1 0.0632 25 H -3.8020 -5.1941 1.4262 H 1 LIG1 0.0632 26 H -2.3828 1.2768 2.9131 H 1 LIG1 0.2951 @BOND 1 1 14 1 2 2 11 1 3 2 26 1 4 3 11 2 5 4 8 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 15 1 12 6 9 ar 13 6 10 ar 14 7 11 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 12 ar 20 9 20 1 21 10 13 ar 22 10 21 1 23 12 14 ar 24 12 24 1 25 13 14 ar 26 13 25 1 @MOLECULE METOPROLOL 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5743 0.3000 0.7735 O.3 1 LIG1 -0.4894 2 O -1.1596 -2.2345 2.6944 O.3 1 LIG1 -0.3872 3 O 6.9360 4.8810 0.7893 O.3 1 LIG1 -0.3826 4 N -2.7391 -2.1934 0.1218 N.3 1 LIG1 -0.3112 5 C -0.9974 -1.3092 1.6375 C.3 1 LIG1 0.1015 6 C -1.2982 -2.0283 0.3116 C.3 1 LIG1 0.0254 7 C -3.1324 -2.9783 -1.0511 C.3 1 LIG1 0.0021 8 C 0.4417 -0.7735 1.6961 C.3 1 LIG1 0.1166 9 C -4.6483 -3.2137 -1.0242 C.3 1 LIG1 -0.0499 10 C -2.7041 -2.3063 -2.3676 C.3 1 LIG1 -0.0499 11 C 1.8021 0.9157 0.6583 C.ar 1 LIG1 0.1206 12 C 4.2562 2.2934 0.2919 C.ar 1 LIG1 -0.0450 13 C 5.5664 3.0330 0.0979 C.3 1 LIG1 -0.0042 14 C 1.9049 1.9662 -0.2764 C.ar 1 LIG1 -0.0197 15 C 2.9479 0.5602 1.4140 C.ar 1 LIG1 -0.0197 16 C 3.1206 2.6521 -0.4610 C.ar 1 LIG1 -0.0550 17 C 4.1645 1.2458 1.2301 C.ar 1 LIG1 -0.0550 18 C 5.6919 4.2451 1.0283 C.3 1 LIG1 0.0513 19 C 7.1319 6.0173 1.6129 C.3 1 LIG1 0.0365 20 H -1.6912 -0.4805 1.7881 H 1 LIG1 0.0640 21 H -0.8899 -1.4384 -0.5088 H 1 LIG1 0.0450 22 H -0.7901 -2.9934 0.2845 H 1 LIG1 0.0450 23 H -2.6509 -3.9558 -0.9985 H 1 LIG1 0.0455 24 H -3.1345 -2.6116 0.9586 H 1 LIG1 0.1223 25 H 1.1486 -1.5725 1.4652 H 1 LIG1 0.0723 26 H 0.6572 -0.4103 2.7026 H 1 LIG1 0.0723 27 H -4.9644 -3.8318 -1.8650 H 1 LIG1 0.0245 28 H -4.9522 -3.7254 -0.1104 H 1 LIG1 0.0245 29 H -5.1977 -2.2730 -1.0785 H 1 LIG1 0.0245 30 H -3.0707 -2.8678 -3.2272 H 1 LIG1 0.0245 31 H -3.0993 -1.2926 -2.4427 H 1 LIG1 0.0245 32 H -1.6200 -2.2532 -2.4646 H 1 LIG1 0.0245 33 H 6.3950 2.3451 0.2709 H 1 LIG1 0.0335 34 H 5.6463 3.3534 -0.9416 H 1 LIG1 0.0335 35 H -1.0217 -1.7832 3.5133 H 1 LIG1 0.2100 36 H 3.1773 3.4551 -1.1814 H 1 LIG1 0.0621 37 H 5.0286 0.9648 1.8145 H 1 LIG1 0.0621 38 H 1.0405 2.2493 -0.8589 H 1 LIG1 0.0654 39 H 2.9203 -0.2351 2.1429 H 1 LIG1 0.0654 40 H 4.8740 4.9442 0.8462 H 1 LIG1 0.0563 41 H 5.6294 3.9265 2.0702 H 1 LIG1 0.0563 42 H 8.0990 6.4683 1.3911 H 1 LIG1 0.0523 43 H 6.3617 6.7695 1.4373 H 1 LIG1 0.0523 44 H 7.1218 5.7454 2.6692 H 1 LIG1 0.0523 @BOND 1 1 8 1 2 1 11 1 3 2 5 1 4 2 35 1 5 3 18 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 24 1 10 5 6 1 11 5 8 1 12 5 20 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 14 ar 27 11 15 ar 28 12 13 1 29 12 16 ar 30 12 17 ar 31 13 18 1 32 13 33 1 33 13 34 1 34 14 16 ar 35 14 38 1 36 15 17 ar 37 15 39 1 38 16 36 1 39 17 37 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE METOPROLOL 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3142 -0.7911 0.9220 O.3 1 LIG1 -0.4894 2 O -1.5625 -2.0718 2.7050 O.3 1 LIG1 -0.3872 3 O 6.6174 4.9789 0.7212 O.3 1 LIG1 -0.3826 4 N -2.2455 -2.5449 -0.2722 N.3 1 LIG1 -0.3112 5 C -0.7309 -1.8832 1.5775 C.3 1 LIG1 0.1015 6 C -1.6012 -1.4135 0.3973 C.3 1 LIG1 0.0254 7 C -2.9895 -2.2153 -1.4906 C.3 1 LIG1 0.0021 8 C 0.3410 -0.8493 1.9568 C.3 1 LIG1 0.1166 9 C -3.4562 -3.5091 -2.1705 C.3 1 LIG1 -0.0499 10 C -4.1809 -1.2837 -1.2064 C.3 1 LIG1 -0.0499 11 C 2.3644 0.0908 1.0607 C.ar 1 LIG1 0.1206 12 C 4.5895 1.8484 1.1822 C.ar 1 LIG1 -0.0450 13 C 5.7769 2.7905 1.2442 C.3 1 LIG1 -0.0042 14 C 3.3051 0.1342 0.0115 C.ar 1 LIG1 -0.0197 15 C 2.5499 0.9422 2.1791 C.ar 1 LIG1 -0.0197 16 C 4.4101 1.0051 0.0678 C.ar 1 LIG1 -0.0550 17 C 3.6550 1.8138 2.2365 C.ar 1 LIG1 -0.0550 18 C 5.4653 4.1584 0.6259 C.3 1 LIG1 0.0513 19 C 6.4129 6.2679 0.1695 C.3 1 LIG1 0.0365 20 H -0.2410 -2.8293 1.3421 H 1 LIG1 0.0640 21 H -2.3330 -0.6823 0.7411 H 1 LIG1 0.0450 22 H -0.9674 -0.8979 -0.3251 H 1 LIG1 0.0450 23 H -2.3205 -1.7062 -2.1857 H 1 LIG1 0.0455 24 H -1.5533 -3.2581 -0.4778 H 1 LIG1 0.1223 25 H 0.8257 -1.1480 2.8882 H 1 LIG1 0.0723 26 H -0.1193 0.1281 2.1123 H 1 LIG1 0.0723 27 H -3.9788 -3.2955 -3.1034 H 1 LIG1 0.0245 28 H -2.6118 -4.1562 -2.4100 H 1 LIG1 0.0245 29 H -4.1367 -4.0716 -1.5301 H 1 LIG1 0.0245 30 H -4.7643 -1.1125 -2.1114 H 1 LIG1 0.0245 31 H -4.8496 -1.7117 -0.4588 H 1 LIG1 0.0245 32 H -3.8585 -0.3059 -0.8495 H 1 LIG1 0.0245 33 H 6.0820 2.9142 2.2841 H 1 LIG1 0.0335 34 H 6.6231 2.3345 0.7289 H 1 LIG1 0.0335 35 H -1.0397 -2.4206 3.4106 H 1 LIG1 0.2100 36 H 5.1181 1.0241 -0.7478 H 1 LIG1 0.0621 37 H 3.7819 2.4580 3.0944 H 1 LIG1 0.0621 38 H 3.1773 -0.5079 -0.8476 H 1 LIG1 0.0654 39 H 1.8584 0.9466 3.0076 H 1 LIG1 0.0654 40 H 5.1762 4.0406 -0.4198 H 1 LIG1 0.0563 41 H 4.6298 4.6256 1.1499 H 1 LIG1 0.0563 42 H 7.3246 6.8571 0.2672 H 1 LIG1 0.0523 43 H 6.1629 6.2083 -0.8906 H 1 LIG1 0.0523 44 H 5.6129 6.7971 0.6888 H 1 LIG1 0.0523 @BOND 1 1 8 1 2 1 11 1 3 2 5 1 4 2 35 1 5 3 18 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 24 1 10 5 6 1 11 5 8 1 12 5 20 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 14 ar 27 11 15 ar 28 12 13 1 29 12 16 ar 30 12 17 ar 31 13 18 1 32 13 33 1 33 13 34 1 34 14 16 ar 35 14 38 1 36 15 17 ar 37 15 39 1 38 16 36 1 39 17 37 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE METYROSINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8576 0.2728 -1.0132 O.3 1 LIG1 -0.4793 2 O 0.6085 0.6020 1.2429 O.2 1 LIG1 -0.2489 3 O -5.7908 -5.0511 -0.9095 O.3 1 LIG1 -0.5068 4 N -1.9929 0.2947 -0.9360 N.3 1 LIG1 -0.3158 5 C -1.2028 -0.4864 0.0019 C.3 1 LIG1 0.1156 6 C -1.0245 -1.9203 -0.5724 C.3 1 LIG1 0.0006 7 C -2.2982 -2.7515 -0.6588 C.ar 1 LIG1 -0.0449 8 C -1.9827 -0.4812 1.3364 C.3 1 LIG1 -0.0362 9 C 0.1762 0.1896 0.1677 C.2 1 LIG1 0.3249 10 C -3.1233 -2.6709 -1.8010 C.ar 1 LIG1 -0.0551 11 C -2.6526 -3.6219 0.3943 C.ar 1 LIG1 -0.0551 12 C -4.2981 -3.4433 -1.8836 C.ar 1 LIG1 -0.0199 13 C -3.8275 -4.3943 0.3122 C.ar 1 LIG1 -0.0199 14 C -4.6518 -4.3045 -0.8268 C.ar 1 LIG1 0.1169 15 H -0.5818 -1.8795 -1.5693 H 1 LIG1 0.0336 16 H -0.3078 -2.4707 0.0395 H 1 LIG1 0.0336 17 H -3.0063 -0.8368 1.2132 H 1 LIG1 0.0253 18 H -1.5023 -1.1240 2.0752 H 1 LIG1 0.0253 19 H -2.0460 0.5200 1.7655 H 1 LIG1 0.0253 20 H -2.2215 1.1845 -0.5172 H 1 LIG1 0.1192 21 H -2.8712 -0.1771 -1.0968 H 1 LIG1 0.1192 22 H -2.8576 -2.0149 -2.6171 H 1 LIG1 0.0621 23 H -2.0261 -3.6962 1.2712 H 1 LIG1 0.0621 24 H -4.9264 -3.3745 -2.7596 H 1 LIG1 0.0654 25 H -4.0913 -5.0542 1.1256 H 1 LIG1 0.0654 26 H 1.6982 0.6907 -0.9110 H 1 LIG1 0.2951 27 H -5.9348 -5.5953 -0.1507 H 1 LIG1 0.2921 @BOND 1 1 9 1 2 1 26 1 3 2 9 2 4 3 14 1 5 3 27 1 6 4 20 1 7 4 21 1 8 4 5 1 9 5 6 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 10 ar 16 7 11 ar 17 8 17 1 18 8 18 1 19 8 19 1 20 10 12 ar 21 10 22 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 14 ar 27 13 25 1 @MOLECULE METYROSINE 27 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1805 0.4316 0.4930 O.3 1 LIG1 -0.4793 2 O -0.7239 1.6726 0.1482 O.2 1 LIG1 -0.2489 3 O -5.3878 -5.3981 -0.8459 O.3 1 LIG1 -0.5068 4 N -0.1027 -1.6455 -0.7168 N.3 1 LIG1 -0.3158 5 C -0.8747 -0.7744 0.1560 C.3 1 LIG1 0.1156 6 C -2.3006 -0.6079 -0.4425 C.3 1 LIG1 0.0006 7 C -3.1186 -1.8891 -0.5467 C.ar 1 LIG1 -0.0449 8 C -0.8992 -1.4422 1.5474 C.3 1 LIG1 -0.0362 9 C -0.1543 0.5872 0.2509 C.2 1 LIG1 0.3249 10 C -3.0437 -2.6890 -1.7072 C.ar 1 LIG1 -0.0551 11 C -3.9746 -2.2739 0.5077 C.ar 1 LIG1 -0.0551 12 C -3.8056 -3.8694 -1.8059 C.ar 1 LIG1 -0.0199 13 C -4.7365 -3.4543 0.4095 C.ar 1 LIG1 -0.0199 14 C -4.6514 -4.2537 -0.7474 C.ar 1 LIG1 0.1169 15 H -2.8731 0.0977 0.1621 H 1 LIG1 0.0336 16 H -2.2412 -0.1571 -1.4349 H 1 LIG1 0.0336 17 H -1.2857 -2.4608 1.5024 H 1 LIG1 0.0253 18 H 0.0945 -1.5030 1.9935 H 1 LIG1 0.0253 19 H -1.5327 -0.8844 2.2383 H 1 LIG1 0.0253 20 H -0.5416 -2.5554 -0.7387 H 1 LIG1 0.1192 21 H -0.1492 -1.2914 -1.6618 H 1 LIG1 0.1192 22 H -2.4005 -2.4006 -2.5256 H 1 LIG1 0.0621 23 H -4.0459 -1.6663 1.3980 H 1 LIG1 0.0621 24 H -3.7409 -4.4785 -2.6957 H 1 LIG1 0.0654 25 H -5.3850 -3.7414 1.2242 H 1 LIG1 0.0654 26 H 1.4093 -0.4866 0.4952 H 1 LIG1 0.2951 27 H -5.9225 -5.5633 -0.0847 H 1 LIG1 0.2921 @BOND 1 1 9 1 2 1 26 1 3 2 9 2 4 3 14 1 5 3 27 1 6 4 20 1 7 4 21 1 8 4 5 1 9 5 6 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 15 1 14 6 16 1 15 7 10 ar 16 7 11 ar 17 8 17 1 18 8 18 1 19 8 19 1 20 10 12 ar 21 10 22 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 14 ar 27 13 25 1 @MOLECULE SULINDAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0740 0.8527 1.6106 S.O 1 LIG1 0.0507 2 F 12.0037 2.6230 -1.5469 F 1 LIG1 -0.2055 3 O 7.1971 -1.6443 -3.3320 O.3 1 LIG1 -0.4804 4 O 9.1070 -1.0582 -4.4743 O.2 1 LIG1 -0.2507 5 O -0.0750 -0.5310 2.2639 O.2 1 LIG1 -0.2524 6 C 7.3100 1.2674 -2.5507 C.2 1 LIG1 -0.0255 7 C 8.4462 1.8056 -1.8068 C.ar 1 LIG1 -0.0106 8 C 6.1956 1.3727 -1.7927 C.2 1 LIG1 -0.0384 9 C 6.5486 1.9806 -0.5066 C.2 1 LIG1 -0.0136 10 C 7.9831 2.2549 -0.5727 C.ar 1 LIG1 -0.0100 11 C 7.4758 0.6569 -3.9346 C.3 1 LIG1 0.0707 12 C 5.7739 2.2581 0.5657 C.2 1 LIG1 -0.0466 13 C 9.8024 1.9172 -2.1646 C.ar 1 LIG1 -0.0184 14 C 8.8575 2.8375 0.3646 C.ar 1 LIG1 -0.0507 15 C 4.8074 0.9458 -2.2432 C.3 1 LIG1 -0.0388 16 C 4.3677 1.9074 0.7955 C.ar 1 LIG1 -0.0244 17 C 10.6918 2.5001 -1.2352 C.ar 1 LIG1 0.1240 18 C 10.2221 2.9572 0.0193 C.ar 1 LIG1 -0.0258 19 C 8.0339 -0.7645 -3.9533 C.2 1 LIG1 0.3091 20 C 3.4357 2.9254 1.0902 C.ar 1 LIG1 -0.0535 21 C 3.9445 0.5596 0.7841 C.ar 1 LIG1 -0.0535 22 C 1.6738 1.2615 1.3000 C.ar 1 LIG1 0.0386 23 C 2.0859 2.6066 1.3364 C.ar 1 LIG1 -0.0454 24 C 2.5967 0.2336 1.0289 C.ar 1 LIG1 -0.0454 25 C -0.5305 0.6119 -0.1711 C.3 1 LIG1 0.0163 26 H 8.1024 1.3120 -4.5406 H 1 LIG1 0.0427 27 H 6.5159 0.6207 -4.4459 H 1 LIG1 0.0427 28 H 6.2496 2.7184 1.4188 H 1 LIG1 0.0630 29 H 10.1580 1.5683 -3.1228 H 1 LIG1 0.0652 30 H 8.5033 3.1836 1.3241 H 1 LIG1 0.0625 31 H 4.6999 0.9899 -3.3252 H 1 LIG1 0.0278 32 H 4.6022 -0.0761 -1.9252 H 1 LIG1 0.0278 33 H 4.0423 1.6050 -1.8362 H 1 LIG1 0.0278 34 H 10.9145 3.4002 0.7199 H 1 LIG1 0.0646 35 H 3.7537 3.9575 1.1206 H 1 LIG1 0.0624 36 H 4.6553 -0.2290 0.5837 H 1 LIG1 0.0624 37 H 1.3746 3.3904 1.5518 H 1 LIG1 0.0629 38 H 2.2762 -0.7978 1.0103 H 1 LIG1 0.0629 39 H 7.5366 -2.5258 -3.3409 H 1 LIG1 0.2951 40 H -1.5575 0.9350 -0.3398 H 1 LIG1 0.0368 41 H 0.1223 1.1881 -0.8271 H 1 LIG1 0.0368 42 H -0.4512 -0.4412 -0.4408 H 1 LIG1 0.0368 @BOND 1 1 5 2 2 1 22 1 3 1 25 1 4 2 17 1 5 3 19 1 6 3 39 1 7 4 19 2 8 6 7 1 9 6 8 2 10 6 11 1 11 7 10 ar 12 7 13 ar 13 8 9 1 14 8 15 1 15 9 10 1 16 9 12 2 17 10 14 ar 18 11 19 1 19 11 26 1 20 11 27 1 21 12 16 1 22 12 28 1 23 13 17 ar 24 13 29 1 25 14 18 ar 26 14 30 1 27 15 31 1 28 15 32 1 29 15 33 1 30 16 20 ar 31 16 21 ar 32 17 18 ar 33 18 34 1 34 20 23 ar 35 20 35 1 36 21 24 ar 37 21 36 1 38 22 23 ar 39 22 24 ar 40 23 37 1 41 24 38 1 42 25 40 1 43 25 41 1 44 25 42 1 @MOLECULE SULINDAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1041 0.3025 1.7877 S.O 1 LIG1 0.0507 2 F 11.8973 3.0036 -1.7575 F 1 LIG1 -0.2055 3 O 7.4786 -1.7868 -3.1787 O.3 1 LIG1 -0.4804 4 O 9.3033 -1.0956 -4.3988 O.2 1 LIG1 -0.2507 5 O -0.5090 1.3752 2.6902 O.2 1 LIG1 -0.2524 6 C 7.3329 1.1640 -2.5686 C.2 1 LIG1 -0.0255 7 C 8.4275 1.8478 -1.8843 C.ar 1 LIG1 -0.0106 8 C 6.2278 1.2110 -1.7913 C.2 1 LIG1 -0.0384 9 C 6.5465 1.9240 -0.5510 C.2 1 LIG1 -0.0136 10 C 7.9475 2.3250 -0.6672 C.ar 1 LIG1 -0.0100 11 C 7.5291 0.4905 -3.9189 C.3 1 LIG1 0.0707 12 C 5.7693 2.1920 0.5220 C.2 1 LIG1 -0.0466 13 C 9.7604 2.0626 -2.2805 C.ar 1 LIG1 -0.0184 14 C 8.7810 3.0403 0.2138 C.ar 1 LIG1 -0.0507 15 C 4.8774 0.6322 -2.1831 C.3 1 LIG1 -0.0388 16 C 4.4066 1.7274 0.8055 C.ar 1 LIG1 -0.0244 17 C 10.6087 2.7791 -1.4078 C.ar 1 LIG1 0.1240 18 C 10.1218 3.2646 -0.1705 C.ar 1 LIG1 -0.0258 19 C 8.2174 -0.8719 -3.8695 C.2 1 LIG1 0.3091 20 C 3.3893 2.6708 1.0638 C.ar 1 LIG1 -0.0535 21 C 4.1111 0.3480 0.8817 C.ar 1 LIG1 -0.0535 22 C 1.7952 0.8662 1.4120 C.ar 1 LIG1 0.0386 23 C 2.0804 2.2440 1.3608 C.ar 1 LIG1 -0.0454 24 C 2.8044 -0.0860 1.1779 C.ar 1 LIG1 -0.0454 25 C -0.5695 0.5788 0.0816 C.3 1 LIG1 0.0163 26 H 8.0802 1.1636 -4.5764 H 1 LIG1 0.0427 27 H 6.5674 0.3354 -4.4038 H 1 LIG1 0.0427 28 H 6.2157 2.7440 1.3356 H 1 LIG1 0.0630 29 H 10.1292 1.6917 -3.2254 H 1 LIG1 0.0652 30 H 8.4139 3.4087 1.1601 H 1 LIG1 0.0625 31 H 4.7460 0.6024 -3.2630 H 1 LIG1 0.0278 32 H 4.7746 -0.3838 -1.8026 H 1 LIG1 0.0278 33 H 4.0619 1.2409 -1.7959 H 1 LIG1 0.0278 34 H 10.7826 3.8103 0.4866 H 1 LIG1 0.0646 35 H 3.6096 3.7278 1.0273 H 1 LIG1 0.0624 36 H 4.8887 -0.3819 0.7094 H 1 LIG1 0.0624 37 H 1.3029 2.9700 1.5485 H 1 LIG1 0.0629 38 H 2.5819 -1.1418 1.2261 H 1 LIG1 0.0629 39 H 7.8990 -2.6322 -3.1454 H 1 LIG1 0.2951 40 H -1.0340 1.5626 0.0152 H 1 LIG1 0.0368 41 H 0.2188 0.5157 -0.6689 H 1 LIG1 0.0368 42 H -1.3225 -0.1747 -0.1484 H 1 LIG1 0.0368 @BOND 1 1 5 2 2 1 22 1 3 1 25 1 4 2 17 1 5 3 19 1 6 3 39 1 7 4 19 2 8 6 7 1 9 6 8 2 10 6 11 1 11 7 10 ar 12 7 13 ar 13 8 9 1 14 8 15 1 15 9 10 1 16 9 12 2 17 10 14 ar 18 11 19 1 19 11 26 1 20 11 27 1 21 12 16 1 22 12 28 1 23 13 17 ar 24 13 29 1 25 14 18 ar 26 14 30 1 27 15 31 1 28 15 32 1 29 15 33 1 30 16 20 ar 31 16 21 ar 32 17 18 ar 33 18 34 1 34 20 23 ar 35 20 35 1 36 21 24 ar 37 21 36 1 38 22 23 ar 39 22 24 ar 40 23 37 1 41 24 38 1 42 25 40 1 43 25 41 1 44 25 42 1 @MOLECULE METOPROLOL 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1302 0.7639 1.2553 O.3 1 LIG1 -0.4894 2 O -3.1877 0.6124 -0.1810 O.3 1 LIG1 -0.3872 3 O 7.0841 4.3582 0.8282 O.3 1 LIG1 -0.3826 4 N -2.4547 -2.3442 0.3441 N.3 1 LIG1 -0.3112 5 C -2.0578 0.0996 0.4964 C.3 1 LIG1 0.1015 6 C -1.6506 -1.2308 -0.1630 C.3 1 LIG1 0.0254 7 C -2.0547 -3.6741 -0.1230 C.3 1 LIG1 0.0021 8 C -0.9444 1.1555 0.4109 C.3 1 LIG1 0.1166 9 C -2.8664 -4.7428 0.6207 C.3 1 LIG1 -0.0499 10 C -2.2145 -3.8243 -1.6461 C.3 1 LIG1 -0.0499 11 C 1.2439 1.5740 1.3149 C.ar 1 LIG1 0.1206 12 C 3.6107 3.1214 1.5568 C.ar 1 LIG1 -0.0450 13 C 4.8780 3.9455 1.6837 C.3 1 LIG1 -0.0042 14 C 2.2975 1.1513 2.1509 C.ar 1 LIG1 -0.0197 15 C 1.3882 2.7875 0.5959 C.ar 1 LIG1 -0.0197 16 C 3.4734 1.9159 2.2733 C.ar 1 LIG1 -0.0550 17 C 2.5641 3.5532 0.7177 C.ar 1 LIG1 -0.0550 18 C 5.9352 3.5478 0.6470 C.3 1 LIG1 0.0513 19 C 8.1146 4.0530 -0.0952 C.3 1 LIG1 0.0365 20 H -2.3185 -0.0541 1.5447 H 1 LIG1 0.0640 21 H -1.7220 -1.1469 -1.2475 H 1 LIG1 0.0450 22 H -0.6020 -1.4295 0.0616 H 1 LIG1 0.0450 23 H -1.0043 -3.8337 0.1241 H 1 LIG1 0.0455 24 H -2.4594 -2.3264 1.3589 H 1 LIG1 0.1223 25 H -1.3283 2.1215 0.7441 H 1 LIG1 0.0723 26 H -0.6076 1.2623 -0.6219 H 1 LIG1 0.0723 27 H -2.5606 -5.7459 0.3222 H 1 LIG1 0.0245 28 H -2.7258 -4.6660 1.6993 H 1 LIG1 0.0245 29 H -3.9332 -4.6460 0.4154 H 1 LIG1 0.0245 30 H -1.9846 -4.8421 -1.9621 H 1 LIG1 0.0245 31 H -3.2349 -3.6034 -1.9616 H 1 LIG1 0.0245 32 H -1.5424 -3.1645 -2.1941 H 1 LIG1 0.0245 33 H 4.6305 5.0022 1.5745 H 1 LIG1 0.0335 34 H 5.2824 3.8281 2.6898 H 1 LIG1 0.0335 35 H -3.4762 1.3951 0.2628 H 1 LIG1 0.2100 36 H 4.2696 1.5730 2.9178 H 1 LIG1 0.0621 37 H 2.6603 4.4747 0.1621 H 1 LIG1 0.0621 38 H 2.2029 0.2288 2.7047 H 1 LIG1 0.0654 39 H 0.6108 3.1542 -0.0567 H 1 LIG1 0.0654 40 H 6.1983 2.4952 0.7642 H 1 LIG1 0.0563 41 H 5.5402 3.6801 -0.3616 H 1 LIG1 0.0563 42 H 8.9722 4.7010 0.0855 H 1 LIG1 0.0523 43 H 8.4460 3.0191 0.0107 H 1 LIG1 0.0523 44 H 7.7838 4.2114 -1.1224 H 1 LIG1 0.0523 @BOND 1 1 8 1 2 1 11 1 3 2 5 1 4 2 35 1 5 3 18 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 24 1 10 5 6 1 11 5 8 1 12 5 20 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 14 ar 27 11 15 ar 28 12 13 1 29 12 16 ar 30 12 17 ar 31 13 18 1 32 13 33 1 33 13 34 1 34 14 16 ar 35 14 38 1 36 15 17 ar 37 15 39 1 38 16 36 1 39 17 37 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE METOPROLOL 44 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5015 0.4335 0.6959 O.3 1 LIG1 -0.4894 2 O -1.7925 -1.2866 2.9034 O.3 1 LIG1 -0.3872 3 O 7.0405 4.7574 0.6477 O.3 1 LIG1 -0.3826 4 N -2.7555 -2.0904 0.0979 N.3 1 LIG1 -0.3112 5 C -1.3412 -0.7838 1.6617 C.3 1 LIG1 0.1015 6 C -1.3990 -1.9158 0.6204 C.3 1 LIG1 0.0254 7 C -2.9271 -3.1999 -0.8439 C.3 1 LIG1 0.0021 8 C 0.0874 -0.2564 1.8682 C.3 1 LIG1 0.1166 9 C -4.4177 -3.3727 -1.1636 C.3 1 LIG1 -0.0499 10 C -2.1094 -2.9992 -2.1321 C.3 1 LIG1 -0.0499 11 C 1.7686 0.9754 0.6691 C.ar 1 LIG1 0.1206 12 C 4.3427 2.1489 0.4419 C.ar 1 LIG1 -0.0450 13 C 5.7169 2.7799 0.3208 C.3 1 LIG1 -0.0042 14 C 2.1557 1.6371 -0.5140 C.ar 1 LIG1 -0.0197 15 C 2.6890 0.9076 1.7454 C.ar 1 LIG1 -0.0197 16 C 3.4317 2.2207 -0.6306 C.ar 1 LIG1 -0.0550 17 C 3.9658 1.4911 1.6299 C.ar 1 LIG1 -0.0550 18 C 5.7287 4.2393 0.7904 C.3 1 LIG1 0.0513 19 C 7.1384 6.1088 1.0619 C.3 1 LIG1 0.0365 20 H -1.9833 0.0467 1.3641 H 1 LIG1 0.0640 21 H -0.7280 -1.6648 -0.2007 H 1 LIG1 0.0450 22 H -1.0245 -2.8456 1.0510 H 1 LIG1 0.0450 23 H -2.5881 -4.1215 -0.3687 H 1 LIG1 0.0455 24 H -3.4064 -2.2024 0.8679 H 1 LIG1 0.1223 25 H 0.7638 -1.0837 2.0903 H 1 LIG1 0.0723 26 H 0.1043 0.4321 2.7151 H 1 LIG1 0.0723 27 H -4.5801 -4.2193 -1.8312 H 1 LIG1 0.0245 28 H -4.9974 -3.5552 -0.2582 H 1 LIG1 0.0245 29 H -4.8260 -2.4849 -1.6481 H 1 LIG1 0.0245 30 H -2.3139 -3.7945 -2.8493 H 1 LIG1 0.0245 31 H -2.3526 -2.0510 -2.6130 H 1 LIG1 0.0245 32 H -1.0366 -3.0153 -1.9419 H 1 LIG1 0.0245 33 H 6.4313 2.1969 0.9034 H 1 LIG1 0.0335 34 H 6.0477 2.7214 -0.7169 H 1 LIG1 0.0335 35 H -2.6968 -1.5440 2.8135 H 1 LIG1 0.2100 36 H 3.7077 2.7246 -1.5454 H 1 LIG1 0.0621 37 H 4.6556 1.4330 2.4593 H 1 LIG1 0.0621 38 H 1.4651 1.6980 -1.3423 H 1 LIG1 0.0654 39 H 2.4398 0.4143 2.6724 H 1 LIG1 0.0654 40 H 5.0275 4.8298 0.1984 H 1 LIG1 0.0563 41 H 5.4146 4.3004 1.8338 H 1 LIG1 0.0563 42 H 8.1626 6.4584 0.9327 H 1 LIG1 0.0523 43 H 6.4862 6.7516 0.4692 H 1 LIG1 0.0523 44 H 6.8758 6.2189 2.1149 H 1 LIG1 0.0523 @BOND 1 1 8 1 2 1 11 1 3 2 5 1 4 2 35 1 5 3 18 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 24 1 10 5 6 1 11 5 8 1 12 5 20 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 14 ar 27 11 15 ar 28 12 13 1 29 12 16 ar 30 12 17 ar 31 13 18 1 32 13 33 1 33 13 34 1 34 14 16 ar 35 14 38 1 36 15 17 ar 37 15 39 1 38 16 36 1 39 17 37 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE OXAMNIQUINE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8227 0.5821 1.0579 O.3 1 LIG1 -0.3902 2 O 0.3340 -3.1083 0.3244 O.co2 1 LIG1 -0.5760 3 O 0.8202 -1.6850 -1.2350 O.2 1 LIG1 0.0415 4 N -4.7687 -2.4847 0.2002 N.pl3 1 LIG1 -0.3394 5 N -8.4884 -2.4032 0.0600 N.3 1 LIG1 -0.3120 6 N 0.0835 -2.1193 -0.3562 N.pl3 1 LIG1 0.0800 7 C -6.0871 -1.8755 0.0735 C.3 1 LIG1 0.0334 8 C -6.1670 -0.6020 0.9370 C.3 1 LIG1 -0.0294 9 C -5.0909 0.4083 0.5183 C.3 1 LIG1 -0.0242 10 C -7.1732 -2.9028 0.4379 C.3 1 LIG1 0.0145 11 C -3.7401 -0.2523 0.2964 C.ar 1 LIG1 -0.0257 12 C -3.6391 -1.6549 0.1421 C.ar 1 LIG1 0.0371 13 C -2.5789 0.5427 0.2406 C.ar 1 LIG1 -0.0450 14 C -9.5569 -3.3097 0.4628 C.3 1 LIG1 0.0020 15 C -2.3747 -2.2390 -0.0629 C.ar 1 LIG1 0.0370 16 C -1.3096 -0.0394 0.0342 C.ar 1 LIG1 0.0551 17 C -1.2066 -1.4479 -0.1281 C.ar 1 LIG1 0.2802 18 C -10.8705 -2.5163 0.4570 C.3 1 LIG1 -0.0499 19 C -9.6345 -4.5226 -0.4806 C.3 1 LIG1 -0.0499 20 C -0.0900 0.8722 0.0203 C.3 1 LIG1 0.0756 21 H -6.2097 -1.6009 -0.9755 H 1 LIG1 0.0510 22 H -7.1502 -0.1354 0.8727 H 1 LIG1 0.0287 23 H -6.0205 -0.8720 1.9840 H 1 LIG1 0.0287 24 H -5.3838 0.8898 -0.4152 H 1 LIG1 0.0314 25 H -5.0027 1.1957 1.2677 H 1 LIG1 0.0314 26 H -6.9792 -3.8375 -0.0879 H 1 LIG1 0.0442 27 H -7.1427 -3.1189 1.5069 H 1 LIG1 0.0442 28 H -4.6690 -3.4631 -0.0294 H 1 LIG1 0.1464 29 H -8.6322 -1.5085 0.5060 H 1 LIG1 0.1222 30 H -2.6665 1.6122 0.3658 H 1 LIG1 0.0626 31 H -9.3748 -3.6513 1.4829 H 1 LIG1 0.0455 32 H -2.2969 -3.3104 -0.1802 H 1 LIG1 0.0704 33 H -11.7050 -3.1420 0.7746 H 1 LIG1 0.0245 34 H -10.8231 -1.6661 1.1385 H 1 LIG1 0.0245 35 H -11.1031 -2.1349 -0.5381 H 1 LIG1 0.0245 36 H -10.4814 -5.1591 -0.2228 H 1 LIG1 0.0245 37 H -9.7602 -4.2118 -1.5184 H 1 LIG1 0.0245 38 H -8.7415 -5.1443 -0.4230 H 1 LIG1 0.0245 39 H 0.4149 0.8045 -0.9430 H 1 LIG1 0.0609 40 H -0.3982 1.9128 0.1262 H 1 LIG1 0.0609 41 H 1.5549 1.1760 0.9901 H 1 LIG1 0.2099 @BOND 1 1 20 1 2 1 41 1 3 2 6 1 4 3 6 2 5 4 7 1 6 4 12 1 7 4 28 1 8 5 10 1 9 5 14 1 10 5 29 1 11 6 17 1 12 7 8 1 13 7 10 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 12 ar 24 11 13 ar 25 12 15 ar 26 13 16 ar 27 13 30 1 28 14 18 1 29 14 19 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 17 ar 34 16 20 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE OXAMNIQUINE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6599 0.7602 1.2610 O.3 1 LIG1 -0.3902 2 O 0.2727 -3.0108 1.0983 O.co2 1 LIG1 -0.5760 3 O 1.0028 -1.8605 -0.5861 O.2 1 LIG1 0.0415 4 N -4.7450 -2.5266 0.0788 N.pl3 1 LIG1 -0.3394 5 N -8.4408 -2.4624 0.5200 N.3 1 LIG1 -0.3120 6 N 0.1362 -2.1561 0.2294 N.pl3 1 LIG1 0.0800 7 C -6.0507 -1.9250 0.3212 C.3 1 LIG1 0.0334 8 C -6.2007 -0.6334 -0.5047 C.3 1 LIG1 -0.0294 9 C -5.0978 0.3719 -0.1484 C.3 1 LIG1 -0.0242 10 C -7.1614 -2.9454 0.0176 C.3 1 LIG1 0.0145 11 C -3.7324 -0.2882 -0.0477 C.ar 1 LIG1 -0.0257 12 C -3.6163 -1.6935 0.0674 C.ar 1 LIG1 0.0371 13 C -2.5726 0.5107 -0.0561 C.ar 1 LIG1 -0.0450 14 C -9.5162 -3.4211 0.2967 C.3 1 LIG1 0.0020 15 C -2.3383 -2.2769 0.1584 C.ar 1 LIG1 0.0370 16 C -1.2898 -0.0704 0.0404 C.ar 1 LIG1 0.0551 17 C -1.1702 -1.4835 0.1389 C.ar 1 LIG1 0.2802 18 C -10.6679 -3.0629 1.2456 C.3 1 LIG1 -0.0499 19 C -9.9758 -3.3956 -1.1713 C.3 1 LIG1 -0.0499 20 C -0.0782 0.8517 0.0607 C.3 1 LIG1 0.0756 21 H -6.0905 -1.6736 1.3823 H 1 LIG1 0.0510 22 H -6.1360 -0.8798 -1.5656 H 1 LIG1 0.0287 23 H -7.1783 -0.1749 -0.3536 H 1 LIG1 0.0287 24 H -5.0704 1.1761 -0.8843 H 1 LIG1 0.0314 25 H -5.3183 0.8310 0.8158 H 1 LIG1 0.0314 26 H -7.2082 -3.1368 -1.0543 H 1 LIG1 0.0442 27 H -6.9326 -3.8934 0.5066 H 1 LIG1 0.0442 28 H -4.6255 -3.5102 0.2741 H 1 LIG1 0.1464 29 H -8.3536 -2.2870 1.5109 H 1 LIG1 0.1222 30 H -2.6731 1.5838 -0.1298 H 1 LIG1 0.0626 31 H -9.1671 -4.4224 0.5536 H 1 LIG1 0.0455 32 H -2.2487 -3.3509 0.2371 H 1 LIG1 0.0704 33 H -11.4954 -3.7643 1.1360 H 1 LIG1 0.0245 34 H -10.3482 -3.0968 2.2878 H 1 LIG1 0.0245 35 H -11.0540 -2.0623 1.0464 H 1 LIG1 0.0245 36 H -10.8278 -4.0592 -1.3212 H 1 LIG1 0.0245 37 H -10.2815 -2.3936 -1.4747 H 1 LIG1 0.0245 38 H -9.1921 -3.7263 -1.8522 H 1 LIG1 0.0245 39 H 0.5705 0.6335 -0.7872 H 1 LIG1 0.0609 40 H -0.3937 1.8884 -0.0605 H 1 LIG1 0.0609 41 H 1.3967 1.3498 1.2074 H 1 LIG1 0.2099 @BOND 1 1 20 1 2 1 41 1 3 2 6 1 4 3 6 2 5 4 7 1 6 4 12 1 7 4 28 1 8 5 10 1 9 5 14 1 10 5 29 1 11 6 17 1 12 7 8 1 13 7 10 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 12 ar 24 11 13 ar 25 12 15 ar 26 13 16 ar 27 13 30 1 28 14 18 1 29 14 19 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 17 ar 34 16 20 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE TIMOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1947 1.4747 0.2005 C.ar 1 LIG1 0.1942 2 C 0.7809 0.1860 0.4872 C.ar 1 LIG1 0.2652 3 N 1.0689 2.4187 -0.0750 N.ar 1 LIG1 -0.1717 4 N 2.0985 0.1660 0.4394 N.ar 1 LIG1 -0.1530 5 S 2.5745 1.7120 0.0375 S.2 1 LIG1 0.1206 6 N -1.1961 1.7751 0.1808 N.pl3 1 LIG1 -0.3060 7 O 0.1116 -0.9606 0.7861 O.3 1 LIG1 -0.4710 8 N -2.0961 -4.5531 0.0518 N.3 1 LIG1 -0.3088 9 C -3.3886 -4.5941 -0.6522 C.3 1 LIG1 0.0108 10 O -3.2115 1.0614 -1.6617 O.3 1 LIG1 -0.3767 11 C -0.1573 -3.3597 1.0445 C.3 1 LIG1 0.1016 12 C 0.8165 -2.2011 0.7673 C.3 1 LIG1 0.1183 13 C -1.4781 -3.2397 0.2631 C.3 1 LIG1 0.0256 14 C -1.7159 2.7541 -0.7703 C.3 1 LIG1 0.0372 15 C -2.2254 0.8039 0.5319 C.3 1 LIG1 0.0372 16 O -0.4181 -3.3974 2.4333 O.3 1 LIG1 -0.3872 17 C -2.7163 0.0908 -0.7411 C.3 1 LIG1 0.0634 18 C -2.2245 2.0245 -2.0286 C.3 1 LIG1 0.0634 19 C -3.7884 -6.0718 -0.8047 C.3 1 LIG1 -0.0473 20 C -4.4750 -3.8636 0.1625 C.3 1 LIG1 -0.0473 21 C -3.2741 -3.9623 -2.0549 C.3 1 LIG1 -0.0473 22 H -1.4357 -5.1720 -0.4073 H 1 LIG1 0.1225 23 H 0.3492 -4.2894 0.7810 H 1 LIG1 0.0640 24 H 1.2568 -2.3401 -0.2217 H 1 LIG1 0.0724 25 H 1.6327 -2.2089 1.4923 H 1 LIG1 0.0724 26 H -2.1517 -2.5551 0.7778 H 1 LIG1 0.0451 27 H -1.2571 -2.7916 -0.7052 H 1 LIG1 0.0451 28 H -2.5351 3.3004 -0.3014 H 1 LIG1 0.0487 29 H -0.9703 3.5004 -1.0433 H 1 LIG1 0.0487 30 H -1.8871 0.0993 1.2884 H 1 LIG1 0.0487 31 H -3.0593 1.3378 0.9892 H 1 LIG1 0.0487 32 H 0.4001 -3.5139 2.8913 H 1 LIG1 0.2100 33 H -3.5171 -0.6069 -0.4986 H 1 LIG1 0.0575 34 H -1.9142 -0.4872 -1.2022 H 1 LIG1 0.0575 35 H -1.4021 1.5339 -2.5518 H 1 LIG1 0.0575 36 H -2.6664 2.7371 -2.7249 H 1 LIG1 0.0575 37 H -4.7463 -6.1748 -1.3159 H 1 LIG1 0.0247 38 H -3.0489 -6.6282 -1.3821 H 1 LIG1 0.0247 39 H -3.8826 -6.5603 0.1661 H 1 LIG1 0.0247 40 H -5.4565 -3.9828 -0.2976 H 1 LIG1 0.0247 41 H -4.5405 -4.2565 1.1778 H 1 LIG1 0.0247 42 H -4.2884 -2.7927 0.2340 H 1 LIG1 0.0247 43 H -4.1978 -4.0934 -2.6196 H 1 LIG1 0.0247 44 H -3.0843 -2.8898 -2.0086 H 1 LIG1 0.0247 45 H -2.4705 -4.4185 -2.6341 H 1 LIG1 0.0247 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 1 4 2 4 ar 5 2 7 1 6 3 5 ar 7 4 5 ar 8 6 14 1 9 6 15 1 10 7 12 1 11 8 13 1 12 8 9 1 13 8 22 1 14 9 19 1 15 9 20 1 16 9 21 1 17 10 17 1 18 10 18 1 19 11 12 1 20 11 13 1 21 11 16 1 22 11 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 14 18 1 28 14 28 1 29 14 29 1 30 15 17 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 @MOLECULE TIMOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1122 0.7153 -0.6249 C.ar 1 LIG1 0.1942 2 C 0.5588 -0.2369 0.2153 C.ar 1 LIG1 0.2652 3 N 0.6619 1.3068 -1.5083 N.ar 1 LIG1 -0.1717 4 N 1.8515 -0.3554 0.0022 N.ar 1 LIG1 -0.1530 5 S 2.1962 0.6963 -1.2494 S.2 1 LIG1 0.1206 6 N -1.5005 0.9833 -0.5574 N.pl3 1 LIG1 -0.3060 7 O -0.0018 -1.0088 1.1757 O.3 1 LIG1 -0.4710 8 N -2.4777 -4.6541 0.2688 N.3 1 LIG1 -0.3088 9 C -2.5698 -4.0565 -1.0797 C.3 1 LIG1 0.0108 10 O -4.2001 1.7925 -0.3587 O.3 1 LIG1 -0.3767 11 C -0.9937 -3.1380 1.6860 C.3 1 LIG1 0.1016 12 C 0.2040 -2.4100 1.0460 C.3 1 LIG1 0.1183 13 C -1.2504 -4.5372 1.0789 C.3 1 LIG1 0.0256 14 C -2.1669 1.6518 -1.6705 C.3 1 LIG1 0.0372 15 C -2.0929 1.3079 0.7361 C.3 1 LIG1 0.0372 16 O -0.6608 -3.3132 3.0488 O.3 1 LIG1 -0.3872 17 C -3.6111 1.0609 0.7115 C.3 1 LIG1 0.0634 18 C -3.6825 1.3910 -1.6229 C.3 1 LIG1 0.0634 19 C -3.8660 -4.5925 -1.7144 C.3 1 LIG1 -0.0473 20 C -2.6738 -2.5190 -1.0323 C.3 1 LIG1 -0.0473 21 C -1.3837 -4.4901 -1.9647 C.3 1 LIG1 -0.0473 22 H -2.7257 -5.6360 0.1995 H 1 LIG1 0.1225 23 H -1.8979 -2.5301 1.6381 H 1 LIG1 0.0640 24 H 0.2778 -2.6730 -0.0091 H 1 LIG1 0.0724 25 H 1.1519 -2.7054 1.4996 H 1 LIG1 0.0724 26 H -0.3791 -4.8914 0.5283 H 1 LIG1 0.0451 27 H -1.3520 -5.2467 1.9013 H 1 LIG1 0.0451 28 H -1.9660 2.7226 -1.6173 H 1 LIG1 0.0487 29 H -1.7666 1.2941 -2.6199 H 1 LIG1 0.0487 30 H -1.6441 0.7272 1.5400 H 1 LIG1 0.0487 31 H -1.8916 2.3566 0.9581 H 1 LIG1 0.0487 32 H -0.5174 -2.4609 3.4316 H 1 LIG1 0.2100 33 H -4.0588 1.3853 1.6509 H 1 LIG1 0.0575 34 H -3.8310 -0.0021 0.6059 H 1 LIG1 0.0575 35 H -3.9012 0.3365 -1.7986 H 1 LIG1 0.0575 36 H -4.1854 1.9553 -2.4082 H 1 LIG1 0.0575 37 H -4.0087 -4.2028 -2.7230 H 1 LIG1 0.0247 38 H -3.8563 -5.6809 -1.7857 H 1 LIG1 0.0247 39 H -4.7423 -4.3101 -1.1291 H 1 LIG1 0.0247 40 H -2.9264 -2.1144 -2.0129 H 1 LIG1 0.0247 41 H -3.4517 -2.1960 -0.3403 H 1 LIG1 0.0247 42 H -1.7458 -2.0384 -0.7404 H 1 LIG1 0.0247 43 H -1.5131 -4.1419 -2.9900 H 1 LIG1 0.0247 44 H -0.4347 -4.0881 -1.6146 H 1 LIG1 0.0247 45 H -1.2891 -5.5761 -1.9995 H 1 LIG1 0.0247 @BOND 1 1 2 ar 2 1 3 ar 3 1 6 1 4 2 4 ar 5 2 7 1 6 3 5 ar 7 4 5 ar 8 6 14 1 9 6 15 1 10 7 12 1 11 8 13 1 12 8 9 1 13 8 22 1 14 9 19 1 15 9 20 1 16 9 21 1 17 10 17 1 18 10 18 1 19 11 12 1 20 11 13 1 21 11 16 1 22 11 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 14 18 1 28 14 28 1 29 14 29 1 30 15 17 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 @MOLECULE GUANADREL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0803 1.4962 1.4145 O.3 1 LIG1 -0.3399 2 O 1.6754 0.3360 0.5619 O.3 1 LIG1 -0.3459 3 N 1.7516 4.7078 1.3289 N.pl3 1 LIG1 -0.1111 4 N 2.0596 4.8626 -1.0310 N.pl3 1 LIG1 -0.2893 5 N 3.4348 6.0185 0.4154 N.pl3 1 LIG1 -0.2893 6 C 0.3782 0.2325 1.0505 C.3 1 LIG1 0.1707 7 C 0.4005 -0.6868 2.2904 C.3 1 LIG1 0.0014 8 C -0.5256 -0.3336 -0.0660 C.3 1 LIG1 0.0014 9 C -1.0337 -0.9179 2.7995 C.3 1 LIG1 -0.0482 10 C -1.9463 -0.5711 0.4771 C.3 1 LIG1 -0.0482 11 C -1.9267 -1.5059 1.6962 C.3 1 LIG1 -0.0527 12 C 1.0479 2.3430 1.4282 C.3 1 LIG1 0.1191 13 C 1.8915 1.7086 0.3274 C.3 1 LIG1 0.0803 14 C 0.6222 3.8016 1.1839 C.3 1 LIG1 0.1330 15 C 2.3658 5.1604 0.2840 C.cat 1 LIG1 0.3766 16 H 0.8627 -1.6356 2.0150 H 1 LIG1 0.0317 17 H 1.0207 -0.2332 3.0640 H 1 LIG1 0.0317 18 H -0.5412 0.3633 -0.9045 H 1 LIG1 0.0317 19 H -0.0950 -1.2693 -0.4250 H 1 LIG1 0.0317 20 H -1.0141 -1.5929 3.6554 H 1 LIG1 0.0267 21 H -1.4578 0.0205 3.1590 H 1 LIG1 0.0267 22 H -2.4064 0.3803 0.7471 H 1 LIG1 0.0267 23 H -2.5706 -1.0015 -0.3063 H 1 LIG1 0.0267 24 H -1.5605 -2.4914 1.4051 H 1 LIG1 0.0265 25 H -2.9399 -1.6479 2.0731 H 1 LIG1 0.0265 26 H 1.5475 2.2394 2.3932 H 1 LIG1 0.0653 27 H 2.9471 1.9740 0.3873 H 1 LIG1 0.0588 28 H 1.5172 1.9710 -0.6632 H 1 LIG1 0.0588 29 H 0.1061 3.8953 0.2270 H 1 LIG1 0.0720 30 H -0.1248 4.0721 1.9304 H 1 LIG1 0.0720 31 H 2.5609 5.2366 -1.8233 H 1 LIG1 0.2546 32 H 1.2985 4.2565 -1.3001 H 1 LIG1 0.2546 33 H 3.9510 6.4027 -0.3620 H 1 LIG1 0.2546 34 H 3.7807 6.3306 1.3113 H 1 LIG1 0.2546 @BOND 1 1 6 1 2 1 12 1 3 2 6 1 4 2 13 1 5 3 14 1 6 3 15 2 7 4 15 1 8 4 31 1 9 4 32 1 10 5 15 1 11 5 33 1 12 5 34 1 13 6 7 1 14 6 8 1 15 7 9 1 16 7 16 1 17 7 17 1 18 8 10 1 19 8 18 1 20 8 19 1 21 9 11 1 22 9 20 1 23 9 21 1 24 10 11 1 25 10 22 1 26 10 23 1 27 11 24 1 28 11 25 1 29 12 13 1 30 12 14 1 31 12 26 1 32 13 27 1 33 13 28 1 34 14 29 1 35 14 30 1 @MOLECULE GUANADREL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2051 1.4402 1.4259 O.3 1 LIG1 -0.3399 2 O 1.3705 0.1566 -0.0416 O.3 1 LIG1 -0.3459 3 N 2.5995 4.2409 1.0321 N.pl3 1 LIG1 -0.1111 4 N 0.8567 5.5641 0.0912 N.pl3 1 LIG1 -0.2893 5 N 3.0713 6.0652 -0.3256 N.pl3 1 LIG1 -0.2893 6 C 0.2608 0.1998 0.7949 C.3 1 LIG1 0.1707 7 C 0.4040 -0.9070 1.8618 C.3 1 LIG1 0.0014 8 C -1.0033 0.0022 -0.0689 C.3 1 LIG1 0.0014 9 C -0.8633 -0.9643 2.7338 C.3 1 LIG1 -0.0482 10 C -2.2499 -0.0670 0.8314 C.3 1 LIG1 -0.0482 11 C -2.1188 -1.1857 1.8763 C.3 1 LIG1 -0.0527 12 C 1.1247 2.2716 0.7535 C.3 1 LIG1 0.1191 13 C 2.1756 1.2537 0.3252 C.3 1 LIG1 0.0803 14 C 1.6372 3.3760 1.6964 C.3 1 LIG1 0.1330 15 C 2.1804 5.2303 0.3117 C.cat 1 LIG1 0.3766 16 H 0.5618 -1.8614 1.3580 H 1 LIG1 0.0317 17 H 1.2864 -0.7078 2.4708 H 1 LIG1 0.0317 18 H -1.0829 0.8222 -0.7833 H 1 LIG1 0.0317 19 H -0.8964 -0.9206 -0.6405 H 1 LIG1 0.0317 20 H -0.7697 -1.7691 3.4633 H 1 LIG1 0.0267 21 H -0.9639 -0.0417 3.3069 H 1 LIG1 0.0267 22 H -2.4034 0.8906 1.3306 H 1 LIG1 0.0267 23 H -3.1351 -0.2382 0.2185 H 1 LIG1 0.0267 24 H -2.0658 -2.1556 1.3801 H 1 LIG1 0.0265 25 H -3.0047 -1.2077 2.5116 H 1 LIG1 0.0265 26 H 0.6301 2.6928 -0.1235 H 1 LIG1 0.0653 27 H 2.8208 0.9711 1.1586 H 1 LIG1 0.0588 28 H 2.7978 1.6004 -0.5000 H 1 LIG1 0.0588 29 H 0.7976 3.9406 2.1063 H 1 LIG1 0.0720 30 H 2.1168 2.9180 2.5619 H 1 LIG1 0.0720 31 H 0.5602 6.3439 -0.4769 H 1 LIG1 0.2546 32 H 0.0825 5.0513 0.4875 H 1 LIG1 0.2546 33 H 2.8000 6.8502 -0.8988 H 1 LIG1 0.2546 34 H 4.0725 5.9509 -0.2614 H 1 LIG1 0.2546 @BOND 1 1 6 1 2 1 12 1 3 2 6 1 4 2 13 1 5 3 14 1 6 3 15 2 7 4 15 1 8 4 31 1 9 4 32 1 10 5 15 1 11 5 33 1 12 5 34 1 13 6 7 1 14 6 8 1 15 7 9 1 16 7 16 1 17 7 17 1 18 8 10 1 19 8 18 1 20 8 19 1 21 9 11 1 22 9 20 1 23 9 21 1 24 10 11 1 25 10 22 1 26 10 23 1 27 11 24 1 28 11 25 1 29 12 13 1 30 12 14 1 31 12 26 1 32 13 27 1 33 13 28 1 34 14 29 1 35 14 30 1 @MOLECULE OXAMNIQUINE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8015 0.3588 -1.0453 O.3 1 LIG1 -0.3902 2 O 0.2873 -3.1573 0.2844 O.co2 1 LIG1 -0.5760 3 O 0.8246 -1.5084 1.5830 O.2 1 LIG1 0.0415 4 N -4.8040 -2.4459 0.4104 N.pl3 1 LIG1 -0.3394 5 N -8.5175 -2.2871 0.6142 N.3 1 LIG1 -0.3120 6 N 0.0634 -2.0678 0.8011 N.pl3 1 LIG1 0.0800 7 C -6.1123 -1.8049 0.4610 C.3 1 LIG1 0.0334 8 C -6.1959 -0.6868 -0.5952 C.3 1 LIG1 -0.0294 9 C -5.1002 0.3623 -0.3657 C.3 1 LIG1 -0.0242 10 C -7.2188 -2.8592 0.2850 C.3 1 LIG1 0.0145 11 C -3.7524 -0.2738 -0.0665 C.ar 1 LIG1 -0.0257 12 C -3.6639 -1.6345 0.3103 C.ar 1 LIG1 0.0371 13 C -2.5813 0.5024 -0.1635 C.ar 1 LIG1 -0.0450 14 C -9.5925 -3.2660 0.5074 C.3 1 LIG1 0.0020 15 C -2.4019 -2.1967 0.5811 C.ar 1 LIG1 0.0370 16 C -1.3144 -0.0576 0.1083 C.ar 1 LIG1 0.0551 17 C -1.2238 -1.4228 0.4938 C.ar 1 LIG1 0.2802 18 C -10.7911 -2.7351 1.3053 C.3 1 LIG1 -0.0499 19 C -9.9672 -3.5085 -0.9651 C.3 1 LIG1 -0.0499 20 C -0.0845 0.8261 -0.0501 C.3 1 LIG1 0.0756 21 H -6.2090 -1.3622 1.4537 H 1 LIG1 0.0510 22 H -6.0749 -1.1245 -1.5873 H 1 LIG1 0.0287 23 H -7.1736 -0.2041 -0.5883 H 1 LIG1 0.0287 24 H -5.0195 1.0173 -1.2338 H 1 LIG1 0.0314 25 H -5.3678 0.9919 0.4834 H 1 LIG1 0.0314 26 H -7.2073 -3.2444 -0.7345 H 1 LIG1 0.0442 27 H -7.0323 -3.7021 0.9522 H 1 LIG1 0.0442 28 H -4.7106 -3.3796 0.7838 H 1 LIG1 0.1464 29 H -8.4846 -1.9330 1.5597 H 1 LIG1 0.1222 30 H -2.6595 1.5388 -0.4583 H 1 LIG1 0.0626 31 H -9.2735 -4.2046 0.9632 H 1 LIG1 0.0455 32 H -2.3336 -3.2362 0.8682 H 1 LIG1 0.0704 33 H -11.6213 -3.4413 1.2774 H 1 LIG1 0.0245 34 H -10.5319 -2.5784 2.3530 H 1 LIG1 0.0245 35 H -11.1503 -1.7865 0.9040 H 1 LIG1 0.0245 36 H -10.8189 -4.1849 -1.0408 H 1 LIG1 0.0245 37 H -10.2402 -2.5779 -1.4641 H 1 LIG1 0.0245 38 H -9.1508 -3.9618 -1.5266 H 1 LIG1 0.0245 39 H -0.3831 1.8404 -0.3167 H 1 LIG1 0.0609 40 H 0.4411 0.9073 0.9010 H 1 LIG1 0.0609 41 H 1.5415 0.9451 -1.0896 H 1 LIG1 0.2099 @BOND 1 1 20 1 2 1 41 1 3 2 6 1 4 3 6 2 5 4 7 1 6 4 12 1 7 4 28 1 8 5 10 1 9 5 14 1 10 5 29 1 11 6 17 1 12 7 8 1 13 7 10 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 12 ar 24 11 13 ar 25 12 15 ar 26 13 16 ar 27 13 30 1 28 14 18 1 29 14 19 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 17 ar 34 16 20 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE OXAMNIQUINE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8136 0.7541 0.8453 O.3 1 LIG1 -0.3902 2 O 0.2586 -3.0675 0.5327 O.co2 1 LIG1 -0.5760 3 O 0.8409 -1.7326 -1.0673 O.2 1 LIG1 0.0415 4 N -4.8031 -2.3876 0.3675 N.pl3 1 LIG1 -0.3394 5 N -8.5221 -2.3108 0.2084 N.3 1 LIG1 -0.3120 6 N 0.0524 -2.1134 -0.2095 N.pl3 1 LIG1 0.0800 7 C -6.1190 -1.7933 0.1659 C.3 1 LIG1 0.0334 8 C -6.1962 -0.4260 0.8721 C.3 1 LIG1 -0.0294 9 C -5.1152 0.5237 0.3396 C.3 1 LIG1 -0.0242 10 C -7.2097 -2.7664 0.6466 C.3 1 LIG1 0.0145 11 C -3.7665 -0.1634 0.2014 C.ar 1 LIG1 -0.0257 12 C -3.6704 -1.5742 0.2146 C.ar 1 LIG1 0.0371 13 C -2.6022 0.6147 0.0542 C.ar 1 LIG1 -0.0450 14 C -9.5949 -3.1595 0.7128 C.3 1 LIG1 0.0020 15 C -2.4077 -2.1822 0.0838 C.ar 1 LIG1 0.0370 16 C -1.3334 0.0097 -0.0783 C.ar 1 LIG1 0.0551 17 C -1.2347 -1.4098 -0.0710 C.ar 1 LIG1 0.2802 18 C -10.9056 -2.3679 0.6091 C.3 1 LIG1 -0.0499 19 C -9.6747 -4.4756 -0.0801 C.3 1 LIG1 -0.0499 20 C -0.1170 0.9195 -0.2042 C.3 1 LIG1 0.0756 21 H -6.2382 -1.6446 -0.9086 H 1 LIG1 0.0510 22 H -7.1774 0.0330 0.7500 H 1 LIG1 0.0287 23 H -6.0533 -0.5704 1.9441 H 1 LIG1 0.0287 24 H -5.4040 0.8922 -0.6452 H 1 LIG1 0.0314 25 H -5.0258 1.3941 0.9906 H 1 LIG1 0.0314 26 H -7.0179 -3.7576 0.2360 H 1 LIG1 0.0442 27 H -7.1826 -2.8542 1.7338 H 1 LIG1 0.0442 28 H -4.7066 -3.3867 0.2557 H 1 LIG1 0.1464 29 H -8.6637 -1.3690 0.5445 H 1 LIG1 0.1222 30 H -2.6878 1.6917 0.0499 H 1 LIG1 0.0626 31 H -9.4166 -3.3781 1.7668 H 1 LIG1 0.0455 32 H -2.3361 -3.2604 0.0949 H 1 LIG1 0.0704 33 H -11.7432 -2.9486 0.9963 H 1 LIG1 0.0245 34 H -10.8568 -1.4430 1.1849 H 1 LIG1 0.0245 35 H -11.1344 -2.1066 -0.4250 H 1 LIG1 0.0245 36 H -10.5245 -5.0740 0.2490 H 1 LIG1 0.0245 37 H -9.7967 -4.2897 -1.1479 H 1 LIG1 0.0245 38 H -8.7841 -5.0890 0.0534 H 1 LIG1 0.0245 39 H 0.3749 0.7592 -1.1633 H 1 LIG1 0.0609 40 H -0.4325 1.9633 -0.2013 H 1 LIG1 0.0609 41 H 1.2350 -0.0862 0.7472 H 1 LIG1 0.2099 @BOND 1 1 20 1 2 1 41 1 3 2 6 1 4 3 6 2 5 4 7 1 6 4 12 1 7 4 28 1 8 5 10 1 9 5 14 1 10 5 29 1 11 6 17 1 12 7 8 1 13 7 10 1 14 7 21 1 15 8 9 1 16 8 22 1 17 8 23 1 18 9 11 1 19 9 24 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 12 ar 24 11 13 ar 25 12 15 ar 26 13 16 ar 27 13 30 1 28 14 18 1 29 14 19 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 17 ar 34 16 20 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE GUANADREL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6330 1.5825 0.4467 O.3 1 LIG1 -0.3399 2 O 1.2031 0.4842 1.2071 O.3 1 LIG1 -0.3459 3 N 1.3262 4.5478 -0.5757 N.pl3 1 LIG1 -0.1111 4 N 2.1140 5.1965 1.5799 N.pl3 1 LIG1 -0.2893 5 N 3.2193 5.8675 -0.3300 N.pl3 1 LIG1 -0.2893 6 C -0.1698 0.3951 1.0080 C.3 1 LIG1 0.1707 7 C -0.8534 0.1789 2.3754 C.3 1 LIG1 0.0014 8 C -0.4429 -0.7760 0.0400 C.3 1 LIG1 0.0014 9 C -2.3643 -0.0410 2.1793 C.3 1 LIG1 -0.0482 10 C -1.9597 -0.9809 -0.1228 C.3 1 LIG1 -0.0482 11 C -2.6365 -1.2222 1.2352 C.3 1 LIG1 -0.0527 12 C 0.5072 2.2963 0.0222 C.3 1 LIG1 0.1191 13 C 1.5262 1.8483 1.0646 C.3 1 LIG1 0.0803 14 C 0.2087 3.8057 -0.0116 C.3 1 LIG1 0.1330 15 C 2.1603 5.1634 0.1984 C.cat 1 LIG1 0.3766 16 H -0.4031 -0.6887 2.8593 H 1 LIG1 0.0317 17 H -0.6657 1.0439 3.0124 H 1 LIG1 0.0317 18 H 0.0278 -0.5662 -0.9210 H 1 LIG1 0.0317 19 H 0.0208 -1.6780 0.4414 H 1 LIG1 0.0317 20 H -2.8358 -0.2257 3.1447 H 1 LIG1 0.0267 21 H -2.8247 0.8646 1.7819 H 1 LIG1 0.0267 22 H -2.4036 -0.1112 -0.6091 H 1 LIG1 0.0267 23 H -2.1460 -1.8288 -0.7823 H 1 LIG1 0.0267 24 H -2.2653 -2.1473 1.6782 H 1 LIG1 0.0265 25 H -3.7107 -1.3501 1.0987 H 1 LIG1 0.0265 26 H 0.7950 1.9340 -0.9665 H 1 LIG1 0.0653 27 H 1.3737 2.3590 2.0166 H 1 LIG1 0.0588 28 H 2.5589 1.9945 0.7475 H 1 LIG1 0.0588 29 H -0.6609 3.9708 -0.6481 H 1 LIG1 0.0720 30 H -0.0973 4.1582 0.9747 H 1 LIG1 0.0720 31 H 2.7827 5.6898 2.1529 H 1 LIG1 0.2546 32 H 1.3960 4.7391 2.1223 H 1 LIG1 0.2546 33 H 3.9001 6.3660 0.2236 H 1 LIG1 0.2546 34 H 3.3903 5.9381 -1.3227 H 1 LIG1 0.2546 @BOND 1 1 6 1 2 1 12 1 3 2 6 1 4 2 13 1 5 3 14 1 6 3 15 2 7 4 15 1 8 4 31 1 9 4 32 1 10 5 15 1 11 5 33 1 12 5 34 1 13 6 7 1 14 6 8 1 15 7 9 1 16 7 16 1 17 7 17 1 18 8 10 1 19 8 18 1 20 8 19 1 21 9 11 1 22 9 20 1 23 9 21 1 24 10 11 1 25 10 22 1 26 10 23 1 27 11 24 1 28 11 25 1 29 12 13 1 30 12 14 1 31 12 26 1 32 13 27 1 33 13 28 1 34 14 29 1 35 14 30 1 @MOLECULE GUANADREL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3961 1.5718 0.4014 O.3 1 LIG1 -0.3399 2 O 1.1085 0.3944 1.6298 O.3 1 LIG1 -0.3459 3 N 2.1415 4.1416 -0.4283 N.pl3 1 LIG1 -0.1111 4 N 0.8628 5.7539 0.7713 N.pl3 1 LIG1 -0.2893 5 N 3.1174 6.0804 0.3978 N.pl3 1 LIG1 -0.2893 6 C -0.2066 0.4328 1.1802 C.3 1 LIG1 0.1707 7 C -1.1365 0.4877 2.4112 C.3 1 LIG1 0.0014 8 C -0.4702 -0.8213 0.3189 C.3 1 LIG1 0.0014 9 C -2.6073 0.4204 1.9625 C.3 1 LIG1 -0.0482 10 C -1.9510 -0.8708 -0.0987 C.3 1 LIG1 -0.0482 11 C -2.8761 -0.8410 1.1276 C.3 1 LIG1 -0.0527 12 C 0.7323 2.3911 0.6114 C.3 1 LIG1 0.1191 13 C 1.8103 1.3416 0.8574 C.3 1 LIG1 0.0803 14 C 0.9735 3.2947 -0.6121 C.3 1 LIG1 0.1330 15 C 2.0272 5.2596 0.2125 C.cat 1 LIG1 0.3766 16 H -0.9009 -0.3521 3.0662 H 1 LIG1 0.0317 17 H -0.9404 1.4034 2.9699 H 1 LIG1 0.0317 18 H 0.1803 -0.8002 -0.5560 H 1 LIG1 0.0317 19 H -0.2097 -1.7068 0.9001 H 1 LIG1 0.0317 20 H -3.2578 0.4277 2.8374 H 1 LIG1 0.0267 21 H -2.8621 1.3093 1.3839 H 1 LIG1 0.0267 22 H -2.1812 -0.0321 -0.7571 H 1 LIG1 0.0267 23 H -2.1378 -1.7751 -0.6784 H 1 LIG1 0.0267 24 H -2.7179 -1.7323 1.7362 H 1 LIG1 0.0265 25 H -3.9185 -0.8614 0.8084 H 1 LIG1 0.0265 26 H 0.5669 2.9790 1.5159 H 1 LIG1 0.0653 27 H 2.6810 1.7353 1.3820 H 1 LIG1 0.0588 28 H 2.1394 0.8809 -0.0754 H 1 LIG1 0.0588 29 H 1.1264 2.6736 -1.4951 H 1 LIG1 0.0720 30 H 0.0776 3.8788 -0.8310 H 1 LIG1 0.0720 31 H 0.8049 6.6317 1.2662 H 1 LIG1 0.2546 32 H -0.0231 5.2722 0.7227 H 1 LIG1 0.2546 33 H 3.0853 6.9614 0.8889 H 1 LIG1 0.2546 34 H 4.0381 5.8569 0.0485 H 1 LIG1 0.2546 @BOND 1 1 6 1 2 1 12 1 3 2 6 1 4 2 13 1 5 3 14 1 6 3 15 2 7 4 15 1 8 4 31 1 9 4 32 1 10 5 15 1 11 5 33 1 12 5 34 1 13 6 7 1 14 6 8 1 15 7 9 1 16 7 16 1 17 7 17 1 18 8 10 1 19 8 18 1 20 8 19 1 21 9 11 1 22 9 20 1 23 9 21 1 24 10 11 1 25 10 22 1 26 10 23 1 27 11 24 1 28 11 25 1 29 12 13 1 30 12 14 1 31 12 26 1 32 13 27 1 33 13 28 1 34 14 29 1 35 14 30 1 @MOLECULE TEMAZEPAM 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1207 4.0717 5.2818 Cl 1 LIG1 -0.0835 2 O 0.1875 1.4852 -0.0643 O.3 1 LIG1 -0.3636 3 O -1.7020 -1.1264 -0.8521 O.2 1 LIG1 -0.2702 4 N -2.2230 -0.0703 1.0901 N.am 1 LIG1 -0.2701 5 N 0.7836 -0.3721 1.3182 N.2 1 LIG1 -0.2428 6 C -1.9092 0.8962 2.1035 C.ar 1 LIG1 0.0453 7 C -0.6528 0.9312 2.7808 C.ar 1 LIG1 0.0234 8 C 0.4586 -0.0271 2.5052 C.2 1 LIG1 0.0780 9 C 0.0924 0.0907 0.1287 C.3 1 LIG1 0.2248 10 C -1.3634 -0.4162 0.0971 C.2 1 LIG1 0.2709 11 C 1.2294 -0.6115 3.6345 C.ar 1 LIG1 0.0007 12 C -0.4305 1.9303 3.7586 C.ar 1 LIG1 -0.0324 13 C -2.8993 1.8519 2.4416 C.ar 1 LIG1 -0.0383 14 C -3.5914 -0.6031 1.0374 C.3 1 LIG1 0.0084 15 C -1.4239 2.8706 4.0811 C.ar 1 LIG1 0.0417 16 C -2.6620 2.8303 3.4220 C.ar 1 LIG1 -0.0416 17 C 0.5660 -0.9908 4.8240 C.ar 1 LIG1 -0.0526 18 C 2.6253 -0.8113 3.5250 C.ar 1 LIG1 -0.0526 19 C 1.2913 -1.5513 5.8934 C.ar 1 LIG1 -0.0611 20 C 3.3478 -1.3722 4.5962 C.ar 1 LIG1 -0.0611 21 C 2.6817 -1.7410 5.7805 C.ar 1 LIG1 -0.0617 22 H 0.5959 -0.3752 -0.7196 H 1 LIG1 0.0952 23 H 0.5174 1.9844 4.2750 H 1 LIG1 0.0639 24 H -3.8549 1.8565 1.9383 H 1 LIG1 0.0637 25 H -3.6066 -1.6593 0.7628 H 1 LIG1 0.0433 26 H -4.0869 -0.5351 2.0066 H 1 LIG1 0.0433 27 H -4.1885 -0.0528 0.3092 H 1 LIG1 0.0433 28 H -3.4287 3.5523 3.6620 H 1 LIG1 0.0633 29 H -0.5017 -0.8584 4.9250 H 1 LIG1 0.0624 30 H 3.1524 -0.5322 2.6239 H 1 LIG1 0.0624 31 H 0.7797 -1.8378 6.8005 H 1 LIG1 0.0618 32 H 4.4142 -1.5196 4.5088 H 1 LIG1 0.0618 33 H 1.1032 1.7181 -0.0658 H 1 LIG1 0.2125 34 H 3.2368 -2.1713 6.6010 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 33 1 3 2 9 1 4 3 10 2 5 4 6 1 6 4 10 am 7 4 14 1 8 5 8 2 9 5 9 1 10 6 7 ar 11 6 13 ar 12 7 8 1 13 7 12 ar 14 8 11 1 15 9 10 1 16 9 22 1 17 11 17 ar 18 11 18 ar 19 12 15 ar 20 12 23 1 21 13 16 ar 22 13 24 1 23 14 25 1 24 14 26 1 25 14 27 1 26 15 16 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 21 ar 33 19 31 1 34 20 21 ar 35 20 32 1 36 21 34 1 @MOLECULE TEMAZEPAM 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.8016 1.9453 6.2831 Cl 1 LIG1 -0.0835 2 O -2.3235 -1.6832 1.4214 O.3 1 LIG1 -0.3636 3 O -1.0118 -0.2480 -1.2632 O.2 1 LIG1 -0.2702 4 N -1.2870 1.1006 0.5439 N.am 1 LIG1 -0.2701 5 N 0.0193 -1.3412 1.7769 N.2 1 LIG1 -0.2428 6 C -1.6078 1.2662 1.9331 C.ar 1 LIG1 0.0453 7 C -0.9649 0.5284 2.9732 C.ar 1 LIG1 0.0234 8 C 0.0997 -0.4893 2.7256 C.2 1 LIG1 0.0780 9 C -1.0782 -1.3831 0.8285 C.3 1 LIG1 0.2248 10 C -1.1215 -0.1127 -0.0430 C.2 1 LIG1 0.2709 11 C 1.3006 -0.5338 3.6010 C.ar 1 LIG1 0.0007 12 C -1.3579 0.7529 4.3143 C.ar 1 LIG1 -0.0324 13 C -2.6070 2.2102 2.2769 C.ar 1 LIG1 -0.0383 14 C -1.2867 2.2914 -0.3170 C.3 1 LIG1 0.0084 15 C -2.3510 1.6934 4.6370 C.ar 1 LIG1 0.0417 16 C -2.9762 2.4248 3.6157 C.ar 1 LIG1 -0.0416 17 C 1.8962 0.6677 4.0487 C.ar 1 LIG1 -0.0526 18 C 1.8693 -1.7725 3.9785 C.ar 1 LIG1 -0.0526 19 C 3.0381 0.6299 4.8724 C.ar 1 LIG1 -0.0611 20 C 3.0113 -1.8071 4.8023 C.ar 1 LIG1 -0.0611 21 C 3.5951 -0.6067 5.2502 C.ar 1 LIG1 -0.0617 22 H -0.8557 -2.2078 0.1499 H 1 LIG1 0.0952 23 H -0.8947 0.1969 5.1171 H 1 LIG1 0.0639 24 H -3.1175 2.7759 1.5113 H 1 LIG1 0.0637 25 H -0.4976 2.2487 -1.0698 H 1 LIG1 0.0433 26 H -2.2433 2.3925 -0.8313 H 1 LIG1 0.0433 27 H -1.1094 3.2019 0.2565 H 1 LIG1 0.0433 28 H -3.7429 3.1468 3.8561 H 1 LIG1 0.0633 29 H 1.4857 1.6256 3.7629 H 1 LIG1 0.0624 30 H 1.4325 -2.7030 3.6450 H 1 LIG1 0.0624 31 H 3.4883 1.5507 5.2130 H 1 LIG1 0.0618 32 H 3.4398 -2.7557 5.0905 H 1 LIG1 0.0618 33 H -2.6479 -0.8999 1.8389 H 1 LIG1 0.2125 34 H 4.4711 -0.6346 5.8815 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 33 1 3 2 9 1 4 3 10 2 5 4 6 1 6 4 10 am 7 4 14 1 8 5 8 2 9 5 9 1 10 6 7 ar 11 6 13 ar 12 7 8 1 13 7 12 ar 14 8 11 1 15 9 10 1 16 9 22 1 17 11 17 ar 18 11 18 ar 19 12 15 ar 20 12 23 1 21 13 16 ar 22 13 24 1 23 14 25 1 24 14 26 1 25 14 27 1 26 15 16 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 21 ar 33 19 31 1 34 20 21 ar 35 20 32 1 36 21 34 1 @MOLECULE OXPRENOLOL 42 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1797 0.6444 0.4385 O.3 1 LIG1 -0.4857 2 O 0.0130 -1.3704 2.3007 O.3 1 LIG1 -0.3872 3 O 0.6916 3.2572 0.4143 O.3 1 LIG1 -0.4843 4 N -2.2700 -1.8794 0.2609 N.3 1 LIG1 -0.3112 5 C -1.1765 -0.9060 0.2400 C.3 1 LIG1 0.0254 6 C 0.0967 -1.4745 0.8932 C.3 1 LIG1 0.1015 7 C -3.4833 -1.4774 -0.4555 C.3 1 LIG1 0.0021 8 C 1.3801 -0.7636 0.4289 C.3 1 LIG1 0.1168 9 C -4.4690 -2.6527 -0.4914 C.3 1 LIG1 -0.0499 10 C -4.1368 -0.2311 0.1673 C.3 1 LIG1 -0.0499 11 C 2.2051 1.4640 0.0150 C.ar 1 LIG1 0.1620 12 C 1.9459 2.8543 0.0036 C.ar 1 LIG1 0.1624 13 C 3.4745 0.9862 -0.3984 C.ar 1 LIG1 -0.0163 14 C 2.9605 3.7499 -0.4201 C.ar 1 LIG1 -0.0163 15 C 4.4733 1.8837 -0.8172 C.ar 1 LIG1 -0.0581 16 C 4.2164 3.2651 -0.8277 C.ar 1 LIG1 -0.0581 17 C 0.3858 4.6438 0.4047 C.3 1 LIG1 0.1077 18 C -1.0283 4.8686 0.8934 C.2 1 LIG1 -0.0542 19 C -1.9942 5.4682 0.1812 C.2 1 LIG1 -0.0995 20 H -1.4611 0.0248 0.7310 H 1 LIG1 0.0450 21 H -0.9534 -0.6531 -0.7973 H 1 LIG1 0.0450 22 H 0.1972 -2.5333 0.6498 H 1 LIG1 0.0640 23 H -3.2216 -1.2414 -1.4878 H 1 LIG1 0.0455 24 H -1.9415 -2.7704 -0.0969 H 1 LIG1 0.1223 25 H 1.6064 -1.0812 -0.5903 H 1 LIG1 0.0723 26 H 2.2239 -1.0477 1.0601 H 1 LIG1 0.0723 27 H -5.3663 -2.3950 -1.0549 H 1 LIG1 0.0245 28 H -4.0241 -3.5269 -0.9678 H 1 LIG1 0.0245 29 H -4.7796 -2.9418 0.5134 H 1 LIG1 0.0245 30 H -5.0771 0.0047 -0.3317 H 1 LIG1 0.0245 31 H -4.3539 -0.3835 1.2252 H 1 LIG1 0.0245 32 H -3.5026 0.6506 0.0775 H 1 LIG1 0.0245 33 H 0.7913 -1.7496 2.6788 H 1 LIG1 0.2100 34 H 3.7088 -0.0672 -0.4033 H 1 LIG1 0.0655 35 H 2.8007 4.8170 -0.4420 H 1 LIG1 0.0655 36 H 5.4376 1.5113 -1.1302 H 1 LIG1 0.0619 37 H 4.9833 3.9545 -1.1490 H 1 LIG1 0.0619 38 H 1.0633 5.1864 1.0655 H 1 LIG1 0.0742 39 H 0.4912 5.0497 -0.6029 H 1 LIG1 0.0742 40 H -1.2498 4.5120 1.8888 H 1 LIG1 0.0600 41 H -1.8100 5.8371 -0.8173 H 1 LIG1 0.0533 42 H -2.9855 5.5974 0.5901 H 1 LIG1 0.0533 @BOND 1 1 8 1 2 1 11 1 3 2 33 1 4 2 6 1 5 3 12 1 6 3 17 1 7 4 5 1 8 4 7 1 9 4 24 1 10 5 20 1 11 5 21 1 12 5 6 1 13 6 8 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 12 ar 27 11 13 ar 28 12 14 ar 29 13 15 ar 30 13 34 1 31 14 16 ar 32 14 35 1 33 15 16 ar 34 15 36 1 35 16 37 1 36 17 18 1 37 17 38 1 38 17 39 1 39 18 19 2 40 18 40 1 41 19 41 1 42 19 42 1 @MOLECULE OXPRENOLOL 42 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0378 0.8185 0.6196 O.3 1 LIG1 -0.4857 2 O 0.2278 -2.5369 1.7135 O.3 1 LIG1 -0.3872 3 O 0.4902 3.3537 0.0300 O.3 1 LIG1 -0.4843 4 N -2.3937 -1.5741 0.5590 N.3 1 LIG1 -0.3112 5 C -1.0340 -1.2987 0.0954 C.3 1 LIG1 0.0254 6 C -0.0548 -1.2212 1.2790 C.3 1 LIG1 0.1015 7 C -3.3878 -1.7808 -0.4972 C.3 1 LIG1 0.0021 8 C 1.2750 -0.5561 0.8912 C.3 1 LIG1 0.1168 9 C -4.7139 -2.2308 0.1296 C.3 1 LIG1 -0.0499 10 C -3.5869 -0.5211 -1.3587 C.3 1 LIG1 -0.0499 11 C 2.0960 1.6059 0.2153 C.ar 1 LIG1 0.1620 12 C 1.8051 2.9544 -0.0968 C.ar 1 LIG1 0.1624 13 C 3.4287 1.1346 0.1031 C.ar 1 LIG1 -0.0163 14 C 2.8511 3.8146 -0.5176 C.ar 1 LIG1 -0.0163 15 C 4.4582 1.9968 -0.3153 C.ar 1 LIG1 -0.0581 16 C 4.1695 3.3363 -0.6255 C.ar 1 LIG1 -0.0581 17 C 0.1546 4.6973 -0.2845 C.3 1 LIG1 0.1077 18 C -1.3313 4.9192 -0.1054 C.2 1 LIG1 -0.0542 19 C -1.8717 5.8258 0.7228 C.2 1 LIG1 -0.0995 20 H -1.0184 -0.3475 -0.4361 H 1 LIG1 0.0450 21 H -0.7049 -2.0581 -0.6154 H 1 LIG1 0.0450 22 H -0.5005 -0.6665 2.1063 H 1 LIG1 0.0640 23 H -3.0468 -2.5859 -1.1495 H 1 LIG1 0.0455 24 H -2.3742 -2.3843 1.1710 H 1 LIG1 0.1223 25 H 1.7035 -1.0547 0.0198 H 1 LIG1 0.0723 26 H 1.9840 -0.6437 1.7164 H 1 LIG1 0.0723 27 H -5.4620 -2.4324 -0.6376 H 1 LIG1 0.0245 28 H -4.5861 -3.1454 0.7094 H 1 LIG1 0.0245 29 H -5.1183 -1.4673 0.7952 H 1 LIG1 0.0245 30 H -4.3832 -0.6716 -2.0881 H 1 LIG1 0.0245 31 H -3.8585 0.3396 -0.7466 H 1 LIG1 0.0245 32 H -2.6890 -0.2648 -1.9206 H 1 LIG1 0.0245 33 H 0.7907 -2.4890 2.4712 H 1 LIG1 0.2100 34 H 3.6892 0.1131 0.3340 H 1 LIG1 0.0655 35 H 2.6687 4.8492 -0.7646 H 1 LIG1 0.0655 36 H 5.4705 1.6294 -0.3978 H 1 LIG1 0.0619 37 H 4.9599 3.9987 -0.9468 H 1 LIG1 0.0619 38 H 0.7056 5.3870 0.3571 H 1 LIG1 0.0742 39 H 0.4070 4.9186 -1.3225 H 1 LIG1 0.0742 40 H -1.9808 4.2909 -0.6974 H 1 LIG1 0.0600 41 H -1.2541 6.4711 1.3303 H 1 LIG1 0.0533 42 H -2.9434 5.9336 0.8036 H 1 LIG1 0.0533 @BOND 1 1 8 1 2 1 11 1 3 2 33 1 4 2 6 1 5 3 12 1 6 3 17 1 7 4 5 1 8 4 7 1 9 4 24 1 10 5 20 1 11 5 21 1 12 5 6 1 13 6 8 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 12 ar 27 11 13 ar 28 12 14 ar 29 13 15 ar 30 13 34 1 31 14 16 ar 32 14 35 1 33 15 16 ar 34 15 36 1 35 16 37 1 36 17 18 1 37 17 38 1 38 17 39 1 39 18 19 2 40 18 40 1 41 19 41 1 42 19 42 1 @MOLECULE AMINOGLUTETHIMIDE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7853 0.0467 -0.1144 O.2 1 LIG1 -0.2744 2 O 2.1998 3.3353 -0.6243 O.2 1 LIG1 -0.2754 3 N 0.7546 1.6369 -0.3783 N.am 1 LIG1 -0.2557 4 N 0.4101 -5.6451 -2.6716 N.pl3 1 LIG1 -0.3580 5 C 1.4973 -0.7132 0.1703 C.3 1 LIG1 0.0724 6 C 2.8684 -0.2252 -0.3673 C.3 1 LIG1 -0.0267 7 C 1.5902 -0.8800 1.7238 C.3 1 LIG1 -0.0378 8 C 1.1750 -2.0379 -0.5700 C.ar 1 LIG1 -0.0323 9 C 3.1809 1.2400 -0.0357 C.3 1 LIG1 0.0256 10 C 0.4044 0.3620 -0.1198 C.2 1 LIG1 0.2297 11 C 1.9977 2.1493 -0.3758 C.2 1 LIG1 0.2193 12 C 0.3373 -1.4059 2.4552 C.3 1 LIG1 -0.0640 13 C 1.4764 -3.2993 0.0036 C.ar 1 LIG1 -0.0558 14 C 0.6506 -2.0236 -1.8891 C.ar 1 LIG1 -0.0558 15 C 1.2162 -4.4968 -0.6903 C.ar 1 LIG1 -0.0408 16 C 0.3898 -3.2191 -2.5853 C.ar 1 LIG1 -0.0408 17 C 0.6673 -4.4600 -1.9847 C.ar 1 LIG1 0.0246 18 H 3.6699 -0.8667 0.0010 H 1 LIG1 0.0283 19 H 2.8933 -0.3277 -1.4539 H 1 LIG1 0.0283 20 H 2.4361 -1.5194 1.9761 H 1 LIG1 0.0276 21 H 1.8389 0.0807 2.1756 H 1 LIG1 0.0276 22 H 3.4135 1.3548 1.0230 H 1 LIG1 0.0359 23 H 4.0637 1.5677 -0.5861 H 1 LIG1 0.0359 24 H 0.0027 2.2782 -0.5818 H 1 LIG1 0.1575 25 H 0.5560 -1.5685 3.5106 H 1 LIG1 0.0230 26 H -0.4871 -0.6947 2.4094 H 1 LIG1 0.0230 27 H -0.0190 -2.3513 2.0490 H 1 LIG1 0.0230 28 H 1.9149 -3.3792 0.9853 H 1 LIG1 0.0621 29 H 0.4439 -1.0897 -2.3904 H 1 LIG1 0.0621 30 H 1.4470 -5.4436 -0.2240 H 1 LIG1 0.0636 31 H -0.0184 -3.1765 -3.5846 H 1 LIG1 0.0636 32 H -0.0499 -5.6405 -3.5707 H 1 LIG1 0.1423 33 H 0.5351 -6.5447 -2.2301 H 1 LIG1 0.1423 @BOND 1 1 10 2 2 2 11 2 3 3 10 am 4 3 11 am 5 3 24 1 6 4 17 1 7 4 32 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 18 1 15 6 19 1 16 7 12 1 17 7 20 1 18 7 21 1 19 8 13 ar 20 8 14 ar 21 9 11 1 22 9 22 1 23 9 23 1 24 12 25 1 25 12 26 1 26 12 27 1 27 13 15 ar 28 13 28 1 29 14 16 ar 30 14 29 1 31 15 17 ar 32 15 30 1 33 16 17 ar 34 16 31 1 @MOLECULE AMINOGLUTETHIMIDE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.3519 -0.5142 -1.0279 O.2 1 LIG1 -0.2744 2 O 1.3692 3.4397 -0.3789 O.2 1 LIG1 -0.2754 3 N 2.3019 1.4228 -0.6885 N.am 1 LIG1 -0.2557 4 N -0.2100 -5.5541 -2.5387 N.pl3 1 LIG1 -0.3580 5 C 1.2972 -0.6985 0.2422 C.3 1 LIG1 0.0724 6 C -0.0002 0.1490 0.3179 C.3 1 LIG1 -0.0267 7 C 1.8351 -0.9359 1.6927 C.3 1 LIG1 -0.0378 8 C 0.9284 -2.0115 -0.4971 C.ar 1 LIG1 -0.0323 9 C 0.2386 1.6216 0.6771 C.3 1 LIG1 0.0256 10 C 2.3949 0.0870 -0.5406 C.2 1 LIG1 0.2297 11 C 1.3516 2.2274 -0.1811 C.2 1 LIG1 0.2193 12 C 3.1023 -1.8035 1.8442 C.3 1 LIG1 -0.0640 13 C 0.8280 -2.0446 -1.9128 C.ar 1 LIG1 -0.0558 14 C 0.5912 -3.1916 0.2132 C.ar 1 LIG1 -0.0558 15 C 0.4572 -3.2206 -2.5922 C.ar 1 LIG1 -0.0408 16 C 0.2203 -4.3694 -0.4637 C.ar 1 LIG1 -0.0408 17 C 0.1574 -4.3885 -1.8686 C.ar 1 LIG1 0.0246 18 H -0.5097 0.1256 -0.6472 H 1 LIG1 0.0283 19 H -0.7020 -0.2949 1.0251 H 1 LIG1 0.0283 20 H 2.0539 0.0256 2.1583 H 1 LIG1 0.0276 21 H 1.0459 -1.3588 2.3142 H 1 LIG1 0.0276 22 H -0.6801 2.1933 0.5409 H 1 LIG1 0.0359 23 H 0.5158 1.7226 1.7264 H 1 LIG1 0.0359 24 H 3.0307 1.8683 -1.2257 H 1 LIG1 0.1575 25 H 3.3201 -1.9735 2.8987 H 1 LIG1 0.0230 26 H 3.0002 -2.7800 1.3734 H 1 LIG1 0.0230 27 H 3.9788 -1.3193 1.4147 H 1 LIG1 0.0230 28 H 1.0309 -1.1620 -2.5010 H 1 LIG1 0.0621 29 H 0.6065 -3.2218 1.2909 H 1 LIG1 0.0621 30 H 0.3987 -3.2177 -3.6709 H 1 LIG1 0.0636 31 H -0.0216 -5.2563 0.1037 H 1 LIG1 0.0636 32 H -0.3585 -6.4202 -2.0410 H 1 LIG1 0.1423 33 H -0.1906 -5.6073 -3.5470 H 1 LIG1 0.1423 @BOND 1 1 10 2 2 2 11 2 3 3 10 am 4 3 11 am 5 3 24 1 6 4 17 1 7 4 32 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 18 1 15 6 19 1 16 7 12 1 17 7 20 1 18 7 21 1 19 8 13 ar 20 8 14 ar 21 9 11 1 22 9 22 1 23 9 23 1 24 12 25 1 25 12 26 1 26 12 27 1 27 13 15 ar 28 13 28 1 29 14 16 ar 30 14 29 1 31 15 17 ar 32 15 30 1 33 16 17 ar 34 16 31 1 @MOLECULE ETOMIDATE 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3063 0.4698 0.8033 O.3 1 LIG1 -0.4604 2 O 0.0627 2.3227 0.3340 O.2 1 LIG1 -0.2432 3 N -2.2636 0.5078 -0.0431 N.ar 1 LIG1 -0.3178 4 N -2.2451 -1.7091 0.3746 N.ar 1 LIG1 -0.2432 5 C -2.8203 1.8180 -0.3934 C.3 1 LIG1 0.0582 6 C -3.9141 1.7005 -1.4573 C.ar 1 LIG1 -0.0249 7 C -3.2515 2.5844 0.8710 C.3 1 LIG1 -0.0400 8 C -0.9600 0.1614 0.3529 C.ar 1 LIG1 0.1468 9 C -2.9522 -0.6460 0.0226 C.ar 1 LIG1 0.0970 10 C -5.2858 1.6329 -1.1167 C.ar 1 LIG1 -0.0566 11 C -3.5426 1.6462 -2.8190 C.ar 1 LIG1 -0.0566 12 C -0.9701 -1.1989 0.5809 C.ar 1 LIG1 0.0598 13 C 0.1583 1.1046 0.4865 C.2 1 LIG1 0.3574 14 C -6.2649 1.5178 -2.1227 C.ar 1 LIG1 -0.0614 15 C -4.5218 1.5313 -3.8245 C.ar 1 LIG1 -0.0614 16 C -5.8840 1.4679 -3.4767 C.ar 1 LIG1 -0.0617 17 C 2.5155 1.1966 0.9795 C.3 1 LIG1 0.0900 18 C 3.2221 1.4209 -0.3639 C.3 1 LIG1 -0.0306 19 H -2.0376 2.4003 -0.8760 H 1 LIG1 0.0575 20 H -3.6490 3.5675 0.6177 H 1 LIG1 0.0253 21 H -4.0120 2.0458 1.4362 H 1 LIG1 0.0253 22 H -2.4061 2.7384 1.5417 H 1 LIG1 0.0253 23 H -4.0071 -0.7176 -0.1969 H 1 LIG1 0.1029 24 H -5.6042 1.6607 -0.0860 H 1 LIG1 0.0621 25 H -2.4998 1.6898 -3.0979 H 1 LIG1 0.0621 26 H -0.1633 -1.8449 0.8951 H 1 LIG1 0.0853 27 H -7.3098 1.4657 -1.8544 H 1 LIG1 0.0618 28 H -4.2272 1.4907 -4.8628 H 1 LIG1 0.0618 29 H -6.6356 1.3791 -4.2473 H 1 LIG1 0.0618 30 H 2.3302 2.1465 1.4831 H 1 LIG1 0.0695 31 H 3.1642 0.6184 1.6377 H 1 LIG1 0.0695 32 H 4.1677 1.9434 -0.2199 H 1 LIG1 0.0262 33 H 3.4365 0.4723 -0.8566 H 1 LIG1 0.0262 34 H 2.6117 2.0205 -1.0396 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 17 1 3 2 13 2 4 3 5 1 5 3 8 ar 6 3 9 ar 7 4 9 ar 8 4 12 ar 9 5 6 1 10 5 7 1 11 5 19 1 12 6 10 ar 13 6 11 ar 14 7 20 1 15 7 21 1 16 7 22 1 17 8 12 ar 18 8 13 1 19 9 23 1 20 10 14 ar 21 10 24 1 22 11 15 ar 23 11 25 1 24 12 26 1 25 14 16 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 29 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE ETOMIDATE 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5100 0.9824 -0.1134 O.3 1 LIG1 -0.4604 2 O -1.4313 2.1628 -0.0333 O.2 1 LIG1 -0.2432 3 N -2.8463 -0.4549 0.2821 N.ar 1 LIG1 -0.3178 4 N -1.8078 -2.4500 0.4418 N.ar 1 LIG1 -0.2432 5 C -4.0001 0.4494 0.2486 C.3 1 LIG1 0.0582 6 C -4.1073 1.2205 -1.0712 C.ar 1 LIG1 -0.0249 7 C -4.1078 1.2810 1.5429 C.3 1 LIG1 -0.0400 8 C -1.4621 -0.2200 0.1790 C.ar 1 LIG1 0.1468 9 C -2.9524 -1.7847 0.4391 C.ar 1 LIG1 0.0970 10 C -4.3184 2.6196 -1.1078 C.ar 1 LIG1 -0.0566 11 C -4.0172 0.5135 -2.2921 C.ar 1 LIG1 -0.0566 12 C -0.8538 -1.4548 0.2745 C.ar 1 LIG1 0.0598 13 C -0.8266 1.0925 0.0029 C.2 1 LIG1 0.3574 14 C -4.4188 3.2956 -2.3394 C.ar 1 LIG1 -0.0614 15 C -4.1180 1.1891 -3.5233 C.ar 1 LIG1 -0.0614 16 C -4.3174 2.5817 -3.5477 C.ar 1 LIG1 -0.0617 17 C 1.3023 2.1448 -0.2936 C.3 1 LIG1 0.0900 18 C 2.7749 1.7411 -0.3991 C.3 1 LIG1 -0.0306 19 H -4.8876 -0.1857 0.2457 H 1 LIG1 0.0575 20 H -5.0588 1.8119 1.5902 H 1 LIG1 0.0253 21 H -4.0595 0.6354 2.4202 H 1 LIG1 0.0253 22 H -3.3119 2.0172 1.6398 H 1 LIG1 0.0253 23 H -3.9028 -2.2859 0.5521 H 1 LIG1 0.1029 24 H -4.3966 3.1960 -0.1989 H 1 LIG1 0.0621 25 H -3.8670 -0.5562 -2.2896 H 1 LIG1 0.0621 26 H 0.1972 -1.7024 0.2394 H 1 LIG1 0.0853 27 H -4.5733 4.3643 -2.3561 H 1 LIG1 0.0618 28 H -4.0431 0.6380 -4.4491 H 1 LIG1 0.0618 29 H -4.3944 3.1012 -4.4915 H 1 LIG1 0.0618 30 H 0.9916 2.6686 -1.1988 H 1 LIG1 0.0695 31 H 1.1595 2.8250 0.5472 H 1 LIG1 0.0695 32 H 3.4079 2.6174 -0.5385 H 1 LIG1 0.0262 33 H 3.1069 1.2290 0.5044 H 1 LIG1 0.0262 34 H 2.9386 1.0725 -1.2446 H 1 LIG1 0.0262 @BOND 1 1 13 1 2 1 17 1 3 2 13 2 4 3 5 1 5 3 8 ar 6 3 9 ar 7 4 9 ar 8 4 12 ar 9 5 6 1 10 5 7 1 11 5 19 1 12 6 10 ar 13 6 11 ar 14 7 20 1 15 7 21 1 16 7 22 1 17 8 12 ar 18 8 13 1 19 9 23 1 20 10 14 ar 21 10 24 1 22 11 15 ar 23 11 25 1 24 12 26 1 25 14 16 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 29 1 30 17 18 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE DIPIVEFRIN 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6176 1.2040 -0.3756 O.3 1 LIG1 -0.4217 2 O 0.7011 4.0116 -0.5954 O.3 1 LIG1 -0.4217 3 O 6.2690 1.2592 -2.0665 O.3 1 LIG1 -0.3859 4 O 0.5065 1.6072 1.8824 O.2 1 LIG1 -0.2498 5 O 1.2248 4.9894 1.4187 O.2 1 LIG1 -0.2498 6 N 7.4829 0.1510 0.3871 N.3 1 LIG1 -0.3162 7 C -1.1865 0.1809 0.8665 C.3 1 LIG1 0.0598 8 C -0.8588 5.6135 0.3257 C.3 1 LIG1 0.0598 9 C 4.2408 1.7493 -0.8312 C.ar 1 LIG1 -0.0142 10 C 5.5147 0.9221 -0.9188 C.3 1 LIG1 0.0927 11 C -0.7817 -1.2447 0.4380 C.3 1 LIG1 -0.0499 12 C -1.8018 0.1240 2.2821 C.3 1 LIG1 -0.0499 13 C -2.2423 0.7334 -0.1134 C.3 1 LIG1 -0.0499 14 C 0.0663 1.0855 0.8552 C.2 1 LIG1 0.3179 15 C -1.0661 6.5415 1.5431 C.3 1 LIG1 -0.0499 16 C -0.8376 6.4688 -0.9581 C.3 1 LIG1 -0.0499 17 C -2.0249 4.6069 0.2614 C.3 1 LIG1 -0.0499 18 C 0.4739 4.8431 0.4512 C.2 1 LIG1 0.3179 19 C 1.8111 1.8658 -0.5272 C.ar 1 LIG1 0.1741 20 C 1.8599 3.2749 -0.6472 C.ar 1 LIG1 0.1738 21 C 2.9988 1.1121 -0.6281 C.ar 1 LIG1 -0.0099 22 C 6.3917 1.1211 0.3315 C.3 1 LIG1 0.0258 23 C 4.2856 3.1551 -0.9480 C.ar 1 LIG1 -0.0524 24 C 3.1016 3.9114 -0.8663 C.ar 1 LIG1 -0.0152 25 C 8.2944 0.2647 1.5927 C.3 1 LIG1 -0.0157 26 H 5.2381 -0.1297 -1.0061 H 1 LIG1 0.0656 27 H -1.6340 -1.9240 0.4763 H 1 LIG1 0.0240 28 H -0.3970 -1.2697 -0.5824 H 1 LIG1 0.0240 29 H -0.0101 -1.6546 1.0913 H 1 LIG1 0.0240 30 H -2.6900 -0.5084 2.3010 H 1 LIG1 0.0240 31 H -1.0999 -0.2840 3.0109 H 1 LIG1 0.0240 32 H -2.1024 1.1137 2.6296 H 1 LIG1 0.0240 33 H -3.1292 0.0992 -0.1316 H 1 LIG1 0.0240 34 H -2.5684 1.7326 0.1737 H 1 LIG1 0.0240 35 H -1.8671 0.7879 -1.1362 H 1 LIG1 0.0240 36 H -2.0051 7.0905 1.4652 H 1 LIG1 0.0240 37 H -1.0981 5.9787 2.4773 H 1 LIG1 0.0240 38 H -0.2670 7.2794 1.6278 H 1 LIG1 0.0240 39 H -1.7517 7.0556 -1.0545 H 1 LIG1 0.0240 40 H -0.0005 7.1684 -0.9581 H 1 LIG1 0.0240 41 H -0.7544 5.8553 -1.8562 H 1 LIG1 0.0240 42 H -2.9866 5.1196 0.2227 H 1 LIG1 0.0240 43 H -1.9644 3.9718 -0.6234 H 1 LIG1 0.0240 44 H -2.0376 3.9560 1.1369 H 1 LIG1 0.0240 45 H 2.9503 0.0359 -0.5468 H 1 LIG1 0.0659 46 H 6.7818 2.1392 0.3660 H 1 LIG1 0.0453 47 H 5.7666 1.0005 1.2175 H 1 LIG1 0.0453 48 H 5.2274 3.6596 -1.1055 H 1 LIG1 0.0622 49 H 3.1472 4.9858 -0.9688 H 1 LIG1 0.0656 50 H 7.1062 -0.7890 0.3139 H 1 LIG1 0.1217 51 H 6.6116 2.1321 -1.9540 H 1 LIG1 0.2103 52 H 9.1062 -0.4627 1.5801 H 1 LIG1 0.0388 53 H 8.7378 1.2575 1.6754 H 1 LIG1 0.0388 54 H 7.6976 0.0838 2.4873 H 1 LIG1 0.0388 @BOND 1 1 14 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 51 1 6 3 10 1 7 4 14 2 8 5 18 2 9 6 22 1 10 6 25 1 11 6 50 1 12 7 11 1 13 7 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 8 18 1 20 9 10 1 21 9 21 ar 22 9 23 ar 23 10 22 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 13 35 1 34 15 36 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 17 44 1 43 19 20 ar 44 19 21 ar 45 20 24 ar 46 21 45 1 47 22 46 1 48 22 47 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 52 1 53 25 53 1 54 25 54 1 @MOLECULE DIPIVEFRIN 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7937 1.3463 -0.3806 O.3 1 LIG1 -0.4217 2 O 0.6919 4.1512 -0.6239 O.3 1 LIG1 -0.4217 3 O 5.6220 0.2820 -1.8289 O.3 1 LIG1 -0.3859 4 O 0.6756 1.7572 1.8757 O.2 1 LIG1 -0.2498 5 O 1.1639 5.1776 1.3788 O.2 1 LIG1 -0.2498 6 N 7.5414 0.4322 0.3885 N.3 1 LIG1 -0.3162 7 C -0.9267 0.2133 0.8847 C.3 1 LIG1 0.0598 8 C -0.9648 5.6527 0.2975 C.3 1 LIG1 0.0598 9 C 4.3704 2.1246 -0.8685 C.ar 1 LIG1 -0.0142 10 C 5.7026 1.3962 -0.9606 C.3 1 LIG1 0.0927 11 C -0.4309 -1.1848 0.4608 C.3 1 LIG1 -0.0499 12 C -1.5237 0.1245 2.3065 C.3 1 LIG1 -0.0499 13 C -2.0260 0.6874 -0.0883 C.3 1 LIG1 -0.0499 14 C 0.2625 1.1998 0.8559 C.2 1 LIG1 0.3179 15 C -1.2242 6.5752 1.5091 C.3 1 LIG1 -0.0499 16 C -1.0107 6.4964 -0.9932 C.3 1 LIG1 -0.0499 17 C -2.0614 4.5699 0.2510 C.3 1 LIG1 -0.0499 18 C 0.4174 4.9740 0.4182 C.2 1 LIG1 0.3179 19 C 1.9400 2.0834 -0.5468 C.ar 1 LIG1 0.1741 20 C 1.8960 3.4915 -0.6784 C.ar 1 LIG1 0.1738 21 C 3.1737 1.4084 -0.6509 C.ar 1 LIG1 -0.0099 22 C 6.1593 0.9021 0.4229 C.3 1 LIG1 0.0258 23 C 4.3226 3.5280 -0.9962 C.ar 1 LIG1 -0.0524 24 C 3.0921 4.2059 -0.9117 C.ar 1 LIG1 -0.0152 25 C 8.0010 -0.0982 1.6661 C.3 1 LIG1 -0.0157 26 H 6.4481 2.0820 -1.3665 H 1 LIG1 0.0656 27 H -1.2352 -1.9195 0.5114 H 1 LIG1 0.0240 28 H -0.0548 -1.1906 -0.5632 H 1 LIG1 0.0240 29 H 0.3727 -1.5375 1.1090 H 1 LIG1 0.0240 30 H -2.3671 -0.5661 2.3376 H 1 LIG1 0.0240 31 H -0.7892 -0.2306 3.0309 H 1 LIG1 0.0240 32 H -1.8869 1.0940 2.6509 H 1 LIG1 0.0240 33 H -2.8686 -0.0049 -0.0941 H 1 LIG1 0.0240 34 H -2.4157 1.6644 0.1959 H 1 LIG1 0.0240 35 H -1.6647 0.7600 -1.1149 H 1 LIG1 0.0240 36 H -2.1983 7.0597 1.4345 H 1 LIG1 0.0240 37 H -1.2114 6.0196 2.4480 H 1 LIG1 0.0240 38 H -0.4755 7.3654 1.5812 H 1 LIG1 0.0240 39 H -1.9626 7.0201 -1.0867 H 1 LIG1 0.0240 40 H -0.2222 7.2502 -1.0059 H 1 LIG1 0.0240 41 H -0.8938 5.8821 -1.8871 H 1 LIG1 0.0240 42 H -3.0554 5.0168 0.2157 H 1 LIG1 0.0240 43 H -1.9651 3.9322 -0.6287 H 1 LIG1 0.0240 44 H -2.0241 3.9276 1.1322 H 1 LIG1 0.0240 45 H 3.1990 0.3321 -0.5595 H 1 LIG1 0.0659 46 H 6.0793 1.7199 1.1405 H 1 LIG1 0.0453 47 H 5.4937 0.1129 0.7758 H 1 LIG1 0.0453 48 H 5.2288 4.0914 -1.1648 H 1 LIG1 0.0622 49 H 3.0666 5.2801 -1.0227 H 1 LIG1 0.0656 50 H 7.6255 -0.2814 -0.3296 H 1 LIG1 0.1217 51 H 5.4167 0.5949 -2.6966 H 1 LIG1 0.2103 52 H 9.0390 -0.4237 1.5966 H 1 LIG1 0.0388 53 H 7.9402 0.6576 2.4498 H 1 LIG1 0.0388 54 H 7.4018 -0.9557 1.9741 H 1 LIG1 0.0388 @BOND 1 1 14 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 51 1 6 3 10 1 7 4 14 2 8 5 18 2 9 6 22 1 10 6 25 1 11 6 50 1 12 7 11 1 13 7 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 8 18 1 20 9 10 1 21 9 21 ar 22 9 23 ar 23 10 22 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 13 35 1 34 15 36 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 17 44 1 43 19 20 ar 44 19 21 ar 45 20 24 ar 46 21 45 1 47 22 46 1 48 22 47 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 52 1 53 25 53 1 54 25 54 1 @MOLECULE ATENOLOL 41 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6569 0.4912 0.8790 O.3 1 LIG1 -0.4894 2 O -2.7649 0.7754 -0.2629 O.3 1 LIG1 -0.3872 3 O 6.8704 3.4496 2.5951 O.2 1 LIG1 -0.2757 4 N -2.4996 -2.1799 0.6029 N.3 1 LIG1 -0.3112 5 N 5.5589 4.9585 1.5743 N.am 1 LIG1 -0.3291 6 C -1.5717 -1.3016 -0.1119 C.3 1 LIG1 0.0254 7 C -1.6772 0.1505 0.3890 C.3 1 LIG1 0.1015 8 C -2.3820 -3.6069 0.2924 C.3 1 LIG1 0.0021 9 C -0.4140 0.9672 0.0742 C.3 1 LIG1 0.1166 10 C -3.2862 -4.4116 1.2352 C.3 1 LIG1 -0.0499 11 C -2.7166 -3.9080 -1.1791 C.3 1 LIG1 -0.0499 12 C 1.8931 1.0851 0.7409 C.ar 1 LIG1 0.1206 13 C 4.5028 2.1933 0.5866 C.ar 1 LIG1 -0.0384 14 C 2.9372 0.5814 1.5432 C.ar 1 LIG1 -0.0197 15 C 2.1703 2.1555 -0.1465 C.ar 1 LIG1 -0.0197 16 C 4.2327 1.1273 1.4686 C.ar 1 LIG1 -0.0547 17 C 3.4660 2.7027 -0.2219 C.ar 1 LIG1 -0.0547 18 C 5.9015 2.7819 0.5039 C.3 1 LIG1 0.0489 19 C 6.1492 3.7634 1.6513 C.2 1 LIG1 0.2148 20 H -1.7357 -1.3377 -1.1890 H 1 LIG1 0.0450 21 H -0.5554 -1.6599 0.0565 H 1 LIG1 0.0450 22 H -1.8539 0.1748 1.4654 H 1 LIG1 0.0640 23 H -1.3550 -3.9248 0.4775 H 1 LIG1 0.0455 24 H -2.3996 -2.0392 1.6031 H 1 LIG1 0.1223 25 H -0.5917 2.0202 0.3005 H 1 LIG1 0.0723 26 H -0.1690 0.8849 -0.9864 H 1 LIG1 0.0723 27 H -3.1881 -5.4823 1.0539 H 1 LIG1 0.0245 28 H -3.0275 -4.2322 2.2793 H 1 LIG1 0.0245 29 H -4.3358 -4.1471 1.1012 H 1 LIG1 0.0245 30 H -2.6972 -4.9813 -1.3698 H 1 LIG1 0.0245 31 H -3.7103 -3.5440 -1.4425 H 1 LIG1 0.0245 32 H -1.9995 -3.4534 -1.8621 H 1 LIG1 0.0245 33 H -2.8701 1.6449 0.0915 H 1 LIG1 0.2100 34 H 2.7421 -0.2340 2.2242 H 1 LIG1 0.0654 35 H 1.4057 2.5760 -0.7814 H 1 LIG1 0.0654 36 H 5.0187 0.7276 2.0928 H 1 LIG1 0.0622 37 H 3.6600 3.5175 -0.9040 H 1 LIG1 0.0622 38 H 6.6372 1.9774 0.5437 H 1 LIG1 0.0407 39 H 6.0438 3.2887 -0.4515 H 1 LIG1 0.0407 40 H 5.7015 5.6312 2.3134 H 1 LIG1 0.1449 41 H 4.9676 5.1815 0.7874 H 1 LIG1 0.1449 @BOND 1 1 9 1 2 1 12 1 3 2 33 1 4 2 7 1 5 3 19 2 6 4 6 1 7 4 8 1 8 4 24 1 9 5 19 am 10 5 40 1 11 5 41 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 8 10 1 18 8 11 1 19 8 23 1 20 9 25 1 21 9 26 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 14 ar 29 12 15 ar 30 13 16 ar 31 13 17 ar 32 13 18 1 33 14 16 ar 34 14 34 1 35 15 17 ar 36 15 35 1 37 16 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 @MOLECULE ATENOLOL 41 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6118 0.5640 -0.4442 O.3 1 LIG1 -0.4894 2 O -2.9574 0.6987 0.1580 O.3 1 LIG1 -0.3872 3 O 7.3713 2.1777 1.0343 O.2 1 LIG1 -0.2757 4 N -2.4401 -2.2740 0.0585 N.3 1 LIG1 -0.3112 5 N 5.9854 3.1584 2.5028 N.am 1 LIG1 -0.3291 6 C -1.5920 -1.2173 0.6097 C.3 1 LIG1 0.0254 7 C -1.7366 0.0819 -0.2007 C.3 1 LIG1 0.1015 8 C -2.4738 -3.5191 0.8301 C.3 1 LIG1 0.0021 9 C -0.6023 1.0776 0.0881 C.3 1 LIG1 0.1166 10 C -3.5279 -4.4615 0.2344 C.3 1 LIG1 -0.0499 11 C -1.0960 -4.2021 0.8874 C.3 1 LIG1 -0.0499 12 C 1.7634 1.3031 -0.2783 C.ar 1 LIG1 0.1206 13 C 4.2275 2.6907 -0.0237 C.ar 1 LIG1 -0.0384 14 C 2.9529 0.7590 -0.8039 C.ar 1 LIG1 -0.0197 15 C 1.8192 2.5583 0.3785 C.ar 1 LIG1 -0.0197 16 C 4.1764 1.4444 -0.6807 C.ar 1 LIG1 -0.0547 17 C 3.0427 3.2450 0.5026 C.ar 1 LIG1 -0.0547 18 C 5.5475 3.4323 0.1080 C.3 1 LIG1 0.0489 19 C 6.3793 2.8663 1.2610 C.2 1 LIG1 0.2148 20 H -0.5503 -1.5362 0.5799 H 1 LIG1 0.0450 21 H -1.8321 -1.0344 1.6581 H 1 LIG1 0.0450 22 H -1.7548 -0.1352 -1.2699 H 1 LIG1 0.0640 23 H -2.7812 -3.2921 1.8518 H 1 LIG1 0.0455 24 H -3.3840 -1.9150 -0.0486 H 1 LIG1 0.1223 25 H -0.5144 1.2439 1.1633 H 1 LIG1 0.0723 26 H -0.8253 2.0352 -0.3861 H 1 LIG1 0.0723 27 H -3.6045 -5.3814 0.8148 H 1 LIG1 0.0245 28 H -4.5143 -3.9966 0.2278 H 1 LIG1 0.0245 29 H -3.2813 -4.7359 -0.7920 H 1 LIG1 0.0245 30 H -1.1595 -5.1614 1.4016 H 1 LIG1 0.0245 31 H -0.7037 -4.3892 -0.1128 H 1 LIG1 0.0245 32 H -0.3653 -3.6018 1.4291 H 1 LIG1 0.0245 33 H -3.0716 1.4717 -0.3737 H 1 LIG1 0.2100 34 H 2.9267 -0.1962 -1.3076 H 1 LIG1 0.0654 35 H 0.9364 3.0177 0.7958 H 1 LIG1 0.0654 36 H 5.0771 1.0095 -1.0892 H 1 LIG1 0.0622 37 H 3.0672 4.2006 1.0054 H 1 LIG1 0.0622 38 H 6.1068 3.3469 -0.8248 H 1 LIG1 0.0407 39 H 5.3703 4.4963 0.2701 H 1 LIG1 0.0407 40 H 6.5117 2.8026 3.2873 H 1 LIG1 0.1449 41 H 5.1617 3.7220 2.6532 H 1 LIG1 0.1449 @BOND 1 1 9 1 2 1 12 1 3 2 33 1 4 2 7 1 5 3 19 2 6 4 6 1 7 4 8 1 8 4 24 1 9 5 19 am 10 5 40 1 11 5 41 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 8 10 1 18 8 11 1 19 8 23 1 20 9 25 1 21 9 26 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 14 ar 29 12 15 ar 30 13 16 ar 31 13 17 ar 32 13 18 1 33 14 16 ar 34 14 34 1 35 15 17 ar 36 15 35 1 37 16 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 @MOLECULE TOCAINIDE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8307 2.2086 1.5121 O.2 1 LIG1 -0.2738 2 N -0.4716 1.3245 -0.5475 N.am 1 LIG1 -0.2838 3 N -1.2861 3.8067 -1.6265 N.3 1 LIG1 -0.3202 4 C -0.3284 -0.0376 -0.1780 C.ar 1 LIG1 0.0393 5 C 0.9262 -0.6661 -0.3777 C.ar 1 LIG1 -0.0290 6 C -1.4223 -0.7891 0.3303 C.ar 1 LIG1 -0.0290 7 C -0.6588 3.7606 -0.3043 C.3 1 LIG1 0.0798 8 C -0.6662 2.3497 0.3003 C.2 1 LIG1 0.2338 9 C 1.0930 -2.0235 -0.0340 C.ar 1 LIG1 -0.0571 10 C -1.2344 -2.1445 0.6728 C.ar 1 LIG1 -0.0571 11 C 2.1060 0.1052 -0.9458 C.3 1 LIG1 -0.0379 12 C -2.8064 -0.1834 0.5002 C.3 1 LIG1 -0.0379 13 C 0.0179 -2.7590 0.4952 C.ar 1 LIG1 -0.0611 14 C 0.7739 4.3106 -0.3721 C.3 1 LIG1 -0.0413 15 H -1.2391 4.4049 0.3577 H 1 LIG1 0.0551 16 H -0.2557 1.5667 -1.5038 H 1 LIG1 0.1549 17 H 2.0483 -2.5079 -0.1740 H 1 LIG1 0.0621 18 H -2.0564 -2.7238 1.0673 H 1 LIG1 0.0621 19 H 2.9954 -0.5213 -1.0177 H 1 LIG1 0.0278 20 H 1.8738 0.4753 -1.9447 H 1 LIG1 0.0278 21 H 2.3458 0.9569 -0.3086 H 1 LIG1 0.0278 22 H -2.8576 0.3948 1.4226 H 1 LIG1 0.0278 23 H -3.0554 0.4708 -0.3355 H 1 LIG1 0.0278 24 H -3.5707 -0.9595 0.5475 H 1 LIG1 0.0278 25 H 0.1516 -3.7981 0.7575 H 1 LIG1 0.0618 26 H 0.7824 5.3401 -0.7311 H 1 LIG1 0.0249 27 H 1.2465 4.3054 0.6110 H 1 LIG1 0.0249 28 H 1.3989 3.7201 -1.0437 H 1 LIG1 0.0249 29 H -1.2367 4.7323 -2.0281 H 1 LIG1 0.1189 30 H -2.2679 3.5731 -1.5771 H 1 LIG1 0.1189 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 2 16 1 5 3 29 1 6 3 30 1 7 3 7 1 8 4 5 ar 9 4 6 ar 10 5 9 ar 11 5 11 1 12 6 10 ar 13 6 12 1 14 7 8 1 15 7 14 1 16 7 15 1 17 9 13 ar 18 9 17 1 19 10 13 ar 20 10 18 1 21 11 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @MOLECULE TOCAINIDE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5022 2.3220 1.0009 O.2 1 LIG1 -0.2738 2 N -0.2888 1.1567 -0.9330 N.am 1 LIG1 -0.2838 3 N -1.5706 3.7144 -1.8733 N.3 1 LIG1 -0.3202 4 C -0.2237 -0.1499 -0.3829 C.ar 1 LIG1 0.0393 5 C 0.9770 -0.8892 -0.5262 C.ar 1 LIG1 -0.0290 6 C -1.3480 -0.7449 0.2514 C.ar 1 LIG1 -0.0290 7 C -0.3725 3.5966 -1.0435 C.3 1 LIG1 0.0798 8 C -0.3942 2.2955 -0.2262 C.2 1 LIG1 0.2338 9 C 1.0627 -2.1960 -0.0031 C.ar 1 LIG1 -0.0571 10 C -1.2412 -2.0513 0.7724 C.ar 1 LIG1 -0.0571 11 C 2.1864 -0.2909 -1.2253 C.3 1 LIG1 -0.0379 12 C -2.6813 -0.0238 0.3713 C.3 1 LIG1 -0.0379 13 C -0.0408 -2.7732 0.6495 C.ar 1 LIG1 -0.0611 14 C -0.2162 4.8491 -0.1632 C.3 1 LIG1 -0.0413 15 H 0.4911 3.5485 -1.7083 H 1 LIG1 0.0551 16 H -0.0966 1.2426 -1.9197 H 1 LIG1 0.1549 17 H 1.9770 -2.7629 -0.0994 H 1 LIG1 0.0621 18 H -2.0866 -2.5108 1.2636 H 1 LIG1 0.0621 19 H 3.0277 -0.9844 -1.2312 H 1 LIG1 0.0278 20 H 1.9458 -0.0457 -2.2600 H 1 LIG1 0.0278 21 H 2.5063 0.6201 -0.7186 H 1 LIG1 0.0278 22 H -2.6613 0.6758 1.2068 H 1 LIG1 0.0278 23 H -2.9145 0.5285 -0.5393 H 1 LIG1 0.0278 24 H -3.4945 -0.7293 0.5436 H 1 LIG1 0.0278 25 H 0.0308 -3.7741 1.0490 H 1 LIG1 0.0618 26 H -0.1333 5.7488 -0.7736 H 1 LIG1 0.0249 27 H -1.0694 4.9808 0.5038 H 1 LIG1 0.0249 28 H 0.6825 4.7916 0.4522 H 1 LIG1 0.0249 29 H -1.5852 4.5848 -2.3855 H 1 LIG1 0.1189 30 H -1.6265 2.9774 -2.5613 H 1 LIG1 0.1189 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 2 16 1 5 3 29 1 6 3 30 1 7 3 7 1 8 4 5 ar 9 4 6 ar 10 5 9 ar 11 5 11 1 12 6 10 ar 13 6 12 1 14 7 8 1 15 7 14 1 16 7 15 1 17 9 13 ar 18 9 17 1 19 10 13 ar 20 10 18 1 21 11 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @MOLECULE PINDOLOL 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6018 0.8043 0.7359 O.3 1 LIG1 -0.4887 2 O -0.3491 -2.3219 2.2968 O.3 1 LIG1 -0.3872 3 N -2.3793 -2.0660 0.0748 N.3 1 LIG1 -0.3112 4 N 1.9996 4.8115 -1.0577 N.ar 1 LIG1 -0.3605 5 C -0.5263 -1.1952 1.4609 C.3 1 LIG1 0.1015 6 C -0.9670 -1.6849 0.0711 C.3 1 LIG1 0.0254 7 C -2.8722 -2.6623 -1.1694 C.3 1 LIG1 0.0021 8 C 0.8047 -0.4289 1.4128 C.3 1 LIG1 0.1166 9 C 1.4299 2.8473 -0.1493 C.ar 1 LIG1 0.0413 10 C 1.6803 1.6453 0.5592 C.ar 1 LIG1 0.1297 11 C -4.3059 -3.1677 -0.9615 C.3 1 LIG1 -0.0499 12 C -2.8026 -1.6779 -2.3503 C.3 1 LIG1 -0.0499 13 C 2.5200 3.7440 -0.3524 C.ar 1 LIG1 0.0500 14 C 0.2633 3.4277 -0.7586 C.ar 1 LIG1 -0.0332 15 C 2.9862 1.3670 1.0417 C.ar 1 LIG1 -0.0192 16 C 3.8119 3.4676 0.1252 C.ar 1 LIG1 -0.0376 17 C 0.6503 4.6249 -1.3020 C.ar 1 LIG1 0.0028 18 C 4.0430 2.2719 0.8257 C.ar 1 LIG1 -0.0563 19 H -1.2908 -0.5511 1.8984 H 1 LIG1 0.0640 20 H -0.8101 -0.8830 -0.6501 H 1 LIG1 0.0450 21 H -0.3408 -2.5188 -0.2491 H 1 LIG1 0.0450 22 H -2.2549 -3.5277 -1.4141 H 1 LIG1 0.0455 23 H -2.5448 -2.7047 0.8467 H 1 LIG1 0.1223 24 H 1.5641 -1.0283 0.9072 H 1 LIG1 0.0723 25 H 1.1500 -0.2291 2.4288 H 1 LIG1 0.0723 26 H -4.6844 -3.6547 -1.8606 H 1 LIG1 0.0245 27 H -4.3541 -3.8956 -0.1509 H 1 LIG1 0.0245 28 H -4.9842 -2.3496 -0.7162 H 1 LIG1 0.0245 29 H -3.2423 -2.1156 -3.2468 H 1 LIG1 0.0245 30 H -3.3452 -0.7574 -2.1323 H 1 LIG1 0.0245 31 H -1.7756 -1.4124 -2.6002 H 1 LIG1 0.0245 32 H -0.7246 2.9917 -0.7771 H 1 LIG1 0.0640 33 H 3.2055 0.4607 1.5850 H 1 LIG1 0.0654 34 H -0.1220 -2.0206 3.1633 H 1 LIG1 0.2100 35 H 2.5097 5.6271 -1.3652 H 1 LIG1 0.1653 36 H 4.6184 4.1657 -0.0436 H 1 LIG1 0.0638 37 H 0.0737 5.3605 -1.8439 H 1 LIG1 0.0807 38 H 5.0315 2.0469 1.1987 H 1 LIG1 0.0619 @BOND 1 1 8 1 2 1 10 1 3 2 34 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 23 1 8 4 13 ar 9 4 17 ar 10 4 35 1 11 5 6 1 12 5 8 1 13 5 19 1 14 6 20 1 15 6 21 1 16 7 11 1 17 7 12 1 18 7 22 1 19 8 24 1 20 8 25 1 21 9 10 ar 22 9 13 ar 23 9 14 ar 24 10 15 ar 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 16 ar 32 14 17 ar 33 14 32 1 34 15 18 ar 35 15 33 1 36 16 18 ar 37 16 36 1 38 17 37 1 39 18 38 1 @MOLECULE PINDOLOL 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1681 0.4098 0.1907 O.3 1 LIG1 -0.4887 2 O 0.0857 -2.6923 1.7123 O.3 1 LIG1 -0.3872 3 N -1.8883 -2.3664 -0.5428 N.3 1 LIG1 -0.3112 4 N 2.7581 4.3598 -1.5703 N.ar 1 LIG1 -0.3605 5 C 0.1488 -1.7111 0.6983 C.3 1 LIG1 0.1015 6 C -1.2905 -1.3360 0.3081 C.3 1 LIG1 0.0254 7 C -3.2242 -2.0573 -1.0592 C.3 1 LIG1 0.0021 8 C 0.9386 -0.5134 1.2472 C.3 1 LIG1 0.1166 9 C 2.0301 2.4731 -0.6119 C.ar 1 LIG1 0.0413 10 C 1.8508 1.5750 0.4701 C.ar 1 LIG1 0.1297 11 C -3.6431 -3.1332 -2.0697 C.3 1 LIG1 -0.0499 12 C -4.2646 -1.9280 0.0673 C.3 1 LIG1 -0.0499 13 C 2.7316 3.6895 -0.3629 C.ar 1 LIG1 0.0500 14 C 1.6513 2.4598 -1.9995 C.ar 1 LIG1 -0.0332 15 C 2.3648 1.9007 1.7528 C.ar 1 LIG1 -0.0192 16 C 3.2395 4.0110 0.9067 C.ar 1 LIG1 -0.0376 17 C 2.1128 3.6267 -2.5508 C.ar 1 LIG1 0.0028 18 C 3.0535 3.1097 1.9682 C.ar 1 LIG1 -0.0563 19 H 0.6827 -2.1260 -0.1580 H 1 LIG1 0.0640 20 H -1.8853 -1.1643 1.2054 H 1 LIG1 0.0450 21 H -1.2760 -0.3925 -0.2389 H 1 LIG1 0.0450 22 H -3.1849 -1.1073 -1.5939 H 1 LIG1 0.0455 23 H -1.2655 -2.5673 -1.3190 H 1 LIG1 0.1223 24 H 1.8968 -0.8569 1.6414 H 1 LIG1 0.0723 25 H 0.3856 -0.0411 2.0611 H 1 LIG1 0.0723 26 H -4.6180 -2.9068 -2.5022 H 1 LIG1 0.0245 27 H -2.9296 -3.2023 -2.8915 H 1 LIG1 0.0245 28 H -3.7082 -4.1157 -1.6005 H 1 LIG1 0.0245 29 H -5.2633 -1.7753 -0.3426 H 1 LIG1 0.0245 30 H -4.2954 -2.8266 0.6844 H 1 LIG1 0.0245 31 H -4.0584 -1.0790 0.7185 H 1 LIG1 0.0245 32 H 1.1064 1.6729 -2.4997 H 1 LIG1 0.0640 33 H 2.2444 1.2356 2.5941 H 1 LIG1 0.0654 34 H -0.4609 -3.3981 1.4004 H 1 LIG1 0.2100 35 H 3.1821 5.2601 -1.7420 H 1 LIG1 0.1653 36 H 3.7669 4.9399 1.0658 H 1 LIG1 0.0638 37 H 2.0341 3.9955 -3.5632 H 1 LIG1 0.0807 38 H 3.4392 3.3440 2.9497 H 1 LIG1 0.0619 @BOND 1 1 8 1 2 1 10 1 3 2 34 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 23 1 8 4 13 ar 9 4 17 ar 10 4 35 1 11 5 6 1 12 5 8 1 13 5 19 1 14 6 20 1 15 6 21 1 16 7 11 1 17 7 12 1 18 7 22 1 19 8 24 1 20 8 25 1 21 9 10 ar 22 9 13 ar 23 9 14 ar 24 10 15 ar 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 16 ar 32 14 17 ar 33 14 32 1 34 15 18 ar 35 15 33 1 36 16 18 ar 37 16 36 1 38 17 37 1 39 18 38 1 @MOLECULE VERAPAMIL 71 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.5827 2.0617 -0.8422 C.3 1 LIG1 0.0846 2 C -0.1849 0.6025 -0.5405 C.ar 1 LIG1 -0.0236 3 C 0.6142 2.9235 -0.9494 C.1 1 LIG1 0.0742 4 N 1.5492 3.6016 -1.0335 N.1 1 LIG1 -0.1956 5 C 1.1648 0.1941 -0.4438 C.ar 1 LIG1 -0.0116 6 C 1.5222 -1.1393 -0.1551 C.ar 1 LIG1 0.1618 7 C -3.3901 5.8996 8.9028 C.ar 1 LIG1 0.1617 8 C 0.5025 -2.1203 0.0132 C.ar 1 LIG1 0.1615 9 C -3.2630 7.3071 8.7038 C.ar 1 LIG1 0.1615 10 C -1.1871 -0.3708 -0.3501 C.ar 1 LIG1 -0.0534 11 C -2.6527 5.0155 8.0879 C.ar 1 LIG1 -0.0131 12 C -0.8510 -1.7084 -0.0813 C.ar 1 LIG1 -0.0160 13 C -2.3653 7.7733 7.7069 C.ar 1 LIG1 -0.0160 14 C -1.3671 2.1305 -2.1958 C.3 1 LIG1 -0.0242 15 C -1.7690 5.4911 7.1016 C.ar 1 LIG1 -0.0425 16 N -1.0061 3.2105 4.1141 N.3 1 LIG1 -0.3050 17 C -1.6247 6.8765 6.9168 C.ar 1 LIG1 -0.0548 18 O 2.8817 -1.3714 -0.0871 O.3 1 LIG1 -0.4914 19 C -1.7827 4.0780 5.0025 C.3 1 LIG1 0.0026 20 O -4.2085 5.2835 9.8292 O.3 1 LIG1 -0.4914 21 C -0.9841 4.5173 6.2437 C.3 1 LIG1 -0.0148 22 C -1.4466 2.6130 0.3278 C.3 1 LIG1 -0.0290 23 O 0.8543 -3.4371 0.2337 O.3 1 LIG1 -0.4915 24 O -4.0287 8.1725 9.4596 O.3 1 LIG1 -0.4915 25 C -0.7929 2.5203 1.7217 C.3 1 LIG1 -0.0385 26 C -1.6845 3.1313 2.8187 C.3 1 LIG1 -0.0013 27 C -0.8734 1.8770 4.6996 C.3 1 LIG1 -0.0128 28 C -1.7714 3.5601 -2.6142 C.3 1 LIG1 -0.0609 29 C -0.6040 1.4682 -3.3629 C.3 1 LIG1 -0.0609 30 C 3.3694 -2.4428 0.7063 C.3 1 LIG1 0.0790 31 C -4.5849 5.9794 11.0076 C.3 1 LIG1 0.0790 32 C -3.8933 9.5722 9.2578 C.3 1 LIG1 0.0790 33 C -0.1698 -4.4066 0.4040 C.3 1 LIG1 0.0790 34 H 1.9670 0.9028 -0.5803 H 1 LIG1 0.0658 35 H -2.2300 -0.0996 -0.4169 H 1 LIG1 0.0622 36 H -2.7644 3.9506 8.2318 H 1 LIG1 0.0658 37 H -1.6652 -2.4059 0.0401 H 1 LIG1 0.0655 38 H -2.2281 8.8262 7.5156 H 1 LIG1 0.0655 39 H -2.2959 1.5717 -2.0770 H 1 LIG1 0.0314 40 H -0.9523 7.2576 6.1620 H 1 LIG1 0.0621 41 H -2.0627 4.9828 4.4610 H 1 LIG1 0.0430 42 H -2.7142 3.5888 5.2922 H 1 LIG1 0.0430 43 H -0.7142 3.6647 6.8660 H 1 LIG1 0.0326 44 H -0.0466 4.9843 5.9385 H 1 LIG1 0.0326 45 H -1.6784 3.6619 0.1459 H 1 LIG1 0.0284 46 H -2.4079 2.0993 0.3561 H 1 LIG1 0.0284 47 H -0.5818 1.4773 1.9516 H 1 LIG1 0.0278 48 H 0.1673 3.0371 1.7109 H 1 LIG1 0.0278 49 H -1.9505 4.1399 2.4994 H 1 LIG1 0.0426 50 H -2.6204 2.5778 2.9113 H 1 LIG1 0.0426 51 H -0.3663 1.9117 5.6625 H 1 LIG1 0.0391 52 H -1.8480 1.4096 4.8471 H 1 LIG1 0.0391 53 H -0.2757 1.2217 4.0678 H 1 LIG1 0.0391 54 H -2.2998 3.5499 -3.5680 H 1 LIG1 0.0233 55 H -2.4452 4.0236 -1.8951 H 1 LIG1 0.0233 56 H -0.9046 4.2105 -2.7325 H 1 LIG1 0.0233 57 H -1.1757 1.5294 -4.2894 H 1 LIG1 0.0233 58 H 0.3564 1.9536 -3.5382 H 1 LIG1 0.0233 59 H -0.4140 0.4104 -3.1827 H 1 LIG1 0.0233 60 H 4.4173 -2.2601 0.9437 H 1 LIG1 0.0660 61 H 2.8313 -2.5315 1.6513 H 1 LIG1 0.0660 62 H 3.3216 -3.3884 0.1659 H 1 LIG1 0.0660 63 H -4.9162 5.2585 11.7548 H 1 LIG1 0.0660 64 H -3.7512 6.5359 11.4385 H 1 LIG1 0.0660 65 H -5.4200 6.6543 10.8187 H 1 LIG1 0.0660 66 H -4.5592 10.0980 9.9418 H 1 LIG1 0.0660 67 H -2.8769 9.9097 9.4653 H 1 LIG1 0.0660 68 H -4.1726 9.8588 8.2431 H 1 LIG1 0.0660 69 H 0.2859 -5.3813 0.5778 H 1 LIG1 0.0660 70 H -0.7966 -4.1789 1.2672 H 1 LIG1 0.0660 71 H -0.7932 -4.4903 -0.4872 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 14 1 4 1 22 1 5 2 5 ar 6 2 10 ar 7 3 4 3 8 5 6 ar 9 5 34 1 10 6 18 1 11 6 8 ar 12 7 11 ar 13 7 20 1 14 7 9 ar 15 8 12 ar 16 8 23 1 17 9 13 ar 18 9 24 1 19 10 12 ar 20 10 35 1 21 11 15 ar 22 11 36 1 23 12 37 1 24 13 17 ar 25 13 38 1 26 14 28 1 27 14 29 1 28 14 39 1 29 15 21 1 30 15 17 ar 31 16 26 1 32 16 19 1 33 16 27 1 34 17 40 1 35 18 30 1 36 19 21 1 37 19 41 1 38 19 42 1 39 20 31 1 40 21 43 1 41 21 44 1 42 22 25 1 43 22 45 1 44 22 46 1 45 23 33 1 46 24 32 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 @MOLECULE VERAPAMIL 71 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3516 2.1843 -0.9518 C.3 1 LIG1 0.0846 2 C 0.2943 0.6929 -0.5577 C.ar 1 LIG1 -0.0236 3 C -0.7973 2.4781 -1.8354 C.1 1 LIG1 0.0742 4 N -1.6970 2.7092 -2.5270 N.1 1 LIG1 -0.1956 5 C 0.7324 0.2309 0.7046 C.ar 1 LIG1 -0.0116 6 C 0.6854 -1.1320 1.0628 C.ar 1 LIG1 0.1618 7 C -3.0643 6.5756 8.3651 C.ar 1 LIG1 0.1617 8 C 0.2235 -2.0915 0.1163 C.ar 1 LIG1 0.1615 9 C -2.1750 5.9792 9.3086 C.ar 1 LIG1 0.1615 10 C -0.1667 -0.2653 -1.4850 C.ar 1 LIG1 -0.0534 11 C -3.3169 5.9207 7.1417 C.ar 1 LIG1 -0.0131 12 C -0.2032 -1.6309 -1.1549 C.ar 1 LIG1 -0.0160 13 C -1.5971 4.7204 8.9949 C.ar 1 LIG1 -0.0160 14 C 1.6704 2.4536 -1.7503 C.3 1 LIG1 -0.0242 15 C -2.7352 4.6750 6.8424 C.ar 1 LIG1 -0.0425 16 N -2.2782 3.7392 3.1515 N.3 1 LIG1 -0.3050 17 C -1.8757 4.0741 7.7777 C.ar 1 LIG1 -0.0548 18 O 1.1363 -1.4106 2.3378 O.3 1 LIG1 -0.4914 19 C -2.0700 4.4574 4.4107 C.3 1 LIG1 0.0026 20 O -3.7126 7.7857 8.5163 O.3 1 LIG1 -0.4914 21 C -3.0293 3.9907 5.5212 C.3 1 LIG1 -0.0148 22 C 0.2194 3.1416 0.2722 C.3 1 LIG1 -0.0290 23 O 0.2339 -3.4324 0.4451 O.3 1 LIG1 -0.4915 24 O -1.8795 6.6468 10.4806 O.3 1 LIG1 -0.4915 25 C -1.0917 3.0112 1.0760 C.3 1 LIG1 -0.0385 26 C -1.1275 3.9746 2.2769 C.3 1 LIG1 -0.0013 27 C -3.5076 4.1975 2.5057 C.3 1 LIG1 -0.0128 28 C 1.7465 3.8504 -2.4013 C.3 1 LIG1 -0.0609 29 C 2.9669 2.1652 -0.9663 C.3 1 LIG1 -0.0609 30 C 0.6521 -2.5605 3.0149 C.3 1 LIG1 0.0790 31 C -3.9765 8.2839 9.8189 C.3 1 LIG1 0.0790 32 C -0.9965 6.0444 11.4162 C.3 1 LIG1 0.0790 33 C -0.2368 -4.3797 -0.5030 C.3 1 LIG1 0.0790 34 H 1.1143 0.9235 1.4378 H 1 LIG1 0.0658 35 H -0.4875 0.0339 -2.4719 H 1 LIG1 0.0622 36 H -3.9784 6.3839 6.4240 H 1 LIG1 0.0658 37 H -0.5575 -2.3112 -1.9138 H 1 LIG1 0.0655 38 H -0.9202 4.2231 9.6720 H 1 LIG1 0.0655 39 H 1.6663 1.7514 -2.5856 H 1 LIG1 0.0314 40 H -1.4189 3.1192 7.5618 H 1 LIG1 0.0621 41 H -1.0538 4.2724 4.7620 H 1 LIG1 0.0430 42 H -2.1526 5.5339 4.2523 H 1 LIG1 0.0430 43 H -4.0677 4.1946 5.2621 H 1 LIG1 0.0326 44 H -2.9514 2.9105 5.6525 H 1 LIG1 0.0326 45 H 1.0657 3.0270 0.9475 H 1 LIG1 0.0284 46 H 0.2762 4.1727 -0.0755 H 1 LIG1 0.0284 47 H -1.9351 3.2052 0.4152 H 1 LIG1 0.0278 48 H -1.2139 1.9907 1.4377 H 1 LIG1 0.0278 49 H -0.2131 3.8152 2.8500 H 1 LIG1 0.0426 50 H -1.1077 5.0133 1.9428 H 1 LIG1 0.0426 51 H -4.3785 4.0255 3.1361 H 1 LIG1 0.0391 52 H -3.4615 5.2629 2.2753 H 1 LIG1 0.0391 53 H -3.6953 3.6584 1.5784 H 1 LIG1 0.0391 54 H 2.6246 3.9282 -3.0431 H 1 LIG1 0.0233 55 H 0.8799 4.0620 -3.0270 H 1 LIG1 0.0233 56 H 1.8250 4.6422 -1.6569 H 1 LIG1 0.0233 57 H 3.8412 2.3019 -1.6033 H 1 LIG1 0.0233 58 H 3.0834 2.8332 -0.1135 H 1 LIG1 0.0233 59 H 3.0048 1.1402 -0.5996 H 1 LIG1 0.0233 60 H 0.8039 -2.4315 4.0864 H 1 LIG1 0.0660 61 H -0.4161 -2.7125 2.8526 H 1 LIG1 0.0660 62 H 1.2002 -3.4545 2.7170 H 1 LIG1 0.0660 63 H -4.7686 9.0302 9.7595 H 1 LIG1 0.0660 64 H -4.3176 7.4995 10.4961 H 1 LIG1 0.0660 65 H -3.0998 8.7776 10.2386 H 1 LIG1 0.0660 66 H -0.8879 6.7011 12.2792 H 1 LIG1 0.0660 67 H -1.3852 5.0910 11.7764 H 1 LIG1 0.0660 68 H -0.0034 5.8958 10.9902 H 1 LIG1 0.0660 69 H -0.1729 -5.3788 -0.0722 H 1 LIG1 0.0660 70 H -1.2810 -4.2006 -0.7628 H 1 LIG1 0.0660 71 H 0.3703 -4.3738 -1.4092 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 14 1 4 1 22 1 5 2 5 ar 6 2 10 ar 7 3 4 3 8 5 6 ar 9 5 34 1 10 6 18 1 11 6 8 ar 12 7 11 ar 13 7 20 1 14 7 9 ar 15 8 12 ar 16 8 23 1 17 9 13 ar 18 9 24 1 19 10 12 ar 20 10 35 1 21 11 15 ar 22 11 36 1 23 12 37 1 24 13 17 ar 25 13 38 1 26 14 28 1 27 14 29 1 28 14 39 1 29 15 21 1 30 15 17 ar 31 16 26 1 32 16 19 1 33 16 27 1 34 17 40 1 35 18 30 1 36 19 21 1 37 19 41 1 38 19 42 1 39 20 31 1 40 21 43 1 41 21 44 1 42 22 25 1 43 22 45 1 44 22 46 1 45 23 33 1 46 24 32 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 @MOLECULE VERAPAMIL 71 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0170 1.6029 1.5382 C.3 1 LIG1 0.0846 2 C -0.2843 0.1432 1.1131 C.ar 1 LIG1 -0.0236 3 C 1.4320 1.8688 1.4089 C.1 1 LIG1 0.0742 4 N 2.5665 2.0780 1.3074 N.1 1 LIG1 -0.1956 5 C -1.4810 -0.2456 0.4684 C.ar 1 LIG1 -0.0116 6 C -1.7278 -1.5798 0.0850 C.ar 1 LIG1 0.1618 7 C -3.8221 6.6944 -7.2560 C.ar 1 LIG1 0.1617 8 C -0.7672 -2.5870 0.3889 C.ar 1 LIG1 0.1615 9 C -5.1297 6.1343 -7.3713 C.ar 1 LIG1 0.1615 10 C 0.6626 -0.8616 1.4037 C.ar 1 LIG1 -0.0534 11 C -2.8143 5.9686 -6.5873 C.ar 1 LIG1 -0.0131 12 C 0.4273 -2.2007 1.0477 C.ar 1 LIG1 -0.0160 13 C -5.3636 4.8405 -6.8344 C.ar 1 LIG1 -0.0160 14 C -0.4200 1.7819 3.0398 C.3 1 LIG1 -0.0242 15 C -3.0607 4.6887 -6.0573 C.ar 1 LIG1 -0.0425 16 N -0.8826 3.5001 -3.1332 N.3 1 LIG1 -0.3050 17 C -4.3410 4.1245 -6.1875 C.ar 1 LIG1 -0.0548 18 O -2.9378 -1.7851 -0.5477 O.3 1 LIG1 -0.4914 19 C -1.8808 4.2929 -3.8541 C.3 1 LIG1 0.0026 20 O -3.4265 7.9311 -7.7267 O.3 1 LIG1 -0.4914 21 C -1.9563 3.9284 -5.3484 C.3 1 LIG1 -0.0148 22 C -0.7367 2.6429 0.6258 C.3 1 LIG1 -0.0290 23 O -1.0350 -3.9028 0.0676 O.3 1 LIG1 -0.4915 24 O -6.1331 6.8680 -7.9725 O.3 1 LIG1 -0.4915 25 C -0.3390 2.6029 -0.8650 C.3 1 LIG1 -0.0385 26 C -1.1133 3.6443 -1.6943 C.3 1 LIG1 -0.0013 27 C 0.4653 3.9504 -3.4777 C.3 1 LIG1 -0.0128 28 C 0.0075 3.1297 3.6574 C.3 1 LIG1 -0.0609 29 C -1.9076 1.5105 3.3430 C.3 1 LIG1 -0.0609 30 C -3.0798 -2.8731 -1.4484 C.3 1 LIG1 0.0790 31 C -4.1165 8.5217 -8.8175 C.3 1 LIG1 0.0790 32 C -7.4306 6.3013 -8.0873 C.3 1 LIG1 0.0790 33 C -0.0664 -4.8978 0.3671 C.3 1 LIG1 0.0790 34 H -2.2440 0.4835 0.2462 H 1 LIG1 0.0658 35 H 1.5807 -0.6200 1.9185 H 1 LIG1 0.0622 36 H -1.8303 6.4036 -6.4887 H 1 LIG1 0.0658 37 H 1.1880 -2.9200 1.3084 H 1 LIG1 0.0655 38 H -6.3318 4.3682 -6.8954 H 1 LIG1 0.0655 39 H 0.1386 1.0261 3.5944 H 1 LIG1 0.0314 40 H -4.5471 3.1440 -5.7836 H 1 LIG1 0.0621 41 H -2.8651 4.1018 -3.4242 H 1 LIG1 0.0430 42 H -1.6864 5.3587 -3.7230 H 1 LIG1 0.0430 43 H -1.0187 4.1456 -5.8591 H 1 LIG1 0.0326 44 H -2.1283 2.8573 -5.4633 H 1 LIG1 0.0326 45 H -1.8183 2.5500 0.7100 H 1 LIG1 0.0284 46 H -0.5130 3.6466 0.9861 H 1 LIG1 0.0284 47 H 0.7324 2.7764 -0.9522 H 1 LIG1 0.0278 48 H -0.5241 1.6124 -1.2795 H 1 LIG1 0.0278 49 H -2.1753 3.4970 -1.4929 H 1 LIG1 0.0426 50 H -0.8728 4.6576 -1.3684 H 1 LIG1 0.0426 51 H 0.6618 3.8452 -4.5435 H 1 LIG1 0.0391 52 H 0.6154 4.9966 -3.2076 H 1 LIG1 0.0391 53 H 1.2252 3.3575 -2.9710 H 1 LIG1 0.0391 54 H -0.1875 3.1402 4.7302 H 1 LIG1 0.0233 55 H 1.0722 3.3233 3.5294 H 1 LIG1 0.0233 56 H -0.5405 3.9668 3.2258 H 1 LIG1 0.0233 57 H -2.1020 1.5803 4.4136 H 1 LIG1 0.0233 58 H -2.5607 2.2302 2.8505 H 1 LIG1 0.0233 59 H -2.2132 0.5115 3.0345 H 1 LIG1 0.0233 60 H -3.9220 -2.6771 -2.1117 H 1 LIG1 0.0660 61 H -2.1958 -3.0058 -2.0739 H 1 LIG1 0.0660 62 H -3.2968 -3.8001 -0.9173 H 1 LIG1 0.0660 63 H -3.4826 9.2863 -9.2660 H 1 LIG1 0.0660 64 H -4.3507 7.7943 -9.5962 H 1 LIG1 0.0660 65 H -5.0309 9.0147 -8.4868 H 1 LIG1 0.0660 66 H -8.0864 7.0094 -8.5936 H 1 LIG1 0.0660 67 H -7.4162 5.3859 -8.6803 H 1 LIG1 0.0660 68 H -7.8647 6.0947 -7.1082 H 1 LIG1 0.0660 69 H -0.4342 -5.8673 0.0314 H 1 LIG1 0.0660 70 H 0.8754 -4.7075 -0.1493 H 1 LIG1 0.0660 71 H 0.1144 -4.9694 1.4404 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 14 1 4 1 22 1 5 2 5 ar 6 2 10 ar 7 3 4 3 8 5 6 ar 9 5 34 1 10 6 18 1 11 6 8 ar 12 7 11 ar 13 7 20 1 14 7 9 ar 15 8 12 ar 16 8 23 1 17 9 13 ar 18 9 24 1 19 10 12 ar 20 10 35 1 21 11 15 ar 22 11 36 1 23 12 37 1 24 13 17 ar 25 13 38 1 26 14 28 1 27 14 29 1 28 14 39 1 29 15 21 1 30 15 17 ar 31 16 26 1 32 16 19 1 33 16 27 1 34 17 40 1 35 18 30 1 36 19 21 1 37 19 41 1 38 19 42 1 39 20 31 1 40 21 43 1 41 21 44 1 42 22 25 1 43 22 45 1 44 22 46 1 45 23 33 1 46 24 32 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 @MOLECULE VERAPAMIL 71 72 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1688 1.0522 0.0520 C.3 1 LIG1 0.0846 2 C 0.2805 -0.1516 0.4264 C.ar 1 LIG1 -0.0236 3 C 1.0194 2.1448 1.0373 C.1 1 LIG1 0.0742 4 N 0.9046 3.0027 1.8066 N.1 1 LIG1 -0.1956 5 C -0.5092 -0.1696 1.5985 C.ar 1 LIG1 -0.0116 6 C -1.3292 -1.2684 1.9291 C.ar 1 LIG1 0.1618 7 C -4.6537 6.1194 -7.5633 C.ar 1 LIG1 0.1617 8 C -1.3456 -2.4141 1.0819 C.ar 1 LIG1 0.1615 9 C -4.0960 7.4325 -7.5240 C.ar 1 LIG1 0.1615 10 C 0.2404 -1.2807 -0.4172 C.ar 1 LIG1 -0.0534 11 C -4.5610 5.2931 -6.4240 C.ar 1 LIG1 -0.0131 12 C -0.5551 -2.3932 -0.0950 C.ar 1 LIG1 -0.0160 13 C -3.4922 7.8775 -6.3180 C.ar 1 LIG1 -0.0160 14 C 2.6721 0.6148 0.0195 C.3 1 LIG1 -0.0242 15 C -3.9574 5.7459 -5.2364 C.ar 1 LIG1 -0.0425 16 N -2.4790 3.1288 -2.8543 N.3 1 LIG1 -0.3050 17 C -3.4259 7.0457 -5.1865 C.ar 1 LIG1 -0.0548 18 O -2.0429 -1.1246 3.1024 O.3 1 LIG1 -0.4914 19 C -2.6225 3.9456 -4.0614 C.3 1 LIG1 0.0026 20 O -5.2792 5.5377 -8.6486 O.3 1 LIG1 -0.4914 21 C -3.8771 4.8377 -4.0243 C.3 1 LIG1 -0.0148 22 C 0.7241 1.6112 -1.3296 C.3 1 LIG1 -0.0290 23 O -2.1005 -3.5137 1.4386 O.3 1 LIG1 -0.4915 24 O -4.1324 8.2208 -8.6570 O.3 1 LIG1 -0.4915 25 C -0.7648 2.0014 -1.4274 C.3 1 LIG1 -0.0385 26 C -1.1170 2.5932 -2.8048 C.3 1 LIG1 -0.0013 27 C -3.4528 2.0378 -2.8640 C.3 1 LIG1 -0.0128 28 C 3.6525 1.7632 -0.3003 C.3 1 LIG1 -0.0609 29 C 3.1225 -0.0740 1.3255 C.3 1 LIG1 -0.0609 30 C -3.2631 -1.8305 3.2697 C.3 1 LIG1 0.0790 31 C -5.8952 6.3595 -9.6285 C.3 1 LIG1 0.0790 32 C -3.5792 9.5284 -8.6080 C.3 1 LIG1 0.0790 33 C -2.1135 -4.6491 0.5850 C.3 1 LIG1 0.0790 34 H -0.5128 0.6714 2.2746 H 1 LIG1 0.0658 35 H 0.8299 -1.3067 -1.3213 H 1 LIG1 0.0622 36 H -4.9707 4.2942 -6.4640 H 1 LIG1 0.0658 37 H -0.5300 -3.2302 -0.7754 H 1 LIG1 0.0655 38 H -3.0571 8.8611 -6.2316 H 1 LIG1 0.0655 39 H 2.7926 -0.1215 -0.7758 H 1 LIG1 0.0314 40 H -2.9568 7.4073 -4.2830 H 1 LIG1 0.0621 41 H -1.7584 4.6059 -4.1491 H 1 LIG1 0.0430 42 H -2.6212 3.3129 -4.9506 H 1 LIG1 0.0430 43 H -4.7887 4.2418 -3.9911 H 1 LIG1 0.0326 44 H -3.8752 5.4474 -3.1197 H 1 LIG1 0.0326 45 H 1.3097 2.4983 -1.5686 H 1 LIG1 0.0284 46 H 0.9499 0.8889 -2.1146 H 1 LIG1 0.0284 47 H -1.3802 1.1252 -1.2304 H 1 LIG1 0.0278 48 H -1.0040 2.7302 -0.6522 H 1 LIG1 0.0278 49 H -0.4136 3.4036 -3.0017 H 1 LIG1 0.0426 50 H -0.9684 1.8545 -3.5941 H 1 LIG1 0.0426 51 H -4.4742 2.4138 -2.8948 H 1 LIG1 0.0391 52 H -3.3070 1.3833 -3.7244 H 1 LIG1 0.0391 53 H -3.3820 1.4321 -1.9618 H 1 LIG1 0.0391 54 H 4.6827 1.4060 -0.2951 H 1 LIG1 0.0233 55 H 3.4799 2.1877 -1.2881 H 1 LIG1 0.0233 56 H 3.5871 2.5699 0.4300 H 1 LIG1 0.0233 57 H 4.1707 -0.3692 1.2713 H 1 LIG1 0.0233 58 H 3.0130 0.5887 2.1844 H 1 LIG1 0.0233 59 H 2.5531 -0.9804 1.5302 H 1 LIG1 0.0233 60 H -3.8552 -1.3379 4.0407 H 1 LIG1 0.0660 61 H -3.8599 -1.8403 2.3564 H 1 LIG1 0.0660 62 H -3.0855 -2.8529 3.6039 H 1 LIG1 0.0660 63 H -6.6122 5.7627 -10.1919 H 1 LIG1 0.0660 64 H -6.4426 7.1903 -9.1809 H 1 LIG1 0.0660 65 H -5.1637 6.7414 -10.3409 H 1 LIG1 0.0660 66 H -3.7053 10.0064 -9.5793 H 1 LIG1 0.0660 67 H -4.0861 10.1497 -7.8684 H 1 LIG1 0.0660 68 H -2.5104 9.5025 -8.3915 H 1 LIG1 0.0660 69 H -2.7651 -5.4107 1.0130 H 1 LIG1 0.0660 70 H -2.5031 -4.4018 -0.4034 H 1 LIG1 0.0660 71 H -1.1191 -5.0862 0.4859 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 14 1 4 1 22 1 5 2 5 ar 6 2 10 ar 7 3 4 3 8 5 6 ar 9 5 34 1 10 6 18 1 11 6 8 ar 12 7 11 ar 13 7 20 1 14 7 9 ar 15 8 12 ar 16 8 23 1 17 9 13 ar 18 9 24 1 19 10 12 ar 20 10 35 1 21 11 15 ar 22 11 36 1 23 12 37 1 24 13 17 ar 25 13 38 1 26 14 28 1 27 14 29 1 28 14 39 1 29 15 21 1 30 15 17 ar 31 16 26 1 32 16 19 1 33 16 27 1 34 17 40 1 35 18 30 1 36 19 21 1 37 19 41 1 38 19 42 1 39 20 31 1 40 21 43 1 41 21 44 1 42 22 25 1 43 22 45 1 44 22 46 1 45 23 33 1 46 24 32 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 70 33 69 1 71 33 70 1 72 33 71 1 @MOLECULE INDAPAMIDE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.3184 4.1649 1.0476 Cl 1 LIG1 -0.0815 2 S -0.5995 1.2452 -0.1365 S.O2 1 LIG1 0.0574 3 O -2.4185 -0.9834 4.4966 O.2 1 LIG1 -0.2687 4 O -1.0251 -0.1513 -0.3167 O.2 1 LIG1 -0.1532 5 O -1.0991 2.2967 -1.0354 O.2 1 LIG1 -0.1532 6 N -4.1784 0.0521 6.4851 N.pl3 1 LIG1 -0.2474 7 N -3.3977 0.7764 5.5658 N.am 1 LIG1 -0.2297 8 N 1.1182 1.2680 -0.2212 N.3 1 LIG1 -0.2035 9 C -3.5989 -0.2339 7.8151 C.3 1 LIG1 0.0437 10 C -4.1987 -1.5858 8.2826 C.3 1 LIG1 -0.0058 11 C -5.0804 -1.9664 7.1328 C.ar 1 LIG1 -0.0230 12 C -5.0195 -1.0070 6.1318 C.ar 1 LIG1 0.0511 13 C -2.0580 -0.2473 7.8807 C.3 1 LIG1 -0.0445 14 C -5.8717 -3.1210 7.0040 C.ar 1 LIG1 -0.0567 15 C -5.7582 -1.1583 4.9426 C.ar 1 LIG1 -0.0389 16 C -6.6171 -3.2864 5.8159 C.ar 1 LIG1 -0.0614 17 C -6.5601 -2.3114 4.7916 C.ar 1 LIG1 -0.0599 18 C -2.5757 0.2289 4.6486 C.2 1 LIG1 0.2603 19 C -1.8773 1.2076 3.7485 C.ar 1 LIG1 0.0401 20 C -1.5962 0.8547 2.4103 C.ar 1 LIG1 -0.0218 21 C -0.9227 1.7547 1.5575 C.ar 1 LIG1 0.1239 22 C -1.4548 2.4676 4.2307 C.ar 1 LIG1 -0.0481 23 C -0.5119 3.0200 2.0425 C.ar 1 LIG1 0.0673 24 C -0.7814 3.3657 3.3810 C.ar 1 LIG1 -0.0408 25 H -3.9600 0.5497 8.4822 H 1 LIG1 0.0518 26 H -3.4400 -2.3535 8.4395 H 1 LIG1 0.0332 27 H -4.7837 -1.4767 9.1961 H 1 LIG1 0.0332 28 H -1.7189 -0.4711 8.8923 H 1 LIG1 0.0248 29 H -1.6352 -1.0045 7.2197 H 1 LIG1 0.0248 30 H -1.6331 0.7190 7.6079 H 1 LIG1 0.0248 31 H -3.5104 1.7775 5.6299 H 1 LIG1 0.1733 32 H -5.9064 -3.8619 7.7891 H 1 LIG1 0.0621 33 H -5.7135 -0.4118 4.1635 H 1 LIG1 0.0637 34 H -7.2337 -4.1639 5.6876 H 1 LIG1 0.0618 35 H -7.1343 -2.4496 3.8873 H 1 LIG1 0.0618 36 H -1.9046 -0.1111 2.0368 H 1 LIG1 0.0645 37 H -1.6356 2.7564 5.2561 H 1 LIG1 0.0625 38 H -0.4662 4.3262 3.7617 H 1 LIG1 0.0633 39 H 1.4476 0.7981 -1.0639 H 1 LIG1 0.1442 40 H 1.4732 2.2227 -0.1699 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 21 1 6 3 18 2 7 6 7 1 8 6 9 1 9 6 12 1 10 7 18 am 11 7 31 1 12 8 39 1 13 8 40 1 14 9 10 1 15 9 13 1 16 9 25 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 ar 21 11 14 ar 22 12 15 ar 23 13 28 1 24 13 29 1 25 13 30 1 26 14 16 ar 27 14 32 1 28 15 17 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 35 1 33 18 19 1 34 19 20 ar 35 19 22 ar 36 20 21 ar 37 20 36 1 38 21 23 ar 39 22 24 ar 40 22 37 1 41 23 24 ar 42 24 38 1 @MOLECULE INDAPAMIDE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.9187 2.3287 1.3291 Cl 1 LIG1 -0.0815 2 S -1.0069 2.8626 -0.0516 S.O2 1 LIG1 0.0574 3 O -4.1622 1.8836 4.2908 O.2 1 LIG1 -0.2687 4 O -2.4400 2.8985 -0.3815 O.2 1 LIG1 -0.1532 5 O -0.1757 4.0645 -0.2183 O.2 1 LIG1 -0.1532 6 N -4.1594 -0.1962 6.1406 N.pl3 1 LIG1 -0.2474 7 N -3.0772 0.1943 5.3541 N.am 1 LIG1 -0.2297 8 N -0.3119 1.6065 -0.9988 N.3 1 LIG1 -0.2035 9 C -3.9471 0.0580 7.5770 C.3 1 LIG1 0.0437 10 C -4.4681 -1.1661 8.3685 C.3 1 LIG1 -0.0058 11 C -4.8151 -2.1138 7.2687 C.ar 1 LIG1 -0.0230 12 C -4.6152 -1.5129 6.0338 C.ar 1 LIG1 0.0511 13 C -4.6095 1.3727 8.0113 C.3 1 LIG1 -0.0445 14 C -5.2731 -3.4375 7.3869 C.ar 1 LIG1 -0.0567 15 C -4.8671 -2.2226 4.8439 C.ar 1 LIG1 -0.0389 16 C -5.5307 -4.1586 6.2005 C.ar 1 LIG1 -0.0614 17 C -5.3284 -3.5547 4.9367 C.ar 1 LIG1 -0.0599 18 C -3.1442 1.2182 4.4875 C.2 1 LIG1 0.2603 19 C -1.8938 1.4766 3.6956 C.ar 1 LIG1 0.0401 20 C -1.9872 1.9749 2.3774 C.ar 1 LIG1 -0.0218 21 C -0.8223 2.2429 1.6270 C.ar 1 LIG1 0.1239 22 C -0.6156 1.2685 4.2627 C.ar 1 LIG1 -0.0481 23 C 0.4549 2.0202 2.1961 C.ar 1 LIG1 0.0673 24 C 0.5471 1.5352 3.5151 C.ar 1 LIG1 -0.0408 25 H -2.8737 0.1387 7.7586 H 1 LIG1 0.0518 26 H -3.7067 -1.5857 9.0265 H 1 LIG1 0.0332 27 H -5.3597 -0.9392 8.9542 H 1 LIG1 0.0332 28 H -4.4441 1.5625 9.0719 H 1 LIG1 0.0248 29 H -4.2023 2.2185 7.4565 H 1 LIG1 0.0248 30 H -5.6860 1.3497 7.8386 H 1 LIG1 0.0248 31 H -2.2415 -0.3595 5.4732 H 1 LIG1 0.1733 32 H -5.4222 -3.8904 8.3560 H 1 LIG1 0.0621 33 H -4.7145 -1.7585 3.8805 H 1 LIG1 0.0637 34 H -5.8837 -5.1778 6.2581 H 1 LIG1 0.0618 35 H -5.5290 -4.1160 4.0361 H 1 LIG1 0.0618 36 H -2.9603 2.1485 1.9415 H 1 LIG1 0.0645 37 H -0.5116 0.9092 5.2764 H 1 LIG1 0.0625 38 H 1.5174 1.3694 3.9598 H 1 LIG1 0.0633 39 H -0.8944 0.7699 -0.9842 H 1 LIG1 0.1442 40 H -0.1422 1.9211 -1.9536 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 21 1 6 3 18 2 7 6 7 1 8 6 9 1 9 6 12 1 10 7 18 am 11 7 31 1 12 8 39 1 13 8 40 1 14 9 10 1 15 9 13 1 16 9 25 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 ar 21 11 14 ar 22 12 15 ar 23 13 28 1 24 13 29 1 25 13 30 1 26 14 16 ar 27 14 32 1 28 15 17 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 35 1 33 18 19 1 34 19 20 ar 35 19 22 ar 36 20 21 ar 37 20 36 1 38 21 23 ar 39 22 24 ar 40 22 37 1 41 23 24 ar 42 24 38 1 @MOLECULE INDAPAMIDE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.0940 4.1245 0.8127 Cl 1 LIG1 -0.0815 2 S -0.4188 0.9947 -0.0301 S.O2 1 LIG1 0.0574 3 O -2.3255 -0.8423 4.7351 O.2 1 LIG1 -0.2687 4 O -0.6781 -0.4531 -0.0501 O.2 1 LIG1 -0.1532 5 O -0.9628 1.8622 -1.0858 O.2 1 LIG1 -0.1532 6 N -4.3090 0.2218 6.4761 N.pl3 1 LIG1 -0.2474 7 N -3.5474 0.9144 5.5201 N.am 1 LIG1 -0.2297 8 N 1.2881 1.2051 -0.0186 N.3 1 LIG1 -0.2035 9 C -3.5660 -0.1799 7.6849 C.3 1 LIG1 0.0437 10 C -4.0654 -1.5857 8.1016 C.3 1 LIG1 -0.0058 11 C -5.0255 -1.9146 7.0038 C.ar 1 LIG1 -0.0230 12 C -5.1197 -0.8577 6.1091 C.ar 1 LIG1 0.0511 13 C -3.7244 0.8602 8.8023 C.3 1 LIG1 -0.0445 14 C -5.7546 -3.1033 6.8276 C.ar 1 LIG1 -0.0567 15 C -5.9572 -0.9450 4.9806 C.ar 1 LIG1 -0.0389 16 C -6.5999 -3.2027 5.7008 C.ar 1 LIG1 -0.0614 17 C -6.6998 -2.1303 4.7826 C.ar 1 LIG1 -0.0599 18 C -2.6129 0.3557 4.7255 C.2 1 LIG1 0.2603 19 C -1.9599 1.2900 3.7471 C.ar 1 LIG1 0.0401 20 C -1.5477 0.8094 2.4846 C.ar 1 LIG1 -0.0218 21 C -0.9151 1.6688 1.5615 C.ar 1 LIG1 0.1239 22 C -1.7105 2.6403 4.0835 C.ar 1 LIG1 -0.0481 23 C -0.6780 3.0232 1.8995 C.ar 1 LIG1 0.0673 24 C -1.0781 3.4982 3.1636 C.ar 1 LIG1 -0.0408 25 H -2.5049 -0.2596 7.4441 H 1 LIG1 0.0518 26 H -3.2537 -2.3127 8.1384 H 1 LIG1 0.0332 27 H -4.5835 -1.5823 9.0613 H 1 LIG1 0.0332 28 H -3.1720 0.5627 9.6939 H 1 LIG1 0.0248 29 H -3.3452 1.8331 8.4883 H 1 LIG1 0.0248 30 H -4.7708 0.9847 9.0828 H 1 LIG1 0.0248 31 H -3.7664 1.8976 5.4534 H 1 LIG1 0.1733 32 H -5.6689 -3.9180 7.5315 H 1 LIG1 0.0621 33 H -6.0306 -0.1253 4.2812 H 1 LIG1 0.0637 34 H -7.1723 -4.1040 5.5375 H 1 LIG1 0.0618 35 H -7.3483 -2.2188 3.9235 H 1 LIG1 0.0618 36 H -1.7235 -0.2240 2.2233 H 1 LIG1 0.0645 37 H -1.9943 3.0313 5.0500 H 1 LIG1 0.0625 38 H -0.8958 4.5283 3.4328 H 1 LIG1 0.0633 39 H 1.7254 0.6759 -0.7724 H 1 LIG1 0.1442 40 H 1.5340 2.1934 -0.0725 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 21 1 6 3 18 2 7 6 7 1 8 6 9 1 9 6 12 1 10 7 18 am 11 7 31 1 12 8 39 1 13 8 40 1 14 9 10 1 15 9 13 1 16 9 25 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 ar 21 11 14 ar 22 12 15 ar 23 13 28 1 24 13 29 1 25 13 30 1 26 14 16 ar 27 14 32 1 28 15 17 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 35 1 33 18 19 1 34 19 20 ar 35 19 22 ar 36 20 21 ar 37 20 36 1 38 21 23 ar 39 22 24 ar 40 22 37 1 41 23 24 ar 42 24 38 1 @MOLECULE INDAPAMIDE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.7396 2.8797 1.7089 Cl 1 LIG1 -0.0815 2 S -0.9006 2.3861 -0.1767 S.O2 1 LIG1 0.0574 3 O -4.5816 1.5404 3.7598 O.2 1 LIG1 -0.2687 4 O -2.1969 1.9726 -0.7357 O.2 1 LIG1 -0.1532 5 O -0.3520 3.7174 -0.4762 O.2 1 LIG1 -0.1532 6 N -4.5116 -0.0551 6.0441 N.pl3 1 LIG1 -0.2474 7 N -3.4007 0.4081 5.3362 N.am 1 LIG1 -0.2297 8 N 0.2631 1.2239 -0.6795 N.3 1 LIG1 -0.2035 9 C -4.6358 0.4307 7.4386 C.3 1 LIG1 0.0437 10 C -5.0880 -0.7643 8.3156 C.3 1 LIG1 -0.0058 11 C -5.1317 -1.8821 7.3261 C.ar 1 LIG1 -0.0230 12 C -4.7809 -1.4258 6.0635 C.ar 1 LIG1 0.0511 13 C -3.3737 1.1064 8.0181 C.3 1 LIG1 -0.0445 14 C -5.4501 -3.2298 7.5674 C.ar 1 LIG1 -0.0567 15 C -4.7302 -2.3119 4.9703 C.ar 1 LIG1 -0.0389 16 C -5.4055 -4.1277 6.4785 C.ar 1 LIG1 -0.0614 17 C -5.0468 -3.6714 5.1879 C.ar 1 LIG1 -0.0599 18 C -3.5071 1.1961 4.2540 C.2 1 LIG1 0.2603 19 C -2.2060 1.5945 3.6177 C.ar 1 LIG1 0.0401 20 C -2.1357 1.7836 2.2199 C.ar 1 LIG1 -0.0218 21 C -0.9265 2.1784 1.6094 C.ar 1 LIG1 0.1239 22 C -1.0524 1.8260 4.4017 C.ar 1 LIG1 -0.0481 23 C 0.2292 2.3959 2.3980 C.ar 1 LIG1 0.0673 24 C 0.1547 2.2193 3.7934 C.ar 1 LIG1 -0.0408 25 H -5.4381 1.1695 7.4331 H 1 LIG1 0.0518 26 H -4.3836 -0.9966 9.1153 H 1 LIG1 0.0332 27 H -6.0743 -0.5991 8.7499 H 1 LIG1 0.0332 28 H -3.5425 1.4155 9.0499 H 1 LIG1 0.0248 29 H -2.5184 0.4298 8.0136 H 1 LIG1 0.0248 30 H -3.1030 2.0025 7.4586 H 1 LIG1 0.0248 31 H -2.5083 0.1127 5.7042 H 1 LIG1 0.1733 32 H -5.7175 -3.5698 8.5571 H 1 LIG1 0.0621 33 H -4.4604 -1.9604 3.9852 H 1 LIG1 0.0637 34 H -5.6448 -5.1697 6.6322 H 1 LIG1 0.0618 35 H -5.0159 -4.3672 4.3625 H 1 LIG1 0.0618 36 H -3.0154 1.6208 1.6142 H 1 LIG1 0.0645 37 H -1.0811 1.7110 5.4757 H 1 LIG1 0.0625 38 H 1.0292 2.3903 4.4040 H 1 LIG1 0.0633 39 H 0.2277 1.0866 -1.6892 H 1 LIG1 0.1442 40 H 1.1998 1.4920 -0.3779 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 21 1 6 3 18 2 7 6 7 1 8 6 9 1 9 6 12 1 10 7 18 am 11 7 31 1 12 8 39 1 13 8 40 1 14 9 10 1 15 9 13 1 16 9 25 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 ar 21 11 14 ar 22 12 15 ar 23 13 28 1 24 13 29 1 25 13 30 1 26 14 16 ar 27 14 32 1 28 15 17 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 35 1 33 18 19 1 34 19 20 ar 35 19 22 ar 36 20 21 ar 37 20 36 1 38 21 23 ar 39 22 24 ar 40 22 37 1 41 23 24 ar 42 24 38 1 @MOLECULE CARPROFEN 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.1607 -10.1591 0.0984 Cl 1 LIG1 -0.0835 2 O -1.0756 1.3319 1.0314 O.3 1 LIG1 -0.4802 3 O -1.7960 -0.7615 1.6364 O.2 1 LIG1 -0.2503 4 N -1.9053 -5.2381 -1.0488 N.ar 1 LIG1 -0.3541 5 C 0.1787 -4.9000 -0.1601 C.ar 1 LIG1 0.0075 6 C -1.0016 -4.2630 -0.6400 C.ar 1 LIG1 0.0478 7 C -0.0326 -6.3193 -0.2915 C.ar 1 LIG1 0.0088 8 C -0.0576 -2.0553 -0.1749 C.ar 1 LIG1 -0.0320 9 C -1.3348 -6.4903 -0.8456 C.ar 1 LIG1 0.0476 10 C -0.1614 -0.5301 -0.1771 C.3 1 LIG1 0.0785 11 C -1.1177 -2.8600 -0.6481 C.ar 1 LIG1 -0.0338 12 C 1.2305 -4.0808 0.3092 C.ar 1 LIG1 -0.0517 13 C 1.1156 -2.6773 0.3028 C.ar 1 LIG1 -0.0571 14 C 0.7266 -7.4780 -0.0055 C.ar 1 LIG1 -0.0336 15 C -1.8513 -7.7752 -1.1012 C.ar 1 LIG1 -0.0364 16 C -0.5494 0.0270 -1.5607 C.3 1 LIG1 -0.0482 17 C 0.2111 -8.7641 -0.2608 C.ar 1 LIG1 0.0417 18 C -1.1086 -0.0279 0.9275 C.2 1 LIG1 0.3119 19 C -1.0772 -8.9131 -0.8085 C.ar 1 LIG1 -0.0414 20 H 0.8259 -0.1334 0.0638 H 1 LIG1 0.0459 21 H -2.0274 -2.4057 -1.0114 H 1 LIG1 0.0641 22 H -2.8242 -5.0649 -1.4300 H 1 LIG1 0.1659 23 H 2.1358 -4.5390 0.6788 H 1 LIG1 0.0624 24 H 1.9373 -2.0797 0.6693 H 1 LIG1 0.0621 25 H 1.7158 -7.3728 0.4149 H 1 LIG1 0.0639 26 H -2.8399 -7.8886 -1.5213 H 1 LIG1 0.0639 27 H 0.1491 -0.3151 -2.3248 H 1 LIG1 0.0241 28 H -1.5494 -0.2858 -1.8619 H 1 LIG1 0.0241 29 H -0.5304 1.1172 -1.5733 H 1 LIG1 0.0241 30 H -1.4722 -9.8991 -1.0041 H 1 LIG1 0.0633 31 H -1.6489 1.6505 1.7113 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 2 31 1 4 3 18 2 5 4 6 ar 6 4 9 ar 7 4 22 1 8 5 6 ar 9 5 7 ar 10 5 12 ar 11 6 11 ar 12 7 9 ar 13 7 14 ar 14 8 10 1 15 8 11 ar 16 8 13 ar 17 9 15 ar 18 10 16 1 19 10 18 1 20 10 20 1 21 11 21 1 22 12 13 ar 23 12 23 1 24 13 24 1 25 14 17 ar 26 14 25 1 27 15 19 ar 28 15 26 1 29 16 27 1 30 16 28 1 31 16 29 1 32 17 19 ar 33 19 30 1 @MOLECULE CARPROFEN 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.0011 -10.1897 0.2980 Cl 1 LIG1 -0.0835 2 O -0.1593 1.4902 -0.0889 O.3 1 LIG1 -0.4802 3 O 0.5730 -0.3488 -1.2504 O.2 1 LIG1 -0.2503 4 N -1.4244 -5.1578 -1.6333 N.ar 1 LIG1 -0.3541 5 C -0.1858 -4.9666 0.2841 C.ar 1 LIG1 0.0075 6 C -0.9805 -4.2627 -0.6655 C.ar 1 LIG1 0.0478 7 C -0.1574 -6.3441 -0.1376 C.ar 1 LIG1 0.0088 8 C -0.6464 -2.1611 0.5400 C.ar 1 LIG1 -0.0320 9 C -0.9359 -6.4242 -1.3291 C.ar 1 LIG1 0.0476 10 C -0.8833 -0.6592 0.6983 C.3 1 LIG1 0.0785 11 C -1.2084 -2.8792 -0.5388 C.ar 1 LIG1 -0.0338 12 C 0.3688 -4.2339 1.3580 C.ar 1 LIG1 -0.0517 13 C 0.1426 -2.8498 1.4857 C.ar 1 LIG1 -0.0571 14 C 0.4367 -7.5314 0.3503 C.ar 1 LIG1 -0.0336 15 C -1.1091 -7.6493 -2.0016 C.ar 1 LIG1 -0.0364 16 C -2.3810 -0.2973 0.6649 C.3 1 LIG1 -0.0482 17 C 0.2642 -8.7578 -0.3213 C.ar 1 LIG1 0.0417 18 C -0.0763 0.1505 -0.3327 C.2 1 LIG1 0.3119 19 C -0.5083 -8.8172 -1.4967 C.ar 1 LIG1 -0.0414 20 H -0.5040 -0.3686 1.6790 H 1 LIG1 0.0459 21 H -1.8095 -2.3714 -1.2782 H 1 LIG1 0.0641 22 H -2.0054 -4.9259 -2.4260 H 1 LIG1 0.1659 23 H 0.9757 -4.7439 2.0914 H 1 LIG1 0.0624 24 H 0.5817 -2.3187 2.3175 H 1 LIG1 0.0621 25 H 1.0310 -7.4949 1.2514 H 1 LIG1 0.0639 26 H -1.7017 -7.6939 -2.9034 H 1 LIG1 0.0639 27 H -2.9310 -0.8582 1.4210 H 1 LIG1 0.0241 28 H -2.5419 0.7616 0.8704 H 1 LIG1 0.0241 29 H -2.8330 -0.5145 -0.3031 H 1 LIG1 0.0241 30 H -0.6403 -9.7574 -2.0116 H 1 LIG1 0.0633 31 H 0.3380 1.9964 -0.7125 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 2 31 1 4 3 18 2 5 4 6 ar 6 4 9 ar 7 4 22 1 8 5 6 ar 9 5 7 ar 10 5 12 ar 11 6 11 ar 12 7 9 ar 13 7 14 ar 14 8 10 1 15 8 11 ar 16 8 13 ar 17 9 15 ar 18 10 16 1 19 10 18 1 20 10 20 1 21 11 21 1 22 12 13 ar 23 12 23 1 24 13 24 1 25 14 17 ar 26 14 25 1 27 15 19 ar 28 15 26 1 29 16 27 1 30 16 28 1 31 16 29 1 32 17 19 ar 33 19 30 1 @MOLECULE BUPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.4242 8.1553 -0.9393 Cl 1 LIG1 -0.0835 2 O -0.4229 3.2470 -2.8213 O.2 1 LIG1 -0.2904 3 N 1.4737 0.9558 -1.0054 N.3 1 LIG1 -0.3022 4 C 0.2850 0.5343 -0.2520 C.3 1 LIG1 0.0114 5 C 1.3346 1.7195 -2.2666 C.3 1 LIG1 0.0687 6 C -0.2531 1.6781 0.6320 C.3 1 LIG1 -0.0473 7 C -0.8157 -0.0230 -1.1782 C.3 1 LIG1 -0.0473 8 C 0.7889 -0.5959 0.6639 C.3 1 LIG1 -0.0473 9 C 2.6900 1.8304 -2.9879 C.3 1 LIG1 -0.0424 10 C 0.6249 3.0932 -2.1935 C.2 1 LIG1 0.1797 11 C 1.2157 4.2191 -1.3990 C.ar 1 LIG1 0.0204 12 C 0.6382 5.5070 -1.5134 C.ar 1 LIG1 -0.0328 13 C 2.3096 4.0500 -0.5148 C.ar 1 LIG1 -0.0511 14 C 1.1442 6.5958 -0.7772 C.ar 1 LIG1 0.0416 15 C 2.8159 5.1383 0.2220 C.ar 1 LIG1 -0.0597 16 C 2.2353 6.4123 0.0910 C.ar 1 LIG1 -0.0433 17 H 2.1518 1.3676 -0.3812 H 1 LIG1 0.1231 18 H 0.7257 1.1054 -2.9301 H 1 LIG1 0.0540 19 H -0.9950 1.3042 1.3383 H 1 LIG1 0.0247 20 H 0.5421 2.1448 1.2145 H 1 LIG1 0.0247 21 H -0.7479 2.4572 0.0549 H 1 LIG1 0.0247 22 H -1.6299 -0.4575 -0.5974 H 1 LIG1 0.0247 23 H -1.2563 0.7514 -1.8059 H 1 LIG1 0.0247 24 H -0.4294 -0.8051 -1.8329 H 1 LIG1 0.0247 25 H -0.0175 -0.9958 1.2797 H 1 LIG1 0.0247 26 H 1.1977 -1.4267 0.0867 H 1 LIG1 0.0247 27 H 1.5714 -0.2482 1.3399 H 1 LIG1 0.0247 28 H 2.5961 2.3797 -3.9257 H 1 LIG1 0.0249 29 H 3.4494 2.3296 -2.3877 H 1 LIG1 0.0249 30 H 3.0738 0.8400 -3.2345 H 1 LIG1 0.0249 31 H -0.2020 5.6764 -2.1716 H 1 LIG1 0.0639 32 H 2.7824 3.0922 -0.3752 H 1 LIG1 0.0625 33 H 3.6512 4.9939 0.8913 H 1 LIG1 0.0618 34 H 2.6250 7.2454 0.6574 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 10 2 3 3 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 5 18 1 12 6 19 1 13 6 20 1 14 6 21 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 12 31 1 29 13 15 ar 30 13 32 1 31 14 16 ar 32 15 16 ar 33 15 33 1 34 16 34 1 @MOLECULE BUPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.4306 8.1187 -1.4323 Cl 1 LIG1 -0.0835 2 O -0.2429 3.5863 1.2796 O.2 1 LIG1 -0.2904 3 N 1.4978 1.0116 -0.2967 N.3 1 LIG1 -0.3022 4 C 0.2504 0.4883 -0.8698 C.3 1 LIG1 0.0114 5 C 1.4645 1.9695 0.8324 C.3 1 LIG1 0.0687 6 C -0.3632 1.4814 -1.8779 C.3 1 LIG1 -0.0473 7 C 0.6773 -0.7800 -1.6308 C.3 1 LIG1 -0.0473 8 C -0.7665 0.0996 0.2233 C.3 1 LIG1 -0.0473 9 C 2.8759 2.1791 1.4099 C.3 1 LIG1 -0.0424 10 C 0.7481 3.3217 0.5990 C.2 1 LIG1 0.1797 11 C 1.2669 4.2986 -0.4132 C.ar 1 LIG1 0.0204 12 C 0.6984 5.5947 -0.4594 C.ar 1 LIG1 -0.0328 13 C 2.2823 3.9771 -1.3475 C.ar 1 LIG1 -0.0511 14 C 1.1377 6.5452 -1.4012 C.ar 1 LIG1 0.0416 15 C 2.7218 4.9271 -2.2897 C.ar 1 LIG1 -0.0597 16 C 2.1516 6.2122 -2.3172 C.ar 1 LIG1 -0.0433 17 H 2.1196 1.3100 -1.0338 H 1 LIG1 0.1231 18 H 0.9155 1.4769 1.6348 H 1 LIG1 0.0540 19 H -1.1616 1.0075 -2.4499 H 1 LIG1 0.0247 20 H -0.8090 2.3487 -1.3942 H 1 LIG1 0.0247 21 H 0.3786 1.8393 -2.5927 H 1 LIG1 0.0247 22 H -0.1776 -1.2643 -2.1043 H 1 LIG1 0.0247 23 H 1.3989 -0.5544 -2.4174 H 1 LIG1 0.0247 24 H 1.1354 -1.5120 -0.9639 H 1 LIG1 0.0247 25 H -1.6261 -0.4132 -0.2094 H 1 LIG1 0.0247 26 H -0.3243 -0.5716 0.9606 H 1 LIG1 0.0247 27 H -1.1540 0.9698 0.7530 H 1 LIG1 0.0247 28 H 2.8607 2.8729 2.2514 H 1 LIG1 0.0249 29 H 3.2815 1.2369 1.7795 H 1 LIG1 0.0249 30 H 3.5806 2.5668 0.6754 H 1 LIG1 0.0249 31 H -0.0833 5.8771 0.2312 H 1 LIG1 0.0639 32 H 2.7436 3.0039 -1.3703 H 1 LIG1 0.0625 33 H 3.4977 4.6674 -2.9949 H 1 LIG1 0.0618 34 H 2.4901 6.9389 -3.0411 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 10 2 3 3 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 5 18 1 12 6 19 1 13 6 20 1 14 6 21 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 12 31 1 29 13 15 ar 30 13 32 1 31 14 16 ar 32 15 16 ar 33 15 33 1 34 16 34 1 @MOLECULE TIOCONAZOLE 36 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.3336 -2.9439 1.9087 Cl 1 LIG1 -0.0831 2 CL 8.0790 -4.5201 -2.4502 Cl 1 LIG1 -0.0835 3 CL 0.6633 0.5868 1.6887 Cl 1 LIG1 -0.0755 4 S 0.9254 2.5414 -0.5297 S.2 1 LIG1 -0.0849 5 O 3.1850 -1.2065 1.0358 O.3 1 LIG1 -0.3655 6 N 2.1580 -3.9259 1.1853 N.ar 1 LIG1 -0.3340 7 N 2.7673 -5.7616 2.3191 N.ar 1 LIG1 -0.2441 8 C 3.0400 -1.9906 -0.1450 C.3 1 LIG1 0.1032 9 C 1.9204 -3.0293 0.0698 C.3 1 LIG1 0.0546 10 C 4.3400 -2.6186 -0.6598 C.ar 1 LIG1 0.0012 11 C 3.8223 0.0537 0.8606 C.3 1 LIG1 0.0754 12 C 5.3924 -3.0703 0.1848 C.ar 1 LIG1 0.0480 13 C 4.4716 -2.7817 -2.0573 C.ar 1 LIG1 -0.0533 14 C 1.8903 -3.6847 2.5266 C.ar 1 LIG1 0.0241 15 C 2.9520 1.0583 0.1599 C.ar 1 LIG1 0.0036 16 C 2.6650 -5.1656 1.1383 C.ar 1 LIG1 0.0960 17 C 6.5439 -3.6545 -0.3805 C.ar 1 LIG1 -0.0247 18 C 5.6243 -3.3658 -2.6138 C.ar 1 LIG1 -0.0430 19 C 6.6634 -3.8021 -1.7741 C.ar 1 LIG1 0.0424 20 C 2.2723 -4.8150 3.2132 C.ar 1 LIG1 0.0454 21 C 3.3988 1.8893 -0.9137 C.ar 1 LIG1 -0.0479 22 C 1.6403 1.3134 0.4737 C.ar 1 LIG1 0.0834 23 C 2.4279 2.7326 -1.3910 C.ar 1 LIG1 -0.0226 24 H 2.6756 -1.3319 -0.9346 H 1 LIG1 0.0665 25 H 0.9794 -2.5111 0.2589 H 1 LIG1 0.0521 26 H 1.7685 -3.6211 -0.8339 H 1 LIG1 0.0521 27 H 4.7736 -0.0734 0.3425 H 1 LIG1 0.0611 28 H 4.0729 0.4275 1.8534 H 1 LIG1 0.0611 29 H 3.6797 -2.4565 -2.7163 H 1 LIG1 0.0622 30 H 1.4688 -2.7514 2.8706 H 1 LIG1 0.0825 31 H 2.9716 -5.6400 0.2174 H 1 LIG1 0.1029 32 H 7.3421 -3.9952 0.2625 H 1 LIG1 0.0647 33 H 5.7085 -3.4800 -3.6847 H 1 LIG1 0.0632 34 H 2.2284 -5.0185 4.2729 H 1 LIG1 0.0845 35 H 4.4070 1.8387 -1.2981 H 1 LIG1 0.0627 36 H 2.5043 3.4530 -2.1921 H 1 LIG1 0.0694 @BOND 1 1 12 1 2 2 19 1 3 3 22 1 4 4 22 ar 5 4 23 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 14 ar 10 6 16 ar 11 7 16 ar 12 7 20 ar 13 8 9 1 14 8 10 1 15 8 24 1 16 9 25 1 17 9 26 1 18 10 12 ar 19 10 13 ar 20 11 15 1 21 11 27 1 22 11 28 1 23 12 17 ar 24 13 18 ar 25 13 29 1 26 14 20 ar 27 14 30 1 28 15 21 ar 29 15 22 ar 30 16 31 1 31 17 19 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 20 34 1 36 21 23 ar 37 21 35 1 38 23 36 1 @MOLECULE TIOCONAZOLE 36 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.9506 -4.6000 -0.8650 Cl 1 LIG1 -0.0831 2 CL 8.0920 -4.4660 -2.4677 Cl 1 LIG1 -0.0835 3 CL 0.0120 0.1362 0.9418 Cl 1 LIG1 -0.0755 4 S 0.9099 2.5545 -0.5262 S.2 1 LIG1 -0.0849 5 O 2.1641 -1.9047 -0.1466 O.3 1 LIG1 -0.3655 6 N 3.1050 -3.2537 2.2523 N.ar 1 LIG1 -0.3340 7 N 1.7958 -5.0027 2.7552 N.ar 1 LIG1 -0.2441 8 C 3.4771 -1.6617 0.3504 C.3 1 LIG1 0.1032 9 C 3.4968 -1.9095 1.8724 C.3 1 LIG1 0.0546 10 C 4.5901 -2.4153 -0.3861 C.ar 1 LIG1 0.0012 11 C 1.8604 -1.2992 -1.3980 C.3 1 LIG1 0.0754 12 C 4.4354 -3.7165 -0.9409 C.ar 1 LIG1 0.0480 13 C 5.8487 -1.7798 -0.4825 C.ar 1 LIG1 -0.0533 14 C 3.9446 -4.3133 2.5713 C.ar 1 LIG1 0.0241 15 C 1.6759 0.1888 -1.3002 C.ar 1 LIG1 0.0036 16 C 1.8593 -3.7296 2.3868 C.ar 1 LIG1 0.0960 17 C 5.5246 -4.3391 -1.5836 C.ar 1 LIG1 -0.0247 18 C 6.9309 -2.4080 -1.1257 C.ar 1 LIG1 -0.0430 19 C 6.7686 -3.6899 -1.6787 C.ar 1 LIG1 0.0424 20 C 3.1309 -5.3817 2.8734 C.ar 1 LIG1 0.0454 21 C 2.2600 1.1260 -2.2075 C.ar 1 LIG1 -0.0479 22 C 0.9158 0.8240 -0.3499 C.ar 1 LIG1 0.0834 23 C 1.9459 2.4303 -1.9216 C.ar 1 LIG1 -0.0226 24 H 3.6841 -0.5976 0.2278 H 1 LIG1 0.0665 25 H 4.4862 -1.7016 2.2816 H 1 LIG1 0.0521 26 H 2.8108 -1.2154 2.3600 H 1 LIG1 0.0521 27 H 0.9365 -1.7518 -1.7580 H 1 LIG1 0.0611 28 H 2.6227 -1.5542 -2.1353 H 1 LIG1 0.0611 29 H 5.9916 -0.7967 -0.0579 H 1 LIG1 0.0622 30 H 5.0208 -4.2236 2.5529 H 1 LIG1 0.0825 31 H 0.9795 -3.1292 2.2058 H 1 LIG1 0.1029 32 H 5.4043 -5.3261 -2.0056 H 1 LIG1 0.0647 33 H 7.8849 -1.9057 -1.1920 H 1 LIG1 0.0632 34 H 3.4013 -6.3855 3.1660 H 1 LIG1 0.0845 35 H 2.8875 0.8149 -3.0299 H 1 LIG1 0.0627 36 H 2.2576 3.3222 -2.4450 H 1 LIG1 0.0694 @BOND 1 1 12 1 2 2 19 1 3 3 22 1 4 4 22 ar 5 4 23 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 14 ar 10 6 16 ar 11 7 16 ar 12 7 20 ar 13 8 9 1 14 8 10 1 15 8 24 1 16 9 25 1 17 9 26 1 18 10 12 ar 19 10 13 ar 20 11 15 1 21 11 27 1 22 11 28 1 23 12 17 ar 24 13 18 ar 25 13 29 1 26 14 20 ar 27 14 30 1 28 15 21 ar 29 15 22 ar 30 16 31 1 31 17 19 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 20 34 1 36 21 23 ar 37 21 35 1 38 23 36 1 @MOLECULE BUPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.9551 7.9132 1.1182 Cl 1 LIG1 -0.0835 2 O 0.2760 3.2204 2.9916 O.2 1 LIG1 -0.2904 3 N 1.3590 0.6656 0.8836 N.3 1 LIG1 -0.3022 4 C 0.0191 0.5553 0.2913 C.3 1 LIG1 0.0114 5 C 1.5587 1.3748 2.1683 C.3 1 LIG1 0.0687 6 C -0.3574 1.8335 -0.4855 C.3 1 LIG1 -0.0473 7 C 0.1337 -0.6091 -0.7093 C.3 1 LIG1 -0.0473 8 C -1.0500 0.2063 1.3474 C.3 1 LIG1 -0.0473 9 C 2.9856 1.1475 2.6992 C.3 1 LIG1 -0.0424 10 C 1.1726 2.8728 2.2229 C.2 1 LIG1 0.1797 11 C 1.8940 3.8809 1.3796 C.ar 1 LIG1 0.0204 12 C 1.6405 5.2566 1.6000 C.ar 1 LIG1 -0.0328 13 C 2.7987 3.5216 0.3503 C.ar 1 LIG1 -0.0511 14 C 2.2791 6.2441 0.8252 C.ar 1 LIG1 0.0416 15 C 3.4374 4.5086 -0.4251 C.ar 1 LIG1 -0.0597 16 C 3.1798 5.8705 -0.1882 C.ar 1 LIG1 -0.0433 17 H 2.0261 0.9500 0.1814 H 1 LIG1 0.1231 18 H 0.9181 0.8761 2.8955 H 1 LIG1 0.0540 19 H -1.2490 1.6690 -1.0914 H 1 LIG1 0.0247 20 H -0.5858 2.6714 0.1707 H 1 LIG1 0.0247 21 H 0.4405 2.1435 -1.1613 H 1 LIG1 0.0247 22 H -0.8143 -0.7895 -1.2173 H 1 LIG1 0.0247 23 H 0.8807 -0.4074 -1.4785 H 1 LIG1 0.0247 24 H 0.4162 -1.5382 -0.2118 H 1 LIG1 0.0247 25 H -2.0089 -0.0080 0.8744 H 1 LIG1 0.0247 26 H -0.7683 -0.6744 1.9258 H 1 LIG1 0.0247 27 H -1.2207 1.0251 2.0463 H 1 LIG1 0.0247 28 H 3.7540 1.4980 2.0114 H 1 LIG1 0.0249 29 H 3.1392 1.6547 3.6526 H 1 LIG1 0.0249 30 H 3.1655 0.0856 2.8693 H 1 LIG1 0.0249 31 H 0.9518 5.5721 2.3707 H 1 LIG1 0.0639 32 H 3.0221 2.4917 0.1265 H 1 LIG1 0.0625 33 H 4.1256 4.2189 -1.2056 H 1 LIG1 0.0618 34 H 3.6706 6.6257 -0.7845 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 10 2 3 3 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 5 18 1 12 6 19 1 13 6 20 1 14 6 21 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 12 31 1 29 13 15 ar 30 13 32 1 31 14 16 ar 32 15 16 ar 33 15 33 1 34 16 34 1 @MOLECULE BUPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.1581 7.8180 1.6807 Cl 1 LIG1 -0.0835 2 O -0.0513 3.7821 -0.9991 O.2 1 LIG1 -0.2904 3 N 1.2478 0.7621 0.1563 N.3 1 LIG1 -0.3022 4 C 0.0257 0.5062 0.9305 C.3 1 LIG1 0.0114 5 C 1.2594 1.7809 -0.9184 C.3 1 LIG1 0.0687 6 C -0.1471 1.5392 2.0628 C.3 1 LIG1 -0.0473 7 C -1.2251 0.4487 0.0291 C.3 1 LIG1 -0.0473 8 C 0.2518 -0.8791 1.5628 C.3 1 LIG1 -0.0473 9 C 2.5607 1.6944 -1.7361 C.3 1 LIG1 -0.0424 10 C 0.9453 3.2428 -0.5181 C.2 1 LIG1 0.1797 11 C 1.8505 3.9935 0.4119 C.ar 1 LIG1 0.0204 12 C 1.6323 5.3800 0.5997 C.ar 1 LIG1 -0.0328 13 C 2.8993 3.3748 1.1361 C.ar 1 LIG1 -0.0511 14 C 2.4433 6.1290 1.4742 C.ar 1 LIG1 0.0416 15 C 3.7104 4.1231 2.0110 C.ar 1 LIG1 -0.0597 16 C 3.4848 5.5008 2.1803 C.ar 1 LIG1 -0.0433 17 H 2.0390 0.8511 0.7769 H 1 LIG1 0.1231 18 H 0.4791 1.4913 -1.6223 H 1 LIG1 0.0540 19 H -0.9286 1.2259 2.7558 H 1 LIG1 0.0247 20 H 0.7695 1.6594 2.6414 H 1 LIG1 0.0247 21 H -0.4425 2.5201 1.6945 H 1 LIG1 0.0247 22 H -2.0980 0.1222 0.5952 H 1 LIG1 0.0247 23 H -1.4718 1.4220 -0.3948 H 1 LIG1 0.0247 24 H -1.0914 -0.2519 -0.7961 H 1 LIG1 0.0247 25 H -0.6028 -1.1821 2.1688 H 1 LIG1 0.0247 26 H 0.3977 -1.6474 0.8020 H 1 LIG1 0.0247 27 H 1.1289 -0.8877 2.2116 H 1 LIG1 0.0247 28 H 2.5736 2.4320 -2.5397 H 1 LIG1 0.0249 29 H 3.4524 1.8506 -1.1305 H 1 LIG1 0.0249 30 H 2.6551 0.7129 -2.2015 H 1 LIG1 0.0249 31 H 0.8383 5.8881 0.0714 H 1 LIG1 0.0639 32 H 3.1058 2.3214 1.0454 H 1 LIG1 0.0625 33 H 4.5070 3.6374 2.5553 H 1 LIG1 0.0618 34 H 4.1079 6.0725 2.8522 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 10 2 3 3 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 5 18 1 12 6 19 1 13 6 20 1 14 6 21 1 15 7 22 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 12 31 1 29 13 15 ar 30 13 32 1 31 14 16 ar 32 15 16 ar 33 15 33 1 34 16 34 1 @MOLECULE TIOCONAZOLE 36 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.6373 -1.6038 -1.8584 Cl 1 LIG1 -0.0831 2 CL 8.9568 -2.6916 1.1497 Cl 1 LIG1 -0.0835 3 CL -0.9011 -0.6794 0.1516 Cl 1 LIG1 -0.0755 4 S -0.6303 2.0006 1.4088 S.2 1 LIG1 -0.0849 5 O 2.2097 -1.6576 1.0469 O.3 1 LIG1 -0.3655 6 N 2.7544 -4.7762 -0.9515 N.ar 1 LIG1 -0.3340 7 N 3.9044 -6.4250 -1.9447 N.ar 1 LIG1 -0.2441 8 C 2.8798 -2.8352 0.6023 C.3 1 LIG1 0.1032 9 C 2.2438 -3.4474 -0.6687 C.3 1 LIG1 0.0546 10 C 4.4156 -2.7544 0.6636 C.ar 1 LIG1 0.0012 11 C 2.3734 -0.4765 0.2768 C.3 1 LIG1 0.0754 12 C 5.2486 -2.2426 -0.3735 C.ar 1 LIG1 0.0480 13 C 5.0315 -3.2309 1.8451 C.ar 1 LIG1 -0.0533 14 C 2.4541 -5.9503 -0.2729 C.ar 1 LIG1 0.0241 15 C 1.4844 0.6162 0.7841 C.ar 1 LIG1 0.0036 16 C 3.6059 -5.1326 -1.9233 C.ar 1 LIG1 0.0960 17 C 6.6490 -2.2306 -0.2106 C.ar 1 LIG1 -0.0247 18 C 6.4294 -3.2146 1.9997 C.ar 1 LIG1 -0.0430 19 C 7.2413 -2.7148 0.9685 C.ar 1 LIG1 0.0424 20 C 3.1676 -6.9540 -0.8879 C.ar 1 LIG1 0.0454 21 C 1.9517 1.8408 1.3539 C.ar 1 LIG1 -0.0479 22 C 0.1141 0.5733 0.7495 C.ar 1 LIG1 0.0834 23 C 0.9393 2.6832 1.7382 C.ar 1 LIG1 -0.0226 24 H 2.6069 -3.5447 1.3846 H 1 LIG1 0.0665 25 H 1.1667 -3.5337 -0.5202 H 1 LIG1 0.0521 26 H 2.3611 -2.8267 -1.5531 H 1 LIG1 0.0521 27 H 2.1367 -0.6718 -0.7686 H 1 LIG1 0.0611 28 H 3.4147 -0.1572 0.3169 H 1 LIG1 0.0611 29 H 4.4288 -3.6196 2.6530 H 1 LIG1 0.0622 30 H 1.7789 -5.9738 0.5699 H 1 LIG1 0.0825 31 H 4.0208 -4.4290 -2.6300 H 1 LIG1 0.1029 32 H 7.2761 -1.8423 -0.9998 H 1 LIG1 0.0647 33 H 6.8764 -3.5861 2.9102 H 1 LIG1 0.0632 34 H 3.2057 -8.0079 -0.6542 H 1 LIG1 0.0845 35 H 3.0039 2.0597 1.4629 H 1 LIG1 0.0627 36 H 1.0199 3.6597 2.1926 H 1 LIG1 0.0694 @BOND 1 1 12 1 2 2 19 1 3 3 22 1 4 4 22 ar 5 4 23 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 14 ar 10 6 16 ar 11 7 16 ar 12 7 20 ar 13 8 9 1 14 8 10 1 15 8 24 1 16 9 25 1 17 9 26 1 18 10 12 ar 19 10 13 ar 20 11 15 1 21 11 27 1 22 11 28 1 23 12 17 ar 24 13 18 ar 25 13 29 1 26 14 20 ar 27 14 30 1 28 15 21 ar 29 15 22 ar 30 16 31 1 31 17 19 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 20 34 1 36 21 23 ar 37 21 35 1 38 23 36 1 @MOLECULE TIOCONAZOLE 36 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.7617 -4.9292 1.2856 Cl 1 LIG1 -0.0831 2 CL 8.8008 -3.1154 1.8687 Cl 1 LIG1 -0.0835 3 CL -0.7918 -1.4736 0.0005 Cl 1 LIG1 -0.0755 4 S -0.4489 1.2135 1.2139 S.2 1 LIG1 -0.0849 5 O 2.0574 -2.6647 0.6824 O.3 1 LIG1 -0.3655 6 N 2.9342 -3.8437 -1.8302 N.ar 1 LIG1 -0.3340 7 N 3.6611 -5.8790 -2.4268 N.ar 1 LIG1 -0.2441 8 C 3.1184 -2.0734 -0.0624 C.3 1 LIG1 0.1032 9 C 2.9447 -2.4192 -1.5554 C.3 1 LIG1 0.0546 10 C 4.5232 -2.3937 0.4604 C.ar 1 LIG1 0.0012 11 C 1.8057 -2.0847 1.9572 C.3 1 LIG1 0.0754 12 C 4.8842 -3.6331 1.0590 C.ar 1 LIG1 0.0480 13 C 5.5158 -1.4004 0.3011 C.ar 1 LIG1 -0.0533 14 C 1.8524 -4.7090 -1.7299 C.ar 1 LIG1 0.0241 15 C 1.1486 -0.7364 1.8685 C.ar 1 LIG1 0.0036 16 C 3.9591 -4.5983 -2.2502 C.ar 1 LIG1 0.0960 17 C 6.2090 -3.8435 1.4920 C.ar 1 LIG1 -0.0247 18 C 6.8359 -1.6182 0.7362 C.ar 1 LIG1 -0.0430 19 C 7.1834 -2.8417 1.3341 C.ar 1 LIG1 0.0424 20 C 2.3107 -5.9550 -2.0933 C.ar 1 LIG1 0.0454 21 C 1.5629 0.4040 2.6238 C.ar 1 LIG1 -0.0479 22 C 0.0685 -0.4415 1.0744 C.ar 1 LIG1 0.0834 23 C 0.8086 1.5233 2.3796 C.ar 1 LIG1 -0.0226 24 H 3.0000 -0.9906 -0.0009 H 1 LIG1 0.0665 25 H 1.9998 -2.0081 -1.9130 H 1 LIG1 0.0521 26 H 3.7287 -1.9496 -2.1510 H 1 LIG1 0.0521 27 H 2.7274 -2.0366 2.5384 H 1 LIG1 0.0611 28 H 1.1500 -2.7679 2.4970 H 1 LIG1 0.0611 29 H 5.2664 -0.4564 -0.1614 H 1 LIG1 0.0622 30 H 0.8761 -4.3751 -1.4099 H 1 LIG1 0.0825 31 H 4.9481 -4.2005 -2.4251 H 1 LIG1 0.1029 32 H 6.4803 -4.7846 1.9476 H 1 LIG1 0.0647 33 H 7.5807 -0.8463 0.6084 H 1 LIG1 0.0632 34 H 1.7766 -6.8926 -2.1410 H 1 LIG1 0.0845 35 H 2.3946 0.3659 3.3121 H 1 LIG1 0.0627 36 H 0.9137 2.5069 2.8133 H 1 LIG1 0.0694 @BOND 1 1 12 1 2 2 19 1 3 3 22 1 4 4 22 ar 5 4 23 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 14 ar 10 6 16 ar 11 7 16 ar 12 7 20 ar 13 8 9 1 14 8 10 1 15 8 24 1 16 9 25 1 17 9 26 1 18 10 12 ar 19 10 13 ar 20 11 15 1 21 11 27 1 22 11 28 1 23 12 17 ar 24 13 18 ar 25 13 29 1 26 14 20 ar 27 14 30 1 28 15 21 ar 29 15 22 ar 30 16 31 1 31 17 19 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 20 34 1 36 21 23 ar 37 21 35 1 38 23 36 1 @MOLECULE PRAZIQUANTEL 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.3351 -1.3753 1.0928 O.2 1 LIG1 -0.2753 2 O -0.3423 3.4283 1.0507 O.2 1 LIG1 -0.2739 3 N 0.3355 1.3060 0.5784 N.am 1 LIG1 -0.2913 4 N -2.2938 0.4989 0.3685 N.am 1 LIG1 -0.2903 5 C 0.0767 -0.0588 0.0598 C.3 1 LIG1 0.0672 6 C -4.0280 0.6274 2.1920 C.3 1 LIG1 0.0358 7 C -1.3598 -0.2196 -0.4984 C.3 1 LIG1 0.0380 8 C -5.2921 1.2239 1.5346 C.3 1 LIG1 -0.0419 9 C -4.4339 -0.2511 3.3996 C.3 1 LIG1 -0.0419 10 C -3.1870 -0.1537 1.1576 C.2 1 LIG1 0.2191 11 C -6.1271 2.0242 2.5479 C.3 1 LIG1 -0.0524 12 C -5.2614 0.5482 4.4197 C.3 1 LIG1 -0.0524 13 C 1.1467 -0.5296 -0.9376 C.ar 1 LIG1 -0.0223 14 C 1.7365 1.5363 0.9371 C.3 1 LIG1 0.0194 15 C -2.0617 1.9465 0.3379 C.3 1 LIG1 0.0913 16 C -6.5070 1.1631 3.7627 C.3 1 LIG1 -0.0530 17 C 2.5917 1.4869 -0.3335 C.3 1 LIG1 -0.0115 18 C -0.6018 2.2834 0.6806 C.2 1 LIG1 0.2335 19 C 2.3369 0.2193 -1.1320 C.ar 1 LIG1 -0.0409 20 C 0.9748 -1.7363 -1.6548 C.ar 1 LIG1 -0.0565 21 C 3.3082 -0.2186 -2.0558 C.ar 1 LIG1 -0.0582 22 C 1.9494 -2.1711 -2.5731 C.ar 1 LIG1 -0.0614 23 C 3.1136 -1.4095 -2.7788 C.ar 1 LIG1 -0.0615 24 H 0.1584 -0.7199 0.9241 H 1 LIG1 0.0566 25 H -3.4195 1.4274 2.6114 H 1 LIG1 0.0394 26 H -1.6179 -1.2713 -0.6225 H 1 LIG1 0.0486 27 H -1.4191 0.2164 -1.4972 H 1 LIG1 0.0486 28 H -5.0224 1.8714 0.6996 H 1 LIG1 0.0272 29 H -5.9037 0.4240 1.1140 H 1 LIG1 0.0272 30 H -5.0202 -1.1092 3.0666 H 1 LIG1 0.0272 31 H -3.5454 -0.6541 3.8876 H 1 LIG1 0.0272 32 H -5.5611 2.8956 2.8797 H 1 LIG1 0.0265 33 H -7.0284 2.4061 2.0675 H 1 LIG1 0.0265 34 H -5.5584 -0.0985 5.2458 H 1 LIG1 0.0265 35 H -4.6466 1.3388 4.8519 H 1 LIG1 0.0265 36 H 1.8996 2.4785 1.4622 H 1 LIG1 0.0468 37 H 2.0524 0.7525 1.6274 H 1 LIG1 0.0468 38 H -2.2571 2.3023 -0.6743 H 1 LIG1 0.0560 39 H -2.7216 2.5318 0.9737 H 1 LIG1 0.0560 40 H -7.0533 1.7647 4.4897 H 1 LIG1 0.0265 41 H -7.1840 0.3676 3.4485 H 1 LIG1 0.0265 42 H 2.3695 2.3456 -0.9681 H 1 LIG1 0.0328 43 H 3.6484 1.5502 -0.0713 H 1 LIG1 0.0328 44 H 0.0956 -2.3449 -1.5093 H 1 LIG1 0.0621 45 H 4.2110 0.3552 -2.2063 H 1 LIG1 0.0620 46 H 1.8036 -3.0916 -3.1190 H 1 LIG1 0.0618 47 H 3.8614 -1.7433 -3.4831 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 18 2 3 3 5 1 4 3 14 1 5 3 18 am 6 4 7 1 7 4 10 am 8 4 15 1 9 5 7 1 10 5 13 1 11 5 24 1 12 6 8 1 13 6 9 1 14 6 10 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 12 1 22 9 30 1 23 9 31 1 24 11 16 1 25 11 32 1 26 11 33 1 27 12 16 1 28 12 34 1 29 12 35 1 30 13 19 ar 31 13 20 ar 32 14 17 1 33 14 36 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 17 43 1 43 19 21 ar 44 20 22 ar 45 20 44 1 46 21 23 ar 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE PRAZIQUANTEL 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.5343 -1.0425 0.4689 O.2 1 LIG1 -0.2753 2 O 0.2100 2.7955 2.2360 O.2 1 LIG1 -0.2739 3 N 0.2822 1.4165 0.4305 N.am 1 LIG1 -0.2913 4 N -1.7492 -0.1468 1.5347 N.am 1 LIG1 -0.2903 5 C -0.0926 0.1448 -0.2420 C.3 1 LIG1 0.0672 6 C -4.0909 0.3966 2.2888 C.3 1 LIG1 0.0358 7 C -0.7700 -0.8602 0.7167 C.3 1 LIG1 0.0380 8 C -4.4576 1.7913 1.7352 C.3 1 LIG1 -0.0419 9 C -5.3781 -0.4357 2.4990 C.3 1 LIG1 -0.0419 10 C -3.0858 -0.3144 1.3562 C.2 1 LIG1 0.2191 11 C -5.4439 2.5207 2.6622 C.3 1 LIG1 -0.0524 12 C -6.3637 0.2860 3.4329 C.3 1 LIG1 -0.0524 13 C 1.0590 -0.4470 -1.0597 C.ar 1 LIG1 -0.0223 14 C 1.1631 2.3553 -0.2952 C.3 1 LIG1 0.0194 15 C -1.1191 0.8336 2.4259 C.3 1 LIG1 0.0913 16 C -6.7114 1.6842 2.8980 C.3 1 LIG1 -0.0530 17 C 1.5402 1.9208 -1.7231 C.3 1 LIG1 -0.0115 18 C -0.1426 1.7570 1.6755 C.2 1 LIG1 0.2335 19 C 1.8649 0.4459 -1.7939 C.ar 1 LIG1 -0.0409 20 C 1.3284 -1.8345 -1.1308 C.ar 1 LIG1 -0.0565 21 C 2.9349 -0.0280 -2.5795 C.ar 1 LIG1 -0.0582 22 C 2.3987 -2.3100 -1.9139 C.ar 1 LIG1 -0.0614 23 C 3.2028 -1.4084 -2.6367 C.ar 1 LIG1 -0.0615 24 H -0.8504 0.4247 -0.9760 H 1 LIG1 0.0566 25 H -3.6485 0.4990 3.2789 H 1 LIG1 0.0394 26 H -0.0278 -1.3031 1.3832 H 1 LIG1 0.0486 27 H -1.2079 -1.6906 0.1612 H 1 LIG1 0.0486 28 H -3.5634 2.4024 1.6080 H 1 LIG1 0.0272 29 H -4.9009 1.6917 0.7430 H 1 LIG1 0.0272 30 H -5.8719 -0.6229 1.5440 H 1 LIG1 0.0272 31 H -5.1306 -1.4130 2.9157 H 1 LIG1 0.0272 32 H -4.9604 2.7299 3.6173 H 1 LIG1 0.0265 33 H -5.7115 3.4870 2.2336 H 1 LIG1 0.0265 34 H -7.2729 -0.3058 3.5429 H 1 LIG1 0.0265 35 H -5.9288 0.3723 4.4294 H 1 LIG1 0.0265 36 H 0.7182 3.3514 -0.3273 H 1 LIG1 0.0468 37 H 2.0847 2.4459 0.2827 H 1 LIG1 0.0468 38 H -1.8221 1.4820 2.9436 H 1 LIG1 0.0560 39 H -0.5679 0.3007 3.2014 H 1 LIG1 0.0560 40 H -7.3717 2.1973 3.5977 H 1 LIG1 0.0265 41 H -7.2651 1.5897 1.9630 H 1 LIG1 0.0265 42 H 0.7056 2.1118 -2.3987 H 1 LIG1 0.0328 43 H 2.3793 2.5150 -2.0868 H 1 LIG1 0.0328 44 H 0.7300 -2.5532 -0.5929 H 1 LIG1 0.0621 45 H 3.5488 0.6616 -3.1402 H 1 LIG1 0.0620 46 H 2.6017 -3.3697 -1.9616 H 1 LIG1 0.0618 47 H 4.0216 -1.7759 -3.2376 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 18 2 3 3 5 1 4 3 14 1 5 3 18 am 6 4 7 1 7 4 10 am 8 4 15 1 9 5 7 1 10 5 13 1 11 5 24 1 12 6 8 1 13 6 9 1 14 6 10 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 12 1 22 9 30 1 23 9 31 1 24 11 16 1 25 11 32 1 26 11 33 1 27 12 16 1 28 12 34 1 29 12 35 1 30 13 19 ar 31 13 20 ar 32 14 17 1 33 14 36 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 17 43 1 43 19 21 ar 44 20 22 ar 45 20 44 1 46 21 23 ar 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE PRAZIQUANTEL 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.9547 -1.3976 -1.5076 O.2 1 LIG1 -0.2753 2 O -1.4270 3.4527 0.9771 O.2 1 LIG1 -0.2739 3 N -0.1916 1.5768 0.6008 N.am 1 LIG1 -0.2913 4 N -2.4935 0.1497 0.0782 N.am 1 LIG1 -0.2903 5 C -0.0681 0.1066 0.4535 C.3 1 LIG1 0.0672 6 C -4.1588 0.6501 -1.7454 C.3 1 LIG1 0.0358 7 C -1.4126 -0.6285 0.6832 C.3 1 LIG1 0.0380 8 C -4.2792 0.3304 -3.2548 C.3 1 LIG1 -0.0419 9 C -5.5518 0.5660 -1.0833 C.3 1 LIG1 -0.0419 10 C -3.1531 -0.2792 -1.0297 C.2 1 LIG1 0.2191 11 C -5.2773 1.2723 -3.9481 C.3 1 LIG1 -0.0524 12 C -6.5576 1.5039 -1.7712 C.3 1 LIG1 -0.0524 13 C 1.0715 -0.4830 1.2991 C.ar 1 LIG1 -0.0223 14 C 1.0957 2.2745 0.5739 C.3 1 LIG1 0.0194 15 C -2.6764 1.4410 0.7487 C.3 1 LIG1 0.0913 16 C -6.6578 1.2087 -3.2760 C.3 1 LIG1 -0.0530 17 C 1.9059 1.8750 1.8117 C.3 1 LIG1 -0.0115 18 C -1.3628 2.2379 0.7894 C.2 1 LIG1 0.2335 19 C 2.0006 0.3653 1.9566 C.ar 1 LIG1 -0.0409 20 C 1.2304 -1.8840 1.4085 C.ar 1 LIG1 -0.0565 21 C 3.0378 -0.1871 2.7362 C.ar 1 LIG1 -0.0582 22 C 2.2698 -2.4305 2.1850 C.ar 1 LIG1 -0.0614 23 C 3.1703 -1.5826 2.8544 C.ar 1 LIG1 -0.0615 24 H 0.2119 -0.0600 -0.5880 H 1 LIG1 0.0566 25 H -3.7905 1.6739 -1.6979 H 1 LIG1 0.0394 26 H -1.6108 -0.7105 1.7534 H 1 LIG1 0.0486 27 H -1.3685 -1.6532 0.3146 H 1 LIG1 0.0486 28 H -3.3041 0.4151 -3.7365 H 1 LIG1 0.0272 29 H -4.6083 -0.6998 -3.4011 H 1 LIG1 0.0272 30 H -5.9232 -0.4591 -1.1301 H 1 LIG1 0.0272 31 H -5.4903 0.8189 -0.0243 H 1 LIG1 0.0272 32 H -4.9001 2.2953 -3.9152 H 1 LIG1 0.0265 33 H -5.3655 1.0094 -5.0027 H 1 LIG1 0.0265 34 H -7.5389 1.4013 -1.3069 H 1 LIG1 0.0265 35 H -6.2518 2.5401 -1.6212 H 1 LIG1 0.0265 36 H 1.6314 1.9817 -0.3304 H 1 LIG1 0.0468 37 H 0.9986 3.3599 0.5238 H 1 LIG1 0.0468 38 H -3.4614 2.0682 0.3331 H 1 LIG1 0.0560 39 H -2.9829 1.2508 1.7779 H 1 LIG1 0.0560 40 H -7.3364 1.9181 -3.7506 H 1 LIG1 0.0265 41 H -7.0911 0.2189 -3.4255 H 1 LIG1 0.0265 42 H 2.9076 2.3024 1.7524 H 1 LIG1 0.0328 43 H 1.4402 2.2800 2.7109 H 1 LIG1 0.0328 44 H 0.5596 -2.5576 0.8977 H 1 LIG1 0.0621 45 H 3.7409 0.4599 3.2402 H 1 LIG1 0.0620 46 H 2.3770 -3.5022 2.2653 H 1 LIG1 0.0618 47 H 3.9679 -2.0019 3.4498 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 18 2 3 3 5 1 4 3 14 1 5 3 18 am 6 4 7 1 7 4 10 am 8 4 15 1 9 5 7 1 10 5 13 1 11 5 24 1 12 6 8 1 13 6 9 1 14 6 10 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 12 1 22 9 30 1 23 9 31 1 24 11 16 1 25 11 32 1 26 11 33 1 27 12 16 1 28 12 34 1 29 12 35 1 30 13 19 ar 31 13 20 ar 32 14 17 1 33 14 36 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 17 43 1 43 19 21 ar 44 20 22 ar 45 20 44 1 46 21 23 ar 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE PRAZIQUANTEL 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.9575 -1.3680 -1.4947 O.2 1 LIG1 -0.2753 2 O -1.2720 3.5777 0.2003 O.2 1 LIG1 -0.2739 3 N -0.2050 1.7097 0.9645 N.am 1 LIG1 -0.2913 4 N -2.4223 0.2974 -0.0642 N.am 1 LIG1 -0.2903 5 C -0.3648 0.3110 1.4310 C.3 1 LIG1 0.0672 6 C -4.1787 0.6544 -1.8432 C.3 1 LIG1 0.0358 7 C -1.3136 -0.4958 0.4984 C.3 1 LIG1 0.0380 8 C -4.3809 0.2019 -3.3093 C.3 1 LIG1 -0.0419 9 C -5.5345 0.6354 -1.1028 C.3 1 LIG1 -0.0419 10 C -3.1348 -0.2123 -1.1034 C.2 1 LIG1 0.2191 11 C -5.4149 1.0831 -4.0295 C.3 1 LIG1 -0.0524 12 C -6.5761 1.5132 -1.8163 C.3 1 LIG1 -0.0524 13 C 0.9350 -0.4276 1.7748 C.ar 1 LIG1 -0.0223 14 C 1.1222 2.3462 0.9866 C.3 1 LIG1 0.0194 15 C -2.6174 1.6317 0.5269 C.3 1 LIG1 0.0913 16 C -6.7572 1.0861 -3.2814 C.3 1 LIG1 -0.0530 17 C 2.0266 1.8196 2.1057 C.3 1 LIG1 -0.0115 18 C -1.2949 2.4008 0.5610 C.2 1 LIG1 0.2335 19 C 2.0913 0.3108 2.1076 C.ar 1 LIG1 -0.0409 20 C 0.9935 -1.8411 1.8164 C.ar 1 LIG1 -0.0565 21 C 3.2905 -0.3473 2.4503 C.ar 1 LIG1 -0.0582 22 C 2.1913 -2.4991 2.1562 C.ar 1 LIG1 -0.0614 23 C 3.3416 -1.7529 2.4705 C.ar 1 LIG1 -0.0615 24 H -0.8748 0.3973 2.3924 H 1 LIG1 0.0566 25 H -3.8080 1.6763 -1.9091 H 1 LIG1 0.0394 26 H -1.7304 -1.3546 1.0261 H 1 LIG1 0.0486 27 H -0.7160 -0.8854 -0.3287 H 1 LIG1 0.0486 28 H -3.4333 0.2385 -3.8487 H 1 LIG1 0.0272 29 H -4.7175 -0.8356 -3.3450 H 1 LIG1 0.0272 30 H -5.9074 -0.3882 -1.0390 H 1 LIG1 0.0272 31 H -5.4174 0.9804 -0.0751 H 1 LIG1 0.0272 32 H -5.0365 2.1031 -4.1081 H 1 LIG1 0.0265 33 H -5.5597 0.7278 -5.0501 H 1 LIG1 0.0265 34 H -7.5309 1.4568 -1.2928 H 1 LIG1 0.0265 35 H -6.2627 2.5572 -1.7757 H 1 LIG1 0.0265 36 H 1.5927 2.1536 0.0215 H 1 LIG1 0.0468 37 H 1.0544 3.4309 1.0847 H 1 LIG1 0.0468 38 H -3.3731 2.2486 0.0471 H 1 LIG1 0.0560 39 H -2.9662 1.5027 1.5522 H 1 LIG1 0.0560 40 H -7.4604 1.7537 -3.7801 H 1 LIG1 0.0265 41 H -7.1979 0.0890 -3.3188 H 1 LIG1 0.0265 42 H 3.0282 2.2382 2.0001 H 1 LIG1 0.0328 43 H 1.6483 2.1465 3.0749 H 1 LIG1 0.0328 44 H 0.1263 -2.4425 1.5919 H 1 LIG1 0.0621 45 H 4.1725 0.2230 2.7027 H 1 LIG1 0.0620 46 H 2.2257 -3.5784 2.1797 H 1 LIG1 0.0618 47 H 4.2596 -2.2577 2.7335 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 18 2 3 3 5 1 4 3 14 1 5 3 18 am 6 4 7 1 7 4 10 am 8 4 15 1 9 5 7 1 10 5 13 1 11 5 24 1 12 6 8 1 13 6 9 1 14 6 10 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 11 1 19 8 28 1 20 8 29 1 21 9 12 1 22 9 30 1 23 9 31 1 24 11 16 1 25 11 32 1 26 11 33 1 27 12 16 1 28 12 34 1 29 12 35 1 30 13 19 ar 31 13 20 ar 32 14 17 1 33 14 36 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 17 19 1 41 17 42 1 42 17 43 1 43 19 21 ar 44 20 22 ar 45 20 44 1 46 21 23 ar 47 21 45 1 48 22 23 ar 49 22 46 1 50 23 47 1 @MOLECULE SULCONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 1.5351 2.0757 1.1163 H 1 LIG1 0.0479 2 C -0.1887 0.8825 0.6088 C.ar 1 LIG1 -0.0144 3 C 0.5821 -0.2731 0.3142 C.ar 1 LIG1 0.0466 4 N 0.6660 3.7617 2.9930 N.ar 1 LIG1 -0.3355 5 N 1.1127 5.8830 3.5638 N.ar 1 LIG1 -0.2441 6 C 0.4551 2.1926 1.0636 C.3 1 LIG1 0.0498 7 C 0.2443 5.0336 3.0307 C.ar 1 LIG1 0.0959 8 C -0.0563 -1.4587 -0.1026 C.ar 1 LIG1 -0.0247 9 C -1.5953 0.8178 0.4727 C.ar 1 LIG1 -0.0547 10 S 0.1211 3.4671 -0.1950 S.3 1 LIG1 -0.1462 11 C -0.0449 2.6138 2.4628 C.3 1 LIG1 0.0401 12 C 2.1933 5.0775 3.9154 C.ar 1 LIG1 0.0454 13 C 1.9284 3.7709 3.5720 C.ar 1 LIG1 0.0240 14 C -1.4563 -1.5094 -0.2320 C.ar 1 LIG1 0.0424 15 CL 2.3064 -0.2874 0.4488 Cl 1 LIG1 -0.0832 16 C 1.7225 4.3200 -0.2542 C.3 1 LIG1 0.0194 17 C -2.2265 -0.3688 0.0558 C.ar 1 LIG1 -0.0430 18 C 1.3633 7.8856 -2.6950 C.ar 1 LIG1 0.0410 19 C 1.6025 5.5652 -1.1079 C.ar 1 LIG1 -0.0375 20 CL -2.2256 -2.9665 -0.7434 Cl 1 LIG1 -0.0835 21 CL 1.2176 9.3047 -3.6656 Cl 1 LIG1 -0.0835 22 C 1.6958 6.6541 -3.2927 C.ar 1 LIG1 -0.0431 23 C 1.1489 7.9578 -1.3046 C.ar 1 LIG1 -0.0431 24 C 1.2674 6.7994 -0.5121 C.ar 1 LIG1 -0.0564 25 C 1.8145 5.4952 -2.5008 C.ar 1 LIG1 -0.0564 26 H -0.7156 5.3461 2.6461 H 1 LIG1 0.1029 27 H 0.5333 -2.3359 -0.3253 H 1 LIG1 0.0647 28 H -2.2018 1.6862 0.6845 H 1 LIG1 0.0622 29 H -1.1115 2.8408 2.4473 H 1 LIG1 0.0506 30 H 0.0881 1.7903 3.1657 H 1 LIG1 0.0506 31 H 3.0712 5.4965 4.3847 H 1 LIG1 0.0845 32 H 2.5194 2.8738 3.6843 H 1 LIG1 0.0825 33 H 2.0461 4.5948 0.7486 H 1 LIG1 0.0425 34 H 2.4784 3.6497 -0.6646 H 1 LIG1 0.0425 35 H -3.3016 -0.4016 -0.0439 H 1 LIG1 0.0632 36 H 1.8588 6.5966 -4.3589 H 1 LIG1 0.0632 37 H 0.8925 8.9008 -0.8446 H 1 LIG1 0.0632 38 H 1.0992 6.8603 0.5535 H 1 LIG1 0.0621 39 H 2.0662 4.5528 -2.9650 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 11 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 17 ar 18 9 28 1 19 10 16 1 20 11 29 1 21 11 30 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 17 ar 26 14 20 1 27 16 19 1 28 16 33 1 29 16 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE SULCONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H -0.6766 2.8002 1.2592 H 1 LIG1 0.0479 2 C -0.1028 0.9232 0.3651 C.ar 1 LIG1 -0.0144 3 C -1.4338 0.4301 0.3230 C.ar 1 LIG1 0.0466 4 N 1.3982 3.4873 2.7895 N.ar 1 LIG1 -0.3355 5 N 1.0022 5.2697 4.0896 N.ar 1 LIG1 -0.2441 6 C 0.2324 2.3068 0.9229 C.3 1 LIG1 0.0498 7 C 0.5621 4.1028 3.6369 C.ar 1 LIG1 0.0959 8 C -1.6941 -0.8521 -0.2013 C.ar 1 LIG1 -0.0247 9 C 0.9429 0.1084 -0.1286 C.ar 1 LIG1 -0.0547 10 S 0.9172 3.3210 -0.4271 S.3 1 LIG1 -0.1462 11 C 1.1963 2.2132 2.1261 C.3 1 LIG1 0.0401 12 C 2.2475 5.4146 3.4828 C.ar 1 LIG1 0.0454 13 C 2.5032 4.3227 2.6847 C.ar 1 LIG1 0.0240 14 C -0.6442 -1.6524 -0.6873 C.ar 1 LIG1 0.0424 15 CL -2.7760 1.3556 0.9006 Cl 1 LIG1 -0.0832 16 C 0.1302 4.9220 -0.0914 C.3 1 LIG1 0.0194 17 C 0.6763 -1.1707 -0.6511 C.ar 1 LIG1 -0.0430 18 C 1.7693 7.9172 -2.7641 C.ar 1 LIG1 0.0410 19 C 0.6982 5.9712 -1.0245 C.ar 1 LIG1 -0.0375 20 CL -0.9761 -3.2200 -1.3269 Cl 1 LIG1 -0.0835 21 CL 2.4239 9.1076 -3.8278 Cl 1 LIG1 -0.0835 22 C 0.6420 7.1676 -3.1536 C.ar 1 LIG1 -0.0431 23 C 2.3626 7.6935 -1.5062 C.ar 1 LIG1 -0.0431 24 C 1.8287 6.7215 -0.6379 C.ar 1 LIG1 -0.0564 25 C 0.1074 6.1954 -2.2857 C.ar 1 LIG1 -0.0564 26 H -0.3947 3.6900 3.9216 H 1 LIG1 0.1029 27 H -2.7079 -1.2240 -0.2311 H 1 LIG1 0.0647 28 H 1.9624 0.4650 -0.1133 H 1 LIG1 0.0622 29 H 0.7978 1.5164 2.8648 H 1 LIG1 0.0506 30 H 2.1677 1.8221 1.8218 H 1 LIG1 0.0506 31 H 2.8589 6.2860 3.6656 H 1 LIG1 0.0845 32 H 3.3527 4.0816 2.0625 H 1 LIG1 0.0825 33 H -0.9479 4.8353 -0.2298 H 1 LIG1 0.0425 34 H 0.2999 5.2217 0.9416 H 1 LIG1 0.0425 35 H 1.4860 -1.7802 -1.0249 H 1 LIG1 0.0632 36 H 0.1869 7.3365 -4.1185 H 1 LIG1 0.0632 37 H 3.2281 8.2661 -1.2065 H 1 LIG1 0.0632 38 H 2.2895 6.5518 0.3244 H 1 LIG1 0.0621 39 H -0.7551 5.6211 -2.5911 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 11 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 17 ar 18 9 28 1 19 10 16 1 20 11 29 1 21 11 30 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 17 ar 26 14 20 1 27 16 19 1 28 16 33 1 29 16 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ECONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 1.4080 2.2533 -1.0417 H 1 LIG1 0.0665 2 C -0.2698 1.8225 0.2362 C.ar 1 LIG1 0.0012 3 C -0.2190 0.4137 0.0889 C.ar 1 LIG1 0.0480 4 N 0.3691 3.9310 -2.8814 N.ar 1 LIG1 -0.3340 5 N 1.7586 4.5419 -4.5308 N.ar 1 LIG1 -0.2441 6 C 0.4948 2.7478 -0.7080 C.3 1 LIG1 0.1032 7 C 1.2442 3.5464 -3.8203 C.ar 1 LIG1 0.0960 8 C -0.9485 -0.4133 0.9664 C.ar 1 LIG1 -0.0247 9 C -1.0778 2.3797 1.2532 C.ar 1 LIG1 -0.0533 10 C -0.3487 3.0815 -1.9508 C.3 1 LIG1 0.0546 11 O 0.8658 3.9766 -0.0916 O.3 1 LIG1 -0.3656 12 C 1.1558 5.6782 -3.9962 C.ar 1 LIG1 0.0454 13 C 0.2995 5.3144 -2.9816 C.ar 1 LIG1 0.0241 14 C -1.7381 0.1512 1.9855 C.ar 1 LIG1 0.0424 15 CL 0.7179 -0.3316 -1.1588 Cl 1 LIG1 -0.0831 16 C -1.8045 1.5494 2.1270 C.ar 1 LIG1 -0.0430 17 C 1.9701 3.8764 0.7971 C.3 1 LIG1 0.0736 18 C 2.8460 7.6502 2.7530 C.ar 1 LIG1 0.0410 19 C 2.2755 5.2017 1.4679 C.ar 1 LIG1 -0.0218 20 CL -2.6282 -0.8691 3.0547 Cl 1 LIG1 -0.0835 21 CL 3.1951 9.1480 3.5350 Cl 1 LIG1 -0.0835 22 C 1.5105 7.2822 2.4987 C.ar 1 LIG1 -0.0431 23 C 3.8963 6.7928 2.3711 C.ar 1 LIG1 -0.0431 24 C 3.6115 5.5697 1.7329 C.ar 1 LIG1 -0.0550 25 C 1.2256 6.0592 1.8606 C.ar 1 LIG1 -0.0550 26 H 1.5121 2.5129 -3.9848 H 1 LIG1 0.1029 27 H -0.9050 -1.4868 0.8542 H 1 LIG1 0.0647 28 H -1.1432 3.4517 1.3696 H 1 LIG1 0.0622 29 H -0.6386 2.1687 -2.4729 H 1 LIG1 0.0521 30 H -1.2713 3.5863 -1.6609 H 1 LIG1 0.0521 31 H 1.3838 6.6623 -4.3783 H 1 LIG1 0.0845 32 H -0.3319 5.9085 -2.3375 H 1 LIG1 0.0825 33 H -2.4142 1.9869 2.9039 H 1 LIG1 0.0632 34 H 1.7707 3.1394 1.5759 H 1 LIG1 0.0610 35 H 2.8495 3.5381 0.2468 H 1 LIG1 0.0610 36 H 0.7033 7.9363 2.7940 H 1 LIG1 0.0632 37 H 4.9210 7.0715 2.5684 H 1 LIG1 0.0632 38 H 4.4227 4.9163 1.4466 H 1 LIG1 0.0621 39 H 0.1985 5.7820 1.6732 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 10 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 16 ar 18 9 28 1 19 10 29 1 20 10 30 1 21 11 17 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 16 ar 26 14 20 1 27 16 33 1 28 17 19 1 29 17 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ECONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H -0.8590 3.6412 -1.1809 H 1 LIG1 0.0665 2 C -0.5843 1.8676 -0.0171 C.ar 1 LIG1 0.0012 3 C 0.2462 1.0290 0.7721 C.ar 1 LIG1 0.0480 4 N 1.1746 3.5717 -2.9586 N.ar 1 LIG1 -0.3340 5 N 2.6038 5.1074 -3.7491 N.ar 1 LIG1 -0.2441 6 C -0.0264 3.0089 -0.8663 C.3 1 LIG1 0.1032 7 C 2.3975 4.1159 -2.8920 C.ar 1 LIG1 0.0960 8 C -0.3249 -0.0141 1.5284 C.ar 1 LIG1 -0.0247 9 C -1.9764 1.6294 -0.0413 C.ar 1 LIG1 -0.0533 10 C 0.6497 2.4891 -2.1486 C.3 1 LIG1 0.0546 11 O 0.8967 3.8351 -0.1663 O.3 1 LIG1 -0.3656 12 C 1.3963 5.2090 -4.4361 C.ar 1 LIG1 0.0454 13 C 0.5101 4.2703 -3.9578 C.ar 1 LIG1 0.0241 14 C -1.7141 -0.2365 1.5032 C.ar 1 LIG1 0.0424 15 CL 1.9617 1.2385 0.8410 Cl 1 LIG1 -0.0831 16 C -2.5403 0.5856 0.7160 C.ar 1 LIG1 -0.0430 17 C 0.3195 4.6468 0.8458 C.3 1 LIG1 0.0736 18 C 3.2572 7.2724 2.6627 C.ar 1 LIG1 0.0410 19 C 1.3527 5.5544 1.4837 C.ar 1 LIG1 -0.0218 20 CL -2.4018 -1.5168 2.4329 Cl 1 LIG1 -0.0835 21 CL 4.4233 8.3196 3.3841 Cl 1 LIG1 -0.0835 22 C 2.2879 6.6382 3.4642 C.ar 1 LIG1 -0.0431 23 C 3.2719 7.0531 1.2714 C.ar 1 LIG1 -0.0431 24 C 2.3197 6.1985 0.6826 C.ar 1 LIG1 -0.0550 25 C 1.3355 5.7831 2.8758 C.ar 1 LIG1 -0.0550 26 H 3.1506 3.7826 -2.1927 H 1 LIG1 0.1029 27 H 0.3081 -0.6495 2.1304 H 1 LIG1 0.0647 28 H -2.6235 2.2508 -0.6430 H 1 LIG1 0.0622 29 H 1.4709 1.8127 -1.9108 H 1 LIG1 0.0521 30 H -0.0614 1.9201 -2.7488 H 1 LIG1 0.0521 31 H 1.2584 5.9451 -5.2145 H 1 LIG1 0.0845 32 H -0.5099 4.0503 -4.2368 H 1 LIG1 0.0825 33 H -3.6069 0.4164 0.6911 H 1 LIG1 0.0632 34 H -0.1391 4.0204 1.6121 H 1 LIG1 0.0610 35 H -0.4667 5.2728 0.4217 H 1 LIG1 0.0610 36 H 2.2731 6.8076 4.5309 H 1 LIG1 0.0632 37 H 4.0119 7.5409 0.6540 H 1 LIG1 0.0632 38 H 2.3343 6.0380 -0.3858 H 1 LIG1 0.0621 39 H 0.5939 5.3029 3.4973 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 10 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 16 ar 18 9 28 1 19 10 29 1 20 10 30 1 21 11 17 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 16 ar 26 14 20 1 27 16 33 1 28 17 19 1 29 17 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE KETOPROFEN 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6227 0.7606 0.8366 O.3 1 LIG1 -0.4802 2 O -1.2307 -6.5652 2.3895 O.2 1 LIG1 -0.2867 3 O -0.3035 -0.4426 1.1684 O.2 1 LIG1 -0.2503 4 C 1.7203 -1.5983 0.4009 C.3 1 LIG1 0.0784 5 C 0.8532 -2.8454 0.2317 C.ar 1 LIG1 -0.0333 6 C 0.3015 -3.5037 1.3540 C.ar 1 LIG1 -0.0470 7 C -0.5188 -4.6443 1.1946 C.ar 1 LIG1 0.0225 8 C 0.5977 -3.3539 -1.0597 C.ar 1 LIG1 -0.0578 9 C 2.9164 -1.8466 1.3399 C.3 1 LIG1 -0.0482 10 C -0.7519 -5.1475 -0.1040 C.ar 1 LIG1 -0.0509 11 C -0.1976 -4.5031 -1.2259 C.ar 1 LIG1 -0.0608 12 C -1.1161 -5.3392 2.3694 C.2 1 LIG1 0.1931 13 C 0.8837 -0.3860 0.8503 C.2 1 LIG1 0.3119 14 C -1.5727 -4.5051 3.5182 C.ar 1 LIG1 0.0223 15 C -1.4727 -5.0189 4.8311 C.ar 1 LIG1 -0.0509 16 C -2.1361 -3.2212 3.3239 C.ar 1 LIG1 -0.0509 17 C -1.9074 -4.2552 5.9320 C.ar 1 LIG1 -0.0611 18 C -2.5691 -2.4581 4.4254 C.ar 1 LIG1 -0.0611 19 C -2.4532 -2.9736 5.7300 C.ar 1 LIG1 -0.0617 20 H 2.1260 -1.3430 -0.5791 H 1 LIG1 0.0459 21 H 0.5023 -3.1179 2.3429 H 1 LIG1 0.0628 22 H 1.0121 -2.8666 -1.9301 H 1 LIG1 0.0621 23 H 3.5158 -2.6868 0.9882 H 1 LIG1 0.0241 24 H 3.5757 -0.9792 1.3874 H 1 LIG1 0.0241 25 H 2.5970 -2.0710 2.3579 H 1 LIG1 0.0241 26 H -1.3646 -6.0259 -0.2491 H 1 LIG1 0.0625 27 H -0.3857 -4.8895 -2.2168 H 1 LIG1 0.0618 28 H -1.0564 -6.0012 5.0039 H 1 LIG1 0.0625 29 H -2.2443 -2.8101 2.3303 H 1 LIG1 0.0625 30 H -1.8223 -4.6537 6.9323 H 1 LIG1 0.0618 31 H -2.9935 -1.4773 4.2682 H 1 LIG1 0.0618 32 H -2.7865 -2.3884 6.5744 H 1 LIG1 0.0618 33 H 1.1179 1.5125 1.1055 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 33 1 3 2 12 2 4 3 13 2 5 4 5 1 6 4 9 1 7 4 13 1 8 4 20 1 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 6 21 1 13 7 10 ar 14 7 12 1 15 8 11 ar 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 27 1 23 12 14 1 24 14 15 ar 25 14 16 ar 26 15 17 ar 27 15 28 1 28 16 18 ar 29 16 29 1 30 17 19 ar 31 17 30 1 32 18 19 ar 33 18 31 1 34 19 32 1 @MOLECULE KETOPROFEN 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.9056 0.1548 0.6516 O.3 1 LIG1 -0.4802 2 O -0.7871 -6.5497 2.2875 O.2 1 LIG1 -0.2867 3 O 2.9130 -2.1157 0.9864 O.2 1 LIG1 -0.2503 4 C 0.8422 -1.0124 0.2730 C.3 1 LIG1 0.0784 5 C 0.2365 -2.4086 0.1318 C.ar 1 LIG1 -0.0333 6 C -0.0492 -3.1961 1.2703 C.ar 1 LIG1 -0.0470 7 C -0.6248 -4.4810 1.1374 C.ar 1 LIG1 0.0225 8 C -0.0482 -2.9233 -1.1510 C.ar 1 LIG1 -0.0578 9 C 0.0245 -0.1173 1.2249 C.3 1 LIG1 -0.0482 10 C -0.8908 -4.9845 -0.1549 C.ar 1 LIG1 -0.0509 11 C -0.6064 -4.2072 -1.2934 C.ar 1 LIG1 -0.0608 12 C -0.9205 -5.3261 2.3287 C.2 1 LIG1 0.1931 13 C 2.3244 -1.0790 0.6832 C.2 1 LIG1 0.3119 14 C -1.3826 -4.6461 3.5721 C.ar 1 LIG1 0.0223 15 C -0.9916 -5.1590 4.8296 C.ar 1 LIG1 -0.0509 16 C -2.2337 -3.5165 3.5243 C.ar 1 LIG1 -0.0509 17 C -1.4256 -4.5411 6.0188 C.ar 1 LIG1 -0.0611 18 C -2.6665 -2.8992 4.7140 C.ar 1 LIG1 -0.0611 19 C -2.2609 -3.4096 5.9614 C.ar 1 LIG1 -0.0617 20 H 0.8184 -0.5424 -0.7112 H 1 LIG1 0.0459 21 H 0.1877 -2.8107 2.2513 H 1 LIG1 0.0628 22 H 0.1640 -2.3376 -2.0335 H 1 LIG1 0.0621 23 H 0.0323 -0.4931 2.2483 H 1 LIG1 0.0241 24 H 0.4118 0.9018 1.2479 H 1 LIG1 0.0241 25 H -1.0153 -0.0585 0.9019 H 1 LIG1 0.0241 26 H -1.3192 -5.9685 -0.2819 H 1 LIG1 0.0625 27 H -0.8170 -4.5971 -2.2784 H 1 LIG1 0.0618 28 H -0.3513 -6.0274 4.8909 H 1 LIG1 0.0625 29 H -2.5657 -3.1162 2.5771 H 1 LIG1 0.0625 30 H -1.1177 -4.9365 6.9756 H 1 LIG1 0.0618 31 H -3.3132 -2.0353 4.6690 H 1 LIG1 0.0618 32 H -2.5939 -2.9365 6.8735 H 1 LIG1 0.0618 33 H 3.8177 0.1245 0.8958 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 33 1 3 2 12 2 4 3 13 2 5 4 5 1 6 4 9 1 7 4 13 1 8 4 20 1 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 6 21 1 13 7 10 ar 14 7 12 1 15 8 11 ar 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 27 1 23 12 14 1 24 14 15 ar 25 14 16 ar 26 15 17 ar 27 15 28 1 28 16 18 ar 29 16 29 1 30 17 19 ar 31 17 30 1 32 18 19 ar 33 18 31 1 34 19 32 1 @MOLECULE FLURBIPROFEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.4633 -4.9993 0.2090 F 1 LIG1 -0.2048 2 O -0.5109 -0.2200 -1.9091 O.3 1 LIG1 -0.4802 3 O -2.3054 0.7467 -0.8437 O.2 1 LIG1 -0.2503 4 C -0.6199 -0.4284 0.4819 C.3 1 LIG1 0.0785 5 C -0.4353 -1.9418 0.4078 C.ar 1 LIG1 -0.0312 6 C -0.0711 -4.7650 0.2727 C.ar 1 LIG1 0.0173 7 C -1.5487 -2.8063 0.3325 C.ar 1 LIG1 -0.0219 8 C 0.8605 -2.4966 0.4214 C.ar 1 LIG1 -0.0570 9 C -1.3696 -4.2016 0.2661 C.ar 1 LIG1 0.1313 10 C 1.0368 -3.8917 0.3546 C.ar 1 LIG1 -0.0510 11 C -1.3979 -0.0061 1.7426 C.3 1 LIG1 -0.0482 12 C 0.1400 -6.2243 0.2002 C.ar 1 LIG1 -0.0151 13 C -1.2592 0.1011 -0.8132 C.2 1 LIG1 0.3119 14 C -0.5498 -7.0156 -0.7470 C.ar 1 LIG1 -0.0539 15 C 1.0495 -6.8640 1.0735 C.ar 1 LIG1 -0.0539 16 C -0.3419 -8.4069 -0.8174 C.ar 1 LIG1 -0.0612 17 C 1.2608 -8.2550 1.0074 C.ar 1 LIG1 -0.0612 18 C 0.5641 -9.0286 0.0611 C.ar 1 LIG1 -0.0617 19 H 0.3669 0.0325 0.5452 H 1 LIG1 0.0459 20 H -2.5505 -2.4022 0.3256 H 1 LIG1 0.0649 21 H 1.7285 -1.8563 0.4829 H 1 LIG1 0.0621 22 H 2.0398 -4.2930 0.3602 H 1 LIG1 0.0625 23 H -2.4057 -0.4226 1.7584 H 1 LIG1 0.0241 24 H -0.8869 -0.3439 2.6445 H 1 LIG1 0.0241 25 H -1.4879 1.0790 1.8076 H 1 LIG1 0.0241 26 H -1.2439 -6.5540 -1.4340 H 1 LIG1 0.0624 27 H 1.5898 -6.2859 1.8089 H 1 LIG1 0.0624 28 H -0.8772 -8.9964 -1.5471 H 1 LIG1 0.0618 29 H 1.9573 -8.7281 1.6839 H 1 LIG1 0.0618 30 H 0.7248 -10.0954 0.0087 H 1 LIG1 0.0618 31 H 0.2532 -0.7309 -1.6912 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 2 13 1 3 2 31 1 4 3 13 2 5 4 5 1 6 4 11 1 7 4 13 1 8 4 19 1 9 5 7 ar 10 5 8 ar 11 6 9 ar 12 6 10 ar 13 6 12 1 14 7 9 ar 15 7 20 1 16 8 10 ar 17 8 21 1 18 10 22 1 19 11 23 1 20 11 24 1 21 11 25 1 22 12 14 ar 23 12 15 ar 24 14 16 ar 25 14 26 1 26 15 17 ar 27 15 27 1 28 16 18 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE FLURBIPROFEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.9469 -4.8690 1.5821 F 1 LIG1 -0.2048 2 O -0.2223 1.5539 0.4047 O.3 1 LIG1 -0.4802 3 O 0.2127 -0.2988 1.6876 O.2 1 LIG1 -0.2503 4 C -0.7234 -0.5868 -0.5603 C.3 1 LIG1 0.0785 5 C -0.5314 -2.0904 -0.3624 C.ar 1 LIG1 -0.0312 6 C -0.1545 -4.8956 -0.0201 C.ar 1 LIG1 0.0173 7 C -1.3447 -2.8212 0.5309 C.ar 1 LIG1 -0.0219 8 C 0.4726 -2.7708 -1.0812 C.ar 1 LIG1 -0.0570 9 C -1.1579 -4.2066 0.7019 C.ar 1 LIG1 0.1313 10 C 0.6570 -4.1557 -0.9093 C.ar 1 LIG1 -0.0510 11 C -2.1833 -0.2226 -0.8938 C.3 1 LIG1 -0.0482 12 C 0.0563 -6.3479 0.1408 C.ar 1 LIG1 -0.0151 13 C -0.1958 0.2114 0.6456 C.2 1 LIG1 0.3119 14 C -1.0320 -7.2503 0.1210 C.ar 1 LIG1 -0.0539 15 C 1.3589 -6.8716 0.3083 C.ar 1 LIG1 -0.0539 16 C -0.8269 -8.6359 0.2694 C.ar 1 LIG1 -0.0612 17 C 1.5694 -8.2563 0.4574 C.ar 1 LIG1 -0.0612 18 C 0.4754 -9.1406 0.4384 C.ar 1 LIG1 -0.0617 19 H -0.1141 -0.2877 -1.4145 H 1 LIG1 0.0459 20 H -2.1128 -2.3209 1.1016 H 1 LIG1 0.0649 21 H 1.1085 -2.2342 -1.7701 H 1 LIG1 0.0621 22 H 1.4296 -4.6547 -1.4759 H 1 LIG1 0.0625 23 H -2.5301 -0.7761 -1.7668 H 1 LIG1 0.0241 24 H -2.8598 -0.4469 -0.0688 H 1 LIG1 0.0241 25 H -2.2890 0.8382 -1.1236 H 1 LIG1 0.0241 26 H -2.0380 -6.8809 -0.0148 H 1 LIG1 0.0624 27 H 2.2099 -6.2065 0.3293 H 1 LIG1 0.0624 28 H -1.6696 -9.3111 0.2518 H 1 LIG1 0.0618 29 H 2.5709 -8.6393 0.5870 H 1 LIG1 0.0618 30 H 0.6346 -10.2028 0.5524 H 1 LIG1 0.0618 31 H 0.1057 2.0531 1.1366 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 2 13 1 3 2 31 1 4 3 13 2 5 4 5 1 6 4 11 1 7 4 13 1 8 4 19 1 9 5 7 ar 10 5 8 ar 11 6 9 ar 12 6 10 ar 13 6 12 1 14 7 9 ar 15 7 20 1 16 8 10 ar 17 8 21 1 18 10 22 1 19 11 23 1 20 11 24 1 21 11 25 1 22 12 14 ar 23 12 15 ar 24 14 16 ar 25 14 26 1 26 15 17 ar 27 15 27 1 28 16 18 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE FLECAINIDE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.2113 1.9612 -1.0589 F 1 LIG1 -0.1671 2 C -1.0967 1.8634 -0.8228 C.3 1 LIG1 0.4236 3 C -1.4234 2.3815 0.5832 C.3 1 LIG1 0.1842 4 O -0.7294 1.6000 1.5479 O.3 1 LIG1 -0.4830 5 C 0.5126 0.4879 6.1309 C.2 1 LIG1 0.2478 6 N -0.1274 0.0657 7.2319 N.am 1 LIG1 -0.3098 7 C 0.4903 -0.6478 8.3438 C.3 1 LIG1 0.0273 8 C 1.3160 0.3013 9.2363 C.3 1 LIG1 0.0231 9 C -0.1885 1.1246 3.8115 C.ar 1 LIG1 -0.0043 10 C -0.8910 1.9117 2.8807 C.ar 1 LIG1 0.1219 11 C -1.7087 2.9596 3.3624 C.ar 1 LIG1 -0.0164 12 C -1.8070 3.2108 4.7431 C.ar 1 LIG1 -0.0157 13 C -1.0953 2.4241 5.6831 C.ar 1 LIG1 0.1332 14 C -0.2915 1.3544 5.2011 C.ar 1 LIG1 0.0817 15 F -1.7492 2.5979 -1.7230 F 1 LIG1 -0.1671 16 F -1.4812 0.5935 -0.9481 F 1 LIG1 -0.1671 17 O -1.1501 2.6432 7.0478 O.3 1 LIG1 -0.4823 18 C -1.6655 3.8666 7.5658 C.3 1 LIG1 0.1842 19 C -0.6459 5.0142 7.4528 C.3 1 LIG1 0.4236 20 F 0.5677 4.5828 7.7967 F 1 LIG1 -0.1671 21 F -0.6067 5.5133 6.2184 F 1 LIG1 -0.1671 22 F -0.9973 5.9880 8.2914 F 1 LIG1 -0.1671 23 O 1.6732 0.1796 5.8598 O.2 1 LIG1 -0.2701 24 C 1.9814 -0.4432 10.4117 C.3 1 LIG1 -0.0361 25 C 2.7860 0.5264 11.2874 C.3 1 LIG1 -0.0504 26 C 1.8904 1.6949 11.7177 C.3 1 LIG1 -0.0404 27 C 1.2214 2.3477 10.4956 C.3 1 LIG1 -0.0038 28 N 0.4454 1.3563 9.7576 N.3 1 LIG1 -0.3118 29 H 2.0938 0.7640 8.6264 H 1 LIG1 0.0476 30 H -2.4997 2.3200 0.7520 H 1 LIG1 0.0788 31 H -1.1271 3.4286 0.6626 H 1 LIG1 0.0788 32 H -1.0889 0.3503 7.3505 H 1 LIG1 0.1491 33 H 1.1196 -1.4527 7.9605 H 1 LIG1 0.0477 34 H -0.2992 -1.1240 8.9265 H 1 LIG1 0.0477 35 H 0.4387 0.3241 3.4454 H 1 LIG1 0.0663 36 H -2.2705 3.5923 2.6926 H 1 LIG1 0.0655 37 H -2.4418 4.0265 5.0491 H 1 LIG1 0.0655 38 H -2.6355 4.1322 7.1476 H 1 LIG1 0.0788 39 H -1.8596 3.6871 8.6237 H 1 LIG1 0.0788 40 H 1.2208 -0.9395 11.0163 H 1 LIG1 0.0281 41 H 2.6383 -1.2277 10.0348 H 1 LIG1 0.0281 42 H 3.1860 0.0103 12.1606 H 1 LIG1 0.0266 43 H 3.6407 0.9057 10.7260 H 1 LIG1 0.0266 44 H 1.1249 1.3381 12.4082 H 1 LIG1 0.0277 45 H 2.4781 2.4349 12.2616 H 1 LIG1 0.0277 46 H 0.5557 3.1490 10.8171 H 1 LIG1 0.0424 47 H 1.9678 2.7966 9.8388 H 1 LIG1 0.0424 48 H -0.0163 1.8068 8.9795 H 1 LIG1 0.1223 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 30 1 7 3 31 1 8 4 10 1 9 5 23 2 10 5 14 1 11 5 6 am 12 6 7 1 13 6 32 1 14 7 8 1 15 7 33 1 16 7 34 1 17 8 24 1 18 8 28 1 19 8 29 1 20 9 10 ar 21 9 14 ar 22 9 35 1 23 10 11 ar 24 11 12 ar 25 11 36 1 26 12 13 ar 27 12 37 1 28 13 17 1 29 13 14 ar 30 17 18 1 31 18 19 1 32 18 38 1 33 18 39 1 34 19 20 1 35 19 21 1 36 19 22 1 37 24 25 1 38 24 40 1 39 24 41 1 40 25 26 1 41 25 42 1 42 25 43 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 48 1 @MOLECULE FLECAINIDE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.0388 1.1080 -0.9193 F 1 LIG1 -0.1671 2 C -1.2102 1.7253 -0.7665 C.3 1 LIG1 0.4236 3 C -1.2324 2.5037 0.5547 C.3 1 LIG1 0.1842 4 O -1.0510 1.6006 1.6384 O.3 1 LIG1 -0.4830 5 C -0.6261 0.5624 6.3891 C.2 1 LIG1 0.2478 6 N 0.1525 0.9328 7.4158 N.am 1 LIG1 -0.3098 7 C 0.5014 0.0755 8.5410 C.3 1 LIG1 0.0273 8 C 1.4484 0.7991 9.5138 C.3 1 LIG1 0.0231 9 C -0.8690 1.1881 3.9710 C.ar 1 LIG1 -0.0043 10 C -1.0464 2.1088 2.9196 C.ar 1 LIG1 0.1219 11 C -1.2006 3.4800 3.2342 C.ar 1 LIG1 -0.0164 12 C -1.1911 3.9040 4.5751 C.ar 1 LIG1 -0.0157 13 C -1.0361 2.9770 5.6248 C.ar 1 LIG1 0.1332 14 C -0.8402 1.6017 5.3220 C.ar 1 LIG1 0.0817 15 F -1.3802 2.5750 -1.7787 F 1 LIG1 -0.1671 16 F -2.1960 0.8287 -0.7913 F 1 LIG1 -0.1671 17 O -1.0550 3.4548 6.9122 O.3 1 LIG1 -0.4823 18 C -2.2929 3.2834 7.5977 C.3 1 LIG1 0.1842 19 C -3.3296 4.3510 7.2079 C.3 1 LIG1 0.4236 20 F -2.7534 5.5496 7.1173 F 1 LIG1 -0.1671 21 F -3.9117 4.0454 6.0486 F 1 LIG1 -0.1671 22 F -4.2690 4.4072 8.1511 F 1 LIG1 -0.1671 23 O -1.1028 -0.5668 6.2754 O.2 1 LIG1 -0.2701 24 C 1.6575 -0.0061 10.8133 C.3 1 LIG1 -0.0361 25 C 2.6201 0.7214 11.7611 C.3 1 LIG1 -0.0504 26 C 3.9229 1.0445 11.0197 C.3 1 LIG1 -0.0404 27 C 3.6315 1.7930 9.7075 C.3 1 LIG1 -0.0038 28 N 2.7431 1.0012 8.8621 N.3 1 LIG1 -0.3118 29 H 1.0199 1.7716 9.7625 H 1 LIG1 0.0476 30 H -2.1862 3.0245 0.6537 H 1 LIG1 0.0788 31 H -0.4372 3.2509 0.5495 H 1 LIG1 0.0788 32 H 0.5034 1.8797 7.4253 H 1 LIG1 0.1491 33 H 0.9533 -0.8506 8.1806 H 1 LIG1 0.0477 34 H -0.4182 -0.2011 9.0592 H 1 LIG1 0.0477 35 H -0.7396 0.1432 3.7269 H 1 LIG1 0.0663 36 H -1.3331 4.2274 2.4672 H 1 LIG1 0.0655 37 H -1.3194 4.9522 4.8019 H 1 LIG1 0.0655 38 H -2.7024 2.2847 7.4392 H 1 LIG1 0.0788 39 H -2.0830 3.3564 8.6651 H 1 LIG1 0.0788 40 H 0.7021 -0.1646 11.3145 H 1 LIG1 0.0281 41 H 2.0516 -0.9962 10.5784 H 1 LIG1 0.0281 42 H 2.1597 1.6444 12.1159 H 1 LIG1 0.0266 43 H 2.8232 0.1114 12.6416 H 1 LIG1 0.0266 44 H 4.5755 1.6436 11.6552 H 1 LIG1 0.0277 45 H 4.4625 0.1214 10.8033 H 1 LIG1 0.0277 46 H 3.1817 2.7662 9.9084 H 1 LIG1 0.0424 47 H 4.5616 1.9754 9.1687 H 1 LIG1 0.0424 48 H 2.6089 1.4704 7.9780 H 1 LIG1 0.1223 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 30 1 7 3 31 1 8 4 10 1 9 5 23 2 10 5 14 1 11 5 6 am 12 6 7 1 13 6 32 1 14 7 8 1 15 7 33 1 16 7 34 1 17 8 24 1 18 8 28 1 19 8 29 1 20 9 10 ar 21 9 14 ar 22 9 35 1 23 10 11 ar 24 11 12 ar 25 11 36 1 26 12 13 ar 27 12 37 1 28 13 17 1 29 13 14 ar 30 17 18 1 31 18 19 1 32 18 38 1 33 18 39 1 34 19 20 1 35 19 21 1 36 19 22 1 37 24 25 1 38 24 40 1 39 24 41 1 40 25 26 1 41 25 42 1 42 25 43 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 48 1 @MOLECULE NIMODIPINE 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9404 0.1751 -0.7116 O.3 1 LIG1 -0.4586 2 O -5.2132 1.1157 0.6306 O.3 1 LIG1 -0.4590 3 O -0.2394 2.0306 -0.1149 O.2 1 LIG1 -0.2452 4 O -6.0000 -0.9739 1.0213 O.2 1 LIG1 -0.2452 5 O -6.2743 3.1844 -1.2713 O.3 1 LIG1 -0.3796 6 O -3.1675 4.4581 -2.8934 O.co2 1 LIG1 -0.5760 7 O -3.9351 3.7116 -4.7710 O.2 1 LIG1 0.0414 8 N -1.8593 -2.1313 1.4548 N.pl3 1 LIG1 -0.3207 9 N -3.5036 3.5406 -3.6354 N.pl3 1 LIG1 0.0796 10 C -2.6086 0.3344 0.1748 C.3 1 LIG1 0.0508 11 C -1.1552 -0.1314 0.3588 C.2 1 LIG1 0.0652 12 C -3.6119 -0.6133 0.8641 C.2 1 LIG1 0.0652 13 C -2.9435 0.5885 -1.2965 C.ar 1 LIG1 -0.0287 14 C -0.8577 -1.3090 0.9658 C.2 1 LIG1 0.0157 15 C -3.1974 -1.7701 1.4439 C.2 1 LIG1 0.0157 16 C -0.1208 0.8050 -0.1644 C.2 1 LIG1 0.3378 17 C -3.0842 1.9084 -1.7767 C.ar 1 LIG1 0.0197 18 C -5.0517 -0.2035 0.8597 C.2 1 LIG1 0.3376 19 C -3.1016 -0.4947 -2.1863 C.ar 1 LIG1 -0.0572 20 C 0.5369 -1.8548 1.2455 C.3 1 LIG1 -0.0260 21 C -4.0786 -2.7836 2.1623 C.3 1 LIG1 -0.0260 22 C -3.3787 2.1577 -3.1369 C.ar 1 LIG1 0.2734 23 C -3.4057 -0.2590 -3.5391 C.ar 1 LIG1 -0.0551 24 C 2.0229 0.9060 -1.2745 C.3 1 LIG1 0.0978 25 C -3.5442 1.0595 -4.0122 C.ar 1 LIG1 0.0156 26 C -6.5176 1.6719 0.5848 C.3 1 LIG1 0.1160 27 C 3.0844 1.1607 -0.1941 C.3 1 LIG1 -0.0280 28 C 2.5774 0.0904 -2.4483 C.3 1 LIG1 -0.0280 29 C -6.4454 3.1341 0.1356 C.3 1 LIG1 0.0815 30 C -6.2930 4.5109 -1.7690 C.3 1 LIG1 0.0366 31 H -2.6779 1.2840 0.7088 H 1 LIG1 0.0451 32 H -1.5958 -2.9909 1.9149 H 1 LIG1 0.1516 33 H -2.9592 2.7336 -1.0907 H 1 LIG1 0.0688 34 H -2.9908 -1.5093 -1.8318 H 1 LIG1 0.0621 35 H 1.0127 -2.1863 0.3223 H 1 LIG1 0.0290 36 H 1.1646 -1.0934 1.7096 H 1 LIG1 0.0290 37 H 0.5071 -2.7096 1.9226 H 1 LIG1 0.0290 38 H -3.4905 -3.5800 2.6203 H 1 LIG1 0.0290 39 H -4.6505 -2.3024 2.9563 H 1 LIG1 0.0290 40 H -4.7728 -3.2510 1.4635 H 1 LIG1 0.0290 41 H -3.5288 -1.0910 -4.2167 H 1 LIG1 0.0620 42 H 1.6724 1.8618 -1.6670 H 1 LIG1 0.0728 43 H -3.7709 1.2187 -5.0562 H 1 LIG1 0.0685 44 H -7.1650 1.1025 -0.0839 H 1 LIG1 0.0721 45 H -6.9503 1.6164 1.5845 H 1 LIG1 0.0721 46 H 3.9357 1.7054 -0.6029 H 1 LIG1 0.0265 47 H 2.6774 1.7535 0.6255 H 1 LIG1 0.0265 48 H 3.4553 0.2245 0.2242 H 1 LIG1 0.0265 49 H 3.4083 0.6084 -2.9275 H 1 LIG1 0.0265 50 H 2.9361 -0.8852 -2.1186 H 1 LIG1 0.0265 51 H 1.8098 -0.0746 -3.2048 H 1 LIG1 0.0265 52 H -7.3807 3.6302 0.3986 H 1 LIG1 0.0593 53 H -5.6398 3.6610 0.6496 H 1 LIG1 0.0593 54 H -6.1671 4.4985 -2.8514 H 1 LIG1 0.0524 55 H -7.2408 5.0036 -1.5489 H 1 LIG1 0.0524 56 H -5.4828 5.1028 -1.3413 H 1 LIG1 0.0524 @BOND 1 1 16 1 2 1 24 1 3 2 18 1 4 2 26 1 5 3 16 2 6 4 18 2 7 5 29 1 8 5 30 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 8 32 1 14 9 22 1 15 10 11 1 16 10 12 1 17 10 13 1 18 10 31 1 19 11 14 2 20 11 16 1 21 12 15 2 22 12 18 1 23 13 17 ar 24 13 19 ar 25 14 20 1 26 15 21 1 27 17 22 ar 28 17 33 1 29 19 23 ar 30 19 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 38 1 35 21 39 1 36 21 40 1 37 22 25 ar 38 23 25 ar 39 23 41 1 40 24 27 1 41 24 28 1 42 24 42 1 43 25 43 1 44 26 29 1 45 26 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 30 54 1 56 30 55 1 57 30 56 1 @MOLECULE NIMODIPINE 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2900 -0.2481 -0.8036 O.3 1 LIG1 -0.4586 2 O -5.8026 -0.5010 0.3567 O.3 1 LIG1 -0.4590 3 O 0.0185 1.2190 -1.9774 O.2 1 LIG1 -0.2452 4 O -4.9664 -0.8204 -1.7375 O.2 1 LIG1 -0.2452 5 O -6.8542 1.6882 -1.4036 O.3 1 LIG1 -0.3796 6 O -3.2739 4.4130 1.9934 O.co2 1 LIG1 -0.5760 7 O -3.9018 5.9306 0.5886 O.2 1 LIG1 0.0414 8 N -1.8835 -0.9057 1.8668 N.pl3 1 LIG1 -0.3207 9 N -3.5224 4.7945 0.8540 N.pl3 1 LIG1 0.0796 10 C -2.3906 0.1361 -0.7614 C.3 1 LIG1 0.0508 11 C -0.9840 0.0284 -0.1432 C.2 1 LIG1 0.0652 12 C -3.4481 -0.5745 0.0973 C.2 1 LIG1 0.0652 13 C -2.8073 1.5778 -1.0568 C.ar 1 LIG1 -0.0287 14 C -0.8064 -0.4677 1.1117 C.2 1 LIG1 0.0157 15 C -3.1587 -1.0353 1.3409 C.2 1 LIG1 0.0157 16 C 0.1383 0.4085 -1.0572 C.2 1 LIG1 0.3378 17 C -2.9498 2.5053 -0.0023 C.ar 1 LIG1 0.0197 18 C -4.7972 -0.6660 -0.5266 C.2 1 LIG1 0.3376 19 C -3.0762 1.9843 -2.3804 C.ar 1 LIG1 -0.0572 20 C 0.5115 -0.5949 1.8662 C.3 1 LIG1 -0.0260 21 C -4.1110 -1.7653 2.2787 C.3 1 LIG1 -0.0260 22 C -3.3600 3.8349 -0.2556 C.ar 1 LIG1 0.2734 23 C -3.4760 3.3063 -2.6456 C.ar 1 LIG1 -0.0551 24 C 2.4676 -0.0017 -1.5632 C.3 1 LIG1 0.0978 25 C -3.6173 4.2266 -1.5900 C.ar 1 LIG1 0.0156 26 C -7.1399 -0.3189 -0.0873 C.3 1 LIG1 0.1160 27 C 3.6703 -0.1926 -0.6317 C.3 1 LIG1 -0.0280 28 C 2.5126 -0.9525 -2.7687 C.3 1 LIG1 -0.0280 29 C -7.4498 1.1792 -0.2215 C.3 1 LIG1 0.0815 30 C -7.0571 3.0814 -1.5581 C.3 1 LIG1 0.0366 31 H -2.3438 -0.4087 -1.7065 H 1 LIG1 0.0451 32 H -1.7056 -1.2677 2.7927 H 1 LIG1 0.1516 33 H -2.7492 2.1812 1.0087 H 1 LIG1 0.0688 34 H -2.9775 1.2832 -3.1962 H 1 LIG1 0.0621 35 H 1.0844 0.3307 1.8020 H 1 LIG1 0.0290 36 H 0.3511 -0.8033 2.9249 H 1 LIG1 0.0290 37 H 1.1117 -1.4104 1.4620 H 1 LIG1 0.0290 38 H -3.5819 -2.2144 3.1203 H 1 LIG1 0.0290 39 H -4.8509 -1.0769 2.6877 H 1 LIG1 0.0290 40 H -4.6304 -2.5678 1.7541 H 1 LIG1 0.0290 41 H -3.6802 3.6138 -3.6605 H 1 LIG1 0.0620 42 H 2.4799 1.0299 -1.9182 H 1 LIG1 0.0728 43 H -3.9312 5.2349 -1.8166 H 1 LIG1 0.0685 44 H -7.3491 -0.8539 -1.0147 H 1 LIG1 0.0721 45 H -7.7918 -0.7499 0.6725 H 1 LIG1 0.0721 46 H 4.6069 -0.0048 -1.1571 H 1 LIG1 0.0265 47 H 3.6212 0.4945 0.2134 H 1 LIG1 0.0265 48 H 3.7066 -1.2074 -0.2341 H 1 LIG1 0.0265 49 H 3.4158 -0.7936 -3.3582 H 1 LIG1 0.0265 50 H 2.4996 -1.9955 -2.4508 H 1 LIG1 0.0265 51 H 1.6582 -0.7942 -3.4273 H 1 LIG1 0.0265 52 H -8.5298 1.3208 -0.2804 H 1 LIG1 0.0593 53 H -7.0973 1.7198 0.6586 H 1 LIG1 0.0593 54 H -6.5917 3.4183 -2.4842 H 1 LIG1 0.0524 55 H -8.1194 3.3237 -1.6073 H 1 LIG1 0.0524 56 H -6.6075 3.6379 -0.7346 H 1 LIG1 0.0524 @BOND 1 1 16 1 2 1 24 1 3 2 18 1 4 2 26 1 5 3 16 2 6 4 18 2 7 5 29 1 8 5 30 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 8 32 1 14 9 22 1 15 10 11 1 16 10 12 1 17 10 13 1 18 10 31 1 19 11 14 2 20 11 16 1 21 12 15 2 22 12 18 1 23 13 17 ar 24 13 19 ar 25 14 20 1 26 15 21 1 27 17 22 ar 28 17 33 1 29 19 23 ar 30 19 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 38 1 35 21 39 1 36 21 40 1 37 22 25 ar 38 23 25 ar 39 23 41 1 40 24 27 1 41 24 28 1 42 24 42 1 43 25 43 1 44 26 29 1 45 26 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 30 54 1 56 30 55 1 57 30 56 1 @MOLECULE MEXILETINE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0471 1.4703 0.2874 C.ar 1 LIG1 0.1263 2 O 0.1870 0.1337 0.5581 O.3 1 LIG1 -0.4899 3 C 1.1586 2.3353 0.4204 C.ar 1 LIG1 -0.0085 4 C -1.1972 1.9827 -0.1508 C.ar 1 LIG1 -0.0085 5 C -0.1196 -0.2112 1.9027 C.3 1 LIG1 0.1044 6 H -0.0260 -1.9210 3.1959 H 1 LIG1 0.0489 7 N -0.6520 -2.5313 1.3331 N.3 1 LIG1 -0.3247 8 C 0.2025 -1.6933 2.1543 C.3 1 LIG1 0.0365 9 C -0.2283 4.2220 -0.2743 C.ar 1 LIG1 -0.0610 10 C -1.3302 3.3597 -0.4241 C.ar 1 LIG1 -0.0554 11 C 1.0140 3.7105 0.1438 C.ar 1 LIG1 -0.0554 12 C -2.3935 1.0671 -0.3325 C.3 1 LIG1 -0.0362 13 C 2.5074 1.7961 0.8594 C.3 1 LIG1 -0.0362 14 C 1.6750 -2.0401 1.8924 C.3 1 LIG1 -0.0467 15 H 0.4589 0.4077 2.5902 H 1 LIG1 0.0712 16 H -1.1719 -0.0140 2.1119 H 1 LIG1 0.0712 17 H -0.4952 -3.5039 1.5554 H 1 LIG1 0.1186 18 H -1.6218 -2.3385 1.5389 H 1 LIG1 0.1186 19 H -0.3348 5.2758 -0.4857 H 1 LIG1 0.0618 20 H -2.2783 3.7596 -0.7527 H 1 LIG1 0.0621 21 H 1.8564 4.3785 0.2494 H 1 LIG1 0.0621 22 H -3.1054 1.4902 -1.0417 H 1 LIG1 0.0279 23 H -2.0861 0.0920 -0.7115 H 1 LIG1 0.0279 24 H -2.9054 0.9220 0.6187 H 1 LIG1 0.0279 25 H 3.3092 2.4935 0.6156 H 1 LIG1 0.0279 26 H 2.5157 1.6299 1.9365 H 1 LIG1 0.0279 27 H 2.7253 0.8498 0.3634 H 1 LIG1 0.0279 28 H 1.8821 -3.0853 2.1236 H 1 LIG1 0.0246 29 H 1.9481 -1.8691 0.8504 H 1 LIG1 0.0246 30 H 2.3338 -1.4299 2.5107 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 3 11 ar 6 3 13 1 7 4 10 ar 8 4 12 1 9 5 8 1 10 5 15 1 11 5 16 1 12 6 8 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 14 1 17 9 10 ar 18 9 11 ar 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE MEXILETINE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2550 1.4942 0.2683 C.ar 1 LIG1 0.1263 2 O 0.3183 0.1416 0.4820 O.3 1 LIG1 -0.4899 3 C -0.9674 2.1803 0.4591 C.ar 1 LIG1 -0.0085 4 C 1.4002 2.2015 -0.1689 C.ar 1 LIG1 -0.0085 5 C 0.7043 -0.2095 1.8044 C.3 1 LIG1 0.1044 6 H 0.8923 -1.9663 3.0223 H 1 LIG1 0.0489 7 N 1.5555 -2.4011 1.1235 N.3 1 LIG1 -0.3247 8 C 0.6079 -1.7319 1.9960 C.3 1 LIG1 0.0365 9 C 0.1120 4.2773 -0.1760 C.ar 1 LIG1 -0.0610 10 C 1.3241 3.5931 -0.3834 C.ar 1 LIG1 -0.0554 11 C -1.0319 3.5720 0.2411 C.ar 1 LIG1 -0.0554 12 C 2.7127 1.4799 -0.4122 C.3 1 LIG1 -0.0362 13 C -2.2120 1.4312 0.8978 C.3 1 LIG1 -0.0362 14 C -0.8041 -2.2799 1.7454 C.3 1 LIG1 -0.0467 15 H 1.7214 0.1312 2.0033 H 1 LIG1 0.0712 16 H 0.0585 0.2890 2.5289 H 1 LIG1 0.0712 17 H 1.5475 -3.3945 1.3053 H 1 LIG1 0.1186 18 H 2.4914 -2.0767 1.3202 H 1 LIG1 0.1186 19 H 0.0584 5.3431 -0.3425 H 1 LIG1 0.0618 20 H 2.1955 4.1412 -0.7107 H 1 LIG1 0.0621 21 H -1.9599 4.1041 0.3911 H 1 LIG1 0.0621 22 H 3.3379 2.0318 -1.1145 H 1 LIG1 0.0279 23 H 3.2630 1.3725 0.5224 H 1 LIG1 0.0279 24 H 2.5419 0.4866 -0.8284 H 1 LIG1 0.0279 25 H -3.1127 2.0126 0.6995 H 1 LIG1 0.0279 26 H -2.3013 0.4844 0.3643 H 1 LIG1 0.0279 27 H -2.1700 1.2213 1.9665 H 1 LIG1 0.0279 28 H -0.8509 -3.3529 1.9339 H 1 LIG1 0.0246 29 H -1.5298 -1.7990 2.4018 H 1 LIG1 0.0246 30 H -1.1243 -2.1083 0.7170 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 3 11 ar 6 3 13 1 7 4 10 ar 8 4 12 1 9 5 8 1 10 5 15 1 11 5 16 1 12 6 8 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 14 1 17 9 10 ar 18 9 11 ar 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE ACEBUTOLOL 52 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6550 0.0498 0.2799 C.ar 1 LIG1 0.0605 2 C -0.4147 -0.9520 -0.7010 C.ar 1 LIG1 0.1312 3 C 0.2828 0.2551 1.4288 C.2 1 LIG1 0.1637 4 C -4.2148 2.6551 -0.5338 C.2 1 LIG1 0.2172 5 N -3.9560 1.4110 -0.9775 N.am 1 LIG1 -0.2855 6 C -1.8303 0.8358 0.1977 C.ar 1 LIG1 -0.0265 7 C -2.7553 0.6604 -0.8563 C.ar 1 LIG1 0.0343 8 O 0.7424 -1.7003 -0.6128 O.3 1 LIG1 -0.4887 9 O -3.3972 3.3734 0.0419 O.2 1 LIG1 -0.2755 10 O 1.0716 -0.5941 1.8431 O.2 1 LIG1 -0.2922 11 N 3.4360 -4.5227 0.8288 N.3 1 LIG1 -0.3112 12 C -1.3597 -1.1340 -1.7423 C.ar 1 LIG1 -0.0175 13 C 2.2124 -3.5393 -1.0820 C.3 1 LIG1 0.1015 14 C 0.9188 -2.8121 -1.4799 C.3 1 LIG1 0.1166 15 C 2.1106 -4.1852 0.3104 C.3 1 LIG1 0.0254 16 C -2.5169 -0.3398 -1.8148 C.ar 1 LIG1 -0.0370 17 H 3.0406 -2.8294 -1.1113 H 1 LIG1 0.0640 18 O 2.4501 -4.5576 -2.0338 O.3 1 LIG1 -0.3872 19 C 3.4470 -5.2252 2.1143 C.3 1 LIG1 0.0021 20 C -5.6257 3.1791 -0.8229 C.3 1 LIG1 0.0240 21 C 0.2616 1.6192 2.1173 C.3 1 LIG1 -0.0013 22 C -6.1413 4.1572 0.2486 C.3 1 LIG1 -0.0476 23 C 4.8786 -5.6694 2.4419 C.3 1 LIG1 -0.0499 24 C 2.8664 -4.3628 3.2493 C.3 1 LIG1 -0.0499 25 C -7.5755 4.6232 -0.0260 C.3 1 LIG1 -0.0648 26 H -4.6857 0.9774 -1.5240 H 1 LIG1 0.1548 27 H -2.0378 1.5652 0.9647 H 1 LIG1 0.0644 28 H 3.9301 -5.0747 0.1343 H 1 LIG1 0.1223 29 H -1.2185 -1.8787 -2.5102 H 1 LIG1 0.0655 30 H 0.0693 -3.4945 -1.4130 H 1 LIG1 0.0723 31 H 0.9954 -2.4610 -2.5103 H 1 LIG1 0.0723 32 H 1.6258 -3.4827 0.9880 H 1 LIG1 0.0450 33 H 1.4725 -5.0691 0.2702 H 1 LIG1 0.0450 34 H -3.2199 -0.5003 -2.6194 H 1 LIG1 0.0637 35 H 2.5633 -4.1560 -2.8818 H 1 LIG1 0.2100 36 H 2.8384 -6.1265 2.0290 H 1 LIG1 0.0455 37 H -5.6163 3.6675 -1.7979 H 1 LIG1 0.0358 38 H -6.3125 2.3350 -0.9021 H 1 LIG1 0.0358 39 H 1.1715 1.7643 2.7000 H 1 LIG1 0.0309 40 H 0.1976 2.4215 1.3819 H 1 LIG1 0.0309 41 H -0.5913 1.6918 2.7922 H 1 LIG1 0.0309 42 H -6.1012 3.6843 1.2309 H 1 LIG1 0.0267 43 H -5.4904 5.0312 0.2998 H 1 LIG1 0.0267 44 H 4.9109 -6.2320 3.3754 H 1 LIG1 0.0245 45 H 5.2812 -6.3127 1.6588 H 1 LIG1 0.0245 46 H 5.5462 -4.8133 2.5469 H 1 LIG1 0.0245 47 H 2.9569 -4.8719 4.2091 H 1 LIG1 0.0245 48 H 3.3895 -3.4093 3.3308 H 1 LIG1 0.0245 49 H 1.8071 -4.1533 3.1024 H 1 LIG1 0.0245 50 H -7.9132 5.3154 0.7456 H 1 LIG1 0.0230 51 H -7.6461 5.1352 -0.9860 H 1 LIG1 0.0230 52 H -8.2675 3.7808 -0.0426 H 1 LIG1 0.0230 @BOND 1 1 2 ar 2 1 3 1 3 1 6 ar 4 2 8 1 5 2 12 ar 6 3 10 2 7 3 21 1 8 4 5 am 9 4 9 2 10 4 20 1 11 5 7 1 12 5 26 1 13 6 7 ar 14 6 27 1 15 7 16 ar 16 8 14 1 17 11 15 1 18 11 19 1 19 11 28 1 20 12 16 ar 21 12 29 1 22 13 14 1 23 13 15 1 24 13 18 1 25 13 17 1 26 14 30 1 27 14 31 1 28 15 32 1 29 15 33 1 30 16 34 1 31 18 35 1 32 19 23 1 33 19 24 1 34 19 36 1 35 20 22 1 36 20 37 1 37 20 38 1 38 21 39 1 39 21 40 1 40 21 41 1 41 22 25 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 25 52 1 @MOLECULE ACEBUTOLOL 52 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.2080 -1.4161 0.6459 C.ar 1 LIG1 0.0605 2 C -0.6130 -1.9796 -0.5158 C.ar 1 LIG1 0.1312 3 C -0.9588 -1.9866 2.0027 C.2 1 LIG1 0.1637 4 C -3.6113 2.3000 -0.0746 C.2 1 LIG1 0.2172 5 N -3.2950 1.3149 -0.9355 N.am 1 LIG1 -0.2855 6 C -2.1000 -0.3249 0.5182 C.ar 1 LIG1 -0.0265 7 C -2.3962 0.2303 -0.7470 C.ar 1 LIG1 0.0343 8 O 0.2736 -3.0290 -0.3630 O.3 1 LIG1 -0.4887 9 O -3.1187 2.4304 1.0462 O.2 1 LIG1 -0.2755 10 O -0.7147 -3.1724 2.2216 O.2 1 LIG1 -0.2922 11 N 3.6088 -3.9776 0.7569 N.3 1 LIG1 -0.3112 12 C -0.9401 -1.4325 -1.7827 C.ar 1 LIG1 -0.0175 13 C 1.9903 -4.6004 -1.0971 C.3 1 LIG1 0.1015 14 C 0.9420 -3.5431 -1.5066 C.3 1 LIG1 0.1166 15 C 3.3658 -4.0123 -0.6915 C.3 1 LIG1 0.0254 16 C -1.8226 -0.3440 -1.8949 C.ar 1 LIG1 -0.0370 17 H 1.5940 -5.2566 -0.3208 H 1 LIG1 0.0640 18 O 2.2011 -5.4032 -2.2418 O.3 1 LIG1 -0.3872 19 C 2.7506 -3.1163 1.5744 C.3 1 LIG1 0.0021 20 C -4.6313 3.3226 -0.5871 C.3 1 LIG1 0.0240 21 C -0.9971 -1.0166 3.1819 C.3 1 LIG1 -0.0013 22 C -5.5088 3.9168 0.5298 C.3 1 LIG1 -0.0476 23 C 3.1179 -3.2822 3.0541 C.3 1 LIG1 -0.0499 24 C 2.8332 -1.6385 1.1526 C.3 1 LIG1 -0.0499 25 C -6.5620 4.8913 -0.0092 C.3 1 LIG1 -0.0648 26 H -3.6979 1.3896 -1.8580 H 1 LIG1 0.1548 27 H -2.5803 0.0716 1.3993 H 1 LIG1 0.0644 28 H 3.5721 -4.9233 1.1240 H 1 LIG1 0.1223 29 H -0.5256 -1.8300 -2.6961 H 1 LIG1 0.0655 30 H 0.1858 -4.0009 -2.1474 H 1 LIG1 0.0723 31 H 1.4234 -2.7492 -2.0797 H 1 LIG1 0.0723 32 H 4.1512 -4.6297 -1.1295 H 1 LIG1 0.0450 33 H 3.5119 -3.0282 -1.1362 H 1 LIG1 0.0450 34 H -2.0522 0.0526 -2.8733 H 1 LIG1 0.0637 35 H 1.3844 -5.8195 -2.4721 H 1 LIG1 0.2100 36 H 1.7225 -3.4532 1.4765 H 1 LIG1 0.0455 37 H -4.0898 4.1196 -1.0977 H 1 LIG1 0.0358 38 H -5.2695 2.8489 -1.3347 H 1 LIG1 0.0358 39 H -0.4269 -1.4170 4.0203 H 1 LIG1 0.0309 40 H -0.5643 -0.0552 2.9043 H 1 LIG1 0.0309 41 H -2.0242 -0.8573 3.5101 H 1 LIG1 0.0309 42 H -6.0097 3.1142 1.0730 H 1 LIG1 0.0267 43 H -4.8846 4.4389 1.2565 H 1 LIG1 0.0267 44 H 2.4595 -2.6880 3.6885 H 1 LIG1 0.0245 45 H 3.0237 -4.3216 3.3700 H 1 LIG1 0.0245 46 H 4.1432 -2.9649 3.2482 H 1 LIG1 0.0245 47 H 2.2226 -1.0151 1.8062 H 1 LIG1 0.0245 48 H 3.8575 -1.2681 1.2039 H 1 LIG1 0.0245 49 H 2.4703 -1.4802 0.1377 H 1 LIG1 0.0245 50 H -7.1661 5.2978 0.8021 H 1 LIG1 0.0230 51 H -6.0946 5.7289 -0.5276 H 1 LIG1 0.0230 52 H -7.2355 4.3964 -0.7094 H 1 LIG1 0.0230 @BOND 1 1 2 ar 2 1 3 1 3 1 6 ar 4 2 8 1 5 2 12 ar 6 3 10 2 7 3 21 1 8 4 5 am 9 4 9 2 10 4 20 1 11 5 7 1 12 5 26 1 13 6 7 ar 14 6 27 1 15 7 16 ar 16 8 14 1 17 11 15 1 18 11 19 1 19 11 28 1 20 12 16 ar 21 12 29 1 22 13 14 1 23 13 15 1 24 13 18 1 25 13 17 1 26 14 30 1 27 14 31 1 28 15 32 1 29 15 33 1 30 16 34 1 31 18 35 1 32 19 23 1 33 19 24 1 34 19 36 1 35 20 22 1 36 20 37 1 37 20 38 1 38 21 39 1 39 21 40 1 40 21 41 1 41 22 25 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 25 52 1 @MOLECULE ETODOLAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4929 1.7577 -0.9728 O.3 1 LIG1 -0.3664 2 O -1.8776 -1.3215 1.3882 O.3 1 LIG1 -0.4805 3 O -1.9633 -2.0304 -0.7968 O.2 1 LIG1 -0.2509 4 N 1.1098 -0.6153 1.8157 N.ar 1 LIG1 -0.3552 5 C 0.2967 0.4502 -0.3910 C.3 1 LIG1 0.1190 6 C 0.9628 0.4705 0.9680 C.ar 1 LIG1 0.0531 7 C 1.4611 1.5773 1.5947 C.ar 1 LIG1 -0.0141 8 C 1.4135 2.9223 0.9580 C.3 1 LIG1 -0.0018 9 C 0.9960 -0.4668 -1.4387 C.3 1 LIG1 -0.0205 10 C -1.2453 0.2436 -0.3213 C.3 1 LIG1 0.0793 11 C 1.9675 1.1595 2.8723 C.ar 1 LIG1 0.0035 12 C 0.3377 2.9152 -0.1416 C.3 1 LIG1 0.0529 13 C 1.7321 -0.2423 2.9924 C.ar 1 LIG1 0.0502 14 C 2.1046 -0.9680 4.1417 C.ar 1 LIG1 -0.0237 15 C 1.4778 -1.8584 -0.9893 C.3 1 LIG1 -0.0623 16 C 2.5976 1.8084 3.9598 C.ar 1 LIG1 -0.0523 17 C -1.7254 -1.1646 0.0421 C.2 1 LIG1 0.3079 18 C 1.8304 -2.4579 4.2352 C.3 1 LIG1 -0.0286 19 C 2.7304 -0.2904 5.2069 C.ar 1 LIG1 -0.0566 20 C 2.9760 1.0931 5.1139 C.ar 1 LIG1 -0.0608 21 C 0.3833 -2.7575 4.6428 C.3 1 LIG1 -0.0612 22 H 1.2012 3.6994 1.6925 H 1 LIG1 0.0336 23 H 2.3843 3.1560 0.5204 H 1 LIG1 0.0336 24 H 0.3538 -0.5686 -2.3143 H 1 LIG1 0.0294 25 H 1.8881 0.0475 -1.7997 H 1 LIG1 0.0294 26 H -1.6949 0.9462 0.3802 H 1 LIG1 0.0410 27 H -1.6777 0.4818 -1.2939 H 1 LIG1 0.0410 28 H 0.4219 3.8133 -0.7536 H 1 LIG1 0.0563 29 H -0.6593 2.9321 0.2981 H 1 LIG1 0.0563 30 H 0.7909 -1.5437 1.5808 H 1 LIG1 0.1657 31 H 1.8589 -2.4184 -1.8434 H 1 LIG1 0.0231 32 H 2.2946 -1.7864 -0.2715 H 1 LIG1 0.0231 33 H 0.6848 -2.4543 -0.5421 H 1 LIG1 0.0231 34 H 2.7898 2.8696 3.9042 H 1 LIG1 0.0624 35 H 2.0487 -2.9219 3.2727 H 1 LIG1 0.0311 36 H 2.5164 -2.9088 4.9533 H 1 LIG1 0.0311 37 H 3.0217 -0.8270 6.0982 H 1 LIG1 0.0621 38 H 3.4552 1.6093 5.9329 H 1 LIG1 0.0618 39 H 0.2120 -3.8322 4.7048 H 1 LIG1 0.0233 40 H 0.1528 -2.3265 5.6174 H 1 LIG1 0.0233 41 H -0.3238 -2.3490 3.9202 H 1 LIG1 0.0233 42 H -2.1951 -2.1823 1.6138 H 1 LIG1 0.2951 @BOND 1 1 5 1 2 1 12 1 3 2 17 1 4 2 42 1 5 3 17 2 6 4 6 ar 7 4 13 ar 8 4 30 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 ar 13 7 8 1 14 7 11 ar 15 8 12 1 16 8 22 1 17 8 23 1 18 9 15 1 19 9 24 1 20 9 25 1 21 10 17 1 22 10 26 1 23 10 27 1 24 11 13 ar 25 11 16 ar 26 12 28 1 27 12 29 1 28 13 14 ar 29 14 18 1 30 14 19 ar 31 15 31 1 32 15 32 1 33 15 33 1 34 16 20 ar 35 16 34 1 36 18 21 1 37 18 35 1 38 18 36 1 39 19 20 ar 40 19 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ETODOLAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2056 1.9381 -0.7576 O.3 1 LIG1 -0.3664 2 O 1.1457 -2.4696 -0.4405 O.3 1 LIG1 -0.4805 3 O -0.9643 -2.3298 -1.3407 O.2 1 LIG1 -0.2509 4 N 0.9081 -0.5232 1.9220 N.ar 1 LIG1 -0.3552 5 C -0.0877 0.6657 -0.1401 C.3 1 LIG1 0.1190 6 C 0.7365 0.5986 1.1274 C.ar 1 LIG1 0.0531 7 C 1.4308 1.6340 1.6856 C.ar 1 LIG1 -0.0141 8 C 1.4605 2.9838 1.0579 C.3 1 LIG1 -0.0018 9 C -1.6321 0.6023 0.0762 C.3 1 LIG1 -0.0205 10 C 0.4084 -0.3236 -1.2329 C.3 1 LIG1 0.0793 11 C 2.0566 1.1397 2.8803 C.ar 1 LIG1 0.0035 12 C 0.2857 3.1062 0.0731 C.3 1 LIG1 0.0529 13 C 1.7099 -0.2379 3.0113 C.ar 1 LIG1 0.0502 14 C 2.1654 -1.0253 4.0878 C.ar 1 LIG1 -0.0237 15 C -2.1482 -0.3414 1.1775 C.3 1 LIG1 -0.0623 16 C 2.8868 1.6989 3.8797 C.ar 1 LIG1 -0.0523 17 C 0.0986 -1.8083 -1.0116 C.2 1 LIG1 0.3079 18 C 1.7724 -2.4875 4.1940 C.3 1 LIG1 -0.0286 19 C 2.9880 -0.4355 5.0681 C.ar 1 LIG1 -0.0566 20 C 3.3471 0.9221 4.9620 C.ar 1 LIG1 -0.0608 21 C 0.3718 -2.6708 4.7893 C.3 1 LIG1 -0.0612 22 H 1.4099 3.7708 1.8106 H 1 LIG1 0.0336 23 H 2.4013 3.1173 0.5232 H 1 LIG1 0.0336 24 H -2.0064 1.5881 0.3445 H 1 LIG1 0.0294 25 H -2.1236 0.3710 -0.8694 H 1 LIG1 0.0294 26 H 1.4824 -0.2006 -1.3813 H 1 LIG1 0.0410 27 H -0.0491 -0.0552 -2.1862 H 1 LIG1 0.0410 28 H 0.4150 3.9875 -0.5552 H 1 LIG1 0.0563 29 H -0.6453 3.2519 0.6195 H 1 LIG1 0.0563 30 H 0.4950 -1.4187 1.7065 H 1 LIG1 0.1657 31 H -3.2381 -0.3465 1.1928 H 1 LIG1 0.0231 32 H -1.8216 -1.3694 1.0314 H 1 LIG1 0.0231 33 H -1.8164 -0.0200 2.1649 H 1 LIG1 0.0231 34 H 3.1703 2.7387 3.8120 H 1 LIG1 0.0624 35 H 1.8172 -2.9416 3.2035 H 1 LIG1 0.0311 36 H 2.5047 -3.0165 4.8051 H 1 LIG1 0.0311 37 H 3.3455 -1.0200 5.9033 H 1 LIG1 0.0621 38 H 3.9786 1.3705 5.7149 H 1 LIG1 0.0618 39 H 0.1143 -3.7279 4.8577 H 1 LIG1 0.0233 40 H 0.3133 -2.2480 5.7927 H 1 LIG1 0.0233 41 H -0.3860 -2.1831 4.1754 H 1 LIG1 0.0233 42 H 0.9677 -3.3907 -0.3279 H 1 LIG1 0.2951 @BOND 1 1 5 1 2 1 12 1 3 2 17 1 4 2 42 1 5 3 17 2 6 4 6 ar 7 4 13 ar 8 4 30 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 ar 13 7 8 1 14 7 11 ar 15 8 12 1 16 8 22 1 17 8 23 1 18 9 15 1 19 9 24 1 20 9 25 1 21 10 17 1 22 10 26 1 23 10 27 1 24 11 13 ar 25 11 16 ar 26 12 28 1 27 12 29 1 28 13 14 ar 29 14 18 1 30 14 19 ar 31 15 31 1 32 15 32 1 33 15 33 1 34 16 20 ar 35 16 34 1 36 18 21 1 37 18 35 1 38 18 36 1 39 19 20 ar 40 19 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE FLUOXETINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 5.4395 5.6699 -0.2135 F 1 LIG1 -0.1659 2 F 5.7322 4.4076 -1.9509 F 1 LIG1 -0.1659 3 F 4.2317 5.9617 -1.9894 F 1 LIG1 -0.1659 4 O 0.9019 1.4521 0.9501 O.3 1 LIG1 -0.4842 5 N -0.0888 -1.3405 -2.2074 N.3 1 LIG1 -0.3188 6 C 1.1312 0.0577 1.1606 C.3 1 LIG1 0.1263 7 C 1.1360 -0.6986 -0.1895 C.3 1 LIG1 0.0010 8 C 0.1040 -0.5295 2.1214 C.ar 1 LIG1 -0.0073 9 C -0.2058 -0.6407 -0.9386 C.3 1 LIG1 -0.0007 10 C -1.1505 0.0914 2.3169 C.ar 1 LIG1 -0.0551 11 C 0.3976 -1.7261 2.8107 C.ar 1 LIG1 -0.0551 12 C 1.8948 2.2560 0.4272 C.ar 1 LIG1 0.1214 13 C -2.0935 -0.4738 3.1972 C.ar 1 LIG1 -0.0614 14 C -0.5455 -2.2908 3.6911 C.ar 1 LIG1 -0.0614 15 C 3.2334 1.8486 0.1994 C.ar 1 LIG1 -0.0194 16 C 1.5325 3.5830 0.1196 C.ar 1 LIG1 -0.0194 17 C 3.8002 4.0738 -0.6498 C.ar 1 LIG1 0.0550 18 C -1.7912 -1.6642 3.8855 C.ar 1 LIG1 -0.0617 19 C -1.3538 -1.2820 -2.9187 C.3 1 LIG1 -0.0158 20 C 4.1743 2.7510 -0.3339 C.ar 1 LIG1 -0.0467 21 C 2.4724 4.4859 -0.4131 C.ar 1 LIG1 -0.0467 22 C 4.8217 5.0486 -1.2172 C.3 1 LIG1 0.4174 23 H 2.0912 -0.0758 1.6595 H 1 LIG1 0.0785 24 H 1.9211 -0.3071 -0.8354 H 1 LIG1 0.0317 25 H 1.3977 -1.7422 -0.0094 H 1 LIG1 0.0317 26 H -0.9957 -1.1008 -0.3438 H 1 LIG1 0.0425 27 H -0.4903 0.3972 -1.1173 H 1 LIG1 0.0425 28 H -1.4003 1.0010 1.7909 H 1 LIG1 0.0621 29 H 1.3494 -2.2156 2.6645 H 1 LIG1 0.0621 30 H 0.6362 -0.9132 -2.7665 H 1 LIG1 0.1216 31 H -3.0504 0.0055 3.3428 H 1 LIG1 0.0618 32 H -0.3137 -3.2057 4.2163 H 1 LIG1 0.0618 33 H 3.5699 0.8488 0.4238 H 1 LIG1 0.0654 34 H 0.5190 3.9130 0.2946 H 1 LIG1 0.0654 35 H -2.5150 -2.0975 4.5600 H 1 LIG1 0.0618 36 H -1.2701 -1.8098 -3.8689 H 1 LIG1 0.0388 37 H -2.1489 -1.7523 -2.3389 H 1 LIG1 0.0388 38 H -1.6375 -0.2498 -3.1272 H 1 LIG1 0.0388 39 H 5.1899 2.4217 -0.4973 H 1 LIG1 0.0624 40 H 2.1684 5.4979 -0.6368 H 1 LIG1 0.0624 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 6 1 5 4 12 1 6 5 9 1 7 5 19 1 8 5 30 1 9 6 7 1 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 7 25 1 15 8 10 ar 16 8 11 ar 17 9 26 1 18 9 27 1 19 10 13 ar 20 10 28 1 21 11 14 ar 22 11 29 1 23 12 15 ar 24 12 16 ar 25 13 18 ar 26 13 31 1 27 14 18 ar 28 14 32 1 29 15 20 ar 30 15 33 1 31 16 21 ar 32 16 34 1 33 17 20 ar 34 17 21 ar 35 17 22 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @MOLECULE FLUOXETINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.5600 5.6888 -1.6651 F 1 LIG1 -0.1659 2 F 6.0730 5.0115 -0.2687 F 1 LIG1 -0.1659 3 F 5.9685 4.1622 -2.2601 F 1 LIG1 -0.1659 4 O 1.7874 0.5099 0.7801 O.3 1 LIG1 -0.4842 5 N -1.5576 0.2681 -1.9581 N.3 1 LIG1 -0.3188 6 C 0.4686 0.7499 1.2745 C.3 1 LIG1 0.1263 7 C -0.5017 1.0476 0.1063 C.3 1 LIG1 0.0010 8 C -0.0233 -0.4202 2.1181 C.ar 1 LIG1 -0.0073 9 C -0.6621 -0.1205 -0.8809 C.3 1 LIG1 -0.0007 10 C 0.5230 -1.7139 1.9598 C.ar 1 LIG1 -0.0551 11 C -1.0582 -0.2173 3.0567 C.ar 1 LIG1 -0.0551 12 C 2.5625 1.5521 0.3127 C.ar 1 LIG1 0.1214 13 C 0.0453 -2.7870 2.7371 C.ar 1 LIG1 -0.0614 14 C -1.5354 -1.2905 3.8341 C.ar 1 LIG1 -0.0614 15 C 2.2222 2.9247 0.4112 C.ar 1 LIG1 -0.0194 16 C 3.7885 1.2032 -0.2890 C.ar 1 LIG1 -0.0194 17 C 4.3082 3.5553 -0.7046 C.ar 1 LIG1 0.0550 18 C -0.9830 -2.5756 3.6752 C.ar 1 LIG1 -0.0617 19 C -1.7079 -0.8332 -2.8931 C.3 1 LIG1 -0.0158 20 C 3.0887 3.9140 -0.0934 C.ar 1 LIG1 -0.0467 21 C 4.6555 2.1913 -0.7933 C.ar 1 LIG1 -0.0467 22 C 5.2461 4.6272 -1.2402 C.3 1 LIG1 0.4174 23 H 0.4918 1.5991 1.9576 H 1 LIG1 0.0785 24 H -1.4790 1.3065 0.5158 H 1 LIG1 0.0317 25 H -0.1704 1.9296 -0.4408 H 1 LIG1 0.0317 26 H 0.3087 -0.3973 -1.2943 H 1 LIG1 0.0425 27 H -1.0657 -0.9973 -0.3731 H 1 LIG1 0.0425 28 H 1.3074 -1.8936 1.2394 H 1 LIG1 0.0621 29 H -1.4903 0.7647 3.1826 H 1 LIG1 0.0621 30 H -2.4598 0.5177 -1.5781 H 1 LIG1 0.1216 31 H 0.4672 -3.7734 2.6119 H 1 LIG1 0.0618 32 H -2.3263 -1.1277 4.5515 H 1 LIG1 0.0618 33 H 1.3018 3.2513 0.8690 H 1 LIG1 0.0654 34 H 4.0677 0.1625 -0.3652 H 1 LIG1 0.0654 35 H -1.3492 -3.3990 4.2707 H 1 LIG1 0.0618 36 H -2.3754 -0.5428 -3.7045 H 1 LIG1 0.0388 37 H -0.7464 -1.1092 -3.3277 H 1 LIG1 0.0388 38 H -2.1326 -1.7087 -2.4006 H 1 LIG1 0.0388 39 H 2.8120 4.9544 -0.0060 H 1 LIG1 0.0624 40 H 5.5901 1.8960 -1.2468 H 1 LIG1 0.0624 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 6 1 5 4 12 1 6 5 9 1 7 5 19 1 8 5 30 1 9 6 7 1 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 7 25 1 15 8 10 ar 16 8 11 ar 17 9 26 1 18 9 27 1 19 10 13 ar 20 10 28 1 21 11 14 ar 22 11 29 1 23 12 15 ar 24 12 16 ar 25 13 18 ar 26 13 31 1 27 14 18 ar 28 14 32 1 29 15 20 ar 30 15 33 1 31 16 21 ar 32 16 34 1 33 17 20 ar 34 17 21 ar 35 17 22 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @MOLECULE LEVOCARNITINE 27 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3982 2.2019 0.1154 C.3 1 LIG1 0.0757 2 C -0.8214 0.7484 -0.1329 C.2 1 LIG1 0.3074 3 N 2.9496 4.2034 0.0948 N.4 1 LIG1 0.2387 4 O -0.0775 -0.1205 -0.5833 O.2 1 LIG1 -0.2509 5 C 0.9975 2.5709 -0.4403 C.3 1 LIG1 0.1049 6 C 1.4696 3.9576 0.0774 C.3 1 LIG1 -0.0037 7 O -2.1208 0.5495 0.2280 O.3 1 LIG1 -0.4805 8 O 0.9094 2.6097 -1.8542 O.3 1 LIG1 -0.3860 9 C 3.1765 5.6177 0.4941 C.3 1 LIG1 -0.0417 10 C 3.6257 3.3273 1.0896 C.3 1 LIG1 -0.0417 11 C 3.5603 3.9947 -1.2443 C.3 1 LIG1 -0.0417 12 H 1.7033 1.7913 -0.1585 H 1 LIG1 0.0652 13 H -0.4066 2.3427 1.1968 H 1 LIG1 0.0405 14 H -1.1581 2.8738 -0.2866 H 1 LIG1 0.0405 15 H 0.9703 4.7395 -0.4984 H 1 LIG1 0.0841 16 H 1.1127 4.0895 1.1004 H 1 LIG1 0.0841 17 H -2.3982 -0.3427 0.0869 H 1 LIG1 0.2951 18 H 0.2140 3.1997 -2.1040 H 1 LIG1 0.2100 19 H 4.2408 5.8543 0.5396 H 1 LIG1 0.0778 20 H 2.7187 6.3089 -0.2154 H 1 LIG1 0.0778 21 H 2.7527 5.8247 1.4782 H 1 LIG1 0.0778 22 H 4.6822 3.5848 1.1804 H 1 LIG1 0.0778 23 H 3.1780 3.4312 2.0791 H 1 LIG1 0.0778 24 H 3.5840 2.2743 0.8136 H 1 LIG1 0.0778 25 H 4.6118 4.2858 -1.2465 H 1 LIG1 0.0778 26 H 3.5215 2.9485 -1.5491 H 1 LIG1 0.0778 27 H 3.0515 4.5875 -2.0060 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 4 2 6 2 7 1 7 3 6 1 8 3 9 1 9 3 10 1 10 3 11 1 11 5 6 1 12 5 8 1 13 5 12 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 @MOLECULE LEVOCARNITINE 27 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4337 2.2436 0.0221 C.3 1 LIG1 0.0757 2 C -0.9657 0.9356 -0.5763 C.2 1 LIG1 0.3074 3 N 2.8925 4.2806 -0.0854 N.4 1 LIG1 0.2387 4 O -0.2499 0.0499 -1.0399 O.2 1 LIG1 -0.2509 5 C 1.1056 2.3905 -0.0217 C.3 1 LIG1 0.1049 6 C 1.5474 3.8207 0.3935 C.3 1 LIG1 -0.0037 7 O -2.3270 0.8890 -0.5215 O.3 1 LIG1 -0.4805 8 O 1.6608 1.4574 0.8881 O.3 1 LIG1 -0.3860 9 C 3.1647 5.6121 0.5182 C.3 1 LIG1 -0.0417 10 C 3.9756 3.3516 0.3312 C.3 1 LIG1 -0.0417 11 C 2.9107 4.4305 -1.5656 C.3 1 LIG1 -0.0417 12 H 1.4504 2.1491 -1.0261 H 1 LIG1 0.0652 13 H -0.7951 2.3403 1.0470 H 1 LIG1 0.0405 14 H -0.8916 3.0561 -0.5434 H 1 LIG1 0.0405 15 H 0.8133 4.5357 0.0178 H 1 LIG1 0.0841 16 H 1.4928 3.9045 1.4809 H 1 LIG1 0.0841 17 H -2.6737 0.0883 -0.8843 H 1 LIG1 0.2951 18 H 1.4027 0.5869 0.6202 H 1 LIG1 0.2100 19 H 4.1285 6.0084 0.1945 H 1 LIG1 0.0778 20 H 2.4007 6.3387 0.2369 H 1 LIG1 0.0778 21 H 3.1839 5.5571 1.6079 H 1 LIG1 0.0778 22 H 4.9579 3.7555 0.0813 H 1 LIG1 0.0778 23 H 3.9531 3.1785 1.4082 H 1 LIG1 0.0778 24 H 3.8951 2.3856 -0.1678 H 1 LIG1 0.0778 25 H 3.8508 4.8718 -1.9006 H 1 LIG1 0.0778 26 H 2.8128 3.4761 -2.0815 H 1 LIG1 0.0778 27 H 2.1042 5.0803 -1.9086 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 5 1 3 1 13 1 4 1 14 1 5 2 4 2 6 2 7 1 7 3 6 1 8 3 9 1 9 3 10 1 10 3 11 1 11 5 6 1 12 5 8 1 13 5 12 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 @MOLECULE BEPRIDIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.3779 0.2394 0.1726 N.pl3 1 LIG1 -0.3240 2 N 1.1664 1.1948 2.8543 N.3 1 LIG1 -0.2957 3 C 0.5611 0.3227 1.8280 C.3 1 LIG1 0.0494 4 C -0.4876 1.0893 0.9677 C.3 1 LIG1 0.0303 5 C -1.8661 0.7888 -1.0939 C.3 1 LIG1 0.0373 6 C -2.2681 -0.6460 0.8259 C.ar 1 LIG1 0.0300 7 O 1.1640 -1.3540 0.0663 O.3 1 LIG1 -0.3779 8 C -1.2559 0.1519 -2.3310 C.ar 1 LIG1 -0.0302 9 H 0.0661 -0.4924 2.3542 H 1 LIG1 0.0501 10 C 1.6359 -0.2916 0.8863 C.3 1 LIG1 0.0647 11 C 0.2121 1.7519 3.8032 C.3 1 LIG1 -0.0007 12 C 2.1221 0.5219 3.7248 C.3 1 LIG1 -0.0007 13 C -2.8647 -1.7045 0.1003 C.ar 1 LIG1 -0.0407 14 C -2.6009 -0.5103 2.1975 C.ar 1 LIG1 -0.0407 15 C 0.9152 -2.5723 0.7558 C.3 1 LIG1 0.0500 16 C 0.9281 -3.7382 -0.2483 C.3 1 LIG1 -0.0232 17 C -2.0808 -0.4885 -3.2800 C.ar 1 LIG1 -0.0571 18 C 0.1377 0.2047 -2.5450 C.ar 1 LIG1 -0.0571 19 C 2.3020 1.4134 4.9562 C.3 1 LIG1 -0.0390 20 C 1.0278 2.2628 4.9917 C.3 1 LIG1 -0.0390 21 C 0.8999 -5.0916 0.4768 C.3 1 LIG1 -0.0606 22 C -0.2199 -3.6456 -1.2637 C.3 1 LIG1 -0.0606 23 C -3.7489 -2.6069 0.7214 C.ar 1 LIG1 -0.0600 24 C -3.4862 -1.4106 2.8213 C.ar 1 LIG1 -0.0600 25 C -1.5147 -1.0866 -4.4228 C.ar 1 LIG1 -0.0615 26 C 0.7042 -0.3935 -3.6871 C.ar 1 LIG1 -0.0615 27 C -0.1219 -1.0412 -4.6255 C.ar 1 LIG1 -0.0617 28 C -4.0599 -2.4618 2.0847 C.ar 1 LIG1 -0.0616 29 H -1.1244 1.7288 1.5753 H 1 LIG1 0.0480 30 H 0.0420 1.7735 0.3038 H 1 LIG1 0.0480 31 H -2.9534 0.7125 -1.1441 H 1 LIG1 0.0513 32 H -1.6543 1.8579 -1.1324 H 1 LIG1 0.0513 33 H 2.0262 0.4875 0.2312 H 1 LIG1 0.0576 34 H 2.5023 -0.6638 1.4303 H 1 LIG1 0.0576 35 H -0.3850 2.5521 3.3669 H 1 LIG1 0.0427 36 H -0.4683 0.9725 4.1493 H 1 LIG1 0.0427 37 H 1.7263 -0.4465 4.0359 H 1 LIG1 0.0427 38 H 3.0775 0.3502 3.2298 H 1 LIG1 0.0427 39 H -2.6365 -1.8477 -0.9440 H 1 LIG1 0.0636 40 H -2.1935 0.2877 2.7967 H 1 LIG1 0.0636 41 H 1.6896 -2.7453 1.5047 H 1 LIG1 0.0562 42 H -0.0374 -2.5234 1.2839 H 1 LIG1 0.0562 43 H 1.8663 -3.6834 -0.8020 H 1 LIG1 0.0318 44 H -3.1498 -0.5306 -3.1309 H 1 LIG1 0.0621 45 H 0.7770 0.6995 -1.8297 H 1 LIG1 0.0621 46 H 2.4311 0.8216 5.8629 H 1 LIG1 0.0278 47 H 3.1785 2.0529 4.8444 H 1 LIG1 0.0278 48 H 1.2753 3.3167 4.8593 H 1 LIG1 0.0278 49 H 0.4832 2.1601 5.9307 H 1 LIG1 0.0278 50 H 0.9487 -5.9186 -0.2321 H 1 LIG1 0.0233 51 H 1.7464 -5.1926 1.1566 H 1 LIG1 0.0233 52 H -0.0129 -5.2079 1.0621 H 1 LIG1 0.0233 53 H -0.1290 -4.4169 -2.0287 H 1 LIG1 0.0233 54 H -1.1858 -3.7778 -0.7780 H 1 LIG1 0.0233 55 H -0.2269 -2.6814 -1.7712 H 1 LIG1 0.0233 56 H -4.1862 -3.4125 0.1502 H 1 LIG1 0.0618 57 H -3.7267 -1.2917 3.8675 H 1 LIG1 0.0618 58 H -2.1492 -1.5811 -5.1434 H 1 LIG1 0.0618 59 H 1.7723 -0.3560 -3.8418 H 1 LIG1 0.0618 60 H 0.3122 -1.5010 -5.5011 H 1 LIG1 0.0618 61 H -4.7382 -3.1529 2.5631 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 11 1 6 2 12 1 7 3 4 1 8 3 10 1 9 3 9 1 10 4 29 1 11 4 30 1 12 5 8 1 13 5 31 1 14 5 32 1 15 6 13 ar 16 6 14 ar 17 7 10 1 18 7 15 1 19 8 17 ar 20 8 18 ar 21 10 33 1 22 10 34 1 23 11 20 1 24 11 35 1 25 11 36 1 26 12 19 1 27 12 37 1 28 12 38 1 29 13 23 ar 30 13 39 1 31 14 24 ar 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 21 1 37 16 22 1 38 16 43 1 39 17 25 ar 40 17 44 1 41 18 26 ar 42 18 45 1 43 19 20 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 21 52 1 51 22 53 1 52 22 54 1 53 22 55 1 54 23 28 ar 55 23 56 1 56 24 28 ar 57 24 57 1 58 25 27 ar 59 25 58 1 60 26 27 ar 61 26 59 1 62 27 60 1 63 28 61 1 @MOLECULE BEPRIDIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.3624 0.0148 0.2297 N.pl3 1 LIG1 -0.3240 2 N 0.6546 1.4569 3.1183 N.3 1 LIG1 -0.2957 3 C 0.3266 0.4715 2.0680 C.3 1 LIG1 0.0494 4 C -1.1058 0.6851 1.5054 C.3 1 LIG1 0.0303 5 C -0.7046 0.5634 -0.9579 C.3 1 LIG1 0.0373 6 C -2.7020 -0.3618 0.0017 C.ar 1 LIG1 0.0300 7 O 0.5667 -1.9065 1.4914 O.3 1 LIG1 -0.3779 8 C 0.0135 -0.4532 -1.8278 C.ar 1 LIG1 -0.0302 9 H 1.0445 0.6123 1.2602 H 1 LIG1 0.0501 10 C 0.4587 -0.9909 2.5714 C.3 1 LIG1 0.0647 11 C 0.5904 2.8423 2.6707 C.3 1 LIG1 -0.0007 12 C 2.0145 1.3520 3.6325 C.3 1 LIG1 -0.0007 13 C -2.9847 -1.5472 -0.7125 C.ar 1 LIG1 -0.0407 14 C -3.7860 0.4299 0.4552 C.ar 1 LIG1 -0.0407 15 C 0.6708 -3.2543 1.9292 C.3 1 LIG1 0.0500 16 C 1.0062 -4.1793 0.7468 C.3 1 LIG1 -0.0232 17 C -0.5837 -0.9186 -3.0184 C.ar 1 LIG1 -0.0571 18 C 1.2896 -0.9279 -1.4580 C.ar 1 LIG1 -0.0571 19 C 2.3208 2.6718 4.3437 C.3 1 LIG1 -0.0390 20 C 1.3592 3.6743 3.6990 C.3 1 LIG1 -0.0390 21 C 1.3302 -5.5992 1.2341 C.3 1 LIG1 -0.0606 22 C -0.1204 -4.2087 -0.2943 C.3 1 LIG1 -0.0606 23 C -4.3134 -1.9414 -0.9613 C.ar 1 LIG1 -0.0600 24 C -5.1157 0.0374 0.2071 C.ar 1 LIG1 -0.0600 25 C 0.0821 -1.8638 -3.8230 C.ar 1 LIG1 -0.0615 26 C 1.9566 -1.8711 -2.2636 C.ar 1 LIG1 -0.0615 27 C 1.3518 -2.3414 -3.4450 C.ar 1 LIG1 -0.0617 28 C -5.3808 -1.1495 -0.5003 C.ar 1 LIG1 -0.0616 29 H -1.8278 0.3631 2.2574 H 1 LIG1 0.0480 30 H -1.3034 1.7412 1.3307 H 1 LIG1 0.0480 31 H -1.4378 1.0944 -1.5675 H 1 LIG1 0.0513 32 H 0.0214 1.3201 -0.6587 H 1 LIG1 0.0513 33 H 1.3543 -1.1188 3.1767 H 1 LIG1 0.0576 34 H -0.3880 -1.2509 3.2089 H 1 LIG1 0.0576 35 H 1.0704 2.9422 1.6956 H 1 LIG1 0.0427 36 H -0.4362 3.1957 2.5768 H 1 LIG1 0.0427 37 H 2.1321 0.5105 4.3147 H 1 LIG1 0.0427 38 H 2.7163 1.2164 2.8077 H 1 LIG1 0.0427 39 H -2.1817 -2.1683 -1.0737 H 1 LIG1 0.0636 40 H -3.6124 1.3521 0.9895 H 1 LIG1 0.0636 41 H 1.4608 -3.3358 2.6777 H 1 LIG1 0.0562 42 H -0.2600 -3.5627 2.4079 H 1 LIG1 0.0562 43 H 1.9010 -3.7883 0.2608 H 1 LIG1 0.0318 44 H -1.5586 -0.5583 -3.3130 H 1 LIG1 0.0621 45 H 1.7594 -0.5760 -0.5522 H 1 LIG1 0.0621 46 H 2.1166 2.5882 5.4118 H 1 LIG1 0.0278 47 H 3.3653 2.9605 4.2227 H 1 LIG1 0.0278 48 H 1.8808 4.5101 3.2318 H 1 LIG1 0.0278 49 H 0.6793 4.0791 4.4495 H 1 LIG1 0.0278 50 H 1.6077 -6.2468 0.4019 H 1 LIG1 0.0233 51 H 2.1640 -5.5942 1.9367 H 1 LIG1 0.0233 52 H 0.4740 -6.0507 1.7364 H 1 LIG1 0.0233 53 H 0.1283 -4.8661 -1.1277 H 1 LIG1 0.0233 54 H -1.0586 -4.5552 0.1398 H 1 LIG1 0.0233 55 H -0.2880 -3.2161 -0.7058 H 1 LIG1 0.0233 56 H -4.5123 -2.8522 -1.5066 H 1 LIG1 0.0618 57 H -5.9331 0.6501 0.5578 H 1 LIG1 0.0618 58 H -0.3817 -2.2226 -4.7300 H 1 LIG1 0.0618 59 H 2.9303 -2.2364 -1.9724 H 1 LIG1 0.0618 60 H 1.8619 -3.0669 -4.0613 H 1 LIG1 0.0618 61 H -6.4005 -1.4505 -0.6910 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 11 1 6 2 12 1 7 3 4 1 8 3 10 1 9 3 9 1 10 4 29 1 11 4 30 1 12 5 8 1 13 5 31 1 14 5 32 1 15 6 13 ar 16 6 14 ar 17 7 10 1 18 7 15 1 19 8 17 ar 20 8 18 ar 21 10 33 1 22 10 34 1 23 11 20 1 24 11 35 1 25 11 36 1 26 12 19 1 27 12 37 1 28 12 38 1 29 13 23 ar 30 13 39 1 31 14 24 ar 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 21 1 37 16 22 1 38 16 43 1 39 17 25 ar 40 17 44 1 41 18 26 ar 42 18 45 1 43 19 20 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 21 52 1 51 22 53 1 52 22 54 1 53 22 55 1 54 23 28 ar 55 23 56 1 56 24 28 ar 57 24 57 1 58 25 27 ar 59 25 58 1 60 26 27 ar 61 26 59 1 62 27 60 1 63 28 61 1 @MOLECULE TERAZOSIN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1384 0.9458 -0.5297 C.ar 1 LIG1 0.1635 2 C -0.7913 1.9624 -0.1625 C.ar 1 LIG1 0.1623 3 C -2.1210 1.6069 0.1380 C.ar 1 LIG1 -0.0038 4 C -0.3007 -0.4041 -0.5464 C.ar 1 LIG1 0.0099 5 C -1.6244 -0.7621 -0.2284 C.ar 1 LIG1 0.0816 6 C -2.5402 0.2613 0.1125 C.ar 1 LIG1 0.0437 7 C -3.8603 -0.1468 0.4171 C.ar 1 LIG1 0.1291 8 N -4.2215 -1.4440 0.3836 N.ar 1 LIG1 -0.1992 9 C -3.2879 -2.3424 0.0507 C.ar 1 LIG1 0.2201 10 N -2.0171 -2.0544 -0.2535 N.ar 1 LIG1 -0.2141 11 N -3.6699 -3.6876 0.0190 N.pl3 1 LIG1 -0.2966 12 C -4.9448 -4.1371 0.5797 C.3 1 LIG1 0.0307 13 C -4.9104 -5.6189 0.9971 C.3 1 LIG1 0.0306 14 N -4.5245 -6.5046 -0.1163 N.am 1 LIG1 -0.2964 15 C -3.6235 -5.9080 -1.1184 C.3 1 LIG1 0.0306 16 C -2.8131 -4.7217 -0.5628 C.3 1 LIG1 0.0307 17 C -4.9391 -7.7984 -0.1309 C.2 1 LIG1 0.2445 18 C -4.7053 -8.7121 -1.3523 C.3 1 LIG1 0.1346 19 C -3.3280 -9.3918 -1.3975 C.3 1 LIG1 -0.0159 20 C -2.8804 -9.2109 -2.8422 C.3 1 LIG1 -0.0266 21 C -4.1527 -8.7736 -3.5642 C.3 1 LIG1 0.0487 22 O -4.8367 -8.0119 -2.5831 O.3 1 LIG1 -0.3674 23 N -4.8610 0.7583 0.7684 N.pl3 1 LIG1 -0.3425 24 O 1.4253 1.2997 -0.8833 O.3 1 LIG1 -0.4914 25 C 2.3496 0.2832 -1.2443 C.3 1 LIG1 0.0790 26 O -0.5253 3.3154 -0.0896 O.3 1 LIG1 -0.4914 27 C 0.8008 3.7588 0.1552 C.3 1 LIG1 0.0790 28 O -5.5464 -8.2926 0.8202 O.2 1 LIG1 -0.2728 29 H -5.4741 -9.4875 -1.3509 H 1 LIG1 0.0693 30 H -2.8162 2.3904 0.4006 H 1 LIG1 0.0663 31 H 0.3682 -1.2069 -0.8142 H 1 LIG1 0.0677 32 H -5.2046 -3.5390 1.4538 H 1 LIG1 0.0480 33 H -5.7285 -3.9740 -0.1609 H 1 LIG1 0.0480 34 H -4.2051 -5.7604 1.8174 H 1 LIG1 0.0480 35 H -5.8966 -5.8787 1.3856 H 1 LIG1 0.0480 36 H -2.9129 -6.6423 -1.4927 H 1 LIG1 0.0480 37 H -4.2184 -5.5747 -1.9698 H 1 LIG1 0.0480 38 H -2.2118 -4.3092 -1.3735 H 1 LIG1 0.0480 39 H -2.1172 -5.0676 0.2024 H 1 LIG1 0.0480 40 H -2.6087 -8.9512 -0.7055 H 1 LIG1 0.0296 41 H -3.4207 -10.4492 -1.1469 H 1 LIG1 0.0296 42 H -2.1313 -8.4208 -2.9028 H 1 LIG1 0.0288 43 H -2.4467 -10.1155 -3.2693 H 1 LIG1 0.0288 44 H -3.9489 -8.1870 -4.4601 H 1 LIG1 0.0560 45 H -4.7583 -9.6365 -3.8461 H 1 LIG1 0.0560 46 H -4.6879 1.7511 0.8177 H 1 LIG1 0.1437 47 H -5.7966 0.4424 0.9786 H 1 LIG1 0.1437 48 H 3.3102 0.7409 -1.4799 H 1 LIG1 0.0660 49 H 2.5127 -0.4182 -0.4249 H 1 LIG1 0.0660 50 H 2.0196 -0.2610 -2.1301 H 1 LIG1 0.0660 51 H 0.7696 4.7838 0.5240 H 1 LIG1 0.0660 52 H 1.3015 3.1546 0.9132 H 1 LIG1 0.0660 53 H 1.3915 3.7641 -0.7611 H 1 LIG1 0.0660 @BOND 1 1 4 ar 2 1 24 1 3 1 2 ar 4 2 3 ar 5 2 26 1 6 3 6 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 7 23 1 15 8 9 ar 16 9 11 1 17 9 10 ar 18 11 16 1 19 11 12 1 20 12 13 1 21 12 32 1 22 12 33 1 23 13 14 1 24 13 34 1 25 13 35 1 26 14 15 1 27 14 17 am 28 15 16 1 29 15 36 1 30 15 37 1 31 16 38 1 32 16 39 1 33 17 18 1 34 17 28 2 35 18 19 1 36 18 22 1 37 18 29 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 27 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE TERAZOSIN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2145 0.4083 0.3255 C.ar 1 LIG1 0.1635 2 C -0.6645 1.4565 0.7271 C.ar 1 LIG1 0.1623 3 C -2.0571 1.2596 0.6461 C.ar 1 LIG1 -0.0038 4 C -0.3463 -0.7942 -0.1793 C.ar 1 LIG1 0.0099 5 C -1.7375 -0.9847 -0.2778 C.ar 1 LIG1 0.0816 6 C -2.5961 0.0571 0.1457 C.ar 1 LIG1 0.0437 7 C -3.9854 -0.1844 0.0339 C.ar 1 LIG1 0.1291 8 N -4.4608 -1.3473 -0.4520 N.ar 1 LIG1 -0.1992 9 C -3.5757 -2.2765 -0.8288 C.ar 1 LIG1 0.2201 10 N -2.2458 -2.1393 -0.7605 N.ar 1 LIG1 -0.2141 11 N -4.0712 -3.4856 -1.3331 N.pl3 1 LIG1 -0.2966 12 C -5.4960 -3.7119 -1.6091 C.3 1 LIG1 0.0307 13 C -5.9767 -5.0875 -1.0871 C.3 1 LIG1 0.0306 14 N -4.9196 -6.1149 -1.1025 N.am 1 LIG1 -0.2964 15 C -3.8886 -5.8560 -2.1160 C.3 1 LIG1 0.0306 16 C -3.1601 -4.5342 -1.8086 C.3 1 LIG1 0.0307 17 C -4.9723 -7.1764 -0.2577 C.2 1 LIG1 0.2445 18 C -3.7707 -8.1222 -0.0661 C.3 1 LIG1 0.1346 19 C -3.6303 -9.2135 -1.1251 C.3 1 LIG1 -0.0159 20 C -2.1712 -9.5872 -0.9617 C.3 1 LIG1 -0.0266 21 C -1.5060 -8.2616 -0.5816 C.3 1 LIG1 0.0487 22 O -2.5313 -7.4224 -0.0526 O.3 1 LIG1 -0.3674 23 N -4.9414 0.7562 0.4148 N.pl3 1 LIG1 -0.3425 24 O 1.5781 0.5774 0.4619 O.3 1 LIG1 -0.4914 25 C 2.4503 -0.4684 0.0576 C.3 1 LIG1 0.0790 26 O -0.2837 2.6849 1.2297 O.3 1 LIG1 -0.4914 27 C 0.9867 3.2198 0.8907 C.3 1 LIG1 0.0790 28 O -5.9717 -7.4032 0.4260 O.2 1 LIG1 -0.2728 29 H -3.8635 -8.6017 0.9104 H 1 LIG1 0.0693 30 H -2.7093 2.0580 0.9674 H 1 LIG1 0.0663 31 H 0.2795 -1.6129 -0.4984 H 1 LIG1 0.0677 32 H -6.1448 -2.9346 -1.2071 H 1 LIG1 0.0480 33 H -5.6240 -3.6722 -2.6914 H 1 LIG1 0.0480 34 H -6.3179 -4.9390 -0.0609 H 1 LIG1 0.0480 35 H -6.8419 -5.4304 -1.6556 H 1 LIG1 0.0480 36 H -3.1721 -6.6607 -2.2532 H 1 LIG1 0.0480 37 H -4.3916 -5.7735 -3.0808 H 1 LIG1 0.0480 38 H -2.6193 -4.1855 -2.6890 H 1 LIG1 0.0480 39 H -2.4175 -4.7255 -1.0328 H 1 LIG1 0.0480 40 H -4.2981 -10.0576 -0.9500 H 1 LIG1 0.0296 41 H -3.8206 -8.8339 -2.1293 H 1 LIG1 0.0296 42 H -2.0651 -10.3000 -0.1428 H 1 LIG1 0.0288 43 H -1.7421 -10.0373 -1.8573 H 1 LIG1 0.0288 44 H -0.7035 -8.4032 0.1427 H 1 LIG1 0.0560 45 H -1.0814 -7.7770 -1.4613 H 1 LIG1 0.0560 46 H -4.6829 1.6545 0.7949 H 1 LIG1 0.1437 47 H -5.9277 0.5582 0.3297 H 1 LIG1 0.1437 48 H 3.4816 -0.1590 0.2262 H 1 LIG1 0.0660 49 H 2.2814 -1.3766 0.6376 H 1 LIG1 0.0660 50 H 2.3438 -0.6894 -1.0053 H 1 LIG1 0.0660 51 H 0.9767 4.2956 1.0652 H 1 LIG1 0.0660 52 H 1.7731 2.7992 1.5178 H 1 LIG1 0.0660 53 H 1.2302 3.0624 -0.1611 H 1 LIG1 0.0660 @BOND 1 1 4 ar 2 1 24 1 3 1 2 ar 4 2 3 ar 5 2 26 1 6 3 6 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 7 23 1 15 8 9 ar 16 9 11 1 17 9 10 ar 18 11 16 1 19 11 12 1 20 12 13 1 21 12 32 1 22 12 33 1 23 13 14 1 24 13 34 1 25 13 35 1 26 14 15 1 27 14 17 am 28 15 16 1 29 15 36 1 30 15 37 1 31 16 38 1 32 16 39 1 33 17 18 1 34 17 28 2 35 18 19 1 36 18 22 1 37 18 29 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 27 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE PROPAFENONE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2564 1.8350 -0.3022 C.ar 1 LIG1 0.0590 2 C 0.7849 0.4936 0.1053 C.2 1 LIG1 0.1670 3 C 1.0616 3.0051 -0.2029 C.ar 1 LIG1 0.1311 4 O 2.3287 2.8900 0.3345 O.3 1 LIG1 -0.4887 5 O 1.9807 0.2034 0.1368 O.2 1 LIG1 -0.2919 6 C -0.2272 -0.5788 0.5202 C.3 1 LIG1 0.0146 7 C 3.1798 4.0291 0.3649 C.3 1 LIG1 0.1166 8 C 4.5570 3.6295 0.9229 C.3 1 LIG1 0.1015 9 C -0.4990 -1.5838 -0.6103 C.3 1 LIG1 -0.0207 10 N 6.5486 2.2388 0.4099 N.3 1 LIG1 -0.3134 11 H 5.2505 4.4440 0.7089 H 1 LIG1 0.0640 12 C -1.5230 -2.6248 -0.2032 C.ar 1 LIG1 -0.0469 13 O 4.4540 3.5205 2.3288 O.3 1 LIG1 -0.3872 14 C -1.0493 1.9376 -0.8424 C.ar 1 LIG1 -0.0477 15 C 5.0921 2.3148 0.3249 C.3 1 LIG1 0.0252 16 C 0.5295 4.2470 -0.6378 C.ar 1 LIG1 -0.0192 17 C 7.1000 1.0260 -0.1838 C.3 1 LIG1 -0.0043 18 C -2.8973 -2.3850 -0.4132 C.ar 1 LIG1 -0.0586 19 C -1.1074 -3.8339 0.3931 C.ar 1 LIG1 -0.0586 20 C 8.6309 1.0147 -0.0888 C.3 1 LIG1 -0.0433 21 C -1.5613 3.1758 -1.2669 C.ar 1 LIG1 -0.0609 22 C 9.2446 -0.2479 -0.7029 C.3 1 LIG1 -0.0641 23 C -0.7713 4.3312 -1.1641 C.ar 1 LIG1 -0.0583 24 C -2.0606 -4.7983 0.7747 C.ar 1 LIG1 -0.0615 25 C -3.8499 -3.3499 -0.0313 C.ar 1 LIG1 -0.0615 26 C -3.4317 -4.5567 0.5622 C.ar 1 LIG1 -0.0617 27 H 0.1701 -1.1054 1.3884 H 1 LIG1 0.0348 28 H -1.1540 -0.1097 0.8500 H 1 LIG1 0.0348 29 H 3.3096 4.4015 -0.6526 H 1 LIG1 0.0723 30 H 2.7450 4.8331 0.9613 H 1 LIG1 0.0723 31 H -0.8528 -1.0715 -1.5059 H 1 LIG1 0.0317 32 H 0.4259 -2.0880 -0.8949 H 1 LIG1 0.0317 33 H 6.9625 3.0557 -0.0274 H 1 LIG1 0.1220 34 H 4.1567 4.3476 2.6751 H 1 LIG1 0.2100 35 H -1.6806 1.0689 -0.9518 H 1 LIG1 0.0626 36 H 4.6277 1.4565 0.8129 H 1 LIG1 0.0450 37 H 4.8007 2.2639 -0.7251 H 1 LIG1 0.0450 38 H 1.1000 5.1607 -0.5759 H 1 LIG1 0.0654 39 H 6.6937 0.1475 0.3193 H 1 LIG1 0.0424 40 H 6.8012 0.9546 -1.2304 H 1 LIG1 0.0424 41 H -3.2245 -1.4605 -0.8661 H 1 LIG1 0.0620 42 H -0.0573 -4.0244 0.5609 H 1 LIG1 0.0620 43 H 9.0382 1.8923 -0.5924 H 1 LIG1 0.0275 44 H 8.9341 1.0887 0.9564 H 1 LIG1 0.0275 45 H -2.5591 3.2374 -1.6760 H 1 LIG1 0.0618 46 H 10.3316 -0.2308 -0.6212 H 1 LIG1 0.0230 47 H 8.8871 -1.1453 -0.1970 H 1 LIG1 0.0230 48 H 8.9916 -0.3348 -1.7599 H 1 LIG1 0.0230 49 H -1.1620 5.2838 -1.4903 H 1 LIG1 0.0619 50 H -1.7397 -5.7232 1.2310 H 1 LIG1 0.0618 51 H -4.9014 -3.1639 -0.1933 H 1 LIG1 0.0618 52 H -4.1623 -5.2963 0.8551 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 14 ar 4 2 5 2 5 2 6 1 6 3 4 1 7 3 16 ar 8 4 7 1 9 6 9 1 10 6 27 1 11 6 28 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 13 1 16 8 15 1 17 8 11 1 18 9 12 1 19 9 31 1 20 9 32 1 21 10 15 1 22 10 17 1 23 10 33 1 24 12 18 ar 25 12 19 ar 26 13 34 1 27 14 21 ar 28 14 35 1 29 15 36 1 30 15 37 1 31 16 23 ar 32 16 38 1 33 17 20 1 34 17 39 1 35 17 40 1 36 18 25 ar 37 18 41 1 38 19 24 ar 39 19 42 1 40 20 22 1 41 20 43 1 42 20 44 1 43 21 23 ar 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 24 26 ar 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 52 1 @MOLECULE PROPAFENONE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1829 1.8175 -0.1218 C.ar 1 LIG1 0.0590 2 C 0.7711 0.4640 0.1386 C.2 1 LIG1 0.1670 3 C 0.9569 3.0014 0.0431 C.ar 1 LIG1 0.1311 4 O 2.2531 2.8844 0.5057 O.3 1 LIG1 -0.4887 5 O 1.9764 0.2166 0.1029 O.2 1 LIG1 -0.2919 6 C -0.1872 -0.6802 0.4837 C.3 1 LIG1 0.0146 7 C 3.0762 4.0414 0.5675 C.3 1 LIG1 0.1166 8 C 4.4825 3.6206 1.0209 C.3 1 LIG1 0.1015 9 C -0.4781 -1.5754 -0.7313 C.3 1 LIG1 -0.0207 10 N 6.3169 2.0192 0.5506 N.3 1 LIG1 -0.3134 11 H 4.4010 3.0823 1.9665 H 1 LIG1 0.0640 12 C -1.4495 -2.6880 -0.3903 C.ar 1 LIG1 -0.0469 13 O 5.2337 4.7996 1.2298 O.3 1 LIG1 -0.3872 14 C -1.1511 1.9231 -0.5872 C.ar 1 LIG1 -0.0477 15 C 5.1988 2.7565 -0.0327 C.3 1 LIG1 0.0252 16 C 0.3659 4.2580 -0.2508 C.ar 1 LIG1 -0.0192 17 C 7.0039 1.1614 -0.4086 C.3 1 LIG1 -0.0043 18 C -2.8388 -2.4775 -0.5165 C.ar 1 LIG1 -0.0586 19 C -0.9697 -3.9356 0.0610 C.ar 1 LIG1 -0.0586 20 C 8.1854 0.4376 0.2495 C.3 1 LIG1 -0.0433 21 C -1.7210 3.1757 -0.8731 C.ar 1 LIG1 -0.0609 22 C 8.9303 -0.4746 -0.7308 C.3 1 LIG1 -0.0641 23 C -0.9620 4.3439 -0.7040 C.ar 1 LIG1 -0.0583 24 C -1.8740 -4.9670 0.3815 C.ar 1 LIG1 -0.0615 25 C -3.7424 -3.5093 -0.1958 C.ar 1 LIG1 -0.0615 26 C -3.2603 -4.7543 0.2529 C.ar 1 LIG1 -0.0617 27 H 0.2653 -1.2773 1.2759 H 1 LIG1 0.0348 28 H -1.1123 -0.2803 0.8986 H 1 LIG1 0.0348 29 H 3.1275 4.5334 -0.4055 H 1 LIG1 0.0723 30 H 2.6557 4.7473 1.2859 H 1 LIG1 0.0723 31 H -0.8878 -0.9888 -1.5545 H 1 LIG1 0.0317 32 H 0.4485 -2.0149 -1.1041 H 1 LIG1 0.0317 33 H 6.9813 2.6682 0.9590 H 1 LIG1 0.1220 34 H 6.0731 4.5604 1.5907 H 1 LIG1 0.2100 35 H -1.7617 1.0469 -0.7442 H 1 LIG1 0.0626 36 H 4.4890 2.0405 -0.4492 H 1 LIG1 0.0450 37 H 5.5333 3.3752 -0.8667 H 1 LIG1 0.0450 38 H 0.9108 5.1817 -0.1323 H 1 LIG1 0.0654 39 H 6.3072 0.4294 -0.8193 H 1 LIG1 0.0424 40 H 7.3654 1.7567 -1.2481 H 1 LIG1 0.0424 41 H -3.2150 -1.5241 -0.8581 H 1 LIG1 0.0620 42 H 0.0924 -4.1045 0.1639 H 1 LIG1 0.0620 43 H 8.8835 1.1684 0.6598 H 1 LIG1 0.0275 44 H 7.8285 -0.1568 1.0916 H 1 LIG1 0.0275 45 H -2.7398 3.2390 -1.2265 H 1 LIG1 0.0618 46 H 9.7631 -0.9766 -0.2380 H 1 LIG1 0.0230 47 H 8.2695 -1.2431 -1.1329 H 1 LIG1 0.0230 48 H 9.3336 0.0941 -1.5692 H 1 LIG1 0.0230 49 H -1.3973 5.3078 -0.9230 H 1 LIG1 0.0619 50 H -1.5040 -5.9213 0.7266 H 1 LIG1 0.0618 51 H -4.8055 -3.3455 -0.2934 H 1 LIG1 0.0618 52 H -3.9533 -5.5452 0.4989 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 14 ar 4 2 5 2 5 2 6 1 6 3 4 1 7 3 16 ar 8 4 7 1 9 6 9 1 10 6 27 1 11 6 28 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 13 1 16 8 15 1 17 8 11 1 18 9 12 1 19 9 31 1 20 9 32 1 21 10 15 1 22 10 17 1 23 10 33 1 24 12 18 ar 25 12 19 ar 26 13 34 1 27 14 21 ar 28 14 35 1 29 15 36 1 30 15 37 1 31 16 23 ar 32 16 38 1 33 17 20 1 34 17 39 1 35 17 40 1 36 18 25 ar 37 18 41 1 38 19 24 ar 39 19 42 1 40 20 22 1 41 20 43 1 42 20 44 1 43 21 23 ar 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 24 26 ar 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 52 1 @MOLECULE METHACHOLINE 29 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1471 1.4815 -0.2790 N.4 1 LIG1 0.2395 2 C -0.0038 0.0225 4.0411 C.2 1 LIG1 0.3044 3 O 1.0212 0.5271 3.3145 O.3 1 LIG1 -0.4564 4 H 2.0726 0.8723 1.6728 H 1 LIG1 0.0785 5 O -0.9643 -0.6139 3.6089 O.2 1 LIG1 -0.2512 6 C -0.0185 1.1611 1.1790 C.3 1 LIG1 0.0069 7 C 1.1268 0.3800 1.8943 C.3 1 LIG1 0.1396 8 C -0.7556 2.6179 -0.6078 C.3 1 LIG1 -0.0417 9 C 1.5390 1.8840 -0.6125 C.3 1 LIG1 -0.0417 10 C -0.2564 0.3289 -1.1283 C.3 1 LIG1 -0.0417 11 C 0.1391 0.3269 5.5261 C.3 1 LIG1 0.0332 12 C 1.2917 -1.1052 1.5130 C.3 1 LIG1 -0.0226 13 H -0.1027 2.1102 1.7118 H 1 LIG1 0.0851 14 H -0.9776 0.6645 1.3319 H 1 LIG1 0.0851 15 H -0.7148 2.8681 -1.6692 H 1 LIG1 0.0778 16 H -1.7928 2.3797 -0.3660 H 1 LIG1 0.0778 17 H -0.4846 3.5179 -0.0533 H 1 LIG1 0.0778 18 H 1.6084 2.2364 -1.6429 H 1 LIG1 0.0778 19 H 1.8811 2.6924 0.0356 H 1 LIG1 0.0778 20 H 2.2379 1.0523 -0.5184 H 1 LIG1 0.0778 21 H -0.2334 0.5973 -2.1857 H 1 LIG1 0.0778 22 H 0.4006 -0.5288 -1.0128 H 1 LIG1 0.0778 23 H -1.2716 0.0021 -0.8982 H 1 LIG1 0.0778 24 H 1.0621 -0.1043 5.9138 H 1 LIG1 0.0342 25 H 0.1623 1.4040 5.6914 H 1 LIG1 0.0342 26 H -0.6987 -0.0906 6.0849 H 1 LIG1 0.0342 27 H 1.9622 -1.6098 2.2093 H 1 LIG1 0.0267 28 H 0.3411 -1.6387 1.5205 H 1 LIG1 0.0267 29 H 1.7373 -1.2188 0.5268 H 1 LIG1 0.0267 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 2 7 2 11 1 8 3 7 1 9 4 7 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 12 1 14 8 15 1 15 8 16 1 16 8 17 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-1.1846 H 1 LIG1 0.0778 19 H -0.8396 0.5738 -1.6410 H 1 LIG1 0.0778 20 H -1.8158 0.5118 -0.1744 H 1 LIG1 0.0778 21 H -1.1964 3.3463 0.8278 H 1 LIG1 0.0778 22 H -1.2269 1.8694 1.7658 H 1 LIG1 0.0778 23 H 0.2214 2.8794 1.7634 H 1 LIG1 0.0778 24 H 0.8966 0.0995 5.3423 H 1 LIG1 0.0342 25 H -0.1241 1.4787 4.9057 H 1 LIG1 0.0342 26 H -0.8305 0.0791 5.7259 H 1 LIG1 0.0342 27 H 0.8992 -2.4187 1.9800 H 1 LIG1 0.0267 28 H 1.2160 -2.0952 0.2827 H 1 LIG1 0.0267 29 H 2.3020 -1.4586 1.5164 H 1 LIG1 0.0267 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 2 7 2 11 1 8 3 7 1 9 4 7 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 12 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 @MOLECULE CARTEOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0070 0.5828 0.9382 O.3 1 LIG1 -0.4890 2 O 0.3979 -2.8966 1.7324 O.3 1 LIG1 -0.3872 3 O 0.7656 6.7289 -0.5547 O.2 1 LIG1 -0.2755 4 N -2.1446 -2.0816 0.3035 N.3 1 LIG1 -0.3088 5 N 2.2943 5.1490 -0.0637 N.am 1 LIG1 -0.2851 6 C -3.0494 -2.2391 -0.8471 C.3 1 LIG1 0.0108 7 C -0.7634 -1.6717 0.0316 C.3 1 LIG1 0.0256 8 C 0.0461 -1.5856 1.3365 C.3 1 LIG1 0.1015 9 C -4.4258 -2.6576 -0.3016 C.3 1 LIG1 -0.0473 10 C -3.1969 -0.9101 -1.6155 C.3 1 LIG1 -0.0473 11 C -2.5385 -3.3398 -1.7990 C.3 1 LIG1 -0.0473 12 C 1.6626 2.8257 0.4321 C.ar 1 LIG1 0.0159 13 C 1.3428 -0.7797 1.1633 C.3 1 LIG1 0.1166 14 C 0.2048 3.2638 0.4058 C.3 1 LIG1 -0.0142 15 C 2.0241 1.4865 0.7108 C.ar 1 LIG1 0.1256 16 C 2.6578 3.8054 0.2047 C.ar 1 LIG1 0.0401 17 C -0.0226 4.4610 -0.5366 C.3 1 LIG1 0.0284 18 C 1.0491 5.5471 -0.3735 C.2 1 LIG1 0.2175 19 C 3.4010 1.1476 0.7513 C.ar 1 LIG1 -0.0195 20 C 4.0200 3.4569 0.2600 C.ar 1 LIG1 -0.0400 21 C 4.3886 2.1267 0.5290 C.ar 1 LIG1 -0.0565 22 H -0.7630 -0.6927 -0.4469 H 1 LIG1 0.0451 23 H -0.2707 -2.3568 -0.6580 H 1 LIG1 0.0451 24 H -2.1299 -2.9410 0.8444 H 1 LIG1 0.1225 25 H -0.5519 -1.1289 2.1268 H 1 LIG1 0.0640 26 H -5.1499 -2.7904 -1.1063 H 1 LIG1 0.0247 27 H -4.3690 -3.5997 0.2452 H 1 LIG1 0.0247 28 H -4.8284 -1.9064 0.3792 H 1 LIG1 0.0247 29 H -3.9524 -0.9914 -2.3977 H 1 LIG1 0.0247 30 H -3.4997 -0.0991 -0.9521 H 1 LIG1 0.0247 31 H -2.2688 -0.6118 -2.1034 H 1 LIG1 0.0247 32 H -3.2625 -3.5406 -2.5895 H 1 LIG1 0.0247 33 H -1.6067 -3.0597 -2.2903 H 1 LIG1 0.0247 34 H -2.3663 -4.2773 -1.2690 H 1 LIG1 0.0247 35 H 1.9237 -1.1788 0.3298 H 1 LIG1 0.0723 36 H 1.9479 -0.8574 2.0683 H 1 LIG1 0.0723 37 H -0.4335 2.4374 0.0920 H 1 LIG1 0.0319 38 H -0.0940 3.5241 1.4218 H 1 LIG1 0.0319 39 H 0.0184 4.1207 -1.5718 H 1 LIG1 0.0362 40 H -1.0164 4.8832 -0.3836 H 1 LIG1 0.0362 41 H 3.0235 5.8462 -0.0302 H 1 LIG1 0.1548 42 H 3.7292 0.1409 0.9598 H 1 LIG1 0.0654 43 H 4.7835 4.2026 0.0926 H 1 LIG1 0.0636 44 H 5.4333 1.8555 0.5679 H 1 LIG1 0.0619 45 H 0.8529 -2.8494 2.5594 H 1 LIG1 0.2100 @BOND 1 1 13 1 2 1 15 1 3 2 45 1 4 2 8 1 5 3 18 2 6 4 6 1 7 4 7 1 8 4 24 1 9 5 16 1 10 5 18 am 11 5 41 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 22 1 17 7 23 1 18 8 13 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 14 1 30 12 15 ar 31 12 16 ar 32 13 35 1 33 13 36 1 34 14 17 1 35 14 37 1 36 14 38 1 37 15 19 ar 38 16 20 ar 39 17 18 1 40 17 39 1 41 17 40 1 42 19 21 ar 43 19 42 1 44 20 21 ar 45 20 43 1 46 21 44 1 @MOLECULE CARTEOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3339 0.3503 0.1380 O.3 1 LIG1 -0.4890 2 O 0.8767 -3.2076 0.6245 O.3 1 LIG1 -0.3872 3 O 1.4130 6.3766 -1.7979 O.2 1 LIG1 -0.2755 4 N -1.7614 -2.3751 -0.5786 N.3 1 LIG1 -0.3088 5 N 2.2967 5.0929 -0.1714 N.am 1 LIG1 -0.2851 6 C -3.2182 -2.1930 -0.4652 C.3 1 LIG1 0.0108 7 C -0.9094 -1.6428 0.3652 C.3 1 LIG1 0.0256 8 C 0.5767 -1.9323 0.0971 C.3 1 LIG1 0.1015 9 C -3.8800 -3.0558 -1.5536 C.3 1 LIG1 -0.0473 10 C -3.7226 -2.6552 0.9168 C.3 1 LIG1 -0.0473 11 C -3.6066 -0.7185 -0.6973 C.3 1 LIG1 -0.0473 12 C 1.8327 2.6845 -0.0071 C.ar 1 LIG1 0.0159 13 C 1.5036 -0.9104 0.7724 C.3 1 LIG1 0.1166 14 C 0.8147 2.8500 -1.1269 C.3 1 LIG1 -0.0142 15 C 2.0543 1.4292 0.6070 C.ar 1 LIG1 0.1256 16 C 2.5293 3.8335 0.4362 C.ar 1 LIG1 0.0401 17 C 1.1844 4.0031 -2.0792 C.3 1 LIG1 0.0284 18 C 1.6338 5.2631 -1.3275 C.2 1 LIG1 0.2175 19 C 2.9925 1.3470 1.6679 C.ar 1 LIG1 -0.0195 20 C 3.4476 3.7389 1.4981 C.ar 1 LIG1 -0.0400 21 C 3.6807 2.4938 2.1089 C.ar 1 LIG1 -0.0565 22 H -1.1542 -1.8865 1.3990 H 1 LIG1 0.0451 23 H -1.0770 -0.5724 0.2495 H 1 LIG1 0.0451 24 H -1.4690 -2.1669 -1.5282 H 1 LIG1 0.1225 25 H 0.7784 -1.9398 -0.9751 H 1 LIG1 0.0640 26 H -4.9668 -2.9697 -1.5244 H 1 LIG1 0.0247 27 H -3.5559 -2.7580 -2.5517 H 1 LIG1 0.0247 28 H -3.6330 -4.1110 -1.4291 H 1 LIG1 0.0247 29 H -4.8118 -2.6315 0.9643 H 1 LIG1 0.0247 30 H -3.4088 -3.6771 1.1331 H 1 LIG1 0.0247 31 H -3.3584 -2.0178 1.7226 H 1 LIG1 0.0247 32 H -4.6902 -0.5996 -0.7286 H 1 LIG1 0.0247 33 H -3.2421 -0.0668 0.0968 H 1 LIG1 0.0247 34 H -3.2105 -0.3452 -1.6425 H 1 LIG1 0.0247 35 H 2.5414 -1.2320 0.6677 H 1 LIG1 0.0723 36 H 1.2740 -0.8423 1.8373 H 1 LIG1 0.0723 37 H 0.7297 1.9272 -1.7011 H 1 LIG1 0.0319 38 H -0.1624 3.0325 -0.6784 H 1 LIG1 0.0319 39 H 2.0140 3.6954 -2.7167 H 1 LIG1 0.0362 40 H 0.3487 4.2343 -2.7406 H 1 LIG1 0.0362 41 H 2.6646 5.9107 0.2923 H 1 LIG1 0.1548 42 H 3.2006 0.4130 2.1670 H 1 LIG1 0.0654 43 H 3.9778 4.6145 1.8436 H 1 LIG1 0.0636 44 H 4.3888 2.4172 2.9209 H 1 LIG1 0.0619 45 H 0.2601 -3.8252 0.2602 H 1 LIG1 0.2100 @BOND 1 1 13 1 2 1 15 1 3 2 45 1 4 2 8 1 5 3 18 2 6 4 6 1 7 4 7 1 8 4 24 1 9 5 16 1 10 5 18 am 11 5 41 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 22 1 17 7 23 1 18 8 13 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 14 1 30 12 15 ar 31 12 16 ar 32 13 35 1 33 13 36 1 34 14 17 1 35 14 37 1 36 14 38 1 37 15 19 ar 38 16 20 ar 39 17 18 1 40 17 39 1 41 17 40 1 42 19 21 ar 43 19 42 1 44 20 21 ar 45 20 43 1 46 21 44 1 @MOLECULE LEVOBUNOLOL 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.5726 0.9863 0.3684 C.2 1 LIG1 0.1635 2 C 2.7790 -1.7421 0.4408 C.3 1 LIG1 -0.0232 3 C 3.3906 -0.5693 1.2159 C.3 1 LIG1 -0.0419 4 C 3.0764 0.7765 0.5547 C.3 1 LIG1 0.0108 5 C 1.3071 -1.5292 0.0995 C.ar 1 LIG1 0.0047 6 C 0.7493 -0.2220 0.0741 C.ar 1 LIG1 0.0240 7 C -0.6199 -0.0576 -0.2285 C.ar 1 LIG1 -0.0508 8 C -1.4236 -1.1730 -0.5174 C.ar 1 LIG1 -0.0576 9 C -0.8677 -2.4636 -0.5104 C.ar 1 LIG1 -0.0196 10 C 0.5029 -2.6552 -0.2062 C.ar 1 LIG1 0.1244 11 O 1.1100 -3.8943 -0.1923 O.3 1 LIG1 -0.4891 12 C 0.3497 -5.0349 -0.5682 C.3 1 LIG1 0.1166 13 C 1.2724 -6.2630 -0.5531 C.3 1 LIG1 0.1015 14 C 2.3165 -6.2146 -1.6877 C.3 1 LIG1 0.0256 15 N 3.4956 -7.0421 -1.3999 N.3 1 LIG1 -0.3088 16 C 4.6976 -6.3979 -0.8364 C.3 1 LIG1 0.0108 17 C 5.7273 -7.5060 -0.5548 C.3 1 LIG1 -0.0473 18 O 1.1160 2.1268 0.4412 O.2 1 LIG1 -0.2920 19 O 0.4708 -7.4129 -0.7326 O.3 1 LIG1 -0.3872 20 C 5.3033 -5.4042 -1.8493 C.3 1 LIG1 -0.0473 21 C 4.3880 -5.6654 0.4840 C.3 1 LIG1 -0.0473 22 H 3.3234 -1.8957 -0.4917 H 1 LIG1 0.0315 23 H 2.8999 -2.6514 1.0299 H 1 LIG1 0.0315 24 H 2.9970 -0.5650 2.2336 H 1 LIG1 0.0273 25 H 4.4688 -0.7037 1.3060 H 1 LIG1 0.0273 26 H 3.5554 0.8333 -0.4229 H 1 LIG1 0.0345 27 H 3.4808 1.5916 1.1554 H 1 LIG1 0.0345 28 H -1.0668 0.9262 -0.2460 H 1 LIG1 0.0625 29 H -2.4697 -1.0377 -0.7495 H 1 LIG1 0.0619 30 H -1.5185 -3.2927 -0.7419 H 1 LIG1 0.0654 31 H -0.4654 -5.1747 0.1441 H 1 LIG1 0.0723 32 H -0.0836 -4.9054 -1.5617 H 1 LIG1 0.0723 33 H 1.7452 -6.3322 0.4257 H 1 LIG1 0.0640 34 H 1.8508 -6.5514 -2.6146 H 1 LIG1 0.0451 35 H 2.6113 -5.1839 -1.8767 H 1 LIG1 0.0451 36 H 3.2198 -7.8319 -0.8245 H 1 LIG1 0.1225 37 H 6.6502 -7.0971 -0.1419 H 1 LIG1 0.0247 38 H 5.3442 -8.2343 0.1611 H 1 LIG1 0.0247 39 H 5.9886 -8.0468 -1.4654 H 1 LIG1 0.0247 40 H -0.1505 -7.4616 -0.0222 H 1 LIG1 0.2100 41 H 6.2609 -5.0204 -1.4957 H 1 LIG1 0.0247 42 H 5.4807 -5.8805 -2.8143 H 1 LIG1 0.0247 43 H 4.6636 -4.5389 -2.0199 H 1 LIG1 0.0247 44 H 5.2936 -5.2384 0.9162 H 1 LIG1 0.0247 45 H 3.6890 -4.8425 0.3384 H 1 LIG1 0.0247 46 H 3.9638 -6.3410 1.2274 H 1 LIG1 0.0247 @BOND 1 1 6 1 2 1 4 1 3 1 18 2 4 2 5 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 26 1 12 4 27 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 7 8 ar 17 7 28 1 18 8 9 ar 19 8 29 1 20 9 10 ar 21 9 30 1 22 10 11 1 23 11 12 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 19 1 29 13 33 1 30 14 15 1 31 14 34 1 32 14 35 1 33 15 16 1 34 15 36 1 35 16 17 1 36 16 20 1 37 16 21 1 38 17 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE LEVOBUNOLOL 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2063 1.3749 0.5142 C.2 1 LIG1 0.1635 2 C 2.7361 -1.0178 -0.3988 C.3 1 LIG1 -0.0232 3 C 3.3887 0.0767 0.4534 C.3 1 LIG1 -0.0419 4 C 2.7117 1.4358 0.2479 C.3 1 LIG1 0.0108 5 C 1.2164 -1.0468 -0.2650 C.ar 1 LIG1 0.0047 6 C 0.5052 0.1031 0.1736 C.ar 1 LIG1 0.0240 7 C -0.8997 0.0431 0.3010 C.ar 1 LIG1 -0.0508 8 C -1.5930 -1.1371 -0.0149 C.ar 1 LIG1 -0.0576 9 C -0.8910 -2.2692 -0.4625 C.ar 1 LIG1 -0.0196 10 C 0.5195 -2.2361 -0.5937 C.ar 1 LIG1 0.1244 11 O 1.2651 -3.3101 -1.0352 O.3 1 LIG1 -0.4891 12 C 0.6032 -4.5373 -1.3109 C.3 1 LIG1 0.1166 13 C 1.6519 -5.5798 -1.7284 C.3 1 LIG1 0.1015 14 C 2.5769 -5.9722 -0.5640 C.3 1 LIG1 0.0256 15 N 3.7855 -6.6362 -1.0620 N.3 1 LIG1 -0.3088 16 C 4.7677 -7.1012 -0.0688 C.3 1 LIG1 0.0108 17 C 5.9356 -7.7443 -0.8366 C.3 1 LIG1 -0.0473 18 O 0.6409 2.3695 0.9676 O.2 1 LIG1 -0.2920 19 O 0.9661 -6.7367 -2.1651 O.3 1 LIG1 -0.3872 20 C 5.3051 -5.9211 0.7661 C.3 1 LIG1 -0.0473 21 C 4.1448 -8.1605 0.8631 C.3 1 LIG1 -0.0473 22 H 2.9784 -0.8617 -1.4506 H 1 LIG1 0.0315 23 H 3.1598 -1.9829 -0.1185 H 1 LIG1 0.0315 24 H 3.3229 -0.1983 1.5072 H 1 LIG1 0.0273 25 H 4.4517 0.1458 0.2213 H 1 LIG1 0.0273 26 H 2.8659 1.7786 -0.7754 H 1 LIG1 0.0345 27 H 3.1623 2.1806 0.9044 H 1 LIG1 0.0345 28 H -1.4602 0.9031 0.6388 H 1 LIG1 0.0625 29 H -2.6681 -1.1729 0.0826 H 1 LIG1 0.0619 30 H -1.4623 -3.1530 -0.7013 H 1 LIG1 0.0654 31 H 0.0549 -4.8877 -0.4345 H 1 LIG1 0.0723 32 H -0.1108 -4.3882 -2.1228 H 1 LIG1 0.0723 33 H 2.2346 -5.1820 -2.5609 H 1 LIG1 0.0640 34 H 2.8564 -5.0711 -0.0189 H 1 LIG1 0.0451 35 H 2.0321 -6.6049 0.1365 H 1 LIG1 0.0451 36 H 3.5106 -7.4118 -1.6571 H 1 LIG1 0.1225 37 H 6.7058 -8.1109 -0.1570 H 1 LIG1 0.0247 38 H 5.6006 -8.5908 -1.4375 H 1 LIG1 0.0247 39 H 6.4090 -7.0296 -1.5112 H 1 LIG1 0.0247 40 H 0.4334 -6.5071 -2.9112 H 1 LIG1 0.2100 41 H 6.1144 -6.2420 1.4228 H 1 LIG1 0.0247 42 H 5.6974 -5.1287 0.1275 H 1 LIG1 0.0247 43 H 4.5362 -5.4843 1.4036 H 1 LIG1 0.0247 44 H 4.8977 -8.5917 1.5238 H 1 LIG1 0.0247 45 H 3.3686 -7.7409 1.5031 H 1 LIG1 0.0247 46 H 3.7014 -8.9797 0.2958 H 1 LIG1 0.0247 @BOND 1 1 6 1 2 1 4 1 3 1 18 2 4 2 5 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 1 9 3 24 1 10 3 25 1 11 4 26 1 12 4 27 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 7 8 ar 17 7 28 1 18 8 9 ar 19 8 29 1 20 9 10 ar 21 9 30 1 22 10 11 1 23 11 12 1 24 12 13 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 19 1 29 13 33 1 30 14 15 1 31 14 34 1 32 14 35 1 33 15 16 1 34 15 36 1 35 16 17 1 36 16 20 1 37 16 21 1 38 17 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE LEVOBETAXOLOL 51 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1444 1.4661 0.1363 O.3 1 LIG1 -0.3792 2 O 6.5421 4.9083 3.0809 O.3 1 LIG1 -0.4894 3 O 9.9507 4.3375 4.1531 O.3 1 LIG1 -0.3872 4 N 10.0644 7.0554 2.6854 N.3 1 LIG1 -0.3112 5 C -1.4438 0.5263 -1.3782 C.3 1 LIG1 -0.0175 6 C -1.7820 -0.2720 -2.6171 C.3 1 LIG1 -0.0478 7 C -1.6083 -0.9745 -1.2947 C.3 1 LIG1 -0.0478 8 C -0.0794 1.1651 -1.2304 C.3 1 LIG1 0.0505 9 C 1.4053 2.0731 0.3623 C.3 1 LIG1 0.0516 10 C 1.5559 2.3596 1.8607 C.3 1 LIG1 -0.0041 11 C 2.8852 3.0121 2.1898 C.ar 1 LIG1 -0.0450 12 C 8.8747 5.1045 3.6508 C.3 1 LIG1 0.1015 13 C 9.3384 5.8235 2.3707 C.3 1 LIG1 0.0254 14 C 10.4319 7.8818 1.5328 C.3 1 LIG1 0.0021 15 C 7.7026 4.1462 3.3872 C.3 1 LIG1 0.1166 16 C 3.0079 4.4157 2.1824 C.ar 1 LIG1 -0.0550 17 C 4.0078 2.2188 2.5003 C.ar 1 LIG1 -0.0550 18 C 5.3733 4.2347 2.7977 C.ar 1 LIG1 0.1206 19 C 11.0244 9.2093 2.0236 C.3 1 LIG1 -0.0499 20 C 11.4108 7.1585 0.5912 C.3 1 LIG1 -0.0499 21 C 4.2438 5.0185 2.4849 C.ar 1 LIG1 -0.0197 22 C 5.2438 2.8229 2.8028 C.ar 1 LIG1 -0.0197 23 H -2.2553 1.1240 -0.9673 H 1 LIG1 0.0323 24 H -2.7926 -0.1840 -3.0108 H 1 LIG1 0.0269 25 H -1.0014 -0.4079 -3.3631 H 1 LIG1 0.0269 26 H -0.7119 -1.5766 -1.1593 H 1 LIG1 0.0269 27 H -2.5026 -1.3540 -0.8046 H 1 LIG1 0.0269 28 H 0.6896 0.4884 -1.6071 H 1 LIG1 0.0562 29 H -0.0488 2.0762 -1.8295 H 1 LIG1 0.0562 30 H 2.2044 1.4111 0.0245 H 1 LIG1 0.0563 31 H 1.4808 3.0010 -0.2070 H 1 LIG1 0.0563 32 H 0.7456 3.0074 2.1977 H 1 LIG1 0.0335 33 H 1.4621 1.4321 2.4269 H 1 LIG1 0.0335 34 H 8.5754 5.8272 4.4115 H 1 LIG1 0.0640 35 H 9.9399 5.1491 1.7610 H 1 LIG1 0.0450 36 H 8.4628 6.0798 1.7732 H 1 LIG1 0.0450 37 H 9.5302 8.1183 0.9663 H 1 LIG1 0.0455 38 H 9.5262 7.6090 3.3442 H 1 LIG1 0.1223 39 H 7.5119 3.5456 4.2785 H 1 LIG1 0.0723 40 H 7.9494 3.4685 2.5678 H 1 LIG1 0.0723 41 H 2.1553 5.0347 1.9435 H 1 LIG1 0.0621 42 H 3.9250 1.1417 2.5064 H 1 LIG1 0.0621 43 H 11.2699 9.8628 1.1860 H 1 LIG1 0.0245 44 H 10.3193 9.7452 2.6599 H 1 LIG1 0.0245 45 H 11.9374 9.0488 2.5983 H 1 LIG1 0.0245 46 H 11.7299 7.8168 -0.2172 H 1 LIG1 0.0245 47 H 12.3050 6.8320 1.1233 H 1 LIG1 0.0245 48 H 10.9580 6.2836 0.1254 H 1 LIG1 0.0245 49 H 4.3267 6.0954 2.4763 H 1 LIG1 0.0654 50 H 6.0781 2.1791 3.0356 H 1 LIG1 0.0654 51 H 9.6868 3.9473 4.9722 H 1 LIG1 0.2100 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 51 1 6 3 12 1 7 4 13 1 8 4 14 1 9 4 38 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 16 ar 28 11 17 ar 29 12 13 1 30 12 15 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 19 1 35 14 20 1 36 14 37 1 37 15 39 1 38 15 40 1 39 16 21 ar 40 16 41 1 41 17 22 ar 42 17 42 1 43 18 21 ar 44 18 22 ar 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 @MOLECULE LEVOBETAXOLOL 51 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0091 1.5680 -0.0418 O.3 1 LIG1 -0.3792 2 O 7.0584 4.6260 1.5090 O.3 1 LIG1 -0.4894 3 O 10.2839 3.8461 2.9609 O.3 1 LIG1 -0.3872 4 N 10.5109 6.8151 2.4631 N.3 1 LIG1 -0.3112 5 C -1.7582 0.3061 -1.0337 C.3 1 LIG1 -0.0175 6 C -2.2827 -0.9525 -1.6874 C.3 1 LIG1 -0.0478 7 C -2.3034 -0.8211 -0.1859 C.3 1 LIG1 -0.0478 8 C -0.2764 0.6150 -1.0512 C.3 1 LIG1 0.0505 9 C 1.3822 1.9166 0.0072 C.3 1 LIG1 0.0516 10 C 1.5925 2.9462 1.1234 C.3 1 LIG1 -0.0041 11 C 3.0428 3.3744 1.2437 C.ar 1 LIG1 -0.0450 12 C 9.3468 4.6431 2.2636 C.3 1 LIG1 0.1015 13 C 9.3414 6.0476 2.8905 C.3 1 LIG1 0.0254 14 C 10.6705 8.1244 3.1010 C.3 1 LIG1 0.0021 15 C 7.9761 3.9557 2.3632 C.3 1 LIG1 0.1166 16 C 3.5214 4.4752 0.5058 C.ar 1 LIG1 -0.0550 17 C 3.9228 2.6708 2.0903 C.ar 1 LIG1 -0.0550 18 C 5.7576 4.1725 1.4618 C.ar 1 LIG1 0.1206 19 C 12.0180 8.7325 2.6906 C.3 1 LIG1 -0.0499 20 C 9.5114 9.0784 2.7626 C.3 1 LIG1 -0.0499 21 C 4.8689 4.8682 0.6169 C.ar 1 LIG1 -0.0197 22 C 5.2706 3.0648 2.2006 C.ar 1 LIG1 -0.0197 23 H -2.3914 1.1861 -1.1311 H 1 LIG1 0.0323 24 H -3.2343 -0.8872 -2.2111 H 1 LIG1 0.0269 25 H -1.5586 -1.6401 -2.1204 H 1 LIG1 0.0269 26 H -1.5927 -1.4193 0.3810 H 1 LIG1 0.0269 27 H -3.2682 -0.6664 0.2930 H 1 LIG1 0.0269 28 H 0.2951 -0.3006 -0.8897 H 1 LIG1 0.0562 29 H -0.0092 1.0100 -2.0323 H 1 LIG1 0.0562 30 H 1.9866 1.0281 0.1975 H 1 LIG1 0.0563 31 H 1.6967 2.3323 -0.9514 H 1 LIG1 0.0563 32 H 0.9736 3.8251 0.9386 H 1 LIG1 0.0335 33 H 1.2607 2.5329 2.0766 H 1 LIG1 0.0335 34 H 9.6428 4.6946 1.2145 H 1 LIG1 0.0640 35 H 8.4345 6.5670 2.5817 H 1 LIG1 0.0450 36 H 9.3027 5.9728 3.9782 H 1 LIG1 0.0450 37 H 10.6914 7.9888 4.1832 H 1 LIG1 0.0455 38 H 11.3449 6.2571 2.6196 H 1 LIG1 0.1223 39 H 7.6245 3.9690 3.3965 H 1 LIG1 0.0723 40 H 8.0643 2.9142 2.0484 H 1 LIG1 0.0723 41 H 2.8574 5.0209 -0.1487 H 1 LIG1 0.0621 42 H 3.5667 1.8236 2.6581 H 1 LIG1 0.0621 43 H 12.1827 9.6907 3.1842 H 1 LIG1 0.0245 44 H 12.8462 8.0778 2.9639 H 1 LIG1 0.0245 45 H 12.0669 8.9009 1.6140 H 1 LIG1 0.0245 46 H 9.6870 10.0678 3.1855 H 1 LIG1 0.0245 47 H 9.3959 9.1961 1.6845 H 1 LIG1 0.0245 48 H 8.5623 8.7266 3.1666 H 1 LIG1 0.0245 49 H 5.2252 5.7136 0.0468 H 1 LIG1 0.0654 50 H 5.9111 2.4987 2.8594 H 1 LIG1 0.0654 51 H 10.3235 2.9971 2.5475 H 1 LIG1 0.2100 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 51 1 6 3 12 1 7 4 13 1 8 4 14 1 9 4 38 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 16 ar 28 11 17 ar 29 12 13 1 30 12 15 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 19 1 35 14 20 1 36 14 37 1 37 15 39 1 38 15 40 1 39 16 21 ar 40 16 41 1 41 17 22 ar 42 17 42 1 43 18 21 ar 44 18 22 ar 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 @MOLECULE SELEGILINE 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.8525 0.5481 -0.5169 N.3 1 LIG1 -0.2916 2 C 0.1188 1.1156 0.6366 C.3 1 LIG1 0.0121 3 C -1.2482 0.4055 0.8389 C.3 1 LIG1 -0.0122 4 C 0.9706 1.0374 1.9273 C.3 1 LIG1 -0.0492 5 C -2.0394 0.9076 2.0359 C.ar 1 LIG1 -0.0459 6 C 2.1976 1.1003 -0.7483 C.3 1 LIG1 0.0606 7 C 0.0909 0.5825 -1.7673 C.3 1 LIG1 -0.0116 8 C -2.6080 2.1988 2.0148 C.ar 1 LIG1 -0.0585 9 C -2.2128 0.0876 3.1715 C.ar 1 LIG1 -0.0585 10 C -3.3408 2.6683 3.1223 C.ar 1 LIG1 -0.0615 11 C -2.9455 0.5578 4.2788 C.ar 1 LIG1 -0.0615 12 C -3.5094 1.8481 4.2546 C.ar 1 LIG1 -0.0617 13 C 2.2525 2.5546 -1.0111 C.1 1 LIG1 -0.0900 14 C 2.2931 3.7577 -1.2157 C.1 1 LIG1 -0.1179 15 H -0.0830 2.1679 0.4322 H 1 LIG1 0.0463 16 H -1.8974 0.5505 -0.0238 H 1 LIG1 0.0328 17 H -1.0965 -0.6709 0.9323 H 1 LIG1 0.0328 18 H 1.2697 0.0112 2.1428 H 1 LIG1 0.0245 19 H 1.8708 1.6476 1.8681 H 1 LIG1 0.0245 20 H 0.4280 1.4099 2.7955 H 1 LIG1 0.0245 21 H 2.8526 0.8828 0.0943 H 1 LIG1 0.0563 22 H 2.6533 0.5975 -1.6021 H 1 LIG1 0.0563 23 H -0.7760 -0.0755 -1.7279 H 1 LIG1 0.0391 24 H -0.2510 1.5920 -1.9989 H 1 LIG1 0.0391 25 H 0.6989 0.2314 -2.6019 H 1 LIG1 0.0391 26 H -2.4819 2.8327 1.1492 H 1 LIG1 0.0620 27 H -1.7818 -0.9025 3.1993 H 1 LIG1 0.0620 28 H -3.7734 3.6577 3.1031 H 1 LIG1 0.0618 29 H -3.0747 -0.0715 5.1470 H 1 LIG1 0.0618 30 H -4.0711 2.2083 5.1039 H 1 LIG1 0.0618 31 H 2.3254 4.8093 -1.3929 H 1 LIG1 0.1228 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 2 4 1 6 2 15 1 7 3 5 1 8 3 16 1 9 3 17 1 10 4 18 1 11 4 19 1 12 4 20 1 13 5 8 ar 14 5 9 ar 15 6 13 1 16 6 21 1 17 6 22 1 18 7 23 1 19 7 24 1 20 7 25 1 21 8 10 ar 22 8 26 1 23 9 11 ar 24 9 27 1 25 10 12 ar 26 10 28 1 27 11 12 ar 28 11 29 1 29 12 30 1 30 13 14 3 31 14 31 1 @MOLECULE SELEGILINE 31 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5940 1.2262 -0.7763 N.3 1 LIG1 -0.2916 2 C -0.0156 0.8964 0.5325 C.3 1 LIG1 0.0121 3 C -1.5223 1.2794 0.5718 C.3 1 LIG1 -0.0122 4 C 0.7421 1.5754 1.7008 C.3 1 LIG1 -0.0492 5 C -2.1984 1.0247 1.9096 C.ar 1 LIG1 -0.0459 6 C 2.0115 0.8509 -0.8627 C.3 1 LIG1 0.0606 7 C -0.0993 0.5699 -1.8854 C.3 1 LIG1 -0.0116 8 C -2.5940 2.1057 2.7264 C.ar 1 LIG1 -0.0585 9 C -2.4364 -0.2979 2.3397 C.ar 1 LIG1 -0.0585 10 C -3.2187 1.8647 3.9657 C.ar 1 LIG1 -0.0615 11 C -3.0613 -0.5381 3.5790 C.ar 1 LIG1 -0.0615 12 C -3.4522 0.5430 4.3923 C.ar 1 LIG1 -0.0617 13 C 2.9091 2.0052 -0.6758 C.1 1 LIG1 -0.0900 14 C 3.6483 2.9628 -0.5091 C.1 1 LIG1 -0.1179 15 H 0.0593 -0.1830 0.6737 H 1 LIG1 0.0463 16 H -1.6441 2.3293 0.3011 H 1 LIG1 0.0328 17 H -2.0952 0.7060 -0.1556 H 1 LIG1 0.0328 18 H 0.7495 2.6601 1.5891 H 1 LIG1 0.0245 19 H 0.2907 1.3482 2.6660 H 1 LIG1 0.0245 20 H 1.7744 1.2380 1.7810 H 1 LIG1 0.0245 21 H 2.2665 0.0655 -0.1502 H 1 LIG1 0.0563 22 H 2.2662 0.4577 -1.8479 H 1 LIG1 0.0563 23 H -1.1164 0.9390 -2.0060 H 1 LIG1 0.0391 24 H 0.4006 0.7778 -2.8324 H 1 LIG1 0.0391 25 H -0.1320 -0.5118 -1.7482 H 1 LIG1 0.0391 26 H -2.4166 3.1224 2.4078 H 1 LIG1 0.0620 27 H -2.1386 -1.1314 1.7204 H 1 LIG1 0.0620 28 H -3.5184 2.6941 4.5892 H 1 LIG1 0.0618 29 H -3.2407 -1.5519 3.9055 H 1 LIG1 0.0618 30 H -3.9312 0.3587 5.3427 H 1 LIG1 0.0618 31 H 4.2903 3.8020 -0.3625 H 1 LIG1 0.1228 @BOND 1 1 6 1 2 1 7 1 3 1 2 1 4 2 3 1 5 2 4 1 6 2 15 1 7 3 5 1 8 3 16 1 9 3 17 1 10 4 18 1 11 4 19 1 12 4 20 1 13 5 8 ar 14 5 9 ar 15 6 13 1 16 6 21 1 17 6 22 1 18 7 23 1 19 7 24 1 20 7 25 1 21 8 10 ar 22 8 26 1 23 9 11 ar 24 9 27 1 25 10 12 ar 26 10 28 1 27 11 12 ar 28 11 29 1 29 12 30 1 30 13 14 3 31 14 31 1 @MOLECULE ESMOLOL 46 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6337 0.3977 -0.0538 O.3 1 LIG1 -0.4894 2 O -2.0192 0.5340 -1.3992 O.3 1 LIG1 -0.3872 3 O 7.5558 4.9459 1.8775 O.3 1 LIG1 -0.4679 4 O 8.5067 4.0945 -0.0274 O.2 1 LIG1 -0.2509 5 N -2.8714 -2.0783 0.0537 N.3 1 LIG1 -0.3112 6 C -1.7806 0.1482 -0.0602 C.3 1 LIG1 0.1015 7 C -1.5867 -1.3765 0.0301 C.3 1 LIG1 0.0254 8 C -2.7947 -3.5252 0.2716 C.3 1 LIG1 0.0021 9 C -0.5729 0.9428 0.4669 C.3 1 LIG1 0.1166 10 C -4.2100 -4.0922 0.4441 C.3 1 LIG1 -0.0499 11 C -2.0507 -4.2430 -0.8682 C.3 1 LIG1 -0.0499 12 C 4.3756 2.0265 0.9972 C.ar 1 LIG1 -0.0466 13 C 5.7366 2.5925 1.3525 C.3 1 LIG1 -0.0176 14 C 1.8285 0.9713 0.3243 C.ar 1 LIG1 0.1206 15 C 4.2702 0.9307 0.1179 C.ar 1 LIG1 -0.0551 16 C 3.2064 2.5967 1.5393 C.ar 1 LIG1 -0.0551 17 C 3.0047 0.4097 -0.2131 C.ar 1 LIG1 -0.0197 18 C 1.9409 2.0747 1.2074 C.ar 1 LIG1 -0.0197 19 C 6.1651 3.7026 0.3804 C.3 1 LIG1 0.0489 20 C 7.5429 4.2668 0.7190 C.2 1 LIG1 0.3071 21 C 8.7645 5.5314 2.3291 C.3 1 LIG1 0.0817 22 H -2.6523 0.4452 0.5247 H 1 LIG1 0.0640 23 H -0.9587 -1.7203 -0.7920 H 1 LIG1 0.0450 24 H -1.0464 -1.6058 0.9495 H 1 LIG1 0.0450 25 H -2.2539 -3.7140 1.1999 H 1 LIG1 0.0455 26 H -3.4771 -1.6596 0.7522 H 1 LIG1 0.1223 27 H -0.5538 0.8669 1.5554 H 1 LIG1 0.0723 28 H -0.6712 1.9993 0.2108 H 1 LIG1 0.0723 29 H -4.1814 -5.1627 0.6487 H 1 LIG1 0.0245 30 H -4.7282 -3.6144 1.2761 H 1 LIG1 0.0245 31 H -4.8105 -3.9417 -0.4539 H 1 LIG1 0.0245 32 H -2.0711 -5.3236 -0.7251 H 1 LIG1 0.0245 33 H -2.5064 -4.0295 -1.8357 H 1 LIG1 0.0245 34 H -1.0019 -3.9513 -0.9183 H 1 LIG1 0.0245 35 H 5.7040 2.9718 2.3750 H 1 LIG1 0.0318 36 H 6.4697 1.7843 1.3486 H 1 LIG1 0.0318 37 H -2.1667 1.4668 -1.4234 H 1 LIG1 0.2100 38 H 5.1589 0.4870 -0.3067 H 1 LIG1 0.0621 39 H 3.2762 3.4391 2.2119 H 1 LIG1 0.0621 40 H 6.1851 3.3173 -0.6395 H 1 LIG1 0.0381 41 H 5.4402 4.5167 0.3970 H 1 LIG1 0.0381 42 H 2.9351 -0.4307 -0.8882 H 1 LIG1 0.0654 43 H 1.0710 2.5402 1.6447 H 1 LIG1 0.0654 44 H 8.5979 6.0400 3.2786 H 1 LIG1 0.0661 45 H 9.5322 4.7714 2.4800 H 1 LIG1 0.0661 46 H 9.1342 6.2641 1.6106 H 1 LIG1 0.0661 @BOND 1 1 9 1 2 1 14 1 3 2 37 1 4 2 6 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 29 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 ar 29 12 16 ar 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 ar 34 14 18 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 42 1 40 18 43 1 41 19 20 1 42 19 40 1 43 19 41 1 44 21 44 1 45 21 45 1 46 21 46 1 @MOLECULE ESMOLOL 46 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6214 0.4016 -0.0908 O.3 1 LIG1 -0.4894 2 O -2.9228 0.7274 0.5818 O.3 1 LIG1 -0.3872 3 O 7.6586 4.8083 1.7525 O.3 1 LIG1 -0.4679 4 O 8.4674 4.1502 -0.2898 O.2 1 LIG1 -0.2509 5 N -2.7089 -2.1428 -0.3297 N.3 1 LIG1 -0.3112 6 C -1.7666 0.1112 0.0497 C.3 1 LIG1 0.1015 7 C -1.7647 -1.3671 0.4742 C.3 1 LIG1 0.0254 8 C -2.8785 -3.5406 0.0751 C.3 1 LIG1 0.0021 9 C -0.5407 0.8710 0.5802 C.3 1 LIG1 0.1166 10 C -4.0156 -4.1740 -0.7371 C.3 1 LIG1 -0.0499 11 C -1.5781 -4.3492 -0.0772 C.3 1 LIG1 -0.0499 12 C 4.4275 1.9573 0.8335 C.ar 1 LIG1 -0.0466 13 C 5.8098 2.4994 1.1406 C.3 1 LIG1 -0.0176 14 C 1.8400 0.9472 0.2517 C.ar 1 LIG1 0.1206 15 C 4.2600 0.9479 -0.1351 C.ar 1 LIG1 -0.0551 16 C 3.3001 2.4640 1.5104 C.ar 1 LIG1 -0.0551 17 C 2.9747 0.4492 -0.4207 C.ar 1 LIG1 -0.0197 18 C 2.0147 1.9643 1.2240 C.ar 1 LIG1 -0.0197 19 C 6.1633 3.7005 0.2499 C.3 1 LIG1 0.0489 20 C 7.5613 4.2422 0.5385 C.2 1 LIG1 0.3071 21 C 8.8964 5.3590 2.1677 C.3 1 LIG1 0.0817 22 H -1.7936 0.1960 -1.0378 H 1 LIG1 0.0640 23 H -0.7605 -1.7694 0.3423 H 1 LIG1 0.0450 24 H -1.9977 -1.4528 1.5365 H 1 LIG1 0.0450 25 H -3.1736 -3.5700 1.1249 H 1 LIG1 0.0455 26 H -3.6101 -1.6746 -0.3202 H 1 LIG1 0.1223 27 H -0.4496 0.7288 1.6586 H 1 LIG1 0.0723 28 H -0.6594 1.9389 0.3877 H 1 LIG1 0.0723 29 H -4.1924 -5.2043 -0.4272 H 1 LIG1 0.0245 30 H -4.9495 -3.6275 -0.6015 H 1 LIG1 0.0245 31 H -3.7857 -4.1827 -1.8033 H 1 LIG1 0.0245 32 H -1.7451 -5.4007 0.1581 H 1 LIG1 0.0245 33 H -1.1947 -4.2961 -1.0968 H 1 LIG1 0.0245 34 H -0.7968 -3.9958 0.5954 H 1 LIG1 0.0245 35 H 5.8518 2.7798 2.1942 H 1 LIG1 0.0318 36 H 6.5423 1.7019 1.0061 H 1 LIG1 0.0318 37 H -2.9510 1.6235 0.2827 H 1 LIG1 0.2100 38 H 5.1161 0.5538 -0.6631 H 1 LIG1 0.0621 39 H 3.4174 3.2404 2.2523 H 1 LIG1 0.0621 40 H 6.1085 3.4139 -0.8008 H 1 LIG1 0.0381 41 H 5.4400 4.5029 0.3971 H 1 LIG1 0.0381 42 H 2.8576 -0.3249 -1.1649 H 1 LIG1 0.0654 43 H 1.1781 2.3799 1.7644 H 1 LIG1 0.0654 44 H 8.7996 5.7735 3.1712 H 1 LIG1 0.0661 45 H 9.6746 4.5951 2.1884 H 1 LIG1 0.0661 46 H 9.2103 6.1600 1.4973 H 1 LIG1 0.0661 @BOND 1 1 9 1 2 1 14 1 3 2 37 1 4 2 6 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 29 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 ar 29 12 16 ar 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 ar 34 14 18 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 42 1 40 18 43 1 41 19 20 1 42 19 40 1 43 19 41 1 44 21 44 1 45 21 45 1 46 21 46 1 @MOLECULE SUPROFEN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.7535 0.2741 1.2076 S.2 1 LIG1 -0.0934 2 O -6.8897 2.5227 1.0531 O.3 1 LIG1 -0.4802 3 O -8.2283 0.9003 0.1284 O.2 1 LIG1 -0.2503 4 O -0.9021 -0.8510 2.0203 O.2 1 LIG1 -0.2861 5 C -6.1841 1.5688 -1.0353 C.3 1 LIG1 0.0784 6 C -4.8260 1.1273 -0.4960 C.ar 1 LIG1 -0.0339 7 C -4.6347 -0.1798 0.0046 C.ar 1 LIG1 -0.0571 8 C -3.7416 2.0302 -0.4928 C.ar 1 LIG1 -0.0571 9 C -2.2881 0.3213 0.4897 C.ar 1 LIG1 0.0228 10 C -6.6395 0.7051 -2.2270 C.3 1 LIG1 -0.0482 11 C -3.3772 -0.5773 0.4981 C.ar 1 LIG1 -0.0506 12 C -2.4839 1.6330 0.0004 C.ar 1 LIG1 -0.0506 13 C -7.2224 1.6069 0.0979 C.2 1 LIG1 0.3119 14 C -0.9740 -0.1200 1.0318 C.2 1 LIG1 0.1997 15 C 0.2399 0.3170 0.3335 C.ar 1 LIG1 0.0594 16 C 0.4227 0.7565 -0.9554 C.ar 1 LIG1 -0.0438 17 C 1.7811 1.0785 -1.2471 C.ar 1 LIG1 -0.0540 18 C 2.6179 0.8736 -0.1819 C.ar 1 LIG1 -0.0236 19 H -6.0892 2.5931 -1.3986 H 1 LIG1 0.0459 20 H -5.4543 -0.8833 0.0165 H 1 LIG1 0.0621 21 H -3.8702 3.0364 -0.8641 H 1 LIG1 0.0621 22 H -7.5919 1.0549 -2.6272 H 1 LIG1 0.0241 23 H -5.9110 0.7483 -3.0370 H 1 LIG1 0.0241 24 H -6.7629 -0.3423 -1.9495 H 1 LIG1 0.0241 25 H -3.2544 -1.5811 0.8793 H 1 LIG1 0.0625 26 H -1.6751 2.3493 0.0060 H 1 LIG1 0.0625 27 H -0.3578 0.8557 -1.6955 H 1 LIG1 0.0630 28 H 2.0929 1.4411 -2.2156 H 1 LIG1 0.0623 29 H 3.6849 1.0330 -0.1294 H 1 LIG1 0.0693 30 H -7.5220 2.5520 1.7542 H 1 LIG1 0.2951 @BOND 1 1 15 ar 2 1 18 ar 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 ar 12 6 8 ar 13 7 11 ar 14 7 20 1 15 8 12 ar 16 8 21 1 17 9 11 ar 18 9 12 ar 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 ar 27 16 17 ar 28 16 27 1 29 17 18 ar 30 17 28 1 31 18 29 1 @MOLECULE SUPROFEN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.8261 0.9387 0.7552 S.2 1 LIG1 -0.0934 2 O -7.0285 2.3093 1.4901 O.3 1 LIG1 -0.4802 3 O -7.5130 2.8656 -0.6859 O.2 1 LIG1 -0.2503 4 O -0.5139 0.3047 2.5161 O.2 1 LIG1 -0.2861 5 C -6.4685 0.7065 -0.2089 C.3 1 LIG1 0.0784 6 C -4.9940 0.6486 0.1817 C.ar 1 LIG1 -0.0339 7 C -4.5702 -0.2238 1.2065 C.ar 1 LIG1 -0.0571 8 C -4.0389 1.4603 -0.4698 C.ar 1 LIG1 -0.0571 9 C -2.2540 0.5144 0.9142 C.ar 1 LIG1 0.0228 10 C -6.6886 0.3298 -1.6865 C.3 1 LIG1 -0.0482 11 C -3.2120 -0.2867 1.5733 C.ar 1 LIG1 -0.0506 12 C -2.6808 1.3977 -0.1036 C.ar 1 LIG1 -0.0506 13 C -7.0616 2.0800 0.1455 C.2 1 LIG1 0.3119 14 C -0.8276 0.4390 1.3328 C.2 1 LIG1 0.1997 15 C 0.2000 0.4982 0.2875 C.ar 1 LIG1 0.0594 16 C 0.1240 0.2366 -1.0592 C.ar 1 LIG1 -0.0438 17 C 1.3709 0.4039 -1.7308 C.ar 1 LIG1 -0.0540 18 C 2.3830 0.7826 -0.8888 C.ar 1 LIG1 -0.0236 19 H -7.0090 -0.0253 0.3932 H 1 LIG1 0.0459 20 H -5.2860 -0.8489 1.7201 H 1 LIG1 0.0621 21 H -4.3455 2.1412 -1.2503 H 1 LIG1 0.0621 22 H -7.7488 0.3374 -1.9423 H 1 LIG1 0.0241 23 H -6.1808 1.0171 -2.3639 H 1 LIG1 0.0241 24 H -6.3123 -0.6729 -1.8904 H 1 LIG1 0.0241 25 H -2.9105 -0.9601 2.3630 H 1 LIG1 0.0625 26 H -1.9737 2.0411 -0.6068 H 1 LIG1 0.0625 27 H -0.7693 -0.0691 -1.5842 H 1 LIG1 0.0630 28 H 1.4808 0.2398 -2.7927 H 1 LIG1 0.0623 29 H 3.4180 0.9746 -1.1312 H 1 LIG1 0.0693 30 H -7.3903 3.1518 1.7170 H 1 LIG1 0.2951 @BOND 1 1 15 ar 2 1 18 ar 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 ar 12 6 8 ar 13 7 11 ar 14 7 20 1 15 8 12 ar 16 8 21 1 17 9 11 ar 18 9 12 ar 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 ar 27 16 17 ar 28 16 27 1 29 17 18 ar 30 17 28 1 31 18 29 1 @MOLECULE PINACIDIL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0469 1.5983 1.2003 C.cat 1 LIG1 0.4024 2 N -0.5449 0.5278 0.7606 N.pl3 1 LIG1 0.0107 3 C -1.4053 0.6160 -0.2462 C.1 1 LIG1 0.2954 4 N 0.9931 1.4195 2.2011 N.pl3 1 LIG1 -0.2717 5 N -2.1541 0.6677 -1.1277 N.1 1 LIG1 -0.1505 6 N -0.1212 2.9407 0.8333 N.pl3 1 LIG1 -0.2425 7 C 1.9961 2.3729 2.6773 C.3 1 LIG1 0.0778 8 C 2.5450 1.9541 4.0788 C.3 1 LIG1 -0.0045 9 N -2.7353 5.1773 -1.6145 N.ar 1 LIG1 -0.2630 10 C -0.9962 3.6690 0.0198 C.ar 1 LIG1 0.1029 11 C -0.5020 4.3786 -1.0918 C.ar 1 LIG1 -0.0051 12 C -2.3741 3.7428 0.3105 C.ar 1 LIG1 -0.0051 13 C -1.4129 5.1116 -1.8782 C.ar 1 LIG1 0.0308 14 C -3.1994 4.5033 -0.5407 C.ar 1 LIG1 0.0308 15 C 3.5374 3.0104 4.6099 C.3 1 LIG1 -0.0569 16 C 1.3773 1.8774 5.0875 C.3 1 LIG1 -0.0569 17 C 3.2565 0.5839 4.0360 C.3 1 LIG1 -0.0569 18 C 3.0891 2.5793 1.6034 C.3 1 LIG1 -0.0309 19 H 1.4946 3.3318 2.8149 H 1 LIG1 0.0694 20 H 1.1293 0.4930 2.5789 H 1 LIG1 0.2582 21 H 0.6136 3.5541 1.1516 H 1 LIG1 0.2648 22 H 0.5477 4.3580 -1.3457 H 1 LIG1 0.0667 23 H -2.7926 3.2218 1.1592 H 1 LIG1 0.0667 24 H -1.0690 5.6621 -2.7414 H 1 LIG1 0.0830 25 H -4.2602 4.5751 -0.3516 H 1 LIG1 0.0830 26 H 3.8323 2.7947 5.6376 H 1 LIG1 0.0236 27 H 4.4557 3.0435 4.0242 H 1 LIG1 0.0236 28 H 3.0994 4.0091 4.6000 H 1 LIG1 0.0236 29 H 1.7340 1.6504 6.0929 H 1 LIG1 0.0236 30 H 0.8355 2.8224 5.1400 H 1 LIG1 0.0236 31 H 0.6580 1.1013 4.8247 H 1 LIG1 0.0236 32 H 3.6052 0.2933 5.0276 H 1 LIG1 0.0236 33 H 2.5958 -0.2087 3.6846 H 1 LIG1 0.0236 34 H 4.1303 0.5988 3.3850 H 1 LIG1 0.0236 35 H 3.8097 3.3426 1.8935 H 1 LIG1 0.0263 36 H 3.6369 1.6596 1.3994 H 1 LIG1 0.0263 37 H 2.6602 2.9094 0.6573 H 1 LIG1 0.0263 @BOND 1 1 2 2 2 1 4 1 3 1 6 1 4 2 3 1 5 3 5 3 6 4 7 1 7 4 20 1 8 6 10 1 9 6 21 1 10 7 8 1 11 7 18 1 12 7 19 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 14 ar 17 9 13 ar 18 10 11 ar 19 10 12 ar 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE PINACIDIL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5112 1.0276 1.1522 C.cat 1 LIG1 0.4024 2 N -0.4279 0.1315 1.0845 N.pl3 1 LIG1 0.0107 3 C -1.5595 0.4075 0.4479 C.1 1 LIG1 0.2954 4 N 1.7007 0.6317 1.7534 N.pl3 1 LIG1 -0.2717 5 N -2.5522 0.6235 -0.1072 N.1 1 LIG1 -0.1505 6 N 0.5288 2.3500 0.6935 N.pl3 1 LIG1 -0.2425 7 C 2.6991 1.4079 2.4998 C.3 1 LIG1 0.0778 8 C 2.2231 1.8997 3.9095 C.3 1 LIG1 -0.0045 9 N -2.2326 5.1566 -0.8325 N.ar 1 LIG1 -0.2630 10 C -0.4002 3.2673 0.1898 C.ar 1 LIG1 0.1029 11 C -0.2101 3.8360 -1.0846 C.ar 1 LIG1 -0.0051 12 C -1.5139 3.6762 0.9523 C.ar 1 LIG1 -0.0051 13 C -1.1567 4.7699 -1.5504 C.ar 1 LIG1 0.0308 14 C -2.4016 4.6160 0.3930 C.ar 1 LIG1 0.0308 15 C 3.4289 2.4574 4.6956 C.3 1 LIG1 -0.0569 16 C 1.1473 3.0049 3.8435 C.3 1 LIG1 -0.0569 17 C 1.6600 0.7090 4.7157 C.3 1 LIG1 -0.0569 18 C 3.4308 2.4541 1.6282 C.3 1 LIG1 -0.0309 19 H 3.4620 0.6558 2.7053 H 1 LIG1 0.0694 20 H 1.7963 -0.3534 1.9554 H 1 LIG1 0.2582 21 H 1.4530 2.7471 0.6189 H 1 LIG1 0.2648 22 H 0.6347 3.5605 -1.6985 H 1 LIG1 0.0667 23 H -1.6923 3.2739 1.9385 H 1 LIG1 0.0667 24 H -1.0448 5.2204 -2.5254 H 1 LIG1 0.0830 25 H -3.2685 4.9449 0.9466 H 1 LIG1 0.0830 26 H 3.1547 2.7041 5.7220 H 1 LIG1 0.0236 27 H 4.2440 1.7345 4.7430 H 1 LIG1 0.0236 28 H 3.8204 3.3708 4.2478 H 1 LIG1 0.0236 29 H 0.9179 3.3860 4.8392 H 1 LIG1 0.0236 30 H 1.4682 3.8551 3.2425 H 1 LIG1 0.0236 31 H 0.2087 2.6371 3.4322 H 1 LIG1 0.0236 32 H 1.3912 1.0071 5.7298 H 1 LIG1 0.0236 33 H 0.7603 0.2968 4.2579 H 1 LIG1 0.0236 34 H 2.3888 -0.0983 4.7956 H 1 LIG1 0.0236 35 H 2.8395 3.3518 1.4555 H 1 LIG1 0.0263 36 H 4.3648 2.7710 2.0913 H 1 LIG1 0.0263 37 H 3.6928 2.0350 0.6562 H 1 LIG1 0.0263 @BOND 1 1 2 2 2 1 4 1 3 1 6 1 4 2 3 1 5 3 5 3 6 4 7 1 7 4 20 1 8 6 10 1 9 6 21 1 10 7 8 1 11 7 18 1 12 7 19 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 14 ar 17 9 13 ar 18 10 11 ar 19 10 12 ar 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE ISRADIPINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3407 0.5479 0.3845 O.3 1 LIG1 -0.4586 2 O -5.8113 -0.1752 0.5963 O.3 1 LIG1 -0.4646 3 O 0.1909 1.9259 -1.0063 O.2 1 LIG1 -0.2452 4 O -3.1178 4.6536 -2.0154 O.2 1 LIG1 -0.2416 5 O -4.7961 1.8258 0.9327 O.2 1 LIG1 -0.2452 6 N -1.9912 -1.9982 0.6340 N.pl3 1 LIG1 -0.3207 7 N -2.8184 3.6147 -1.1257 N.ar 1 LIG1 -0.0486 8 N -3.3631 4.1952 -3.3153 N.ar 1 LIG1 -0.0489 9 C -2.3168 0.7504 -0.1162 C.3 1 LIG1 0.0528 10 C -0.9505 0.0459 -0.0355 C.2 1 LIG1 0.0652 11 C -3.4352 -0.1020 0.5060 C.2 1 LIG1 0.0652 12 C -2.6748 1.1689 -1.5458 C.ar 1 LIG1 -0.0043 13 C -0.8585 -1.2645 0.3174 C.2 1 LIG1 0.0157 14 C -3.2289 -1.4058 0.8292 C.2 1 LIG1 0.0157 15 C -2.8792 2.5112 -1.8772 C.ar 1 LIG1 0.1382 16 C 0.2306 0.9298 -0.2819 C.2 1 LIG1 0.3378 17 C -2.8031 0.1862 -2.5497 C.ar 1 LIG1 -0.0554 18 C 0.4118 -2.1024 0.3939 C.3 1 LIG1 -0.0260 19 C -4.7284 0.6157 0.7089 C.2 1 LIG1 0.3373 20 C -4.2329 -2.3544 1.4711 C.3 1 LIG1 -0.0260 21 C -3.2138 2.8728 -3.2231 C.ar 1 LIG1 0.1345 22 C -3.1312 0.5450 -3.8659 C.ar 1 LIG1 -0.0592 23 C -3.3372 1.8940 -4.2026 C.ar 1 LIG1 -0.0308 24 C 2.5596 1.2732 0.2722 C.3 1 LIG1 0.0978 25 C 3.3055 1.1420 1.6052 C.3 1 LIG1 -0.0280 26 C 3.3790 0.7211 -0.9041 C.3 1 LIG1 -0.0280 27 C -7.1082 0.3767 0.7458 C.3 1 LIG1 0.0820 28 H -2.2233 1.6402 0.5088 H 1 LIG1 0.0452 29 H -1.8759 -2.9667 0.8959 H 1 LIG1 0.1516 30 H -2.6485 -0.8554 -2.3073 H 1 LIG1 0.0621 31 H 1.0188 -1.9664 -0.5019 H 1 LIG1 0.0290 32 H 1.0045 -1.8273 1.2666 H 1 LIG1 0.0290 33 H 0.1877 -3.1669 0.4751 H 1 LIG1 0.0290 34 H -3.7600 -3.2812 1.7988 H 1 LIG1 0.0290 35 H -4.6916 -1.8961 2.3478 H 1 LIG1 0.0290 36 H -5.0170 -2.6218 0.7624 H 1 LIG1 0.0290 37 H -3.2256 -0.2197 -4.6231 H 1 LIG1 0.0618 38 H -3.5890 2.1573 -5.2191 H 1 LIG1 0.0640 39 H 2.3565 2.3320 0.1045 H 1 LIG1 0.0728 40 H 4.2486 1.6884 1.5820 H 1 LIG1 0.0265 41 H 2.7105 1.5438 2.4258 H 1 LIG1 0.0265 42 H 3.5279 0.0992 1.8339 H 1 LIG1 0.0265 43 H 4.3283 1.2482 -1.0007 H 1 LIG1 0.0265 44 H 3.5965 -0.3391 -0.7712 H 1 LIG1 0.0265 45 H 2.8422 0.8354 -1.8462 H 1 LIG1 0.0265 46 H -7.8589 -0.4041 0.6246 H 1 LIG1 0.0661 47 H -7.2318 0.8171 1.7359 H 1 LIG1 0.0661 48 H -7.2925 1.1459 -0.0052 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 1 24 1 3 2 19 1 4 2 27 1 5 3 16 2 6 4 7 ar 7 4 8 ar 8 5 19 2 9 6 13 1 10 6 14 1 11 6 29 1 12 7 15 ar 13 8 21 ar 14 9 10 1 15 9 11 1 16 9 12 1 17 9 28 1 18 10 13 2 19 10 16 1 20 11 14 2 21 11 19 1 22 12 15 ar 23 12 17 ar 24 13 18 1 25 14 20 1 26 15 21 ar 27 17 22 ar 28 17 30 1 29 18 31 1 30 18 32 1 31 18 33 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 ar 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 1 40 24 26 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @MOLECULE ISRADIPINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3045 -0.0452 -0.5777 O.3 1 LIG1 -0.4586 2 O -5.7755 -1.3061 -0.2006 O.3 1 LIG1 -0.4646 3 O 0.0042 1.2969 -1.8657 O.2 1 LIG1 -0.2452 4 O -3.5982 3.4569 1.4091 O.2 1 LIG1 -0.2416 5 O -4.6675 -1.3644 -2.1813 O.2 1 LIG1 -0.2452 6 N -2.0308 -1.0732 1.7564 N.pl3 1 LIG1 -0.3207 7 N -3.1430 2.2004 0.9919 N.ar 1 LIG1 -0.0486 8 N -3.9736 4.2759 0.3378 N.ar 1 LIG1 -0.0489 9 C -2.3768 -0.0964 -0.9199 C.3 1 LIG1 0.0528 10 C -1.0405 -0.0338 -0.1556 C.2 1 LIG1 0.0652 11 C -3.4271 -0.9371 -0.1748 C.2 1 LIG1 0.0652 12 C -2.9253 1.2823 -1.3087 C.ar 1 LIG1 -0.0043 13 C -0.9391 -0.5085 1.1155 C.2 1 LIG1 0.0157 14 C -3.2148 -1.3637 1.0976 C.2 1 LIG1 0.0157 15 C -3.2355 2.2426 -0.3408 C.ar 1 LIG1 0.1382 16 C 0.1191 0.4857 -0.9452 C.2 1 LIG1 0.3378 17 C -3.1290 1.5912 -2.6700 C.ar 1 LIG1 -0.0554 18 C 0.2962 -0.4739 2.0069 C.3 1 LIG1 -0.0260 19 C -4.6643 -1.2304 -0.9558 C.2 1 LIG1 0.3373 20 C -4.1529 -2.2214 1.9367 C.3 1 LIG1 -0.0260 21 C -3.7484 3.5206 -0.7385 C.ar 1 LIG1 0.1345 22 C -3.6311 2.8437 -3.0543 C.ar 1 LIG1 -0.0592 23 C -3.9411 3.8117 -2.0838 C.ar 1 LIG1 -0.0308 24 C 2.5193 0.3457 -1.2068 C.3 1 LIG1 0.0978 25 C 3.6325 0.2712 -0.1551 C.3 1 LIG1 -0.0280 26 C 2.7961 -0.5700 -2.4085 C.3 1 LIG1 -0.0280 27 C -7.0292 -1.5593 -0.8114 C.3 1 LIG1 0.0820 28 H -2.1530 -0.6422 -1.8387 H 1 LIG1 0.0452 29 H -1.9108 -1.4105 2.7007 H 1 LIG1 0.1516 30 H -2.8973 0.8603 -3.4313 H 1 LIG1 0.0621 31 H 0.7558 0.5149 1.9915 H 1 LIG1 0.0290 32 H 0.0497 -0.7001 3.0452 H 1 LIG1 0.0290 33 H 1.0307 -1.2099 1.6793 H 1 LIG1 0.0290 34 H -3.6659 -2.5837 2.8431 H 1 LIG1 0.0290 35 H -5.0270 -1.6469 2.2440 H 1 LIG1 0.0290 36 H -4.4851 -3.0947 1.3746 H 1 LIG1 0.0290 37 H -3.7796 3.0638 -4.1015 H 1 LIG1 0.0618 38 H -4.3269 4.7718 -2.3927 H 1 LIG1 0.0640 39 H 2.4522 1.3792 -1.5501 H 1 LIG1 0.0728 40 H 4.5915 0.5724 -0.5771 H 1 LIG1 0.0265 41 H 3.4186 0.9316 0.6858 H 1 LIG1 0.0265 42 H 3.7414 -0.7410 0.2358 H 1 LIG1 0.0265 43 H 3.7320 -0.2998 -2.8981 H 1 LIG1 0.0265 44 H 2.8679 -1.6140 -2.1022 H 1 LIG1 0.0265 45 H 2.0024 -0.4945 -3.1522 H 1 LIG1 0.0265 46 H -7.8113 -1.5877 -0.0529 H 1 LIG1 0.0661 47 H -7.2779 -0.7756 -1.5280 H 1 LIG1 0.0661 48 H -7.0226 -2.5189 -1.3298 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 1 24 1 3 2 19 1 4 2 27 1 5 3 16 2 6 4 7 ar 7 4 8 ar 8 5 19 2 9 6 13 1 10 6 14 1 11 6 29 1 12 7 15 ar 13 8 21 ar 14 9 10 1 15 9 11 1 16 9 12 1 17 9 28 1 18 10 13 2 19 10 16 1 20 11 14 2 21 11 19 1 22 12 15 ar 23 12 17 ar 24 13 18 1 25 14 20 1 26 15 21 ar 27 17 22 ar 28 17 30 1 29 18 31 1 30 18 32 1 31 18 33 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 ar 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 1 40 24 26 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @MOLECULE PINACIDIL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6603 1.6618 1.1194 C.cat 1 LIG1 0.4024 2 N 0.2370 0.4483 0.9246 N.pl3 1 LIG1 0.0107 3 C -0.7220 0.2179 0.0362 C.1 1 LIG1 0.2954 4 N 1.7292 1.8099 1.9961 N.pl3 1 LIG1 -0.2717 5 N -1.5528 -0.0078 -0.7377 N.1 1 LIG1 -0.1505 6 N 0.2187 2.8692 0.5659 N.pl3 1 LIG1 -0.2425 7 C 2.0977 2.9281 2.8738 C.3 1 LIG1 0.0778 8 C 1.1442 3.1375 4.0996 C.3 1 LIG1 -0.0045 9 N -3.0370 4.2278 -1.7550 N.ar 1 LIG1 -0.2630 10 C -0.8674 3.3019 -0.2032 C.ar 1 LIG1 0.1029 11 C -0.6473 3.9210 -1.4490 C.ar 1 LIG1 -0.0051 12 C -2.1926 3.1722 0.2615 C.ar 1 LIG1 -0.0051 13 C -1.7647 4.3602 -2.1865 C.ar 1 LIG1 0.0308 14 C -3.2391 3.6440 -0.5546 C.ar 1 LIG1 0.0308 15 C 1.7779 4.1482 5.0794 C.3 1 LIG1 -0.0569 16 C -0.2521 3.6672 3.7083 C.3 1 LIG1 -0.0569 17 C 0.9719 1.8053 4.8613 C.3 1 LIG1 -0.0569 18 C 2.4940 4.2046 2.0973 C.3 1 LIG1 -0.0309 19 H 3.0374 2.5779 3.3028 H 1 LIG1 0.0694 20 H 2.1856 0.9603 2.2962 H 1 LIG1 0.2582 21 H 0.8747 3.6295 0.6609 H 1 LIG1 0.2648 22 H 0.3514 4.0514 -1.8390 H 1 LIG1 0.0667 23 H -2.4063 2.7135 1.2155 H 1 LIG1 0.0667 24 H -1.6322 4.8333 -3.1482 H 1 LIG1 0.0830 25 H -4.2659 3.5534 -0.2326 H 1 LIG1 0.0830 26 H 1.1944 4.2316 5.9971 H 1 LIG1 0.0236 27 H 2.7876 3.8499 5.3637 H 1 LIG1 0.0236 28 H 1.8350 5.1493 4.6522 H 1 LIG1 0.0236 29 H -0.8465 3.8919 4.5946 H 1 LIG1 0.0236 30 H -0.1942 4.5838 3.1222 H 1 LIG1 0.0236 31 H -0.8202 2.9366 3.1352 H 1 LIG1 0.0236 32 H 0.3742 1.9377 5.7638 H 1 LIG1 0.0236 33 H 0.4675 1.0522 4.2551 H 1 LIG1 0.0236 34 H 1.9346 1.3929 5.1655 H 1 LIG1 0.0236 35 H 1.6347 4.7599 1.7252 H 1 LIG1 0.0263 36 H 3.0679 4.8866 2.7241 H 1 LIG1 0.0263 37 H 3.1277 3.9595 1.2444 H 1 LIG1 0.0263 @BOND 1 1 2 2 2 1 4 1 3 1 6 1 4 2 3 1 5 3 5 3 6 4 7 1 7 4 20 1 8 6 10 1 9 6 21 1 10 7 8 1 11 7 18 1 12 7 19 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 14 ar 17 9 13 ar 18 10 11 ar 19 10 12 ar 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE PINACIDIL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0867 1.8015 1.1623 C.cat 1 LIG1 0.4024 2 N -0.4230 0.6059 1.1533 N.pl3 1 LIG1 0.0107 3 C -1.5801 0.3865 0.5412 C.1 1 LIG1 0.2954 4 N 1.2589 1.9728 1.8874 N.pl3 1 LIG1 -0.2717 5 N -2.5915 0.1729 0.0200 N.1 1 LIG1 -0.1505 6 N -0.3522 2.9778 0.5400 N.pl3 1 LIG1 -0.2425 7 C 1.8242 3.2084 2.4350 C.3 1 LIG1 0.0778 8 C 1.2185 3.5972 3.8298 C.3 1 LIG1 -0.0045 9 N -3.4158 4.1039 -2.1373 N.ar 1 LIG1 -0.2630 10 C -1.3703 3.3365 -0.3498 C.ar 1 LIG1 0.1029 11 C -2.3895 4.2174 0.0610 C.ar 1 LIG1 -0.0051 12 C -1.3822 2.8602 -1.6769 C.ar 1 LIG1 -0.0051 13 C -3.3898 4.5647 -0.8686 C.ar 1 LIG1 0.0308 14 C -2.4292 3.2683 -2.5262 C.ar 1 LIG1 0.0308 15 C 1.8928 4.8783 4.3679 C.3 1 LIG1 -0.0569 16 C -0.2900 3.9097 3.7148 C.3 1 LIG1 -0.0569 17 C 1.4078 2.4694 4.8675 C.3 1 LIG1 -0.0569 18 C 3.3601 3.0718 2.4312 C.3 1 LIG1 -0.0309 19 H 1.6031 4.0223 1.7442 H 1 LIG1 0.0694 20 H 1.6915 1.1515 2.2850 H 1 LIG1 0.2582 21 H 0.0982 3.8167 0.8729 H 1 LIG1 0.2648 22 H -2.4141 4.6130 1.0657 H 1 LIG1 0.0667 23 H -0.6143 2.1902 -2.0347 H 1 LIG1 0.0667 24 H -4.1897 5.2328 -0.5854 H 1 LIG1 0.0830 25 H -2.4733 2.9167 -3.5463 H 1 LIG1 0.0830 26 H 1.4068 5.2313 5.2783 H 1 LIG1 0.0236 27 H 2.9402 4.7169 4.6220 H 1 LIG1 0.0236 28 H 1.8465 5.6885 3.6393 H 1 LIG1 0.0236 29 H -0.6909 4.2851 4.6570 H 1 LIG1 0.0236 30 H -0.4841 4.6681 2.9559 H 1 LIG1 0.0236 31 H -0.8754 3.0259 3.4637 H 1 LIG1 0.0236 32 H 0.9755 2.7456 5.8299 H 1 LIG1 0.0236 33 H 0.9233 1.5445 4.5532 H 1 LIG1 0.0236 34 H 2.4602 2.2484 5.0437 H 1 LIG1 0.0236 35 H 3.7063 2.2970 3.1149 H 1 LIG1 0.0263 36 H 3.7175 2.8052 1.4359 H 1 LIG1 0.0263 37 H 3.8577 4.0039 2.6956 H 1 LIG1 0.0263 @BOND 1 1 2 2 2 1 4 1 3 1 6 1 4 2 3 1 5 3 5 3 6 4 7 1 7 4 20 1 8 6 10 1 9 6 21 1 10 7 8 1 11 7 18 1 12 7 19 1 13 8 15 1 14 8 16 1 15 8 17 1 16 9 14 ar 17 9 13 ar 18 10 11 ar 19 10 12 ar 20 11 13 ar 21 11 22 1 22 12 14 ar 23 12 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE NICARDIPINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7917 1.9959 1.0337 C.2 1 LIG1 0.0651 2 C 1.7099 0.3335 -0.6785 C.2 1 LIG1 0.0652 3 C 0.5064 0.7362 0.1991 C.3 1 LIG1 0.0508 4 C 2.0176 2.5813 1.0355 C.2 1 LIG1 0.0157 5 C 2.8925 0.9955 -0.5898 C.2 1 LIG1 0.0157 6 N 3.0551 2.0661 0.2751 N.pl3 1 LIG1 -0.3207 7 N -3.1740 -2.5157 1.4149 N.pl3 1 LIG1 0.0796 8 C -0.0138 -0.4197 1.0566 C.ar 1 LIG1 -0.0287 9 C 1.5167 -0.8160 -1.6186 C.2 1 LIG1 0.3376 10 C -0.3743 2.5113 1.8095 C.2 1 LIG1 0.3373 11 C -1.8118 -1.9922 1.6379 C.ar 1 LIG1 0.2734 12 C -1.3266 -0.9050 0.8751 C.ar 1 LIG1 0.0197 13 O -3.8421 -2.0303 0.5073 O.2 1 LIG1 0.0414 14 O -3.5754 -3.4189 2.1415 O.co2 1 LIG1 -0.5760 15 O -1.5388 2.4048 1.4191 O.2 1 LIG1 -0.2452 16 O 2.4279 -1.5050 -2.0806 O.2 1 LIG1 -0.2452 17 N -2.1079 -3.6901 -3.0363 N.3 1 LIG1 -0.2980 18 O 0.2150 -1.0483 -1.8836 O.3 1 LIG1 -0.4600 19 C -3.3753 -4.1111 -2.4376 C.3 1 LIG1 0.0239 20 O -0.0354 3.0771 2.9826 O.3 1 LIG1 -0.4646 21 C 2.4151 3.8511 1.7771 C.3 1 LIG1 -0.0260 22 C 4.1480 0.7066 -1.4021 C.3 1 LIG1 -0.0260 23 C 0.8178 -1.0135 2.0286 C.ar 1 LIG1 -0.0572 24 C -3.8890 -5.4480 -2.9456 C.ar 1 LIG1 -0.0334 25 C -0.1773 -2.1581 -2.6760 C.3 1 LIG1 0.1054 26 C -0.9641 -2.5751 2.6084 C.ar 1 LIG1 0.0156 27 C 0.3417 -2.0862 2.8042 C.ar 1 LIG1 -0.0551 28 C -1.6399 -2.4911 -2.3439 C.3 1 LIG1 0.0333 29 C -2.2988 -3.4084 -4.4577 C.3 1 LIG1 -0.0123 30 C -1.0431 3.5946 3.8344 C.3 1 LIG1 0.0820 31 C -5.1535 -5.5325 -3.5657 C.ar 1 LIG1 -0.0573 32 C -3.1074 -6.6130 -2.7925 C.ar 1 LIG1 -0.0573 33 C -5.6304 -6.7725 -4.0340 C.ar 1 LIG1 -0.0615 34 C -3.5847 -7.8526 -3.2610 C.ar 1 LIG1 -0.0615 35 C -4.8461 -7.9325 -3.8822 C.ar 1 LIG1 -0.0617 36 H -0.2838 1.0273 -0.4955 H 1 LIG1 0.0451 37 H 3.9466 2.5404 0.2922 H 1 LIG1 0.1516 38 H -1.9573 -0.4433 0.1294 H 1 LIG1 0.0688 39 H -3.2470 -4.2152 -1.3592 H 1 LIG1 0.0476 40 H -4.1333 -3.3399 -2.5853 H 1 LIG1 0.0476 41 H 3.3919 4.2164 1.4570 H 1 LIG1 0.0290 42 H 1.6939 4.6481 1.5935 H 1 LIG1 0.0290 43 H 2.4716 3.6680 2.8503 H 1 LIG1 0.0290 44 H 4.5522 -0.2733 -1.1470 H 1 LIG1 0.0290 45 H 3.9293 0.7286 -2.4701 H 1 LIG1 0.0290 46 H 4.9311 1.4423 -1.2138 H 1 LIG1 0.0290 47 H 1.8236 -0.6484 2.1783 H 1 LIG1 0.0621 48 H -0.0500 -1.9045 -3.7282 H 1 LIG1 0.0710 49 H 0.4499 -3.0254 -2.4636 H 1 LIG1 0.0710 50 H -1.3054 -3.4059 3.2086 H 1 LIG1 0.0685 51 H 0.9816 -2.5396 3.5468 H 1 LIG1 0.0620 52 H -1.6985 -2.6682 -1.2702 H 1 LIG1 0.0460 53 H -2.2913 -1.6424 -2.5588 H 1 LIG1 0.0460 54 H -2.6542 -4.2928 -4.9869 H 1 LIG1 0.0391 55 H -3.0251 -2.6088 -4.6105 H 1 LIG1 0.0391 56 H -1.3635 -3.1144 -4.9327 H 1 LIG1 0.0391 57 H -0.5895 4.0124 4.7331 H 1 LIG1 0.0661 58 H -1.6044 4.3863 3.3367 H 1 LIG1 0.0661 59 H -1.7376 2.8097 4.1368 H 1 LIG1 0.0661 60 H -5.7607 -4.6473 -3.6861 H 1 LIG1 0.0621 61 H -2.1390 -6.5558 -2.3172 H 1 LIG1 0.0621 62 H -6.5981 -6.8337 -4.5097 H 1 LIG1 0.0618 63 H -2.9830 -8.7418 -3.1438 H 1 LIG1 0.0618 64 H -5.2122 -8.8830 -4.2415 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 9 1 6 2 5 2 7 3 8 1 8 3 36 1 9 4 6 1 10 4 21 1 11 5 6 1 12 5 22 1 13 6 37 1 14 7 11 1 15 7 13 2 16 7 14 1 17 8 12 ar 18 8 23 ar 19 9 16 2 20 9 18 1 21 10 15 2 22 10 20 1 23 11 12 ar 24 11 26 ar 25 12 38 1 26 17 28 1 27 17 19 1 28 17 29 1 29 18 25 1 30 19 24 1 31 19 39 1 32 19 40 1 33 20 30 1 34 21 41 1 35 21 42 1 36 21 43 1 37 22 44 1 38 22 45 1 39 22 46 1 40 23 27 ar 41 23 47 1 42 24 31 ar 43 24 32 ar 44 25 28 1 45 25 48 1 46 25 49 1 47 26 27 ar 48 26 50 1 49 27 51 1 50 28 52 1 51 28 53 1 52 29 54 1 53 29 55 1 54 29 56 1 55 30 57 1 56 30 58 1 57 30 59 1 58 31 33 ar 59 31 60 1 60 32 34 ar 61 32 61 1 62 33 35 ar 63 33 62 1 64 34 35 ar 65 34 63 1 66 35 64 1 @MOLECULE NICARDIPINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0044 1.5444 1.6288 C.2 1 LIG1 0.0651 2 C 1.5603 0.1502 -0.4299 C.2 1 LIG1 0.0652 3 C 1.0028 0.1367 1.0023 C.3 1 LIG1 0.0508 4 C 1.3904 2.6347 0.9119 C.2 1 LIG1 0.0157 5 C 1.9014 1.3024 -1.0566 C.2 1 LIG1 0.0157 6 N 1.7873 2.5230 -0.4122 N.pl3 1 LIG1 -0.3207 7 N -3.7957 -0.3047 -0.5386 N.pl3 1 LIG1 0.0796 8 C -0.3507 -0.5774 1.0635 C.ar 1 LIG1 -0.0287 9 C 1.6043 -1.1748 -1.0981 C.2 1 LIG1 0.3376 10 C 0.6791 1.6010 3.0865 C.2 1 LIG1 0.3373 11 C -2.6749 -0.7880 0.2908 C.ar 1 LIG1 0.2734 12 C -1.4416 -0.0956 0.3076 C.ar 1 LIG1 0.0197 13 O -3.6513 0.7461 -1.1551 O.2 1 LIG1 0.0414 14 O -4.8187 -0.9804 -0.5826 O.co2 1 LIG1 -0.5760 15 O -0.1582 0.8782 3.6290 O.2 1 LIG1 -0.2452 16 O 2.0076 -2.1988 -0.5444 O.2 1 LIG1 -0.2452 17 N -1.4237 -3.8717 -2.8936 N.3 1 LIG1 -0.2980 18 O 1.0420 -1.1471 -2.3232 O.3 1 LIG1 -0.4600 19 C -2.6153 -4.1976 -2.1083 C.3 1 LIG1 0.0239 20 O 1.4138 2.5051 3.7622 O.3 1 LIG1 -0.4646 21 C 1.4140 4.0774 1.4015 C.3 1 LIG1 -0.0260 22 C 2.4578 1.4176 -2.4691 C.3 1 LIG1 -0.0260 23 C -0.5019 -1.7524 1.8294 C.ar 1 LIG1 -0.0572 24 C -3.2259 -5.5508 -2.4325 C.ar 1 LIG1 -0.0334 25 C 0.5576 -2.3412 -2.9203 C.3 1 LIG1 0.1054 26 C -2.8086 -1.9624 1.0672 C.ar 1 LIG1 0.0156 27 C -1.7294 -2.4389 1.8348 C.ar 1 LIG1 -0.0551 28 C -0.8525 -2.6335 -2.3686 C.3 1 LIG1 0.0333 29 C -1.7881 -3.7021 -4.2988 C.3 1 LIG1 -0.0123 30 C 1.2264 2.6695 5.1578 C.3 1 LIG1 0.0820 31 C -4.5682 -5.6384 -2.8579 C.ar 1 LIG1 -0.0573 32 C -2.4571 -6.7268 -2.3006 C.ar 1 LIG1 -0.0573 33 C -5.1357 -6.8930 -3.1549 C.ar 1 LIG1 -0.0615 34 C -3.0250 -7.9810 -2.5978 C.ar 1 LIG1 -0.0615 35 C -4.3643 -8.0642 -3.0254 C.ar 1 LIG1 -0.0617 36 H 1.7134 -0.4473 1.5902 H 1 LIG1 0.0451 37 H 2.0577 3.3599 -0.9088 H 1 LIG1 0.1516 38 H -1.3114 0.7984 -0.2850 H 1 LIG1 0.0688 39 H -2.3533 -4.2194 -1.0495 H 1 LIG1 0.0476 40 H -3.3657 -3.4134 -2.2244 H 1 LIG1 0.0476 41 H 1.5149 4.7813 0.5742 H 1 LIG1 0.0290 42 H 0.4899 4.3234 1.9256 H 1 LIG1 0.0290 43 H 2.2554 4.2436 2.0746 H 1 LIG1 0.0290 44 H 3.2744 0.7110 -2.6209 H 1 LIG1 0.0290 45 H 1.6808 1.2161 -3.2067 H 1 LIG1 0.0290 46 H 2.8474 2.4170 -2.6672 H 1 LIG1 0.0290 47 H 0.3256 -2.1363 2.4079 H 1 LIG1 0.0621 48 H 0.5267 -2.1836 -3.9977 H 1 LIG1 0.0710 49 H 1.2341 -3.1778 -2.7395 H 1 LIG1 0.0710 50 H -3.7378 -2.5130 1.0765 H 1 LIG1 0.0685 51 H -1.8404 -3.3394 2.4208 H 1 LIG1 0.0620 52 H -0.7766 -2.7221 -1.2841 H 1 LIG1 0.0460 53 H -1.5217 -1.7940 -2.5651 H 1 LIG1 0.0460 54 H -2.2295 -4.6144 -4.7008 H 1 LIG1 0.0391 55 H -2.5086 -2.8931 -4.4283 H 1 LIG1 0.0391 56 H -0.9145 -3.4819 -4.9112 H 1 LIG1 0.0391 57 H 1.8996 3.4401 5.5332 H 1 LIG1 0.0661 58 H 0.2029 2.9742 5.3794 H 1 LIG1 0.0661 59 H 1.4391 1.7421 5.6910 H 1 LIG1 0.0661 60 H -5.1662 -4.7446 -2.9597 H 1 LIG1 0.0621 61 H -1.4293 -6.6671 -1.9733 H 1 LIG1 0.0621 62 H -6.1631 -6.9567 -3.4820 H 1 LIG1 0.0618 63 H -2.4332 -8.8789 -2.4977 H 1 LIG1 0.0618 64 H -4.7999 -9.0260 -3.2534 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 9 1 6 2 5 2 7 3 8 1 8 3 36 1 9 4 6 1 10 4 21 1 11 5 6 1 12 5 22 1 13 6 37 1 14 7 11 1 15 7 13 2 16 7 14 1 17 8 12 ar 18 8 23 ar 19 9 16 2 20 9 18 1 21 10 15 2 22 10 20 1 23 11 12 ar 24 11 26 ar 25 12 38 1 26 17 28 1 27 17 19 1 28 17 29 1 29 18 25 1 30 19 24 1 31 19 39 1 32 19 40 1 33 20 30 1 34 21 41 1 35 21 42 1 36 21 43 1 37 22 44 1 38 22 45 1 39 22 46 1 40 23 27 ar 41 23 47 1 42 24 31 ar 43 24 32 ar 44 25 28 1 45 25 48 1 46 25 49 1 47 26 27 ar 48 26 50 1 49 27 51 1 50 28 52 1 51 28 53 1 52 29 54 1 53 29 55 1 54 29 56 1 55 30 57 1 56 30 58 1 57 30 59 1 58 31 33 ar 59 31 60 1 60 32 34 ar 61 32 61 1 62 33 35 ar 63 33 62 1 64 34 35 ar 65 34 63 1 66 35 64 1 @MOLECULE ISRADIPINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6392 1.1852 0.1915 O.3 1 LIG1 -0.4586 2 O -5.6487 0.0470 0.0660 O.3 1 LIG1 -0.4646 3 O 1.5032 -0.9057 0.4189 O.2 1 LIG1 -0.2452 4 O -1.8698 4.2790 2.0531 O.2 1 LIG1 -0.2416 5 O -4.4179 1.8896 -0.4341 O.2 1 LIG1 -0.2452 6 N -2.3153 -2.3142 -1.0199 N.pl3 1 LIG1 -0.3207 7 N -1.8913 3.2196 1.1380 N.ar 1 LIG1 -0.0486 8 N -1.9678 3.8454 3.3805 N.ar 1 LIG1 -0.0489 9 C -1.9963 0.3225 0.0926 C.3 1 LIG1 0.0528 10 C -0.8238 -0.6431 -0.1800 C.2 1 LIG1 0.0652 11 C -3.3392 -0.2504 -0.3934 C.2 1 LIG1 0.0652 12 C -2.0600 0.7751 1.5562 C.ar 1 LIG1 -0.0043 13 C -1.0394 -1.8799 -0.6988 C.2 1 LIG1 0.0157 14 C -3.4331 -1.5044 -0.9063 C.2 1 LIG1 0.0157 15 C -1.9988 2.1281 1.9015 C.ar 1 LIG1 0.1382 16 C 0.5520 -0.1651 0.1630 C.2 1 LIG1 0.3378 17 C -2.1846 -0.1895 2.5777 C.ar 1 LIG1 -0.0554 18 C 0.0274 -2.9173 -1.0240 C.3 1 LIG1 -0.0260 19 C -4.5042 0.6716 -0.2685 C.2 1 LIG1 0.3373 20 C -4.6897 -2.1627 -1.4611 C.3 1 LIG1 -0.0260 21 C -2.0497 2.5178 3.2797 C.ar 1 LIG1 0.1345 22 C -2.2373 0.1969 3.9254 C.ar 1 LIG1 -0.0592 23 C -2.1672 1.5561 4.2765 C.ar 1 LIG1 -0.0308 24 C 1.8647 1.8371 0.5103 C.3 1 LIG1 0.0978 25 C 2.6445 2.1159 -0.7828 C.3 1 LIG1 -0.0280 26 C 1.5413 3.1242 1.2778 C.3 1 LIG1 -0.0280 27 C -6.8380 0.7983 0.2385 C.3 1 LIG1 0.0820 28 H -1.8126 1.1927 -0.5393 H 1 LIG1 0.0452 29 H -2.4244 -3.2339 -1.4228 H 1 LIG1 0.1516 30 H -2.2381 -1.2387 2.3242 H 1 LIG1 0.0621 31 H 0.7898 -2.4938 -1.6786 H 1 LIG1 0.0290 32 H 0.5069 -3.2730 -0.1116 H 1 LIG1 0.0290 33 H -0.3932 -3.7861 -1.5322 H 1 LIG1 0.0290 34 H -4.4591 -3.0844 -1.9971 H 1 LIG1 0.0290 35 H -5.3783 -2.4178 -0.6553 H 1 LIG1 0.0290 36 H -5.1981 -1.4983 -2.1605 H 1 LIG1 0.0290 37 H -2.3306 -0.5545 4.6961 H 1 LIG1 0.0618 38 H -2.2067 1.8405 5.3176 H 1 LIG1 0.0640 39 H 2.4710 1.2082 1.1638 H 1 LIG1 0.0728 40 H 3.5845 2.6255 -0.5703 H 1 LIG1 0.0265 41 H 2.8833 1.1894 -1.3056 H 1 LIG1 0.0265 42 H 2.0694 2.7443 -1.4635 H 1 LIG1 0.0265 43 H 2.4526 3.6536 1.5562 H 1 LIG1 0.0265 44 H 0.9321 3.8013 0.6783 H 1 LIG1 0.0265 45 H 0.9942 2.9049 2.1949 H 1 LIG1 0.0265 46 H -7.6600 0.1342 0.5052 H 1 LIG1 0.0661 47 H -6.7214 1.5334 1.0358 H 1 LIG1 0.0661 48 H -7.1059 1.3191 -0.6816 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 1 24 1 3 2 19 1 4 2 27 1 5 3 16 2 6 4 7 ar 7 4 8 ar 8 5 19 2 9 6 13 1 10 6 14 1 11 6 29 1 12 7 15 ar 13 8 21 ar 14 9 10 1 15 9 11 1 16 9 12 1 17 9 28 1 18 10 13 2 19 10 16 1 20 11 14 2 21 11 19 1 22 12 15 ar 23 12 17 ar 24 13 18 1 25 14 20 1 26 15 21 ar 27 17 22 ar 28 17 30 1 29 18 31 1 30 18 32 1 31 18 33 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 ar 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 1 40 24 26 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @MOLECULE ISRADIPINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0212 0.4296 0.3706 O.3 1 LIG1 -0.4586 2 O -5.9413 -0.8492 0.2215 O.3 1 LIG1 -0.4646 3 O 0.2860 -0.4982 2.3184 O.2 1 LIG1 -0.2452 4 O -3.0162 3.4174 -0.5460 O.2 1 LIG1 -0.2416 5 O -4.9954 -1.3897 2.2151 O.2 1 LIG1 -0.2452 6 N -2.1790 -1.4936 -1.6008 N.pl3 1 LIG1 -0.3207 7 N -2.7965 2.0484 -0.3513 N.ar 1 LIG1 -0.0486 8 N -3.1681 4.1149 0.6584 N.ar 1 LIG1 -0.0489 9 C -2.3956 -0.6144 1.1323 C.3 1 LIG1 0.0528 10 C -1.0712 -0.6837 0.3543 C.2 1 LIG1 0.0652 11 C -3.5838 -1.1219 0.2971 C.2 1 LIG1 0.0652 12 C -2.6465 0.7591 1.7676 C.ar 1 LIG1 -0.0043 13 C -1.0268 -1.1036 -0.9365 C.2 1 LIG1 0.0157 14 C -3.4239 -1.5231 -0.9913 C.2 1 LIG1 0.0157 15 C -2.8121 1.8997 0.9768 C.ar 1 LIG1 0.1382 16 C 0.1346 -0.2600 1.1187 C.2 1 LIG1 0.3378 17 C -2.7086 0.8820 3.1712 C.ar 1 LIG1 -0.0554 18 C 0.2241 -1.2564 -1.7922 C.3 1 LIG1 -0.0260 19 C -4.8926 -1.1457 1.0112 C.2 1 LIG1 0.3373 20 C -4.5055 -2.0883 -1.9028 C.3 1 LIG1 -0.0260 21 C -3.0410 3.1724 1.5940 C.ar 1 LIG1 0.1345 22 C -2.9339 2.1303 3.7712 C.ar 1 LIG1 -0.0592 23 C -3.1005 3.2792 2.9787 C.ar 1 LIG1 -0.0308 24 C 2.2222 0.9418 0.9339 C.3 1 LIG1 0.0978 25 C 3.3435 -0.0954 0.7740 C.3 1 LIG1 -0.0280 26 C 2.5466 2.2598 0.2213 C.3 1 LIG1 -0.0280 27 C -7.2483 -0.8120 0.7680 C.3 1 LIG1 0.0820 28 H -2.2871 -1.3370 1.9432 H 1 LIG1 0.0452 29 H -2.1004 -1.8176 -2.5541 H 1 LIG1 0.1516 30 H -2.5822 0.0106 3.7974 H 1 LIG1 0.0621 31 H 0.6166 -0.2799 -2.0768 H 1 LIG1 0.0290 32 H 0.9987 -1.8013 -1.2516 H 1 LIG1 0.0290 33 H 0.0189 -1.8067 -2.7114 H 1 LIG1 0.0290 34 H -4.0824 -2.5214 -2.8102 H 1 LIG1 0.0290 35 H -5.0654 -2.8754 -1.3969 H 1 LIG1 0.0290 36 H -5.1987 -1.3043 -2.2084 H 1 LIG1 0.0290 37 H -2.9788 2.2075 4.8479 H 1 LIG1 0.0618 38 H -3.2727 4.2338 3.4533 H 1 LIG1 0.0640 39 H 2.0826 1.1599 1.9938 H 1 LIG1 0.0728 40 H 4.2827 0.2779 1.1826 H 1 LIG1 0.0265 41 H 3.1011 -1.0204 1.2978 H 1 LIG1 0.0265 42 H 3.5085 -0.3405 -0.2757 H 1 LIG1 0.0265 43 H 3.4575 2.7070 0.6197 H 1 LIG1 0.0265 44 H 2.6886 2.1071 -0.8491 H 1 LIG1 0.0265 45 H 1.7394 2.9813 0.3508 H 1 LIG1 0.0265 46 H -7.9678 -0.5580 -0.0103 H 1 LIG1 0.0661 47 H -7.5241 -1.7822 1.1832 H 1 LIG1 0.0661 48 H -7.3192 -0.0609 1.5557 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 1 24 1 3 2 19 1 4 2 27 1 5 3 16 2 6 4 7 ar 7 4 8 ar 8 5 19 2 9 6 13 1 10 6 14 1 11 6 29 1 12 7 15 ar 13 8 21 ar 14 9 10 1 15 9 11 1 16 9 12 1 17 9 28 1 18 10 13 2 19 10 16 1 20 11 14 2 21 11 19 1 22 12 15 ar 23 12 17 ar 24 13 18 1 25 14 20 1 26 15 21 ar 27 17 22 ar 28 17 30 1 29 18 31 1 30 18 32 1 31 18 33 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 ar 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 1 40 24 26 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @MOLECULE KETOROLAC 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1244 1.5167 0.0192 N.ar 1 LIG1 -0.3405 2 C 0.0534 0.1627 -0.0936 C.ar 1 LIG1 0.0331 3 C 1.4397 1.9427 -0.1115 C.ar 1 LIG1 0.0899 4 C -1.3483 -0.3085 0.0688 C.3 1 LIG1 0.0979 5 C 1.3084 -0.3205 -0.3273 C.ar 1 LIG1 -0.0395 6 C 2.1830 0.8085 -0.3412 C.ar 1 LIG1 -0.0327 7 C 1.8143 3.3635 -0.0262 C.2 1 LIG1 0.2093 8 C -1.5198 -1.2083 1.3028 C.2 1 LIG1 0.3137 9 C -1.1378 2.1707 0.2589 C.3 1 LIG1 0.0248 10 C -2.1623 1.0119 0.1809 C.3 1 LIG1 -0.0165 11 H -1.6538 -0.8680 -0.8161 H 1 LIG1 0.0478 12 O 0.9721 4.2554 -0.1330 O.2 1 LIG1 -0.2851 13 C 3.2537 3.6877 0.1657 C.ar 1 LIG1 0.0237 14 O -0.6342 -1.4309 2.1270 O.2 1 LIG1 -0.2503 15 O -2.7804 -1.7255 1.3621 O.3 1 LIG1 -0.4802 16 C 3.8190 4.7725 -0.5417 C.ar 1 LIG1 -0.0509 17 C 4.0609 2.9598 1.0708 C.ar 1 LIG1 -0.0509 18 C 5.1753 5.1097 -0.3655 C.ar 1 LIG1 -0.0611 19 C 5.4170 3.2979 1.2463 C.ar 1 LIG1 -0.0611 20 C 5.9753 4.3709 0.5265 C.ar 1 LIG1 -0.0617 21 H 1.5689 -1.3590 -0.4686 H 1 LIG1 0.0636 22 H 3.2502 0.7852 -0.5059 H 1 LIG1 0.0640 23 H -1.1197 2.6364 1.2448 H 1 LIG1 0.0492 24 H -1.3208 2.9308 -0.5012 H 1 LIG1 0.0492 25 H -2.7793 1.1333 -0.7101 H 1 LIG1 0.0294 26 H -2.8404 1.0295 1.0355 H 1 LIG1 0.0294 27 H -2.9011 -2.2820 2.1159 H 1 LIG1 0.2951 28 H 3.2167 5.3502 -1.2284 H 1 LIG1 0.0625 29 H 3.6466 2.1424 1.6433 H 1 LIG1 0.0625 30 H 5.6012 5.9368 -0.9141 H 1 LIG1 0.0618 31 H 6.0280 2.7358 1.9373 H 1 LIG1 0.0618 32 H 7.0150 4.6304 0.6622 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 1 5 2 5 ar 6 3 6 ar 7 3 7 1 8 4 8 1 9 4 11 1 10 4 10 1 11 5 6 ar 12 5 21 1 13 6 22 1 14 7 12 2 15 7 13 1 16 8 14 2 17 8 15 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 13 16 ar 24 13 17 ar 25 15 27 1 26 16 18 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 32 1 @MOLECULE KETOROLAC 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0616 1.6691 0.5453 N.ar 1 LIG1 -0.3405 2 C -0.1168 0.5747 1.3337 C.ar 1 LIG1 0.0331 3 C 1.3411 2.1815 0.7147 C.ar 1 LIG1 0.0899 4 C -1.4764 0.0018 1.1432 C.3 1 LIG1 0.0979 5 C 1.0249 0.3657 2.0520 C.ar 1 LIG1 -0.0395 6 C 1.9445 1.3860 1.6605 C.ar 1 LIG1 -0.0327 7 C 1.8133 3.3662 -0.0201 C.2 1 LIG1 0.2093 8 C -1.4318 -1.4205 0.5629 C.2 1 LIG1 0.3137 9 C -1.0751 2.0195 -0.2693 C.3 1 LIG1 0.0248 10 C -2.1625 1.0128 0.1811 C.3 1 LIG1 -0.0165 11 H -2.0011 -0.0276 2.0989 H 1 LIG1 0.0478 12 O 1.0255 4.1267 -0.5834 O.2 1 LIG1 -0.2851 13 C 3.2774 3.6306 -0.0359 C.ar 1 LIG1 0.0237 14 O -0.4042 -1.9868 0.1936 O.2 1 LIG1 -0.2503 15 O -2.6793 -1.9695 0.5120 O.3 1 LIG1 -0.4802 16 C 3.7424 4.9581 0.0994 C.ar 1 LIG1 -0.0509 17 C 4.2148 2.5880 -0.2233 C.ar 1 LIG1 -0.0509 18 C 5.1229 5.2367 0.0718 C.ar 1 LIG1 -0.0611 19 C 5.5950 2.8677 -0.2509 C.ar 1 LIG1 -0.0611 20 C 6.0497 4.1914 -0.1007 C.ar 1 LIG1 -0.0617 21 H 1.1832 -0.4252 2.7702 H 1 LIG1 0.0636 22 H 2.9469 1.5194 2.0399 H 1 LIG1 0.0640 23 H -1.3709 3.0522 -0.0825 H 1 LIG1 0.0492 24 H -0.8144 1.8983 -1.3211 H 1 LIG1 0.0492 25 H -2.6365 0.5367 -0.6787 H 1 LIG1 0.0294 26 H -2.9494 1.5451 0.7166 H 1 LIG1 0.0294 27 H -2.6681 -2.8452 0.1577 H 1 LIG1 0.2951 28 H 3.0426 5.7713 0.2305 H 1 LIG1 0.0625 29 H 3.8844 1.5678 -0.3553 H 1 LIG1 0.0625 30 H 5.4704 6.2534 0.1814 H 1 LIG1 0.0618 31 H 6.3050 2.0661 -0.3918 H 1 LIG1 0.0618 32 H 7.1082 4.4054 -0.1230 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 1 5 2 5 ar 6 3 6 ar 7 3 7 1 8 4 8 1 9 4 11 1 10 4 10 1 11 5 6 ar 12 5 21 1 13 6 22 1 14 7 12 2 15 7 13 1 16 8 14 2 17 8 15 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 13 16 ar 24 13 17 ar 25 15 27 1 26 16 18 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 32 1 @MOLECULE KETOROLAC 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2107 1.3351 -0.0635 N.ar 1 LIG1 -0.3405 2 C 0.1992 -0.0229 -0.1449 C.ar 1 LIG1 0.0331 3 C 1.5119 1.8122 -0.1443 C.ar 1 LIG1 0.0899 4 C -1.1916 -0.5444 -0.0609 C.3 1 LIG1 0.0979 5 C 1.4854 -0.4611 -0.2748 C.ar 1 LIG1 -0.0395 6 C 2.3132 0.7030 -0.2827 C.ar 1 LIG1 -0.0327 7 C 1.8193 3.2508 -0.1042 C.2 1 LIG1 0.2093 8 C -1.6297 -1.2420 -1.3582 C.2 1 LIG1 0.3137 9 C -1.0879 1.9433 0.0834 C.3 1 LIG1 0.0248 10 C -2.0341 0.7275 0.2408 C.3 1 LIG1 -0.0165 11 H -1.2709 -1.2561 0.7617 H 1 LIG1 0.0478 12 O 0.9472 4.0965 -0.3064 O.2 1 LIG1 -0.2851 13 C 3.2283 3.6495 0.1602 C.ar 1 LIG1 0.0237 14 O -0.9576 -1.2767 -2.3878 O.2 1 LIG1 -0.2503 15 O -2.8586 -1.8163 -1.2163 O.3 1 LIG1 -0.4802 16 C 3.7869 4.7323 -0.5555 C.ar 1 LIG1 -0.0509 17 C 4.0104 2.9949 1.1403 C.ar 1 LIG1 -0.0509 18 C 5.1133 5.1395 -0.3126 C.ar 1 LIG1 -0.0611 19 C 5.3366 3.4029 1.3825 C.ar 1 LIG1 -0.0611 20 C 5.8895 4.4733 0.6545 C.ar 1 LIG1 -0.0617 21 H 1.7952 -1.4918 -0.3641 H 1 LIG1 0.0636 22 H 3.3882 0.7195 -0.3862 H 1 LIG1 0.0640 23 H -1.1029 2.5995 0.9543 H 1 LIG1 0.0492 24 H -1.3158 2.5207 -0.8131 H 1 LIG1 0.0492 25 H -2.9151 0.8259 -0.3954 H 1 LIG1 0.0294 26 H -2.3945 0.6839 1.2692 H 1 LIG1 0.0294 27 H -3.1414 -2.2503 -2.0063 H 1 LIG1 0.2951 28 H 3.2027 5.2547 -1.2997 H 1 LIG1 0.0625 29 H 3.5990 2.1810 1.7199 H 1 LIG1 0.0625 30 H 5.5347 5.9645 -0.8679 H 1 LIG1 0.0618 31 H 5.9287 2.8967 2.1307 H 1 LIG1 0.0618 32 H 6.9062 4.7865 0.8413 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 1 5 2 5 ar 6 3 6 ar 7 3 7 1 8 4 8 1 9 4 11 1 10 4 10 1 11 5 6 ar 12 5 21 1 13 6 22 1 14 7 12 2 15 7 13 1 16 8 14 2 17 8 15 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 13 16 ar 24 13 17 ar 25 15 27 1 26 16 18 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 32 1 @MOLECULE KETOROLAC 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1483 1.5090 -0.5081 N.ar 1 LIG1 -0.3405 2 C 0.1181 0.3043 -1.1398 C.ar 1 LIG1 0.0331 3 C 1.4388 2.0220 -0.5104 C.ar 1 LIG1 0.0899 4 C -1.2552 -0.2673 -1.1228 C.3 1 LIG1 0.0979 5 C 1.3742 0.0184 -1.5908 C.ar 1 LIG1 -0.0395 6 C 2.2071 1.1086 -1.1938 C.ar 1 LIG1 -0.0327 7 C 1.7680 3.3151 0.1107 C.2 1 LIG1 0.2093 8 C -1.3269 -1.5846 -0.3346 C.2 1 LIG1 0.3137 9 C -1.1206 1.9492 0.0157 C.3 1 LIG1 0.0248 10 C -2.1071 0.8594 -0.4720 C.3 1 LIG1 -0.0165 11 H -1.5897 -0.4531 -2.1441 H 1 LIG1 0.0478 12 O 0.8908 4.1316 0.3936 O.2 1 LIG1 -0.2851 13 C 3.2037 3.6154 0.3605 C.ar 1 LIG1 0.0237 14 O -0.3899 -2.0631 0.3028 O.2 1 LIG1 -0.2503 15 O -2.5636 -2.1507 -0.4357 O.3 1 LIG1 -0.4802 16 C 3.6910 4.9187 0.1142 C.ar 1 LIG1 -0.0509 17 C 4.0845 2.6367 0.8771 C.ar 1 LIG1 -0.0509 18 C 5.0425 5.2327 0.3576 C.ar 1 LIG1 -0.0611 19 C 5.4357 2.9517 1.1203 C.ar 1 LIG1 -0.0611 20 C 5.9158 4.2487 0.8582 C.ar 1 LIG1 -0.0617 21 H 1.6625 -0.8673 -2.1374 H 1 LIG1 0.0636 22 H 3.2637 1.2085 -1.3942 H 1 LIG1 0.0640 23 H -1.0642 1.9941 1.1038 H 1 LIG1 0.0492 24 H -1.3717 2.9344 -0.3783 H 1 LIG1 0.0492 25 H -2.7763 1.2853 -1.2203 H 1 LIG1 0.0294 26 H -2.7370 0.5062 0.3459 H 1 LIG1 0.0294 27 H -2.6231 -2.9626 0.0436 H 1 LIG1 0.2951 28 H 3.0320 5.6852 -0.2682 H 1 LIG1 0.0625 29 H 3.7312 1.6399 1.0985 H 1 LIG1 0.0625 30 H 5.4085 6.2298 0.1615 H 1 LIG1 0.0618 31 H 6.1031 2.1984 1.5123 H 1 LIG1 0.0618 32 H 6.9517 4.4901 1.0458 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 1 5 2 5 ar 6 3 6 ar 7 3 7 1 8 4 8 1 9 4 11 1 10 4 10 1 11 5 6 ar 12 5 21 1 13 6 22 1 14 7 12 2 15 7 13 1 16 8 14 2 17 8 15 1 18 9 10 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 13 16 ar 24 13 17 ar 25 15 27 1 26 16 18 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 32 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8628 -0.3580 1.4708 C.3 1 LIG1 -0.0473 2 C 2.3238 0.1306 1.3910 C.3 1 LIG1 -0.0400 3 C 0.0878 0.1595 0.2415 C.3 1 LIG1 -0.0400 4 C 2.3566 1.6713 1.3834 C.3 1 LIG1 -0.0473 5 C 0.1153 1.7018 0.2252 C.3 1 LIG1 -0.0473 6 C 1.5793 2.1830 0.1550 C.3 1 LIG1 -0.0400 7 C 0.7370 -0.3877 -1.0489 C.3 1 LIG1 -0.0431 8 C 2.2147 0.0870 -1.1615 C.3 1 LIG1 -0.0136 9 C 2.9773 -0.4096 0.1008 C.3 1 LIG1 -0.0431 10 C 2.2369 1.6442 -1.1326 C.3 1 LIG1 -0.0431 11 C 2.9158 -0.4332 -2.4571 C.3 1 LIG1 0.0077 12 N 2.2502 0.0597 -3.6515 N.3 1 LIG1 -0.3270 13 C 3.0261 -1.9638 -2.5953 C.3 1 LIG1 -0.0494 14 H 3.9285 -0.0285 -2.4771 H 1 LIG1 0.0461 15 H 0.8293 -1.4476 1.5080 H 1 LIG1 0.0271 16 H 0.3948 -0.0036 2.3901 H 1 LIG1 0.0271 17 H 2.8752 -0.2373 2.2569 H 1 LIG1 0.0301 18 H -0.9463 -0.1822 0.2972 H 1 LIG1 0.0301 19 H 1.9174 2.0647 2.3010 H 1 LIG1 0.0271 20 H 3.3868 2.0283 1.3558 H 1 LIG1 0.0271 21 H -0.4494 2.0811 -0.6274 H 1 LIG1 0.0271 22 H -0.3704 2.0981 1.1178 H 1 LIG1 0.0271 23 H 1.6010 3.2732 0.1431 H 1 LIG1 0.0301 24 H 0.6809 -1.4762 -1.0430 H 1 LIG1 0.0274 25 H 0.1599 -0.0576 -1.9133 H 1 LIG1 0.0274 26 H 4.0226 -0.1008 0.0570 H 1 LIG1 0.0274 27 H 2.9822 -1.4983 0.1480 H 1 LIG1 0.0274 28 H 1.7091 2.0566 -1.9930 H 1 LIG1 0.0274 29 H 3.2629 2.0083 -1.2032 H 1 LIG1 0.0274 30 H 2.7710 -0.2155 -4.4719 H 1 LIG1 0.1185 31 H 2.2378 1.0695 -3.6417 H 1 LIG1 0.1185 32 H 3.5273 -2.2340 -3.5255 H 1 LIG1 0.0245 33 H 3.6121 -2.4044 -1.7900 H 1 LIG1 0.0245 34 H 2.0490 -2.4467 -2.6040 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.4295 1.3994 1.3370 C.3 1 LIG1 -0.0473 2 C 1.7907 2.0517 0.0935 C.3 1 LIG1 -0.0400 3 C 2.0457 -0.0941 1.3791 C.3 1 LIG1 -0.0400 4 C 0.2559 1.9158 0.1699 C.3 1 LIG1 -0.0473 5 C 0.5134 -0.2345 1.4642 C.3 1 LIG1 -0.0473 6 C -0.1198 0.4204 0.2212 C.3 1 LIG1 -0.0400 7 C 2.5617 -0.7941 0.1034 C.3 1 LIG1 -0.0431 8 C 1.9428 -0.1549 -1.1733 C.3 1 LIG1 -0.0136 9 C 2.3133 1.3564 -1.1830 C.3 1 LIG1 -0.0431 10 C 0.3953 -0.2836 -1.0515 C.3 1 LIG1 -0.0431 11 C 2.4420 -0.9041 -2.4502 C.3 1 LIG1 0.0077 12 N 1.8377 -0.3567 -3.6534 N.3 1 LIG1 -0.3270 13 C 3.9669 -0.9166 -2.6710 C.3 1 LIG1 -0.0494 14 H 2.1122 -1.9415 -2.3820 H 1 LIG1 0.0461 15 H 3.5141 1.5111 1.3078 H 1 LIG1 0.0271 16 H 2.0920 1.9026 2.2440 H 1 LIG1 0.0271 17 H 2.0581 3.1084 0.0632 H 1 LIG1 0.0301 18 H 2.4994 -0.5588 2.2550 H 1 LIG1 0.0301 19 H -0.1260 2.4320 1.0515 H 1 LIG1 0.0271 20 H -0.2094 2.3938 -0.6931 H 1 LIG1 0.0271 21 H 0.2319 -1.2866 1.5232 H 1 LIG1 0.0271 22 H 0.1391 0.2372 2.3737 H 1 LIG1 0.0271 23 H -1.2045 0.3222 0.2749 H 1 LIG1 0.0301 24 H 3.6487 -0.7200 0.0866 H 1 LIG1 0.0274 25 H 2.3284 -1.8590 0.1444 H 1 LIG1 0.0274 26 H 1.8954 1.8494 -2.0614 H 1 LIG1 0.0274 27 H 3.3934 1.4884 -1.2448 H 1 LIG1 0.0274 28 H 0.1041 -1.3348 -1.0352 H 1 LIG1 0.0274 29 H -0.1007 0.1549 -1.9179 H 1 LIG1 0.0274 30 H 2.1055 -0.9113 -4.4538 H 1 LIG1 0.1185 31 H 0.8317 -0.4140 -3.5849 H 1 LIG1 0.1185 32 H 4.2223 -1.4595 -3.5817 H 1 LIG1 0.0245 33 H 4.3757 0.0888 -2.7702 H 1 LIG1 0.0245 34 H 4.4923 -1.4149 -1.8574 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7837 -0.2768 1.3223 C.3 1 LIG1 -0.0473 2 C 2.2792 0.1319 1.3571 C.3 1 LIG1 -0.0400 3 C -0.0417 0.2440 0.0796 C.3 1 LIG1 -0.0400 4 C 2.4018 1.6591 1.3894 C.3 1 LIG1 -0.0473 5 C 0.1296 1.7870 0.3600 C.3 1 LIG1 -0.0473 6 C 1.6176 2.2012 0.1901 C.3 1 LIG1 -0.0400 7 C 0.7838 -0.5092 -1.0364 C.3 1 LIG1 -0.0431 8 C 2.2383 0.0634 -1.1546 C.3 1 LIG1 -0.0136 9 C 2.9923 -0.4099 0.1105 C.3 1 LIG1 -0.0431 10 C 2.2303 1.6344 -1.1236 C.3 1 LIG1 -0.0431 11 C 2.9756 -0.4454 -2.4338 C.3 1 LIG1 0.0077 12 N 2.3538 0.0744 -3.6403 N.3 1 LIG1 -0.3270 13 C 3.0704 -1.9754 -2.5880 C.3 1 LIG1 -0.0494 14 H 3.9925 -0.0511 -2.4171 H 1 LIG1 0.0461 15 H 0.7134 -1.3638 1.3853 H 1 LIG1 0.0271 16 H 0.3070 0.0542 2.2463 H 1 LIG1 0.0271 17 H 2.7519 -0.2825 2.2482 H 1 LIG1 0.0301 18 H -0.0622 0.7975 -0.8473 H 1 LIG1 0.0301 19 H 2.0008 2.0560 2.3229 H 1 LIG1 0.0271 20 H 3.4471 1.9674 1.3434 H 1 LIG1 0.0271 21 H -0.5077 2.4616 -0.2342 H 1 LIG1 0.0271 22 H -0.2004 2.0262 1.3726 H 1 LIG1 0.0271 23 H 1.6878 3.2894 0.1857 H 1 LIG1 0.0301 24 H 0.8323 -1.5734 -0.7998 H 1 LIG1 0.0274 25 H 0.3051 -0.5470 -2.0280 H 1 LIG1 0.0274 26 H 4.0314 -0.0780 0.0911 H 1 LIG1 0.0274 27 H 3.0195 -1.4977 0.1694 H 1 LIG1 0.0274 28 H 1.6721 2.0345 -1.9706 H 1 LIG1 0.0274 29 H 3.2491 2.0086 -1.2332 H 1 LIG1 0.0274 30 H 2.8964 -0.1952 -4.4484 H 1 LIG1 0.1185 31 H 2.3541 1.0840 -3.6151 H 1 LIG1 0.1185 32 H 3.5968 -2.2418 -3.5052 H 1 LIG1 0.0245 33 H 3.6233 -2.4335 -1.7691 H 1 LIG1 0.0245 34 H 2.0867 -2.4432 -2.6322 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.2573 1.6805 1.1111 C.3 1 LIG1 -0.0473 2 C 1.3103 2.1370 -0.0290 C.3 1 LIG1 -0.0400 3 C 2.4068 0.1185 1.2975 C.3 1 LIG1 -0.0400 4 C -0.1061 1.6104 0.2257 C.3 1 LIG1 -0.0473 5 C 0.8972 -0.1854 1.6404 C.3 1 LIG1 -0.0473 6 C 0.0008 0.0923 0.4020 C.3 1 LIG1 -0.0400 7 C 3.0293 -0.1929 -0.1201 C.3 1 LIG1 -0.0431 8 C 1.9926 0.0604 -1.2695 C.3 1 LIG1 -0.0136 9 C 1.8172 1.5950 -1.3719 C.3 1 LIG1 -0.0431 10 C 0.5916 -0.5388 -0.8931 C.3 1 LIG1 -0.0431 11 C 2.4696 -0.5020 -2.6469 C.3 1 LIG1 0.0077 12 N 3.7776 0.0204 -3.0061 N.3 1 LIG1 -0.3270 13 C 2.5372 -2.0374 -2.7606 C.3 1 LIG1 -0.0494 14 H 1.7747 -0.1528 -3.4116 H 1 LIG1 0.0461 15 H 3.2389 2.1310 0.9556 H 1 LIG1 0.0271 16 H 1.9246 2.1330 2.0466 H 1 LIG1 0.0271 17 H 1.2837 3.2265 -0.0698 H 1 LIG1 0.0301 18 H 2.1430 -0.8786 0.9785 H 1 LIG1 0.0301 19 H -0.5322 2.0726 1.1171 H 1 LIG1 0.0271 20 H -0.7704 1.8608 -0.6024 H 1 LIG1 0.0271 21 H 0.6810 -1.1935 2.0295 H 1 LIG1 0.0271 22 H 0.5663 0.4354 2.4751 H 1 LIG1 0.0271 23 H -0.9952 -0.3127 0.5836 H 1 LIG1 0.0301 24 H 3.9060 0.4373 -0.2802 H 1 LIG1 0.0274 25 H 3.4829 -1.1905 -0.2217 H 1 LIG1 0.0274 26 H 1.1222 1.8542 -2.1720 H 1 LIG1 0.0274 27 H 2.7610 2.0821 -1.6192 H 1 LIG1 0.0274 28 H 0.6606 -1.6173 -0.7513 H 1 LIG1 0.0274 29 H -0.1066 -0.3868 -1.7173 H 1 LIG1 0.0274 30 H 4.0249 -0.2858 -3.9362 H 1 LIG1 0.1185 31 H 3.7453 1.0295 -3.0326 H 1 LIG1 0.1185 32 H 2.8877 -2.3380 -3.7486 H 1 LIG1 0.0245 33 H 3.2148 -2.4786 -2.0304 H 1 LIG1 0.0245 34 H 1.5579 -2.4960 -2.6286 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8922 -0.4340 1.4655 C.3 1 LIG1 -0.0473 2 C 2.3191 0.1185 1.3589 C.3 1 LIG1 -0.0400 3 C 0.0973 0.1194 0.2768 C.3 1 LIG1 -0.0400 4 C 2.2785 1.6649 1.2750 C.3 1 LIG1 -0.0473 5 C 0.0757 1.6683 0.3964 C.3 1 LIG1 -0.0473 6 C 1.4936 2.2604 0.0417 C.3 1 LIG1 -0.0400 7 C 0.7566 -0.3551 -1.0524 C.3 1 LIG1 -0.0431 8 C 2.2629 0.0773 -1.1544 C.3 1 LIG1 -0.0136 9 C 2.9898 -0.4564 0.1033 C.3 1 LIG1 -0.0431 10 C 2.4074 1.6395 -1.0856 C.3 1 LIG1 -0.0431 11 C 2.9541 -0.4624 -2.4481 C.3 1 LIG1 0.0077 12 N 2.2655 0.0013 -3.6413 N.3 1 LIG1 -0.3270 13 C 3.0749 -1.9944 -2.5633 C.3 1 LIG1 -0.0494 14 H 3.9637 -0.0513 -2.4885 H 1 LIG1 0.0461 15 H 0.8946 -1.5247 1.4581 H 1 LIG1 0.0271 16 H 0.4346 -0.1313 2.4083 H 1 LIG1 0.0271 17 H 2.8865 -0.1860 2.2390 H 1 LIG1 0.0301 18 H -0.9248 -0.2569 0.3304 H 1 LIG1 0.0301 19 H 1.8599 2.0572 2.2032 H 1 LIG1 0.0271 20 H 3.3007 2.0466 1.2855 H 1 LIG1 0.0271 21 H -0.7744 2.0680 -0.1795 H 1 LIG1 0.0271 22 H -0.2084 1.9503 1.4119 H 1 LIG1 0.0271 23 H 0.9236 2.0882 -0.8591 H 1 LIG1 0.0301 24 H 0.6721 -1.4399 -1.1117 H 1 LIG1 0.0274 25 H 0.1875 0.0357 -1.8965 H 1 LIG1 0.0274 26 H 4.0455 -0.1822 0.0828 H 1 LIG1 0.0274 27 H 2.9568 -1.5446 0.1521 H 1 LIG1 0.0274 28 H 2.2772 2.0916 -2.0814 H 1 LIG1 0.0274 29 H 3.4531 1.8924 -0.9000 H 1 LIG1 0.0274 30 H 2.7758 -0.2854 -4.4644 H 1 LIG1 0.1185 31 H 2.2426 1.0109 -3.6519 H 1 LIG1 0.1185 32 H 3.5524 -2.2764 -3.5025 H 1 LIG1 0.0245 33 H 3.6894 -2.4150 -1.7684 H 1 LIG1 0.0245 34 H 2.1035 -2.4875 -2.5352 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.5224 1.5587 1.2230 C.3 1 LIG1 -0.0473 2 C 1.7421 2.0665 0.0041 C.3 1 LIG1 -0.0400 3 C 2.1850 0.0729 1.3952 C.3 1 LIG1 -0.0400 4 C 0.2330 1.7557 0.1811 C.3 1 LIG1 -0.0473 5 C 0.6607 -0.0435 1.6653 C.3 1 LIG1 -0.0473 6 C -0.1428 0.2286 0.3376 C.3 1 LIG1 -0.0400 7 C 2.6137 -0.7023 0.1141 C.3 1 LIG1 -0.0431 8 C 1.9442 -0.1310 -1.1856 C.3 1 LIG1 -0.0136 9 C 2.2737 1.3786 -1.2619 C.3 1 LIG1 -0.0431 10 C 0.3835 -0.2451 -1.0731 C.3 1 LIG1 -0.0431 11 C 2.4438 -0.9115 -2.4446 C.3 1 LIG1 0.0077 12 N 1.7851 -0.4412 -3.6522 N.3 1 LIG1 -0.3270 13 C 3.9615 -0.8733 -2.7092 C.3 1 LIG1 -0.0494 14 H 2.1598 -1.9578 -2.3249 H 1 LIG1 0.0461 15 H 3.5952 1.7013 1.0859 H 1 LIG1 0.0271 16 H 2.2462 2.1217 2.1155 H 1 LIG1 0.0271 17 H 1.8860 3.1435 -0.0883 H 1 LIG1 0.0301 18 H 2.7305 -0.3153 2.2561 H 1 LIG1 0.0301 19 H -0.1422 2.3159 1.0390 H 1 LIG1 0.0271 20 H -0.3167 2.1902 -0.6553 H 1 LIG1 0.0271 21 H 0.4505 -0.9984 2.1735 H 1 LIG1 0.0271 22 H 0.3716 0.6726 2.4368 H 1 LIG1 0.0271 23 H 0.1741 -0.8025 0.3767 H 1 LIG1 0.0301 24 H 3.6988 -0.6422 0.0400 H 1 LIG1 0.0274 25 H 2.3782 -1.7616 0.2246 H 1 LIG1 0.0274 26 H 1.8198 1.8323 -2.1437 H 1 LIG1 0.0274 27 H 3.3470 1.5472 -1.3489 H 1 LIG1 0.0274 28 H 0.0613 -1.2523 -1.3856 H 1 LIG1 0.0274 29 H -0.0817 0.3623 -1.8516 H 1 LIG1 0.0274 30 H 2.0539 -1.0186 -4.4361 H 1 LIG1 0.1185 31 H 0.7844 -0.5352 -3.5529 H 1 LIG1 0.1185 32 H 4.3268 0.1421 -2.8619 H 1 LIG1 0.0245 33 H 4.5301 -1.3169 -1.8933 H 1 LIG1 0.0245 34 H 4.2127 -1.4431 -3.6046 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7976 -0.3673 1.3952 C.3 1 LIG1 -0.0473 2 C 2.2826 0.0502 1.3902 C.3 1 LIG1 -0.0400 3 C 0.1077 0.2000 0.1375 C.3 1 LIG1 -0.0400 4 C 2.3902 1.5874 1.4033 C.3 1 LIG1 -0.0473 5 C 0.2105 1.7392 0.1417 C.3 1 LIG1 -0.0473 6 C 1.6978 2.1490 0.1463 C.3 1 LIG1 -0.0400 7 C 0.7902 -0.3651 -1.1278 C.3 1 LIG1 -0.0431 8 C 2.2928 0.0379 -1.1650 C.3 1 LIG1 -0.0136 9 C 2.9698 -0.5082 0.1254 C.3 1 LIG1 -0.0431 10 C 2.3889 1.5918 -1.1157 C.3 1 LIG1 -0.0431 11 C 3.0287 -0.5026 -2.4327 C.3 1 LIG1 0.0077 12 N 2.4452 0.0343 -3.6507 N.3 1 LIG1 -0.3270 13 C 3.0713 -2.0353 -2.5847 C.3 1 LIG1 -0.0494 14 H 4.0596 -0.1477 -2.4001 H 1 LIG1 0.0461 15 H 0.7097 -1.4543 1.4172 H 1 LIG1 0.0271 16 H 0.3042 0.0002 2.2959 H 1 LIG1 0.0271 17 H 2.7739 -0.3531 2.2763 H 1 LIG1 0.0301 18 H -0.9432 -0.0913 0.1403 H 1 LIG1 0.0301 19 H 1.9275 1.9925 2.3042 H 1 LIG1 0.0271 20 H 3.4367 1.8939 1.4286 H 1 LIG1 0.0271 21 H -0.2941 2.1543 -0.7317 H 1 LIG1 0.0271 22 H -0.2973 2.1497 1.0154 H 1 LIG1 0.0271 23 H 1.7727 3.2369 0.1490 H 1 LIG1 0.0301 24 H 0.6814 -1.4495 -1.1382 H 1 LIG1 0.0274 25 H 0.2715 0.0017 -2.0141 H 1 LIG1 0.0274 26 H 4.0297 -0.2504 0.1346 H 1 LIG1 0.0274 27 H 2.9198 -1.5962 0.1592 H 1 LIG1 0.0274 28 H 1.9231 2.0383 -1.9946 H 1 LIG1 0.0274 29 H 3.4335 1.9060 -1.1335 H 1 LIG1 0.0274 30 H 2.9904 -0.2576 -4.4491 H 1 LIG1 0.1185 31 H 2.4811 1.0434 -3.6289 H 1 LIG1 0.1185 32 H 2.0736 -2.4698 -2.6452 H 1 LIG1 0.0245 33 H 3.6024 -2.3202 -3.4936 H 1 LIG1 0.0245 34 H 3.5965 -2.5123 -1.7583 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.4692 -0.9284 1.3537 C.3 1 LIG1 -0.0473 2 C 1.1006 -0.2412 1.5386 C.3 1 LIG1 -0.0400 3 C 3.5677 0.1499 1.2520 C.3 1 LIG1 -0.0400 4 C 0.8145 0.6738 0.3299 C.3 1 LIG1 -0.0473 5 C 3.2906 1.0611 0.0405 C.3 1 LIG1 -0.0473 6 C 1.9217 1.7433 0.2291 C.3 1 LIG1 -0.0400 7 C 3.5814 0.9937 2.5447 C.3 1 LIG1 -0.0431 8 C 2.2110 1.6963 2.7677 C.3 1 LIG1 -0.0136 9 C 1.1117 0.5966 2.8363 C.3 1 LIG1 -0.0431 10 C 1.9401 2.5885 1.5199 C.3 1 LIG1 -0.0431 11 C 2.2604 2.5800 4.0551 C.3 1 LIG1 0.0077 12 N 1.0068 3.2865 4.2587 N.3 1 LIG1 -0.3270 13 C 2.5842 1.8398 5.3670 C.3 1 LIG1 -0.0494 14 H 3.0259 3.3435 3.9111 H 1 LIG1 0.0461 15 H 2.6724 -1.5984 2.1901 H 1 LIG1 0.0271 16 H 2.4634 -1.5485 0.4564 H 1 LIG1 0.0271 17 H 0.3220 -1.0016 1.6074 H 1 LIG1 0.0301 18 H 4.5370 -0.3333 1.1253 H 1 LIG1 0.0301 19 H 0.7724 0.0858 -0.5878 H 1 LIG1 0.0271 20 H -0.1618 1.1482 0.4371 H 1 LIG1 0.0271 21 H 4.0772 1.8103 -0.0578 H 1 LIG1 0.0271 22 H 3.3007 0.4793 -0.8821 H 1 LIG1 0.0271 23 H 1.7213 2.3914 -0.6246 H 1 LIG1 0.0301 24 H 3.8218 0.3376 3.3809 H 1 LIG1 0.0274 25 H 4.3820 1.7331 2.4964 H 1 LIG1 0.0274 26 H 0.1280 1.0425 2.9860 H 1 LIG1 0.0274 27 H 1.2799 -0.0646 3.6862 H 1 LIG1 0.0274 28 H 0.9853 3.1068 1.6113 H 1 LIG1 0.0274 29 H 2.7006 3.3666 1.4404 H 1 LIG1 0.0274 30 H 0.7719 3.8036 3.4237 H 1 LIG1 0.1185 31 H 0.2624 2.6186 4.3987 H 1 LIG1 0.1185 32 H 2.5917 2.5328 6.2093 H 1 LIG1 0.0245 33 H 1.8530 1.0645 5.5945 H 1 LIG1 0.0245 34 H 3.5694 1.3762 5.3403 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE OFLOXACIN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.2298 -2.5004 1.1582 F 1 LIG1 -0.2034 2 O 0.7622 1.3054 1.0153 O.3 1 LIG1 -0.4859 3 O 1.1854 -3.7755 -2.3769 O.2 1 LIG1 -0.2863 4 O 4.7464 -1.7876 -3.7574 O.3 1 LIG1 -0.4770 5 O 3.5981 -3.7258 -3.8718 O.2 1 LIG1 -0.2449 6 N -1.5096 0.0992 2.1041 N.pl3 1 LIG1 -0.3224 7 N 2.1677 -0.0245 -1.1048 N.ar 1 LIG1 -0.3367 8 N -4.1811 0.7032 2.9321 N.3 1 LIG1 -0.3024 9 C -2.1042 -0.5950 3.2420 C.3 1 LIG1 0.0252 10 C -2.1099 1.3927 1.7941 C.3 1 LIG1 0.0252 11 C 2.2139 1.4300 -0.8785 C.3 1 LIG1 0.0658 12 C -0.7735 -0.5731 1.1051 C.ar 1 LIG1 0.1098 13 C 1.0461 -0.6500 -0.4666 C.ar 1 LIG1 0.0974 14 C 0.3658 0.0700 0.5520 C.ar 1 LIG1 0.1684 15 C -3.6427 -0.6470 3.1156 C.3 1 LIG1 0.0144 16 C -3.6418 1.2613 1.6895 C.3 1 LIG1 0.0144 17 C 2.0562 1.7136 0.6167 C.3 1 LIG1 0.1101 18 C 0.7358 -1.9456 -0.9375 C.ar 1 LIG1 0.0524 19 C -1.1420 -1.8686 0.6576 C.ar 1 LIG1 0.1487 20 C 2.9831 -0.7200 -1.9988 C.ar 1 LIG1 0.0233 21 C -0.3952 -2.5327 -0.3332 C.ar 1 LIG1 -0.0116 22 C 3.4735 2.1315 -1.4233 C.3 1 LIG1 -0.0410 23 C 1.5310 -2.6641 -1.9727 C.ar 1 LIG1 0.2036 24 C -5.6329 0.6376 2.8446 C.3 1 LIG1 -0.0126 25 C 2.7562 -1.9736 -2.4615 C.ar 1 LIG1 0.1220 26 C 3.6983 -2.5918 -3.4068 C.2 1 LIG1 0.3420 27 H -1.6898 -1.5974 3.3507 H 1 LIG1 0.0476 28 H -1.8303 -0.0544 4.1487 H 1 LIG1 0.0476 29 H -1.8431 2.1017 2.5786 H 1 LIG1 0.0476 30 H -1.7194 1.7945 0.8591 H 1 LIG1 0.0476 31 H 1.3597 1.8647 -1.4004 H 1 LIG1 0.0559 32 H -4.0651 -1.0890 4.0187 H 1 LIG1 0.0442 33 H -3.9437 -1.2818 2.2819 H 1 LIG1 0.0442 34 H -3.9110 0.6299 0.8410 H 1 LIG1 0.0442 35 H -4.0785 2.2443 1.5097 H 1 LIG1 0.0442 36 H 2.1538 2.7795 0.8244 H 1 LIG1 0.0717 37 H 2.8157 1.1962 1.2051 H 1 LIG1 0.0717 38 H 3.8605 -0.1673 -2.2910 H 1 LIG1 0.0819 39 H -0.7119 -3.5208 -0.6344 H 1 LIG1 0.0654 40 H 3.4488 3.1989 -1.2027 H 1 LIG1 0.0251 41 H 4.3829 1.7267 -0.9777 H 1 LIG1 0.0251 42 H 3.5485 2.0377 -2.5070 H 1 LIG1 0.0251 43 H -6.0529 1.6349 2.7097 H 1 LIG1 0.0391 44 H -5.9555 0.0150 2.0087 H 1 LIG1 0.0391 45 H -6.0526 0.2228 3.7617 H 1 LIG1 0.0391 46 H 5.3313 -2.2129 -4.3653 H 1 LIG1 0.2954 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 1 6 4 46 1 7 5 26 2 8 6 9 1 9 6 10 1 10 6 12 1 11 7 11 1 12 7 13 ar 13 7 20 ar 14 8 15 1 15 8 16 1 16 8 24 1 17 9 15 1 18 9 27 1 19 9 28 1 20 10 16 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 22 1 25 11 31 1 26 12 14 ar 27 12 19 ar 28 13 14 ar 29 13 18 ar 30 15 32 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 18 21 ar 37 18 23 ar 38 19 21 ar 39 20 25 ar 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 25 ar 46 24 43 1 47 24 44 1 48 24 45 1 49 25 26 1 @MOLECULE OFLOXACIN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.0962 -2.5267 1.3495 F 1 LIG1 -0.2034 2 O 0.6164 1.4468 0.7944 O.3 1 LIG1 -0.4859 3 O 1.3620 -3.8932 -2.1104 O.2 1 LIG1 -0.2863 4 O 4.4329 -1.6399 -4.1184 O.3 1 LIG1 -0.4770 5 O 3.3432 -3.6151 -4.1252 O.2 1 LIG1 -0.2449 6 N -1.5406 0.1856 2.0468 N.pl3 1 LIG1 -0.3224 7 N 2.2160 -0.0430 -1.0641 N.ar 1 LIG1 -0.3367 8 N -4.2352 0.6787 2.8723 N.3 1 LIG1 -0.3024 9 C -2.0657 -0.4350 3.2591 C.3 1 LIG1 0.0252 10 C -2.2383 1.3955 1.6239 C.3 1 LIG1 0.0252 11 C 2.6933 1.1514 -0.3469 C.3 1 LIG1 0.0658 12 C -0.7646 -0.5259 1.1074 C.ar 1 LIG1 0.1098 13 C 1.0693 -0.6409 -0.4446 C.ar 1 LIG1 0.0974 14 C 0.3221 0.1386 0.4790 C.ar 1 LIG1 0.1684 15 C -3.5984 -0.6058 3.1742 C.3 1 LIG1 0.0144 16 C -3.7580 1.1466 1.5686 C.3 1 LIG1 0.0144 17 C 1.5143 2.0912 -0.0875 C.3 1 LIG1 0.1101 18 C 0.8117 -1.9765 -0.8271 C.ar 1 LIG1 0.0524 19 C -1.0538 -1.8763 0.7808 C.ar 1 LIG1 0.1487 20 C 2.9029 -0.6784 -2.0996 C.ar 1 LIG1 0.0233 21 C -0.2842 -2.5728 -0.1694 C.ar 1 LIG1 -0.0116 22 C 3.8367 1.9130 -1.0457 C.3 1 LIG1 -0.0410 23 C 1.6059 -2.7139 -1.8498 C.ar 1 LIG1 0.2036 24 C -5.6798 0.5037 2.8260 C.3 1 LIG1 -0.0126 25 C 2.6775 -1.9414 -2.5366 C.ar 1 LIG1 0.1220 26 C 3.4782 -2.4931 -3.6400 C.2 1 LIG1 0.3420 27 H -1.5797 -1.3916 3.4517 H 1 LIG1 0.0476 28 H -1.8158 0.2078 4.1038 H 1 LIG1 0.0476 29 H -2.0108 2.1973 2.3273 H 1 LIG1 0.0476 30 H -1.8933 1.7269 0.6444 H 1 LIG1 0.0476 31 H 3.0800 0.8153 0.6167 H 1 LIG1 0.0559 32 H -3.9733 -0.9845 4.1257 H 1 LIG1 0.0442 33 H -3.8670 -1.3395 2.4138 H 1 LIG1 0.0442 34 H -3.9945 0.4162 0.7929 H 1 LIG1 0.0442 35 H -4.2677 2.0735 1.3031 H 1 LIG1 0.0442 36 H 1.0068 2.3635 -1.0144 H 1 LIG1 0.0717 37 H 1.8481 3.0155 0.3847 H 1 LIG1 0.0717 38 H 3.6460 -0.0508 -2.5632 H 1 LIG1 0.0819 39 H -0.5555 -3.5937 -0.3968 H 1 LIG1 0.0654 40 H 4.1241 2.7936 -0.4707 H 1 LIG1 0.0251 41 H 4.7307 1.2962 -1.1412 H 1 LIG1 0.0251 42 H 3.5438 2.2530 -2.0397 H 1 LIG1 0.0251 43 H -6.1724 1.4510 2.6041 H 1 LIG1 0.0391 44 H -5.9707 -0.2198 2.0629 H 1 LIG1 0.0391 45 H -6.0533 0.1538 3.7889 H 1 LIG1 0.0391 46 H 4.9296 -2.0241 -4.8244 H 1 LIG1 0.2954 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 1 6 4 46 1 7 5 26 2 8 6 9 1 9 6 10 1 10 6 12 1 11 7 11 1 12 7 13 ar 13 7 20 ar 14 8 15 1 15 8 16 1 16 8 24 1 17 9 15 1 18 9 27 1 19 9 28 1 20 10 16 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 22 1 25 11 31 1 26 12 14 ar 27 12 19 ar 28 13 14 ar 29 13 18 ar 30 15 32 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 18 21 ar 37 18 23 ar 38 19 21 ar 39 20 25 ar 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 25 ar 46 24 43 1 47 24 44 1 48 24 45 1 49 25 26 1 @MOLECULE IFOSFAMIDE 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.7503 6.2700 -1.7373 Cl 1 LIG1 -0.1241 2 CL 0.0885 2.8152 5.1260 Cl 1 LIG1 -0.1241 3 P 0.7142 1.8042 -0.1563 P.3 1 LIG1 0.3458 4 O 0.3776 0.2176 -0.0511 O.3 1 LIG1 -0.3053 5 O 2.1636 2.1465 -0.1292 O.2 1 LIG1 -0.2542 6 N -0.1319 2.2478 -1.5807 N.3 1 LIG1 -0.2178 7 N -0.2221 2.4231 1.1240 N.3 1 LIG1 -0.2314 8 C 0.1270 1.3564 -2.7152 C.3 1 LIG1 0.0105 9 C -0.1991 -0.1043 -2.3600 C.3 1 LIG1 -0.0156 10 C 0.6236 -0.6158 -1.1671 C.3 1 LIG1 0.0584 11 C -0.0854 3.6496 -2.0223 C.3 1 LIG1 0.0218 12 C 0.2433 2.1950 2.4832 C.3 1 LIG1 0.0188 13 C -0.6527 4.6498 -1.0041 C.3 1 LIG1 0.0358 14 C -0.4938 3.1074 3.4682 C.3 1 LIG1 0.0356 15 H -0.4720 1.6491 -3.5783 H 1 LIG1 0.0432 16 H 1.1711 1.4349 -3.0217 H 1 LIG1 0.0432 17 H -1.2623 -0.1956 -2.1342 H 1 LIG1 0.0300 18 H -0.0143 -0.7391 -3.2270 H 1 LIG1 0.0300 19 H 1.6895 -0.6141 -1.3990 H 1 LIG1 0.0565 20 H 0.3452 -1.6401 -0.9192 H 1 LIG1 0.0565 21 H 0.9415 3.9280 -2.2630 H 1 LIG1 0.0443 22 H -0.6512 3.7596 -2.9482 H 1 LIG1 0.0443 23 H -1.2300 2.3002 1.0571 H 1 LIG1 0.1326 24 H 0.0872 1.1513 2.7577 H 1 LIG1 0.0441 25 H 1.3164 2.3792 2.5483 H 1 LIG1 0.0441 26 H -1.6572 4.3711 -0.6848 H 1 LIG1 0.0442 27 H -0.0183 4.7396 -0.1227 H 1 LIG1 0.0442 28 H -0.3254 4.1600 3.2381 H 1 LIG1 0.0442 29 H -1.5685 2.9234 3.4572 H 1 LIG1 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 8 1 9 6 11 1 10 7 12 1 11 7 23 1 12 8 9 1 13 8 15 1 14 8 16 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 19 1 19 10 20 1 20 11 13 1 21 11 21 1 22 11 22 1 23 12 14 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE IFOSFAMIDE 29 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.5124 5.9506 -2.0241 Cl 1 LIG1 -0.1241 2 CL -0.2417 2.5809 5.2659 Cl 1 LIG1 -0.1241 3 P -0.3372 1.5782 -0.0533 P.3 1 LIG1 0.3458 4 O 0.6300 0.2702 -0.0032 O.3 1 LIG1 -0.3053 5 O -1.7992 1.2924 -0.0735 O.2 1 LIG1 -0.2542 6 N 0.3008 2.3684 -1.4266 N.3 1 LIG1 -0.2178 7 N 0.2318 2.4977 1.2610 N.3 1 LIG1 -0.2314 8 C 0.3783 1.6058 -2.6781 C.3 1 LIG1 0.0105 9 C 0.2472 0.0837 -2.4453 C.3 1 LIG1 -0.0156 10 C 1.0135 -0.4081 -1.1975 C.3 1 LIG1 0.0584 11 C 0.1139 3.8078 -1.6215 C.3 1 LIG1 0.0218 12 C -0.1042 2.0481 2.6031 C.3 1 LIG1 0.0188 13 C -1.3683 4.2021 -1.7183 C.3 1 LIG1 0.0358 14 C 0.1742 3.1500 3.6300 C.3 1 LIG1 0.0356 15 H -0.3883 1.9326 -3.3814 H 1 LIG1 0.0432 16 H 1.3374 1.8073 -3.1560 H 1 LIG1 0.0432 17 H -0.8073 -0.1750 -2.3384 H 1 LIG1 0.0300 18 H 0.5937 -0.4519 -3.3296 H 1 LIG1 0.0300 19 H 2.0851 -0.2664 -1.3408 H 1 LIG1 0.0565 20 H 0.8529 -1.4772 -1.0575 H 1 LIG1 0.0565 21 H 0.5797 4.3539 -0.8009 H 1 LIG1 0.0443 22 H 0.6323 4.1315 -2.5249 H 1 LIG1 0.0443 23 H 1.1952 2.8217 1.2134 H 1 LIG1 0.1326 24 H -1.1555 1.7617 2.6506 H 1 LIG1 0.0441 25 H 0.4746 1.1576 2.8507 H 1 LIG1 0.0441 26 H -1.8710 3.6814 -2.5337 H 1 LIG1 0.0442 27 H -1.9076 3.9881 -0.7954 H 1 LIG1 0.0442 28 H 1.2266 3.4352 3.6360 H 1 LIG1 0.0442 29 H -0.4200 4.0418 3.4279 H 1 LIG1 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 8 1 9 6 11 1 10 7 12 1 11 7 23 1 12 8 9 1 13 8 15 1 14 8 16 1 15 9 10 1 16 9 17 1 17 9 18 1 18 10 19 1 19 10 20 1 20 11 13 1 21 11 21 1 22 11 22 1 23 12 14 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE AMLODIPINE 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.3818 -3.3513 -3.5319 Cl 1 LIG1 -0.0832 2 O 0.0336 1.6595 0.0260 O.3 1 LIG1 -0.3727 3 O -0.6031 -1.6997 -2.3925 O.3 1 LIG1 -0.4616 4 O -6.3593 -1.9065 0.4156 O.3 1 LIG1 -0.4646 5 O 0.6955 -1.2406 -0.5892 O.2 1 LIG1 -0.2452 6 O -5.7692 -1.9570 -1.7783 O.2 1 LIG1 -0.2452 7 N -2.9046 0.4099 1.1483 N.pl3 1 LIG1 -0.3187 8 N 2.9429 3.9269 -0.3900 N.3 1 LIG1 -0.3279 9 C -2.9725 -1.6023 -0.9153 C.3 1 LIG1 0.0521 10 C -1.6890 -0.8765 -0.4601 C.2 1 LIG1 0.0677 11 C -4.2178 -1.0803 -0.1765 C.2 1 LIG1 0.0652 12 C -1.7184 0.0625 0.5214 C.2 1 LIG1 0.0448 13 C -4.1277 -0.1318 0.7909 C.2 1 LIG1 0.0157 14 C -2.8480 -3.1311 -0.8318 C.ar 1 LIG1 -0.0168 15 C -0.5249 0.8513 1.0491 C.3 1 LIG1 0.0861 16 C -0.4119 -1.2686 -1.1296 C.2 1 LIG1 0.3376 17 C -5.2896 0.4941 1.5517 C.3 1 LIG1 -0.0260 18 C -5.5122 -1.6799 -0.6058 C.2 1 LIG1 0.3373 19 C -3.0139 -3.9756 -1.9616 C.ar 1 LIG1 0.0450 20 C -2.5617 -3.7143 0.4237 C.ar 1 LIG1 -0.0563 21 C -2.8835 -5.3717 -1.8198 C.ar 1 LIG1 -0.0431 22 C -2.4337 -5.1090 0.5579 C.ar 1 LIG1 -0.0614 23 C -2.5934 -5.9392 -0.5655 C.ar 1 LIG1 -0.0604 24 C 1.2014 2.3452 0.4425 C.3 1 LIG1 0.0604 25 C 0.5106 -2.1056 -3.1731 C.3 1 LIG1 0.0900 26 C 1.7310 3.1698 -0.7348 C.3 1 LIG1 0.0167 27 C -7.6260 -2.4908 0.1647 C.3 1 LIG1 0.0820 28 C 0.0295 -2.6387 -4.5243 C.3 1 LIG1 -0.0306 29 H -3.1162 -1.2983 -1.9509 H 1 LIG1 0.0452 30 H -2.8829 1.1274 1.8589 H 1 LIG1 0.1516 31 H 0.2148 0.1630 1.4598 H 1 LIG1 0.0623 32 H -0.8328 1.4940 1.8763 H 1 LIG1 0.0623 33 H -6.0745 0.8132 0.8653 H 1 LIG1 0.0290 34 H -5.7122 -0.2170 2.2617 H 1 LIG1 0.0290 35 H -4.9748 1.3722 2.1173 H 1 LIG1 0.0290 36 H -2.4374 -3.0861 1.2939 H 1 LIG1 0.0621 37 H -3.0088 -6.0131 -2.6798 H 1 LIG1 0.0632 38 H -2.2130 -5.5411 1.5229 H 1 LIG1 0.0618 39 H -2.4957 -7.0102 -0.4656 H 1 LIG1 0.0618 40 H 0.9712 2.9961 1.2876 H 1 LIG1 0.0572 41 H 1.9583 1.6302 0.7692 H 1 LIG1 0.0572 42 H 1.1799 -1.2574 -3.3222 H 1 LIG1 0.0695 43 H 1.0722 -2.8801 -2.6486 H 1 LIG1 0.0695 44 H 1.9392 2.5061 -1.5746 H 1 LIG1 0.0444 45 H 0.9535 3.8560 -1.0717 H 1 LIG1 0.0444 46 H -8.1751 -2.5997 1.0998 H 1 LIG1 0.0661 47 H -8.2165 -1.8657 -0.5062 H 1 LIG1 0.0661 48 H -7.5163 -3.4792 -0.2832 H 1 LIG1 0.0661 49 H 0.8750 -2.9159 -5.1538 H 1 LIG1 0.0262 50 H -0.5926 -3.5243 -4.3966 H 1 LIG1 0.0262 51 H -0.5544 -1.8885 -5.0581 H 1 LIG1 0.0262 52 H 3.2514 4.4864 -1.1840 H 1 LIG1 0.1183 53 H 2.7539 4.5742 0.3741 H 1 LIG1 0.1183 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 7 30 1 13 8 26 1 14 8 52 1 15 8 53 1 16 9 10 1 17 9 11 1 18 9 14 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 13 2 23 11 18 1 24 12 15 1 25 13 17 1 26 14 19 ar 27 14 20 ar 28 15 31 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 23 ar 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 24 41 1 44 25 28 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE AMLODIPINE 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.1575 -1.0751 -2.6826 Cl 1 LIG1 -0.0832 2 O -0.3442 1.4846 -0.7038 O.3 1 LIG1 -0.3727 3 O 0.4229 -1.2676 -0.4483 O.3 1 LIG1 -0.4616 4 O -6.4589 -1.8152 1.4191 O.3 1 LIG1 -0.4646 5 O -0.2408 -2.9860 0.8928 O.2 1 LIG1 -0.2452 6 O -5.7497 -3.3314 -0.1099 O.2 1 LIG1 -0.2452 7 N -3.2171 0.6673 0.4768 N.pl3 1 LIG1 -0.3187 8 N 2.4099 3.5490 -2.0904 N.3 1 LIG1 -0.3279 9 C -3.0139 -2.1967 0.2727 C.3 1 LIG1 0.0521 10 C -1.8031 -1.2527 0.3571 C.2 1 LIG1 0.0677 11 C -4.3504 -1.4392 0.3989 C.2 1 LIG1 0.0652 12 C -1.9558 0.0940 0.4384 C.2 1 LIG1 0.0448 13 C -4.3823 -0.0836 0.5013 C.2 1 LIG1 0.0157 14 C -2.9281 -3.1758 -0.9091 C.ar 1 LIG1 -0.0168 15 C -0.8392 1.1216 0.5741 C.3 1 LIG1 0.0861 16 C -0.4747 -1.9224 0.3162 C.2 1 LIG1 0.3376 17 C -5.6295 0.7850 0.6066 C.3 1 LIG1 -0.0260 18 C -5.5723 -2.2895 0.5231 C.2 1 LIG1 0.3373 19 C -2.9827 -2.7425 -2.2603 C.ar 1 LIG1 0.0450 20 C -2.7759 -4.5553 -0.6386 C.ar 1 LIG1 -0.0563 21 C -2.8881 -3.6831 -3.3054 C.ar 1 LIG1 -0.0431 22 C -2.6819 -5.4890 -1.6871 C.ar 1 LIG1 -0.0614 23 C -2.7383 -5.0529 -3.0225 C.ar 1 LIG1 -0.0604 24 C 0.7731 2.3526 -0.6357 C.3 1 LIG1 0.0604 25 C 1.7159 -1.8072 -0.6810 C.3 1 LIG1 0.0900 26 C 1.2461 2.6514 -2.0616 C.3 1 LIG1 0.0167 27 C -7.6692 -2.5143 1.6556 C.3 1 LIG1 0.0820 28 C 1.6857 -2.7920 -1.8573 C.3 1 LIG1 -0.0306 29 H -2.9602 -2.7931 1.1852 H 1 LIG1 0.0452 30 H -3.2876 1.6725 0.5442 H 1 LIG1 0.1516 31 H -0.0462 0.7296 1.2127 H 1 LIG1 0.0623 32 H -1.2172 2.0156 1.0737 H 1 LIG1 0.0623 33 H -6.3768 0.4785 -0.1260 H 1 LIG1 0.0290 34 H -6.0652 0.7167 1.6034 H 1 LIG1 0.0290 35 H -5.4041 1.8359 0.4202 H 1 LIG1 0.0290 36 H -2.7281 -4.9066 0.3817 H 1 LIG1 0.0621 37 H -2.9294 -3.3515 -4.3325 H 1 LIG1 0.0632 38 H -2.5658 -6.5397 -1.4657 H 1 LIG1 0.0618 39 H -2.6660 -5.7677 -3.8290 H 1 LIG1 0.0618 40 H 0.4983 3.2765 -0.1244 H 1 LIG1 0.0572 41 H 1.5774 1.8829 -0.0669 H 1 LIG1 0.0572 42 H 2.3892 -0.9822 -0.9142 H 1 LIG1 0.0695 43 H 2.1085 -2.2858 0.2174 H 1 LIG1 0.0695 44 H 1.4927 1.7147 -2.5626 H 1 LIG1 0.0444 45 H 0.4262 3.0950 -2.6272 H 1 LIG1 0.0444 46 H -8.2608 -1.9874 2.4041 H 1 LIG1 0.0661 47 H -8.2614 -2.5862 0.7425 H 1 LIG1 0.0661 48 H -7.4712 -3.5213 2.0249 H 1 LIG1 0.0661 49 H 2.6836 -3.1789 -2.0633 H 1 LIG1 0.0262 50 H 1.0362 -3.6424 -1.6477 H 1 LIG1 0.0262 51 H 1.3211 -2.3073 -2.7632 H 1 LIG1 0.0262 52 H 2.6803 3.7507 -3.0521 H 1 LIG1 0.1183 53 H 2.1834 4.4409 -1.6525 H 1 LIG1 0.1183 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 7 30 1 13 8 26 1 14 8 52 1 15 8 53 1 16 9 10 1 17 9 11 1 18 9 14 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 13 2 23 11 18 1 24 12 15 1 25 13 17 1 26 14 19 ar 27 14 20 ar 28 15 31 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 23 ar 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 24 41 1 44 25 28 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE OMEPRAZOLE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7010 -0.1335 -0.1313 S.O 1 LIG1 0.0954 2 O 1.7980 4.2509 3.3705 O.3 1 LIG1 -0.4945 3 O 0.8934 -1.6133 -0.4693 O.2 1 LIG1 -0.2488 4 O -2.3844 3.7920 -5.9344 O.3 1 LIG1 -0.4950 5 N -0.8119 1.4620 -1.7774 N.ar 1 LIG1 -0.3309 6 N 0.9047 0.4452 -2.8627 N.ar 1 LIG1 -0.2200 7 N 3.2595 0.4952 2.2192 N.ar 1 LIG1 -0.2582 8 C 2.3897 0.6346 -0.0328 C.3 1 LIG1 0.0734 9 C 2.5769 1.2603 1.3397 C.ar 1 LIG1 0.0603 10 C 2.0665 2.5436 1.6662 C.ar 1 LIG1 0.0136 11 C 0.2486 0.6396 -1.7201 C.ar 1 LIG1 0.1981 12 C -0.9036 1.8889 -3.0918 C.ar 1 LIG1 0.0704 13 C 2.2748 3.0257 2.9816 C.ar 1 LIG1 0.1290 14 C 0.1831 1.2352 -3.7447 C.ar 1 LIG1 0.0903 15 C 3.0035 2.2309 3.8934 C.ar 1 LIG1 0.0095 16 C 1.3138 3.3827 0.6425 C.3 1 LIG1 -0.0345 17 C -1.7804 2.7455 -3.7802 C.ar 1 LIG1 0.0055 18 C 3.4691 0.9747 3.4607 C.ar 1 LIG1 0.0343 19 C 0.3638 1.4715 -5.1241 C.ar 1 LIG1 -0.0308 20 C -1.5857 2.9730 -5.1661 C.ar 1 LIG1 0.1222 21 C -0.5120 2.3301 -5.8206 C.ar 1 LIG1 -0.0178 22 C 3.2824 2.7060 5.3066 C.3 1 LIG1 -0.0348 23 C 0.4724 4.2027 3.8737 C.3 1 LIG1 0.0788 24 C -3.4721 4.4502 -5.3017 C.3 1 LIG1 0.0788 25 H 3.1355 -0.1438 -0.1990 H 1 LIG1 0.0470 26 H 2.5425 1.3752 -0.8163 H 1 LIG1 0.0470 27 H -1.4098 1.6955 -0.9983 H 1 LIG1 0.1679 28 H 1.8673 3.4515 -0.2934 H 1 LIG1 0.0279 29 H 0.3384 2.9425 0.4387 H 1 LIG1 0.0279 30 H 1.1517 4.4033 0.9877 H 1 LIG1 0.0279 31 H -2.5848 3.2112 -3.2323 H 1 LIG1 0.0675 32 H 4.0253 0.3331 4.1282 H 1 LIG1 0.0833 33 H 1.1773 0.9911 -5.6469 H 1 LIG1 0.0641 34 H -0.3583 2.4990 -6.8765 H 1 LIG1 0.0655 35 H 2.3963 2.5813 5.9289 H 1 LIG1 0.0279 36 H 4.0982 2.1399 5.7572 H 1 LIG1 0.0279 37 H 3.5626 3.7597 5.3118 H 1 LIG1 0.0279 38 H 0.1542 5.2048 4.1606 H 1 LIG1 0.0660 39 H -0.2263 3.8309 3.1232 H 1 LIG1 0.0660 40 H 0.4055 3.5642 4.7554 H 1 LIG1 0.0660 41 H -4.0030 5.0551 -6.0366 H 1 LIG1 0.0660 42 H -4.1841 3.7353 -4.8872 H 1 LIG1 0.0660 43 H -3.1284 5.1186 -4.5112 H 1 LIG1 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 ar 9 5 12 ar 10 5 27 1 11 6 11 ar 12 6 14 ar 13 7 9 ar 14 7 18 ar 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 ar 19 10 13 ar 20 10 16 1 21 12 14 ar 22 12 17 ar 23 13 15 ar 24 14 19 ar 25 15 18 ar 26 15 22 1 27 16 28 1 28 16 29 1 29 16 30 1 30 17 20 ar 31 17 31 1 32 18 32 1 33 19 21 ar 34 19 33 1 35 20 21 ar 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE OMEPRAZOLE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.0181 2.6653 -1.1829 S.O 1 LIG1 0.0954 2 O 0.5013 2.7026 3.9498 O.3 1 LIG1 -0.4945 3 O 4.2917 2.4944 -2.0134 O.2 1 LIG1 -0.2488 4 O -3.2925 2.6682 -5.5169 O.3 1 LIG1 -0.4950 5 N 0.6311 3.1972 -2.4332 N.ar 1 LIG1 -0.3309 6 N 1.6144 1.2896 -3.1765 N.ar 1 LIG1 -0.2200 7 N 3.8890 1.2682 1.9415 N.ar 1 LIG1 -0.2582 8 C 2.7841 1.1043 -0.2031 C.3 1 LIG1 0.0734 9 C 2.7262 1.4450 1.2771 C.ar 1 LIG1 0.0603 10 C 1.5433 1.9171 1.9029 C.ar 1 LIG1 0.0136 11 C 1.6625 2.3399 -2.3590 C.ar 1 LIG1 0.1981 12 C -0.2267 2.6927 -3.3964 C.ar 1 LIG1 0.0704 13 C 1.6019 2.2290 3.2834 C.ar 1 LIG1 0.1290 14 C 0.4163 1.5001 -3.8423 C.ar 1 LIG1 0.0903 15 C 2.8141 2.0268 3.9788 C.ar 1 LIG1 0.0095 16 C 0.2469 2.0903 1.1232 C.3 1 LIG1 -0.0345 17 C -1.4581 3.1178 -3.9251 C.ar 1 LIG1 0.0055 18 C 3.9254 1.5483 3.2589 C.ar 1 LIG1 0.0343 19 C -0.2225 0.7402 -4.8451 C.ar 1 LIG1 -0.0308 20 C -2.0876 2.3434 -4.9322 C.ar 1 LIG1 0.1222 21 C -1.4581 1.1609 -5.3794 C.ar 1 LIG1 -0.0178 22 C 2.9298 2.3163 5.4631 C.3 1 LIG1 -0.0348 23 C 0.3784 4.1150 3.8964 C.3 1 LIG1 0.0788 24 C -3.9467 3.8530 -5.0868 C.3 1 LIG1 0.0788 25 H 1.8880 0.5664 -0.5084 H 1 LIG1 0.0470 26 H 3.6236 0.4381 -0.4058 H 1 LIG1 0.0470 27 H 0.5346 4.0400 -1.8861 H 1 LIG1 0.1679 28 H 0.3289 2.9342 0.4391 H 1 LIG1 0.0279 29 H -0.6041 2.2752 1.7780 H 1 LIG1 0.0279 30 H 0.0115 1.1963 0.5467 H 1 LIG1 0.0279 31 H -1.8957 4.0292 -3.5482 H 1 LIG1 0.0675 32 H 4.8728 1.3855 3.7514 H 1 LIG1 0.0833 33 H 0.2393 -0.1676 -5.2038 H 1 LIG1 0.0641 34 H -1.9324 0.5664 -6.1467 H 1 LIG1 0.0655 35 H 3.0256 3.3888 5.6327 H 1 LIG1 0.0279 36 H 2.0480 1.9598 5.9961 H 1 LIG1 0.0279 37 H 3.8028 1.8238 5.8924 H 1 LIG1 0.0279 38 H -0.5136 4.4245 4.4408 H 1 LIG1 0.0660 39 H 1.2380 4.6058 4.3542 H 1 LIG1 0.0660 40 H 0.2841 4.4690 2.8690 H 1 LIG1 0.0660 41 H -4.8788 3.9700 -5.6394 H 1 LIG1 0.0660 42 H -4.1961 3.8081 -4.0258 H 1 LIG1 0.0660 43 H -3.3370 4.7371 -5.2782 H 1 LIG1 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 ar 9 5 12 ar 10 5 27 1 11 6 11 ar 12 6 14 ar 13 7 9 ar 14 7 18 ar 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 ar 19 10 13 ar 20 10 16 1 21 12 14 ar 22 12 17 ar 23 13 15 ar 24 14 19 ar 25 15 18 ar 26 15 22 1 27 16 28 1 28 16 29 1 29 16 30 1 30 17 20 ar 31 17 31 1 32 18 32 1 33 19 21 ar 34 19 33 1 35 20 21 ar 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE MIDODRINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3682 1.2714 -0.6570 C.ar 1 LIG1 0.0274 2 C -3.8243 2.8688 -2.3677 C.2 1 LIG1 0.2268 3 C 0.1480 0.0982 0.1091 C.ar 1 LIG1 0.1260 4 C 1.5857 1.9772 -0.5353 C.ar 1 LIG1 -0.0108 5 N -2.7245 3.2393 -1.6939 N.am 1 LIG1 -0.3115 6 C -0.6943 1.8050 -1.6147 C.3 1 LIG1 0.0991 7 O -4.2815 1.7267 -2.3423 O.2 1 LIG1 -0.2744 8 C -1.9154 2.3629 -0.8537 C.3 1 LIG1 0.0419 9 C 1.1700 -0.3452 0.9848 C.ar 1 LIG1 -0.0161 10 C 2.6035 1.5304 0.3412 C.ar 1 LIG1 0.1207 11 C 2.3792 0.3645 1.0952 C.ar 1 LIG1 -0.0165 12 H -0.2505 2.6074 -2.2058 H 1 LIG1 0.0660 13 N -4.6629 5.2132 -2.5028 N.3 1 LIG1 -0.3225 14 O -1.0591 -0.5563 -0.0359 O.3 1 LIG1 -0.4947 15 O -1.1154 0.8111 -2.5279 O.3 1 LIG1 -0.3855 16 C -4.5076 3.9449 -3.2142 C.3 1 LIG1 0.0707 17 O 3.8157 2.1641 0.5125 O.3 1 LIG1 -0.4951 18 C -1.2939 -1.7263 0.7338 C.3 1 LIG1 0.0788 19 C 4.0679 3.3421 -0.2394 C.3 1 LIG1 0.0788 20 H 1.7224 2.8685 -1.1283 H 1 LIG1 0.0659 21 H -2.4367 4.2043 -1.7717 H 1 LIG1 0.1488 22 H -2.5137 1.5684 -0.4048 H 1 LIG1 0.0491 23 H -1.5663 2.9804 -0.0254 H 1 LIG1 0.0491 24 H 1.0530 -1.2319 1.5885 H 1 LIG1 0.0655 25 H 3.1449 0.0090 1.7690 H 1 LIG1 0.0655 26 H -5.0793 5.9198 -3.0925 H 1 LIG1 0.1186 27 H -5.2760 5.1150 -1.7057 H 1 LIG1 0.1186 28 H -1.5310 0.1185 -2.0360 H 1 LIG1 0.2103 29 H -3.9159 4.1097 -4.1151 H 1 LIG1 0.0518 30 H -5.4887 3.5925 -3.5350 H 1 LIG1 0.0518 31 H -2.2869 -2.1127 0.5046 H 1 LIG1 0.0660 32 H -0.5732 -2.5105 0.4981 H 1 LIG1 0.0660 33 H -1.2626 -1.5136 1.8033 H 1 LIG1 0.0660 34 H 5.0608 3.7191 0.0054 H 1 LIG1 0.0660 35 H 4.0464 3.1431 -1.3117 H 1 LIG1 0.0660 36 H 3.3496 4.1280 -0.0024 H 1 LIG1 0.0660 @BOND 1 1 3 ar 2 1 4 ar 3 1 6 1 4 2 5 am 5 2 7 2 6 2 16 1 7 3 9 ar 8 3 14 1 9 4 10 ar 10 4 20 1 11 5 8 1 12 5 21 1 13 6 8 1 14 6 15 1 15 6 12 1 16 8 22 1 17 8 23 1 18 9 11 ar 19 9 24 1 20 10 11 ar 21 10 17 1 22 11 25 1 23 13 16 1 24 13 26 1 25 13 27 1 26 14 18 1 27 15 28 1 28 16 29 1 29 16 30 1 30 17 19 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE MIDODRINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4046 1.3946 -0.7101 C.ar 1 LIG1 0.0274 2 C -3.7379 2.5723 -2.0536 C.2 1 LIG1 0.2268 3 C 0.0662 0.1105 -0.2174 C.ar 1 LIG1 0.1260 4 C 1.6002 2.0209 -0.2876 C.ar 1 LIG1 -0.0108 5 N -2.6941 3.3556 -1.7400 N.am 1 LIG1 -0.3115 6 C -0.5395 2.1128 -1.6726 C.3 1 LIG1 0.0991 7 O -3.8559 1.4133 -1.6574 O.2 1 LIG1 -0.2744 8 C -1.5673 2.9628 -0.8997 C.3 1 LIG1 0.0419 9 C 0.9534 -0.5339 0.6796 C.ar 1 LIG1 -0.0161 10 C 2.4834 1.3744 0.6102 C.ar 1 LIG1 0.1207 11 C 2.1461 0.0931 1.0826 C.ar 1 LIG1 -0.0165 12 H -1.0517 1.3651 -2.2789 H 1 LIG1 0.0660 13 N -5.2157 4.5171 -2.5489 N.3 1 LIG1 -0.3225 14 O -1.1252 -0.4460 -0.6366 O.3 1 LIG1 -0.4947 15 O 0.1505 2.9572 -2.5756 O.3 1 LIG1 -0.3855 16 C -4.8035 3.1785 -2.9689 C.3 1 LIG1 0.0707 17 O 3.6664 1.9178 1.0635 O.3 1 LIG1 -0.4951 18 C -1.4988 -1.7160 -0.1236 C.3 1 LIG1 0.0788 19 C 4.0306 3.2103 0.6013 C.3 1 LIG1 0.0788 20 H 1.8248 3.0082 -0.6608 H 1 LIG1 0.0659 21 H -2.6858 4.2935 -2.1144 H 1 LIG1 0.1488 22 H -1.9563 2.3948 -0.0524 H 1 LIG1 0.0491 23 H -1.0969 3.8513 -0.4769 H 1 LIG1 0.0491 24 H 0.7415 -1.5138 1.0788 H 1 LIG1 0.0655 25 H 2.8085 -0.4145 1.7683 H 1 LIG1 0.0655 26 H -5.8911 4.9141 -3.1867 H 1 LIG1 0.1186 27 H -5.6619 4.4974 -1.6426 H 1 LIG1 0.1186 28 H 0.7097 2.4204 -3.1162 H 1 LIG1 0.2103 29 H -4.4076 3.2275 -3.9836 H 1 LIG1 0.0518 30 H -5.6781 2.5274 -2.9969 H 1 LIG1 0.0518 31 H -2.4655 -1.9996 -0.5395 H 1 LIG1 0.0660 32 H -0.7801 -2.4869 -0.4047 H 1 LIG1 0.0660 33 H -1.6014 -1.6935 0.9621 H 1 LIG1 0.0660 34 H 4.9845 3.4952 1.0449 H 1 LIG1 0.0660 35 H 4.1535 3.2265 -0.4825 H 1 LIG1 0.0660 36 H 3.2944 3.9603 0.8935 H 1 LIG1 0.0660 @BOND 1 1 3 ar 2 1 4 ar 3 1 6 1 4 2 5 am 5 2 7 2 6 2 16 1 7 3 9 ar 8 3 14 1 9 4 10 ar 10 4 20 1 11 5 8 1 12 5 21 1 13 6 8 1 14 6 15 1 15 6 12 1 16 8 22 1 17 8 23 1 18 9 11 ar 19 9 24 1 20 10 11 ar 21 10 17 1 22 11 25 1 23 13 16 1 24 13 26 1 25 13 27 1 26 14 18 1 27 15 28 1 28 16 29 1 29 16 30 1 30 17 19 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE FELODIPINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.5673 3.5214 -1.7171 Cl 1 LIG1 -0.0817 2 CL -3.5806 3.2180 -4.6751 Cl 1 LIG1 -0.0820 3 O 1.4790 0.5531 0.0947 O.3 1 LIG1 -0.4616 4 O -5.6439 0.3989 1.1201 O.3 1 LIG1 -0.4646 5 O 0.2318 1.5046 -1.5373 O.2 1 LIG1 -0.2452 6 O -4.5388 2.3436 0.7373 O.2 1 LIG1 -0.2452 7 N -1.8956 -1.5278 1.4901 N.pl3 1 LIG1 -0.3207 8 C -2.2054 0.8334 -0.1108 C.3 1 LIG1 0.0520 9 C -0.8615 0.1074 0.0869 C.2 1 LIG1 0.0652 10 C -3.2841 0.3039 0.8491 C.2 1 LIG1 0.0652 11 C -2.6910 0.7750 -1.5663 C.ar 1 LIG1 -0.0154 12 C -0.7775 -1.0151 0.8512 C.2 1 LIG1 0.0157 13 C -3.0892 -0.8291 1.5733 C.2 1 LIG1 0.0157 14 C 0.3164 0.7821 -0.5427 C.2 1 LIG1 0.3375 15 C 0.4651 -1.8611 1.1001 C.3 1 LIG1 -0.0260 16 C -4.0576 -1.4465 2.5738 C.3 1 LIG1 -0.0260 17 C -4.5304 1.1225 0.9025 C.2 1 LIG1 0.3373 18 C -2.8833 1.9416 -2.3547 C.ar 1 LIG1 0.0633 19 C -2.9576 -0.4917 -2.1339 C.ar 1 LIG1 -0.0562 20 C -3.3368 1.8197 -3.6888 C.ar 1 LIG1 0.0595 21 C -3.4084 -0.6060 -3.4606 C.ar 1 LIG1 -0.0600 22 C -3.5979 0.5499 -4.2370 C.ar 1 LIG1 -0.0420 23 C 2.6819 1.1319 -0.3842 C.3 1 LIG1 0.0900 24 C -6.9053 1.0428 1.1763 C.3 1 LIG1 0.0820 25 C 3.8455 0.6680 0.4951 C.3 1 LIG1 -0.0306 26 H -2.0170 1.8622 0.1926 H 1 LIG1 0.0452 27 H -1.7863 -2.3603 2.0515 H 1 LIG1 0.1516 28 H 1.1542 -1.3482 1.7714 H 1 LIG1 0.0290 29 H 0.2153 -2.8182 1.5600 H 1 LIG1 0.0290 30 H 0.9796 -2.0768 0.1631 H 1 LIG1 0.0290 31 H -3.5843 -2.2365 3.1585 H 1 LIG1 0.0290 32 H -4.4194 -0.6947 3.2759 H 1 LIG1 0.0290 33 H -4.9116 -1.8884 2.0601 H 1 LIG1 0.0290 34 H -2.8165 -1.3873 -1.5463 H 1 LIG1 0.0621 35 H -3.6087 -1.5801 -3.8820 H 1 LIG1 0.0618 36 H -3.9441 0.4618 -5.2564 H 1 LIG1 0.0633 37 H 2.8527 0.8322 -1.4191 H 1 LIG1 0.0695 38 H 2.6041 2.2197 -0.3628 H 1 LIG1 0.0695 39 H -7.6885 0.3073 1.3598 H 1 LIG1 0.0661 40 H -6.9318 1.7768 1.9826 H 1 LIG1 0.0661 41 H -7.1263 1.5481 0.2353 H 1 LIG1 0.0661 42 H 4.7867 1.0962 0.1504 H 1 LIG1 0.0262 43 H 3.6990 0.9724 1.5317 H 1 LIG1 0.0262 44 H 3.9438 -0.4176 0.4739 H 1 LIG1 0.0262 @BOND 1 1 18 1 2 2 20 1 3 3 14 1 4 3 23 1 5 4 17 1 6 4 24 1 7 5 14 2 8 6 17 2 9 7 12 1 10 7 13 1 11 7 27 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 26 1 16 9 12 2 17 9 14 1 18 10 13 2 19 10 17 1 20 11 18 ar 21 11 19 ar 22 12 15 1 23 13 16 1 24 15 28 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 18 20 ar 31 19 21 ar 32 19 34 1 33 20 22 ar 34 21 22 ar 35 21 35 1 36 22 36 1 37 23 25 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE FELODIPINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.8643 2.0251 1.3393 Cl 1 LIG1 -0.0817 2 CL -3.0868 4.6123 -0.4321 Cl 1 LIG1 -0.0820 3 O 0.7657 -0.2917 -0.7612 O.3 1 LIG1 -0.4616 4 O -5.5966 -0.8958 -0.0879 O.3 1 LIG1 -0.4646 5 O 1.2492 0.5791 1.2806 O.2 1 LIG1 -0.2452 6 O -4.2137 -1.4990 -1.7879 O.2 1 LIG1 -0.2452 7 N -2.3552 -1.4372 2.5695 N.pl3 1 LIG1 -0.3207 8 C -1.9505 -0.5858 -0.1511 C.3 1 LIG1 0.0520 9 C -0.8527 -0.5550 0.9318 C.2 1 LIG1 0.0652 10 C -3.2852 -1.1293 0.3894 C.2 1 LIG1 0.0652 11 C -2.0879 0.7196 -0.9535 C.ar 1 LIG1 -0.0154 12 C -1.1054 -0.9646 2.2007 C.2 1 LIG1 0.0157 13 C -3.4183 -1.5199 1.6838 C.2 1 LIG1 0.0157 14 C 0.4892 -0.0391 0.5328 C.2 1 LIG1 0.3375 15 C -0.1021 -0.9929 3.3458 C.3 1 LIG1 -0.0260 16 C -4.6645 -2.1206 2.3211 C.3 1 LIG1 -0.0260 17 C -4.3928 -1.2044 -0.6046 C.2 1 LIG1 0.3373 18 C -2.4924 1.9407 -0.3503 C.ar 1 LIG1 0.0633 19 C -1.8037 0.6969 -2.3379 C.ar 1 LIG1 -0.0562 20 C -2.5984 3.1115 -1.1364 C.ar 1 LIG1 0.0595 21 C -1.9098 1.8644 -3.1139 C.ar 1 LIG1 -0.0600 22 C -2.3063 3.0710 -2.5127 C.ar 1 LIG1 -0.0420 23 C 1.9741 0.1784 -1.3351 C.3 1 LIG1 0.0900 24 C -6.7442 -0.9033 -0.9195 C.3 1 LIG1 0.0820 25 C 1.9737 -0.1354 -2.8330 C.3 1 LIG1 -0.0306 26 H -1.6192 -1.3557 -0.8501 H 1 LIG1 0.0452 27 H -2.4934 -1.7462 3.5209 H 1 LIG1 0.1516 28 H 0.7955 -1.5414 3.0585 H 1 LIG1 0.0290 29 H 0.1834 0.0205 3.6291 H 1 LIG1 0.0290 30 H -0.5132 -1.4778 4.2323 H 1 LIG1 0.0290 31 H -4.4520 -2.5382 3.3062 H 1 LIG1 0.0290 32 H -5.4355 -1.3605 2.4484 H 1 LIG1 0.0290 33 H -5.0641 -2.9266 1.7049 H 1 LIG1 0.0290 34 H -1.4977 -0.2229 -2.8146 H 1 LIG1 0.0621 35 H -1.6871 1.8335 -4.1703 H 1 LIG1 0.0618 36 H -2.3881 3.9675 -3.1095 H 1 LIG1 0.0633 37 H 2.0666 1.2545 -1.1810 H 1 LIG1 0.0695 38 H 2.8247 -0.3003 -0.8482 H 1 LIG1 0.0695 39 H -7.6247 -0.6315 -0.3375 H 1 LIG1 0.0661 40 H -6.6390 -0.1852 -1.7337 H 1 LIG1 0.0661 41 H -6.9096 -1.8938 -1.3451 H 1 LIG1 0.0661 42 H 2.8952 0.2101 -3.3015 H 1 LIG1 0.0262 43 H 1.8901 -1.2080 -3.0092 H 1 LIG1 0.0262 44 H 1.1394 0.3545 -3.3358 H 1 LIG1 0.0262 @BOND 1 1 18 1 2 2 20 1 3 3 14 1 4 3 23 1 5 4 17 1 6 4 24 1 7 5 14 2 8 6 17 2 9 7 12 1 10 7 13 1 11 7 27 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 26 1 16 9 12 2 17 9 14 1 18 10 13 2 19 10 17 1 20 11 18 ar 21 11 19 ar 22 12 15 1 23 13 16 1 24 15 28 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 18 20 ar 31 19 21 ar 32 19 34 1 33 20 22 ar 34 21 22 ar 35 21 35 1 36 22 36 1 37 23 25 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE CETIRIZINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4669 1.3680 -0.0554 C.3 1 LIG1 0.0610 2 N -0.5263 1.6617 0.9962 N.3 1 LIG1 -0.2891 3 C 0.8766 -0.1029 -0.1147 C.ar 1 LIG1 -0.0258 4 C 1.7322 2.2186 0.0440 C.ar 1 LIG1 -0.0259 5 C 1.2157 -0.8144 1.0589 C.ar 1 LIG1 -0.0554 6 C 1.6006 -2.1669 0.9851 C.ar 1 LIG1 -0.0431 7 C 1.6534 -2.8173 -0.2626 C.ar 1 LIG1 0.0410 8 C 1.3219 -2.1133 -1.4362 C.ar 1 LIG1 -0.0431 9 C 0.9365 -0.7606 -1.3623 C.ar 1 LIG1 -0.0554 10 C 2.2584 2.8244 -1.1175 C.ar 1 LIG1 -0.0568 11 C 3.4295 3.6036 -1.0459 C.ar 1 LIG1 -0.0614 12 C 4.0848 3.7798 0.1877 C.ar 1 LIG1 -0.0617 13 C 3.5692 3.1750 1.3498 C.ar 1 LIG1 -0.0614 14 C 2.3985 2.3956 1.2783 C.ar 1 LIG1 -0.0568 15 CL 2.1252 -4.4745 -0.3536 Cl 1 LIG1 -0.0835 16 C -0.9318 3.0741 0.9969 C.3 1 LIG1 0.0126 17 C -1.9531 3.3750 2.1089 C.3 1 LIG1 0.0118 18 N -3.1648 2.5699 1.9615 N.3 1 LIG1 -0.2977 19 C -2.7739 1.1586 1.9543 C.3 1 LIG1 0.0118 20 C -1.7485 0.8600 0.8447 C.3 1 LIG1 0.0126 21 C -4.1290 2.8798 3.0161 C.3 1 LIG1 0.0225 22 C -5.5189 2.2528 2.8303 C.3 1 LIG1 0.0611 23 O -6.3751 2.7442 3.8474 O.3 1 LIG1 -0.3674 24 C -7.6937 2.2295 3.7489 C.3 1 LIG1 0.1443 25 C -8.5391 2.8196 4.8748 C.2 1 LIG1 0.3308 26 O -8.5966 4.1804 4.8019 O.3 1 LIG1 -0.4790 27 O -9.1016 2.1342 5.7256 O.2 1 LIG1 -0.2484 28 H 0.0052 1.6039 -1.0158 H 1 LIG1 0.0562 29 H 1.1781 -0.3247 2.0208 H 1 LIG1 0.0621 30 H 1.8557 -2.7040 1.8868 H 1 LIG1 0.0632 31 H 1.3640 -2.6094 -2.3947 H 1 LIG1 0.0632 32 H 0.6878 -0.2290 -2.2691 H 1 LIG1 0.0621 33 H 1.7655 2.6929 -2.0696 H 1 LIG1 0.0621 34 H 3.8259 4.0652 -1.9382 H 1 LIG1 0.0618 35 H 4.9830 4.3772 0.2423 H 1 LIG1 0.0618 36 H 4.0718 3.3082 2.2964 H 1 LIG1 0.0618 37 H 2.0107 1.9362 2.1755 H 1 LIG1 0.0621 38 H -0.0676 3.7207 1.1466 H 1 LIG1 0.0439 39 H -1.3550 3.3433 0.0278 H 1 LIG1 0.0439 40 H -1.4966 3.1923 3.0832 H 1 LIG1 0.0439 41 H -2.2095 4.4346 2.0793 H 1 LIG1 0.0439 42 H -2.3570 0.8786 2.9232 H 1 LIG1 0.0439 43 H -3.6468 0.5266 1.7950 H 1 LIG1 0.0439 44 H -2.2004 1.0472 -0.1308 H 1 LIG1 0.0439 45 H -1.5149 -0.2038 0.8770 H 1 LIG1 0.0439 46 H -3.7248 2.5891 3.9868 H 1 LIG1 0.0449 47 H -4.2632 3.9616 3.0595 H 1 LIG1 0.0449 48 H -5.9187 2.5133 1.8489 H 1 LIG1 0.0573 49 H -5.4683 1.1654 2.8924 H 1 LIG1 0.0573 50 H -8.1399 2.4927 2.7887 H 1 LIG1 0.0676 51 H -7.6863 1.1413 3.8291 H 1 LIG1 0.0676 52 H -9.1190 4.5525 5.4952 H 1 LIG1 0.2951 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 1 28 1 5 2 16 1 6 2 20 1 7 3 9 ar 8 3 5 ar 9 4 14 ar 10 4 10 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 30 1 15 7 15 1 16 7 8 ar 17 8 9 ar 18 8 31 1 19 9 32 1 20 10 11 ar 21 10 33 1 22 11 12 ar 23 11 34 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 36 1 28 14 37 1 29 16 17 1 30 16 38 1 31 16 39 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 21 1 37 19 20 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE CETIRIZINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3267 1.3385 0.6980 C.3 1 LIG1 0.0610 2 N -0.6339 1.9989 -0.2134 N.3 1 LIG1 -0.2891 3 C 0.6289 -0.1097 0.3170 C.ar 1 LIG1 -0.0258 4 C 1.6482 2.0915 0.8390 C.ar 1 LIG1 -0.0259 5 C 0.6186 -1.1093 1.3137 C.ar 1 LIG1 -0.0554 6 C 0.9029 -2.4483 0.9821 C.ar 1 LIG1 -0.0431 7 C 1.2027 -2.7969 -0.3489 C.ar 1 LIG1 0.0410 8 C 1.2191 -1.8048 -1.3479 C.ar 1 LIG1 -0.0431 9 C 0.9351 -0.4660 -1.0163 C.ar 1 LIG1 -0.0554 10 C 2.1971 2.3014 2.1226 C.ar 1 LIG1 -0.0568 11 C 3.4186 2.9867 2.2712 C.ar 1 LIG1 -0.0614 12 C 4.1016 3.4645 1.1366 C.ar 1 LIG1 -0.0617 13 C 3.5629 3.2555 -0.1472 C.ar 1 LIG1 -0.0614 14 C 2.3417 2.5702 -0.2961 C.ar 1 LIG1 -0.0568 15 CL 1.5507 -4.4373 -0.7547 Cl 1 LIG1 -0.0835 16 C -0.9442 3.3883 0.1564 C.3 1 LIG1 0.0126 17 C -1.8021 3.4922 1.4351 C.3 1 LIG1 0.0118 18 N -3.0693 2.7738 1.2948 N.3 1 LIG1 -0.2977 19 C -2.7832 1.3816 0.9365 C.3 1 LIG1 0.0118 20 C -1.9168 1.2902 -0.3379 C.3 1 LIG1 0.0126 21 C -3.8719 2.8875 2.5117 C.3 1 LIG1 0.0225 22 C -5.3110 2.3638 2.3929 C.3 1 LIG1 0.0611 23 O -5.9988 2.6583 3.5967 O.3 1 LIG1 -0.3674 24 C -7.3493 2.2235 3.5760 C.3 1 LIG1 0.1443 25 C -8.0063 2.5907 4.9041 C.2 1 LIG1 0.3308 26 O -7.9866 3.9372 5.1210 O.3 1 LIG1 -0.4790 27 O -8.4985 1.7607 5.6649 O.2 1 LIG1 -0.2484 28 H -0.1141 1.3062 1.6939 H 1 LIG1 0.0562 29 H 0.3929 -0.8527 2.3384 H 1 LIG1 0.0621 30 H 0.8918 -3.2073 1.7505 H 1 LIG1 0.0632 31 H 1.4498 -2.0690 -2.3695 H 1 LIG1 0.0632 32 H 0.9493 0.2871 -1.7903 H 1 LIG1 0.0621 33 H 1.6831 1.9366 2.9998 H 1 LIG1 0.0621 34 H 3.8323 3.1448 3.2563 H 1 LIG1 0.0618 35 H 5.0384 3.9898 1.2508 H 1 LIG1 0.0618 36 H 4.0864 3.6206 -1.0186 H 1 LIG1 0.0618 37 H 1.9365 2.4162 -1.2852 H 1 LIG1 0.0621 38 H -0.0328 3.9736 0.2734 H 1 LIG1 0.0439 39 H -1.4849 3.8604 -0.6650 H 1 LIG1 0.0439 40 H -1.2467 3.1157 2.2949 H 1 LIG1 0.0439 41 H -2.0012 4.5447 1.6397 H 1 LIG1 0.0439 42 H -2.2933 0.8699 1.7658 H 1 LIG1 0.0439 43 H -3.7135 0.8453 0.7531 H 1 LIG1 0.0439 44 H -2.4770 1.7183 -1.1704 H 1 LIG1 0.0439 45 H -1.7608 0.2456 -0.6052 H 1 LIG1 0.0439 46 H -3.3678 2.3834 3.3376 H 1 LIG1 0.0449 47 H -3.9305 3.9396 2.7942 H 1 LIG1 0.0449 48 H -5.8143 2.8403 1.5501 H 1 LIG1 0.0573 49 H -5.3217 1.2867 2.2230 H 1 LIG1 0.0573 50 H -7.8956 2.7004 2.7608 H 1 LIG1 0.0676 51 H -7.4011 1.1436 3.4288 H 1 LIG1 0.0676 52 H -8.3925 4.1720 5.9408 H 1 LIG1 0.2951 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 1 28 1 5 2 16 1 6 2 20 1 7 3 9 ar 8 3 5 ar 9 4 14 ar 10 4 10 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 30 1 15 7 15 1 16 7 8 ar 17 8 9 ar 18 8 31 1 19 9 32 1 20 10 11 ar 21 10 33 1 22 11 12 ar 23 11 34 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 36 1 28 14 37 1 29 16 17 1 30 16 38 1 31 16 39 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 21 1 37 19 20 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE PENICILLAMINE 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2101 1.5726 -0.4219 C.2 1 LIG1 0.3231 2 O 0.3842 0.4182 -0.0014 O.3 1 LIG1 -0.4795 3 OXT -0.5461 1.7505 -1.5906 O.2 1 LIG1 -0.2492 4 CA -0.4693 2.6651 0.6292 C.3 1 LIG1 0.1172 5 C -1.7100 2.4091 1.5471 C.3 1 LIG1 0.0335 6 C -1.9898 3.6274 2.4502 C.3 1 LIG1 -0.0490 7 C -2.9863 2.0822 0.7425 C.3 1 LIG1 -0.0490 8 S -1.4274 0.9944 2.6647 S.3 1 LIG1 -0.1699 9 N 0.7476 2.9129 1.4065 N.3 1 LIG1 -0.3173 10 H 0.5094 -0.1940 -0.7097 H 1 LIG1 0.2951 11 HA -0.6708 3.5757 0.0632 H 1 LIG1 0.0588 12 H -2.8674 3.4663 3.0774 H 1 LIG1 0.0243 13 H -1.1548 3.8433 3.1172 H 1 LIG1 0.0243 14 H -2.1748 4.5222 1.8551 H 1 LIG1 0.0243 15 H -3.8523 1.9751 1.3968 H 1 LIG1 0.0243 16 H -3.2132 2.8755 0.0295 H 1 LIG1 0.0243 17 H -2.8959 1.1513 0.1820 H 1 LIG1 0.0243 18 H -1.1656 0.1062 1.7010 H 1 LIG1 0.1022 19 H1 0.6271 3.6875 2.0429 H 1 LIG1 0.1190 20 H2 0.9777 2.1134 1.9800 H 1 LIG1 0.1190 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 10 1 5 4 5 1 6 4 9 1 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE PENICILLAMINE 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1133 1.3386 -0.0312 C.2 1 LIG1 0.3231 2 O -0.5574 1.0008 -1.1707 O.3 1 LIG1 -0.4795 3 OXT 1.0707 0.6890 0.3832 O.2 1 LIG1 -0.2492 4 CA -0.3708 2.5785 0.7416 C.3 1 LIG1 0.1172 5 C -1.6329 2.3478 1.6348 C.3 1 LIG1 0.0335 6 C -1.9764 3.6068 2.4565 C.3 1 LIG1 -0.0490 7 C -2.8731 1.8517 0.8621 C.3 1 LIG1 -0.0490 8 S -1.2589 1.0727 2.8841 S.3 1 LIG1 -0.1699 9 N -0.5635 3.7027 -0.1775 N.3 1 LIG1 -0.3173 10 H -0.1945 0.2327 -1.5832 H 1 LIG1 0.2951 11 HA 0.4478 2.8583 1.4064 H 1 LIG1 0.0588 12 H -2.7892 3.4170 3.1587 H 1 LIG1 0.0243 13 H -1.1181 3.9534 3.0333 H 1 LIG1 0.0243 14 H -2.2959 4.4287 1.8155 H 1 LIG1 0.0243 15 H -3.7344 1.7475 1.5228 H 1 LIG1 0.0243 16 H -3.1523 2.5509 0.0737 H 1 LIG1 0.0243 17 H -2.7083 0.8794 0.3981 H 1 LIG1 0.0243 18 H -0.9693 0.1007 2.0143 H 1 LIG1 0.1022 19 H1 -0.8530 4.5368 0.3125 H 1 LIG1 0.1190 20 H2 0.2927 3.9376 -0.6589 H 1 LIG1 0.1190 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 10 1 5 4 5 1 6 4 9 1 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE SOTALOL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.6868 0.4495 -1.3134 S.O2 1 LIG1 0.0403 2 O -1.0414 7.8650 -3.6178 O.3 1 LIG1 -0.3859 3 O -2.5116 0.4276 -2.5308 O.2 1 LIG1 -0.1555 4 O -2.1107 -0.2709 -0.1038 O.2 1 LIG1 -0.1555 5 N 1.7591 8.3163 -4.4218 N.3 1 LIG1 -0.3110 6 N -1.5397 2.1121 -0.8373 N.pl3 1 LIG1 -0.2209 7 C -0.1315 6.8086 -3.8543 C.3 1 LIG1 0.0926 8 C 1.2884 7.2842 -3.4962 C.3 1 LIG1 0.0263 9 C 3.1562 8.7245 -4.2540 C.3 1 LIG1 0.0021 10 C -0.5085 5.5648 -3.0630 C.ar 1 LIG1 -0.0178 11 C -0.7644 5.6423 -1.6769 C.ar 1 LIG1 -0.0543 12 C -0.5964 4.3150 -3.7112 C.ar 1 LIG1 -0.0543 13 C 3.5507 9.6771 -5.3902 C.3 1 LIG1 -0.0499 14 C 3.4082 9.3725 -2.8812 C.3 1 LIG1 -0.0499 15 C -1.1970 3.2356 -1.5987 C.ar 1 LIG1 0.0477 16 C -1.1074 4.4850 -0.9518 C.ar 1 LIG1 -0.0390 17 C -0.9394 3.1580 -2.9852 C.ar 1 LIG1 -0.0390 18 C 0.0427 -0.0243 -1.7205 C.3 1 LIG1 0.0736 19 H -0.1781 6.5682 -4.9175 H 1 LIG1 0.0656 20 H 1.3123 7.6400 -2.4662 H 1 LIG1 0.0453 21 H 1.9641 6.4293 -3.5463 H 1 LIG1 0.0453 22 H 3.7934 7.8427 -4.3336 H 1 LIG1 0.0455 23 H 1.6020 8.0157 -5.3785 H 1 LIG1 0.1223 24 H -0.6976 6.5897 -1.1626 H 1 LIG1 0.0622 25 H -0.4021 4.2367 -4.7709 H 1 LIG1 0.0622 26 H 4.5993 9.9658 -5.3138 H 1 LIG1 0.0245 27 H 3.4113 9.2084 -6.3649 H 1 LIG1 0.0245 28 H 2.9529 10.5892 -5.3698 H 1 LIG1 0.0245 29 H 4.4335 9.7357 -2.8060 H 1 LIG1 0.0245 30 H 2.7446 10.2219 -2.7154 H 1 LIG1 0.0245 31 H 3.2630 8.6667 -2.0638 H 1 LIG1 0.0245 32 H -1.3006 4.5625 0.1083 H 1 LIG1 0.0637 33 H -1.0022 2.2182 -3.5112 H 1 LIG1 0.0637 34 H -0.9355 8.1577 -2.7262 H 1 LIG1 0.2103 35 H -1.7329 2.2982 0.1359 H 1 LIG1 0.1733 36 H 0.6754 0.1266 -0.8465 H 1 LIG1 0.0482 37 H 0.0684 -1.0751 -2.0076 H 1 LIG1 0.0482 38 H 0.4121 0.5828 -2.5454 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 18 1 5 2 34 1 6 2 7 1 7 5 8 1 8 5 9 1 9 5 23 1 10 6 15 1 11 6 35 1 12 7 8 1 13 7 10 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 13 1 18 9 14 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 16 ar 23 11 24 1 24 12 17 ar 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 16 ar 33 15 17 ar 34 16 32 1 35 17 33 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE SOTALOL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.6091 0.4586 -1.5039 S.O2 1 LIG1 0.0403 2 O -1.0539 7.3840 -4.3636 O.3 1 LIG1 -0.3859 3 O -2.5349 0.6031 -2.6375 O.2 1 LIG1 -0.1555 4 O -1.9347 -0.4236 -0.3737 O.2 1 LIG1 -0.1555 5 N 1.6184 8.5503 -4.0781 N.3 1 LIG1 -0.3110 6 N -1.4072 2.0397 -0.8169 N.pl3 1 LIG1 -0.2209 7 C -0.2242 7.1214 -3.2480 C.3 1 LIG1 0.0926 8 C 1.2421 7.1857 -3.7076 C.3 1 LIG1 0.0263 9 C 2.9541 8.6973 -4.6617 C.3 1 LIG1 0.0021 10 C -0.5427 5.7713 -2.6232 C.ar 1 LIG1 -0.0178 11 C -0.6792 5.6556 -1.2243 C.ar 1 LIG1 -0.0543 12 C -0.6941 4.6221 -3.4289 C.ar 1 LIG1 -0.0543 13 C 3.1413 10.1381 -5.1547 C.3 1 LIG1 -0.0499 14 C 4.0646 8.3067 -3.6706 C.3 1 LIG1 -0.0499 15 C -1.1218 3.2590 -1.4425 C.ar 1 LIG1 0.0477 16 C -0.9682 4.4075 -0.6395 C.ar 1 LIG1 -0.0390 17 C -0.9831 3.3744 -2.8434 C.ar 1 LIG1 -0.0390 18 C 0.0751 0.0509 -2.1194 C.3 1 LIG1 0.0736 19 H -0.4076 7.9004 -2.5062 H 1 LIG1 0.0656 20 H 1.8786 6.8395 -2.8932 H 1 LIG1 0.0453 21 H 1.4010 6.5028 -4.5433 H 1 LIG1 0.0453 22 H 3.0324 8.0435 -5.5314 H 1 LIG1 0.0455 23 H 0.9231 8.9179 -4.7210 H 1 LIG1 0.1223 24 H -0.5619 6.5237 -0.5920 H 1 LIG1 0.0622 25 H -0.5885 4.6938 -4.5016 H 1 LIG1 0.0622 26 H 4.1131 10.2661 -5.6323 H 1 LIG1 0.0245 27 H 2.3795 10.4067 -5.8873 H 1 LIG1 0.0245 28 H 3.0792 10.8512 -4.3317 H 1 LIG1 0.0245 29 H 5.0499 8.4920 -4.0992 H 1 LIG1 0.0245 30 H 3.9931 8.8824 -2.7471 H 1 LIG1 0.0245 31 H 4.0269 7.2488 -3.4120 H 1 LIG1 0.0245 32 H -1.0700 4.3369 0.4338 H 1 LIG1 0.0637 33 H -1.0966 2.5160 -3.4869 H 1 LIG1 0.0637 34 H -1.9511 7.4093 -4.0677 H 1 LIG1 0.2103 35 H -1.5141 2.0885 0.1856 H 1 LIG1 0.1733 36 H 0.7814 0.0812 -1.2903 H 1 LIG1 0.0482 37 H 0.0669 -0.9498 -2.5502 H 1 LIG1 0.0482 38 H 0.3783 0.7676 -2.8809 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 18 1 5 2 34 1 6 2 7 1 7 5 8 1 8 5 9 1 9 5 23 1 10 6 15 1 11 6 35 1 12 7 8 1 13 7 10 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 13 1 18 9 14 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 16 ar 23 11 24 1 24 12 17 ar 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 16 ar 33 15 17 ar 34 16 32 1 35 17 33 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE SOTALOL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.4891 0.4875 -0.8694 S.O2 1 LIG1 0.0403 2 O -0.0260 7.6861 -2.5068 O.3 1 LIG1 -0.3859 3 O -1.4155 1.2716 0.3726 O.2 1 LIG1 -0.1555 4 O -1.0633 -0.9195 -0.8978 O.2 1 LIG1 -0.1555 5 N -1.3101 8.5682 -4.9942 N.3 1 LIG1 -0.3110 6 N -0.4913 1.2993 -2.0347 N.pl3 1 LIG1 -0.2209 7 C -0.2161 6.8277 -3.6152 C.3 1 LIG1 0.0926 8 C -1.4908 7.2628 -4.3586 C.3 1 LIG1 0.0263 9 C -2.5122 9.1448 -5.6014 C.3 1 LIG1 0.0021 10 C -0.2987 5.3718 -3.1813 C.ar 1 LIG1 -0.0178 11 C 0.5117 4.4015 -3.8068 C.ar 1 LIG1 -0.0543 12 C -1.1878 4.9734 -2.1596 C.ar 1 LIG1 -0.0543 13 C -2.2114 10.5725 -6.0760 C.3 1 LIG1 -0.0499 14 C -3.0466 8.2819 -6.7580 C.3 1 LIG1 -0.0499 15 C -0.4498 2.6521 -2.3919 C.ar 1 LIG1 0.0477 16 C 0.4366 3.0516 -3.4128 C.ar 1 LIG1 -0.0390 17 C -1.2626 3.6232 -1.7666 C.ar 1 LIG1 -0.0390 18 C -3.1735 0.6209 -1.5949 C.3 1 LIG1 0.0736 19 H 0.6457 6.9447 -4.2742 H 1 LIG1 0.0656 20 H -1.7231 6.5168 -5.1187 H 1 LIG1 0.0453 21 H -2.3374 7.2840 -3.6709 H 1 LIG1 0.0453 22 H -3.2926 9.2126 -4.8423 H 1 LIG1 0.0455 23 H -0.9218 9.2177 -4.3167 H 1 LIG1 0.1223 24 H 1.1958 4.6874 -4.5924 H 1 LIG1 0.0622 25 H -1.8186 5.7019 -1.6720 H 1 LIG1 0.0622 26 H -3.1015 11.0421 -6.4957 H 1 LIG1 0.0245 27 H -1.8698 11.1989 -5.2513 H 1 LIG1 0.0245 28 H -1.4376 10.5812 -6.8446 H 1 LIG1 0.0245 29 H -3.8973 8.7636 -7.2407 H 1 LIG1 0.0245 30 H -2.2826 8.1215 -7.5196 H 1 LIG1 0.0245 31 H -3.3895 7.3063 -6.4142 H 1 LIG1 0.0245 32 H 1.0653 2.3219 -3.9020 H 1 LIG1 0.0637 33 H -1.9497 3.3515 -0.9805 H 1 LIG1 0.0637 34 H -0.7769 7.6128 -1.9385 H 1 LIG1 0.2103 35 H 0.1596 0.7067 -2.5289 H 1 LIG1 0.1733 36 H -3.1823 0.1545 -2.5796 H 1 LIG1 0.0482 37 H -3.8845 0.1094 -0.9469 H 1 LIG1 0.0482 38 H -3.4591 1.6676 -1.6864 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 18 1 5 2 34 1 6 2 7 1 7 5 8 1 8 5 9 1 9 5 23 1 10 6 15 1 11 6 35 1 12 7 8 1 13 7 10 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 13 1 18 9 14 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 16 ar 23 11 24 1 24 12 17 ar 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 16 ar 33 15 17 ar 34 16 32 1 35 17 33 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE SOTALOL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.3508 0.3897 -0.8709 S.O2 1 LIG1 0.0403 2 O 0.8463 7.3404 -3.6338 O.3 1 LIG1 -0.3859 3 O -1.0405 1.0847 0.3876 O.2 1 LIG1 -0.1555 4 O -0.9647 -1.0149 -1.0702 O.2 1 LIG1 -0.1555 5 N -1.5927 8.6544 -4.7000 N.3 1 LIG1 -0.3110 6 N -0.5618 1.2737 -2.1393 N.pl3 1 LIG1 -0.2209 7 C -0.4670 6.9014 -3.3457 C.3 1 LIG1 0.0926 8 C -1.3679 7.2144 -4.5542 C.3 1 LIG1 0.0263 9 C -2.5514 9.0409 -5.7383 C.3 1 LIG1 0.0021 10 C -0.4915 5.4159 -3.0184 C.ar 1 LIG1 -0.0178 11 C 0.1755 4.4856 -3.8443 C.ar 1 LIG1 -0.0543 12 C -1.1937 4.9533 -1.8859 C.ar 1 LIG1 -0.0543 13 C -2.8105 10.5510 -5.6586 C.3 1 LIG1 -0.0499 14 C -2.0735 8.6390 -7.1447 C.3 1 LIG1 -0.0499 15 C -0.5563 2.6481 -2.4047 C.ar 1 LIG1 0.0477 16 C 0.1435 3.1118 -3.5373 C.ar 1 LIG1 -0.0390 17 C -1.2254 3.5790 -1.5796 C.ar 1 LIG1 -0.0390 18 C -3.1349 0.5858 -1.2708 C.3 1 LIG1 0.0736 19 H -0.8192 7.4553 -2.4742 H 1 LIG1 0.0656 20 H -0.9340 6.7885 -5.4590 H 1 LIG1 0.0453 21 H -2.3300 6.7216 -4.4077 H 1 LIG1 0.0453 22 H -3.5003 8.5380 -5.5472 H 1 LIG1 0.0455 23 H -1.8755 9.0487 -3.8087 H 1 LIG1 0.1223 24 H 0.7139 4.8237 -4.7178 H 1 LIG1 0.0622 25 H -1.7125 5.6509 -1.2447 H 1 LIG1 0.0622 26 H -3.5525 10.8611 -6.3948 H 1 LIG1 0.0245 27 H -3.1870 10.8358 -4.6756 H 1 LIG1 0.0245 28 H -1.8994 11.1210 -5.8450 H 1 LIG1 0.0245 29 H -2.7631 9.0017 -7.9074 H 1 LIG1 0.0245 30 H -1.0900 9.0563 -7.3639 H 1 LIG1 0.0245 31 H -2.0141 7.5573 -7.2621 H 1 LIG1 0.0245 32 H 0.6602 2.4138 -4.1799 H 1 LIG1 0.0637 33 H -1.7681 3.2576 -0.7043 H 1 LIG1 0.0637 34 H 1.3784 7.2169 -2.8630 H 1 LIG1 0.2103 35 H -0.0222 0.7123 -2.7817 H 1 LIG1 0.1733 36 H -3.3290 0.1894 -2.2669 H 1 LIG1 0.0482 37 H -3.7284 0.0355 -0.5413 H 1 LIG1 0.0482 38 H -3.4115 1.6384 -1.2388 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 18 1 5 2 34 1 6 2 7 1 7 5 8 1 8 5 9 1 9 5 23 1 10 6 15 1 11 6 35 1 12 7 8 1 13 7 10 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 13 1 18 9 14 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 16 ar 23 11 24 1 24 12 17 ar 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 16 ar 33 15 17 ar 34 16 32 1 35 17 33 1 36 18 36 1 37 18 37 1 38 18 38 1 @MOLECULE METIPRANOLOL 49 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4108 0.6373 0.9178 O.3 1 LIG1 -0.4891 2 O -1.0674 -2.2058 2.5955 O.3 1 LIG1 -0.3872 3 O 4.9998 3.8240 0.6082 O.3 1 LIG1 -0.4255 4 O 5.9831 2.5768 -1.0619 O.2 1 LIG1 -0.2507 5 N -2.5402 -2.0838 -0.1077 N.3 1 LIG1 -0.3112 6 C -0.9843 -1.1972 1.6086 C.3 1 LIG1 0.1015 7 C -1.1333 -1.8485 0.2219 C.3 1 LIG1 0.0254 8 C -2.7803 -2.7658 -1.3823 C.3 1 LIG1 0.0021 9 C 0.3718 -0.4947 1.7770 C.3 1 LIG1 0.1166 10 C 1.5609 1.3990 0.8661 C.ar 1 LIG1 0.1242 11 C 1.5954 2.4829 -0.0452 C.ar 1 LIG1 -0.0024 12 C 2.7432 3.3142 -0.1267 C.ar 1 LIG1 -0.0015 13 C 3.8383 1.9590 1.5951 C.ar 1 LIG1 -0.0043 14 C 3.8787 3.0297 0.6736 C.ar 1 LIG1 0.1379 15 C -4.2716 -3.1044 -1.5073 C.3 1 LIG1 -0.0499 16 C -2.3047 -1.9315 -2.5850 C.3 1 LIG1 -0.0499 17 C 2.6891 1.1517 1.6842 C.ar 1 LIG1 -0.0133 18 C 0.3876 2.7546 -0.9354 C.3 1 LIG1 -0.0359 19 C 2.7616 4.5057 -1.0787 C.3 1 LIG1 -0.0359 20 C 5.0267 1.6646 2.4938 C.3 1 LIG1 -0.0361 21 C 5.9776 3.5232 -0.2737 C.2 1 LIG1 0.3092 22 C 7.1376 4.5072 -0.2078 C.3 1 LIG1 0.0336 23 H -1.7799 -0.4703 1.7799 H 1 LIG1 0.0640 24 H -0.6981 -1.1817 -0.5219 H 1 LIG1 0.0450 25 H -0.5613 -2.7764 0.1754 H 1 LIG1 0.0450 26 H -2.2318 -3.7086 -1.3867 H 1 LIG1 0.0455 27 H 1.1835 -1.1866 1.5444 H 1 LIG1 0.0723 28 H 0.4887 -0.1671 2.8115 H 1 LIG1 0.0723 29 H -2.9834 -2.6071 0.6400 H 1 LIG1 0.1223 30 H 2.6944 0.3405 2.3958 H 1 LIG1 0.0658 31 H -4.4739 -3.6504 -2.4292 H 1 LIG1 0.0245 32 H -4.6057 -3.7290 -0.6782 H 1 LIG1 0.0245 33 H -4.8850 -2.2025 -1.5143 H 1 LIG1 0.0245 34 H -2.5664 -2.4201 -3.5239 H 1 LIG1 0.0245 35 H -2.7642 -0.9424 -2.5888 H 1 LIG1 0.0245 36 H -1.2229 -1.8005 -2.5894 H 1 LIG1 0.0245 37 H -0.1866 3.5936 -0.5422 H 1 LIG1 0.0279 38 H 0.6982 2.9951 -1.9522 H 1 LIG1 0.0279 39 H -0.2803 1.8969 -1.0107 H 1 LIG1 0.0279 40 H 3.5126 5.2454 -0.8031 H 1 LIG1 0.0279 41 H 2.9748 4.1702 -2.0938 H 1 LIG1 0.0279 42 H 1.8036 5.0253 -1.0803 H 1 LIG1 0.0279 43 H -1.9258 -2.5978 2.5540 H 1 LIG1 0.2100 44 H 4.7814 0.9193 3.2509 H 1 LIG1 0.0279 45 H 5.8611 1.2854 1.9034 H 1 LIG1 0.0279 46 H 5.3512 2.5694 3.0084 H 1 LIG1 0.0279 47 H 7.9093 4.2381 -0.9292 H 1 LIG1 0.0342 48 H 6.7908 5.5159 -0.4320 H 1 LIG1 0.0342 49 H 7.5794 4.5046 0.7887 H 1 LIG1 0.0342 @BOND 1 1 9 1 2 1 10 1 3 2 43 1 4 2 6 1 5 3 14 1 6 3 21 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 29 1 11 6 7 1 12 6 9 1 13 6 23 1 14 7 24 1 15 7 25 1 16 8 15 1 17 8 16 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 11 ar 22 10 17 ar 23 11 12 ar 24 11 18 1 25 12 14 ar 26 12 19 1 27 13 14 ar 28 13 17 ar 29 13 20 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 30 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 22 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE METIPRANOLOL 49 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9472 -0.2236 0.1191 O.3 1 LIG1 -0.4891 2 O -0.4589 -3.1528 1.7124 O.3 1 LIG1 -0.3872 3 O 5.1590 3.4561 0.3010 O.3 1 LIG1 -0.4255 4 O 4.0087 4.9971 1.5713 O.2 1 LIG1 -0.2507 5 N -2.9318 -1.8901 0.4914 N.3 1 LIG1 -0.3112 6 C -0.4416 -2.0543 0.8226 C.3 1 LIG1 0.1015 7 C -1.7330 -1.2367 1.0322 C.3 1 LIG1 0.0254 8 C -3.0102 -2.0694 -0.9649 C.3 1 LIG1 0.0021 9 C 0.8156 -1.2237 1.1209 C.3 1 LIG1 0.1166 10 C 1.9972 0.6690 0.1984 C.ar 1 LIG1 0.1242 11 C 2.0814 1.6801 -0.7900 C.ar 1 LIG1 -0.0024 12 C 3.1520 2.6122 -0.7724 C.ar 1 LIG1 -0.0015 13 C 4.0404 1.5428 1.2443 C.ar 1 LIG1 -0.0043 14 C 4.1148 2.5613 0.2673 C.ar 1 LIG1 0.1379 15 C -4.3105 -2.8049 -1.3146 C.3 1 LIG1 -0.0499 16 C -2.9146 -0.7342 -1.7238 C.3 1 LIG1 -0.0499 17 C 2.9875 0.6099 1.2081 C.ar 1 LIG1 -0.0133 18 C 1.0162 1.7567 -1.8784 C.3 1 LIG1 -0.0359 19 C 3.2642 3.6729 -1.8628 C.3 1 LIG1 -0.0359 20 C 5.0864 1.4430 2.3409 C.3 1 LIG1 -0.0361 21 C 5.0133 4.6235 0.9645 C.2 1 LIG1 0.3092 22 C 6.2653 5.4872 0.8954 C.3 1 LIG1 0.0336 23 H -0.3644 -2.4323 -0.1959 H 1 LIG1 0.0640 24 H -1.8710 -1.0532 2.0983 H 1 LIG1 0.0450 25 H -1.6211 -0.2485 0.5872 H 1 LIG1 0.0450 26 H -2.1931 -2.7070 -1.3000 H 1 LIG1 0.0455 27 H 1.6950 -1.8699 1.1037 H 1 LIG1 0.0723 28 H 0.7422 -0.7732 2.1124 H 1 LIG1 0.0723 29 H -3.0390 -2.7944 0.9410 H 1 LIG1 0.1223 30 H 2.9596 -0.1511 1.9725 H 1 LIG1 0.0658 31 H -4.3804 -2.9906 -2.3867 H 1 LIG1 0.0245 32 H -4.3649 -3.7710 -0.8117 H 1 LIG1 0.0245 33 H -5.1864 -2.2255 -1.0200 H 1 LIG1 0.0245 34 H -3.0696 -0.8829 -2.7927 H 1 LIG1 0.0245 35 H -3.6661 -0.0242 -1.3767 H 1 LIG1 0.0245 36 H -1.9342 -0.2723 -1.6101 H 1 LIG1 0.0245 37 H 0.7239 2.7895 -2.0680 H 1 LIG1 0.0279 38 H 1.3966 1.3295 -2.8063 H 1 LIG1 0.0279 39 H 0.1054 1.2223 -1.6111 H 1 LIG1 0.0279 40 H 4.2727 4.0765 -1.9468 H 1 LIG1 0.0279 41 H 3.0143 3.2621 -2.8408 H 1 LIG1 0.0279 42 H 2.5861 4.4999 -1.6513 H 1 LIG1 0.0279 43 H 0.3160 -3.6731 1.5638 H 1 LIG1 0.2100 44 H 4.9813 0.5203 2.9121 H 1 LIG1 0.0279 45 H 6.0902 1.4602 1.9156 H 1 LIG1 0.0279 46 H 4.9900 2.2813 3.0313 H 1 LIG1 0.0279 47 H 7.1122 4.9612 1.3362 H 1 LIG1 0.0342 48 H 6.5043 5.7243 -0.1413 H 1 LIG1 0.0342 49 H 6.1168 6.4206 1.4386 H 1 LIG1 0.0342 @BOND 1 1 9 1 2 1 10 1 3 2 43 1 4 2 6 1 5 3 14 1 6 3 21 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 29 1 11 6 7 1 12 6 9 1 13 6 23 1 14 7 24 1 15 7 25 1 16 8 15 1 17 8 16 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 11 ar 22 10 17 ar 23 11 12 ar 24 11 18 1 25 12 14 ar 26 12 19 1 27 13 14 ar 28 13 17 ar 29 13 20 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 30 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 22 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE BISOPROLOL 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.3543 0.2231 0.9395 C.ar 1 LIG1 -0.0529 2 C 0.7170 -0.2483 -0.2255 C.ar 1 LIG1 -0.0217 3 C 0.6528 0.5818 -1.3633 C.ar 1 LIG1 -0.0529 4 C 1.2052 1.8772 -1.3323 C.ar 1 LIG1 -0.0196 5 C 1.8384 2.3596 -0.1593 C.ar 1 LIG1 0.1206 6 C 1.9064 1.5181 0.9697 C.ar 1 LIG1 -0.0196 7 C 0.1399 -1.6511 -0.2630 C.3 1 LIG1 0.0728 8 O -1.0354 -1.7235 -1.0541 O.3 1 LIG1 -0.3729 9 C -1.5747 -3.0333 -1.1218 C.3 1 LIG1 0.0714 10 C -2.8220 -3.0137 -2.0102 C.3 1 LIG1 0.0713 11 O -2.4166 -2.8901 -3.3663 O.3 1 LIG1 -0.3748 12 C -3.4854 -2.7929 -4.2991 C.3 1 LIG1 0.0532 13 O 2.4049 3.6105 -0.0408 O.3 1 LIG1 -0.4894 14 C 2.3475 4.4875 -1.1596 C.3 1 LIG1 0.1166 15 C 3.0478 5.8159 -0.8242 C.3 1 LIG1 0.1015 16 C 4.4115 5.6232 -0.1360 C.3 1 LIG1 0.0254 17 N 5.2725 6.7933 -0.3185 N.3 1 LIG1 -0.3112 18 C 6.6406 6.6534 0.1870 C.3 1 LIG1 0.0021 19 C 7.4663 7.8788 -0.2262 C.3 1 LIG1 -0.0499 20 C -2.9127 -2.1571 -5.5711 C.3 1 LIG1 -0.0390 21 C -4.0861 -4.1785 -4.5870 C.3 1 LIG1 -0.0390 22 C 6.6759 6.4565 1.7128 C.3 1 LIG1 -0.0499 23 O 2.1871 6.5796 -0.0027 O.3 1 LIG1 -0.3872 24 H 3.1791 6.3650 -1.7577 H 1 LIG1 0.0640 25 H 1.4215 -0.4057 1.8152 H 1 LIG1 0.0622 26 H 0.1781 0.2276 -2.2668 H 1 LIG1 0.0622 27 H 1.1311 2.4802 -2.2242 H 1 LIG1 0.0654 28 H 2.3891 1.8701 1.8696 H 1 LIG1 0.0654 29 H 0.9008 -2.3228 -0.6631 H 1 LIG1 0.0610 30 H -0.0832 -1.9787 0.7538 H 1 LIG1 0.0610 31 H -0.8411 -3.7414 -1.5104 H 1 LIG1 0.0583 32 H -1.8477 -3.3605 -0.1175 H 1 LIG1 0.0583 33 H -3.3740 -3.9431 -1.8717 H 1 LIG1 0.0583 34 H -3.4801 -2.1937 -1.7190 H 1 LIG1 0.0583 35 H -4.2606 -2.1301 -3.9109 H 1 LIG1 0.0590 36 H 2.8660 4.0225 -1.9997 H 1 LIG1 0.0723 37 H 1.3157 4.6679 -1.4667 H 1 LIG1 0.0723 38 H 4.2657 5.3953 0.9200 H 1 LIG1 0.0450 39 H 4.9044 4.7548 -0.5751 H 1 LIG1 0.0450 40 H 5.2959 7.0509 -1.2999 H 1 LIG1 0.1223 41 H 7.1008 5.7801 -0.2772 H 1 LIG1 0.0455 42 H 8.5016 7.7832 0.1024 H 1 LIG1 0.0245 43 H 7.4775 8.0004 -1.3098 H 1 LIG1 0.0245 44 H 7.0633 8.7945 0.2084 H 1 LIG1 0.0245 45 H -3.6845 -2.0316 -6.3309 H 1 LIG1 0.0254 46 H -2.4935 -1.1732 -5.3591 H 1 LIG1 0.0254 47 H -2.1193 -2.7717 -5.9974 H 1 LIG1 0.0254 48 H -4.8563 -4.1161 -5.3562 H 1 LIG1 0.0254 49 H -3.3222 -4.8732 -4.9373 H 1 LIG1 0.0254 50 H -4.5507 -4.6116 -3.7019 H 1 LIG1 0.0254 51 H 7.7031 6.4308 2.0773 H 1 LIG1 0.0245 52 H 6.1625 7.2682 2.2296 H 1 LIG1 0.0245 53 H 6.2108 5.5182 2.0142 H 1 LIG1 0.0245 54 H 1.3704 6.7102 -0.4593 H 1 LIG1 0.2100 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 7 1 5 2 3 ar 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 13 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 12 1 24 12 20 1 25 12 21 1 26 12 35 1 27 13 14 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 16 1 32 15 23 1 33 15 24 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 40 1 39 18 19 1 40 18 22 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 54 23 54 1 @MOLECULE BISOPROLOL 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.7116 -0.1475 0.7937 C.ar 1 LIG1 -0.0529 2 C 0.3986 -0.1874 0.2837 C.ar 1 LIG1 -0.0217 3 C -0.2378 1.0162 -0.0830 C.ar 1 LIG1 -0.0529 4 C 0.4369 2.2462 0.0429 C.ar 1 LIG1 -0.0196 5 C 1.7615 2.2902 0.5460 C.ar 1 LIG1 0.1206 6 C 2.3855 1.0825 0.9194 C.ar 1 LIG1 -0.0196 7 C -0.3320 -1.5124 0.1683 C.3 1 LIG1 0.0728 8 O -1.2142 -1.5429 -0.9425 O.3 1 LIG1 -0.3729 9 C -1.9141 -2.7710 -1.0565 C.3 1 LIG1 0.0714 10 C -2.8330 -2.7118 -2.2803 C.3 1 LIG1 0.0713 11 O -2.0421 -2.8293 -3.4547 O.3 1 LIG1 -0.3748 12 C -2.7687 -2.7264 -4.6727 C.3 1 LIG1 0.0532 13 O 2.4947 3.4469 0.7027 O.3 1 LIG1 -0.4894 14 C 1.8997 4.6799 0.3195 C.3 1 LIG1 0.1166 15 C 2.9029 5.8178 0.5652 C.3 1 LIG1 0.1015 16 C 4.0982 5.7598 -0.4009 C.3 1 LIG1 0.0254 17 N 5.1984 6.5962 0.0783 N.3 1 LIG1 -0.3112 18 C 6.3414 6.7123 -0.8310 C.3 1 LIG1 0.0021 19 C 7.3300 7.7483 -0.2803 C.3 1 LIG1 -0.0499 20 C -1.7610 -2.3499 -5.7648 C.3 1 LIG1 -0.0390 21 C -3.4787 -4.0506 -4.9982 C.3 1 LIG1 -0.0390 22 C 7.0363 5.3590 -1.0631 C.3 1 LIG1 -0.0499 23 O 2.2264 7.0435 0.3659 O.3 1 LIG1 -0.3872 24 H 3.2459 5.7714 1.6000 H 1 LIG1 0.0640 25 H 2.2080 -1.0601 1.0896 H 1 LIG1 0.0622 26 H -1.2487 1.0013 -0.4635 H 1 LIG1 0.0622 27 H -0.0863 3.1428 -0.2521 H 1 LIG1 0.0654 28 H 3.3931 1.0999 1.3081 H 1 LIG1 0.0654 29 H 0.3970 -2.3194 0.0771 H 1 LIG1 0.0610 30 H -0.8887 -1.6780 1.0918 H 1 LIG1 0.0610 31 H -1.2233 -3.6117 -1.1380 H 1 LIG1 0.0583 32 H -2.5145 -2.9250 -0.1587 H 1 LIG1 0.0583 33 H -3.5466 -3.5340 -2.2309 H 1 LIG1 0.0583 34 H -3.4029 -1.7814 -2.2800 H 1 LIG1 0.0583 35 H -3.5043 -1.9233 -4.6018 H 1 LIG1 0.0590 36 H 1.6071 4.6588 -0.7319 H 1 LIG1 0.0723 37 H 1.0023 4.8467 0.9180 H 1 LIG1 0.0723 38 H 4.4364 4.7268 -0.4803 H 1 LIG1 0.0450 39 H 3.7871 6.0636 -1.4015 H 1 LIG1 0.0450 40 H 4.8384 7.5217 0.2913 H 1 LIG1 0.1223 41 H 5.9884 7.0806 -1.7953 H 1 LIG1 0.0455 42 H 8.1723 7.8862 -0.9587 H 1 LIG1 0.0245 43 H 6.8523 8.7201 -0.1512 H 1 LIG1 0.0245 44 H 7.7295 7.4416 0.6872 H 1 LIG1 0.0245 45 H -2.2521 -2.2334 -6.7312 H 1 LIG1 0.0254 46 H -1.2661 -1.4074 -5.5291 H 1 LIG1 0.0254 47 H -0.9894 -3.1131 -5.8708 H 1 LIG1 0.0254 48 H -3.9758 -3.9974 -5.9671 H 1 LIG1 0.0254 49 H -2.7698 -4.8783 -5.0335 H 1 LIG1 0.0254 50 H -4.2410 -4.2951 -4.2593 H 1 LIG1 0.0254 51 H 7.9260 5.4806 -1.6815 H 1 LIG1 0.0245 52 H 7.3484 4.9064 -0.1213 H 1 LIG1 0.0245 53 H 6.3882 4.6508 -1.5788 H 1 LIG1 0.0245 54 H 1.5193 7.1020 0.9903 H 1 LIG1 0.2100 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 7 1 5 2 3 ar 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 13 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 12 1 24 12 20 1 25 12 21 1 26 12 35 1 27 13 14 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 16 1 32 15 23 1 33 15 24 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 40 1 39 18 19 1 40 18 22 1 41 18 41 1 42 19 42 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18 C 3.5576 -4.9533 0.1753 C.ar 1 LIG1 0.0243 19 C 4.0044 2.7459 -0.1047 C.ar 1 LIG1 -0.0611 20 C 3.0504 3.7611 0.0927 C.ar 1 LIG1 -0.0598 21 C 3.9891 -5.7324 1.2212 C.ar 1 LIG1 0.0457 22 C 0.4528 -5.6304 1.9289 C.3 1 LIG1 -0.0063 23 H 0.8452 -2.7633 1.0920 H 1 LIG1 0.0398 24 H -0.4544 -2.1768 -1.5836 H 1 LIG1 0.0276 25 H -1.2335 -2.9943 -0.2553 H 1 LIG1 0.0276 26 H -1.7761 -0.4984 -0.5075 H 1 LIG1 0.0328 27 H -1.2835 -1.0085 1.0927 H 1 LIG1 0.0328 28 H 0.4069 -4.6700 -0.7231 H 1 LIG1 0.0499 29 H 1.7703 -3.9742 -1.5414 H 1 LIG1 0.0499 30 H -1.0608 3.1328 0.8880 H 1 LIG1 0.0456 31 H -1.7258 2.2898 -0.5262 H 1 LIG1 0.0456 32 H -1.8624 1.5724 1.0939 H 1 LIG1 0.0456 33 H 4.3452 0.6300 -0.3302 H 1 LIG1 0.0624 34 H 0.9579 4.2080 0.3658 H 1 LIG1 0.0638 35 H 4.1015 -4.4957 -0.6380 H 1 LIG1 0.0825 36 H 5.0498 3.0008 -0.1995 H 1 LIG1 0.0618 37 H 3.3626 4.7937 0.1489 H 1 LIG1 0.0618 38 H 4.9878 -6.0660 1.4617 H 1 LIG1 0.0845 39 H 0.4241 -6.2439 2.8298 H 1 LIG1 0.0307 40 H 0.0499 -4.6471 2.1701 H 1 LIG1 0.0307 41 H -0.1802 -6.0976 1.1745 H 1 LIG1 0.0307 @BOND 1 1 10 2 2 2 8 ar 3 2 13 ar 4 2 14 1 5 3 11 1 6 3 17 ar 7 3 18 ar 8 4 17 ar 9 4 21 ar 10 5 6 1 11 5 10 1 12 5 11 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 9 ar 21 9 10 1 22 9 12 ar 23 11 28 1 24 11 29 1 25 12 13 ar 26 12 15 ar 27 13 16 ar 28 14 30 1 29 14 31 1 30 14 32 1 31 15 19 ar 32 15 33 1 33 16 20 ar 34 16 34 1 35 17 22 1 36 18 21 ar 37 18 35 1 38 19 20 ar 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE ONDANSETRON 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.5566 -1.8722 1.3547 O.2 1 LIG1 -0.2916 2 N 0.1391 1.5131 -0.6959 N.ar 1 LIG1 -0.3462 3 N 1.9226 -4.7430 0.5407 N.ar 1 LIG1 -0.3338 4 N 3.8173 -5.9033 0.7933 N.ar 1 LIG1 -0.2409 5 C 0.6437 -2.6308 0.0806 C.3 1 LIG1 0.0405 6 C -0.8161 -2.1131 0.0229 C.3 1 LIG1 -0.0362 7 C -0.9589 -0.7883 -0.7480 C.3 1 LIG1 -0.0109 8 C 0.1489 0.1525 -0.4039 C.ar 1 LIG1 0.0300 9 C 1.3159 -0.1861 0.2275 C.ar 1 LIG1 0.0461 10 C 1.6060 -1.5525 0.6424 C.2 1 LIG1 0.1702 11 C 0.7175 -3.9789 0.8398 C.3 1 LIG1 0.0342 12 C 2.0650 1.0277 0.3811 C.ar 1 LIG1 0.0106 13 C 1.3090 2.0851 -0.2096 C.ar 1 LIG1 0.0497 14 C -0.9307 2.2167 -1.3803 C.3 1 LIG1 0.0121 15 C 3.3157 1.3613 0.9551 C.ar 1 LIG1 -0.0519 16 C 1.7849 3.4117 -0.2217 C.ar 1 LIG1 -0.0376 17 C 2.8461 -5.2258 1.3973 C.ar 1 LIG1 0.1065 18 C 2.3185 -5.1690 -0.7219 C.ar 1 LIG1 0.0243 19 C 3.7950 2.6861 0.9450 C.ar 1 LIG1 -0.0611 20 C 3.0311 3.7114 0.3575 C.ar 1 LIG1 -0.0598 21 C 3.4886 -5.8691 -0.5567 C.ar 1 LIG1 0.0457 22 C 2.7800 -5.0221 2.8766 C.3 1 LIG1 -0.0063 23 H 0.9534 -2.8051 -0.9499 H 1 LIG1 0.0398 24 H -1.4756 -2.8614 -0.4178 H 1 LIG1 0.0276 25 H -1.1690 -1.9641 1.0447 H 1 LIG1 0.0276 26 H -0.9328 -0.9877 -1.8197 H 1 LIG1 0.0328 27 H -1.9291 -0.3379 -0.5358 H 1 LIG1 0.0328 28 H 0.6295 -3.8158 1.9141 H 1 LIG1 0.0499 29 H -0.1305 -4.6064 0.5632 H 1 LIG1 0.0499 30 H -0.5630 3.1487 -1.8091 H 1 LIG1 0.0456 31 H -1.3272 1.6022 -2.1888 H 1 LIG1 0.0456 32 H -1.7310 2.4403 -0.6748 H 1 LIG1 0.0456 33 H 3.9140 0.5850 1.4091 H 1 LIG1 0.0624 34 H 1.1987 4.1993 -0.6705 H 1 LIG1 0.0638 35 H 1.7513 -4.9425 -1.6126 H 1 LIG1 0.0825 36 H 4.7523 2.9156 1.3897 H 1 LIG1 0.0618 37 H 3.4010 4.7263 0.3517 H 1 LIG1 0.0618 38 H 4.1084 -6.3540 -1.2965 H 1 LIG1 0.0845 39 H 3.6282 -5.5031 3.3644 H 1 LIG1 0.0307 40 H 2.8044 -3.9588 3.1146 H 1 LIG1 0.0307 41 H 1.8624 -5.4546 3.2756 H 1 LIG1 0.0307 @BOND 1 1 10 2 2 2 8 ar 3 2 13 ar 4 2 14 1 5 3 11 1 6 3 17 ar 7 3 18 ar 8 4 17 ar 9 4 21 ar 10 5 6 1 11 5 10 1 12 5 11 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 9 ar 21 9 10 1 22 9 12 ar 23 11 28 1 24 11 29 1 25 12 13 ar 26 12 15 ar 27 13 16 ar 28 14 30 1 29 14 31 1 30 14 32 1 31 15 19 ar 32 15 33 1 33 16 20 ar 34 16 34 1 35 17 22 1 36 18 21 ar 37 18 35 1 38 19 20 ar 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE LOMEFLOXACIN 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0084 1.5615 0.1157 C.ar 1 LIG1 0.1220 2 C 1.4319 -0.4323 0.7804 C.ar 1 LIG1 0.0516 3 N 2.3867 1.4839 -0.3681 N.ar 1 LIG1 -0.3436 4 C 2.5755 0.2035 0.2202 C.ar 1 LIG1 0.0904 5 C 0.0841 0.2181 0.7521 C.ar 1 LIG1 0.2035 6 C 3.8251 -0.4867 0.2835 C.ar 1 LIG1 0.1711 7 C 1.1333 2.0859 -0.3889 C.ar 1 LIG1 0.0229 8 C 3.9402 -1.7605 0.8961 C.ar 1 LIG1 0.1032 9 N 5.2042 -2.3880 0.9387 N.pl3 1 LIG1 -0.3227 10 C 2.7842 -2.3646 1.4405 C.ar 1 LIG1 0.1479 11 C 1.5495 -1.7043 1.3791 C.ar 1 LIG1 -0.0116 12 C -1.2663 2.3189 0.0223 C.2 1 LIG1 0.3420 13 C 5.3649 -3.8350 0.8313 C.3 1 LIG1 0.0275 14 O -0.8989 -0.3445 1.2387 O.2 1 LIG1 -0.2863 15 N 6.9296 -3.7973 2.7322 N.3 1 LIG1 -0.3105 16 O -2.3572 1.9432 0.4479 O.2 1 LIG1 -0.2449 17 F 4.9484 0.0388 -0.2620 F 1 LIG1 -0.2013 18 F 2.8333 -3.5733 2.0485 F 1 LIG1 -0.2034 19 C 6.3132 -1.7028 1.5955 C.3 1 LIG1 0.0249 20 C 3.5184 2.2192 -0.9371 C.3 1 LIG1 0.0206 21 C 5.7379 -4.4562 2.1987 C.3 1 LIG1 0.0205 22 O -1.1443 3.5300 -0.5994 O.3 1 LIG1 -0.4770 23 C 6.6393 -2.3805 2.9404 C.3 1 LIG1 0.0119 24 H 4.9239 -4.3124 2.9093 H 1 LIG1 0.0473 25 C 6.0143 -5.9603 2.0853 C.3 1 LIG1 -0.0482 26 C 4.3567 2.9280 0.1380 C.3 1 LIG1 -0.0471 27 H 1.1546 3.0574 -0.8612 H 1 LIG1 0.0818 28 H 0.6879 -2.1945 1.8092 H 1 LIG1 0.0654 29 H 4.4654 -4.2978 0.4246 H 1 LIG1 0.0479 30 H 6.1574 -4.0322 0.1083 H 1 LIG1 0.0479 31 H 7.1814 -4.2227 3.6129 H 1 LIG1 0.1223 32 H 7.1825 -1.7299 0.9375 H 1 LIG1 0.0476 33 H 6.0831 -0.6519 1.7711 H 1 LIG1 0.0476 34 H 4.1245 1.5809 -1.5768 H 1 LIG1 0.0489 35 H 3.1430 2.9790 -1.6233 H 1 LIG1 0.0489 36 H -1.9682 3.9903 -0.6433 H 1 LIG1 0.2954 37 H 5.8098 -2.2692 3.6403 H 1 LIG1 0.0439 38 H 7.5077 -1.9041 3.3958 H 1 LIG1 0.0439 39 H 6.2645 -6.3910 3.0554 H 1 LIG1 0.0245 40 H 5.1380 -6.4883 1.7084 H 1 LIG1 0.0245 41 H 6.8422 -6.1635 1.4050 H 1 LIG1 0.0245 42 H 5.1880 3.4674 -0.3159 H 1 LIG1 0.0247 43 H 3.7528 3.6519 0.6858 H 1 LIG1 0.0247 44 H 4.7720 2.2304 0.8645 H 1 LIG1 0.0247 @BOND 1 1 5 ar 2 1 7 ar 3 1 12 1 4 2 5 ar 5 2 11 ar 6 2 4 ar 7 3 7 ar 8 3 4 ar 9 3 20 1 10 4 6 ar 11 5 14 2 12 6 8 ar 13 6 17 1 14 7 27 1 15 8 9 1 16 8 10 ar 17 9 13 1 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 28 1 22 12 16 2 23 12 22 1 24 13 21 1 25 13 29 1 26 13 30 1 27 15 23 1 28 15 21 1 29 15 31 1 30 19 23 1 31 19 32 1 32 19 33 1 33 20 26 1 34 20 34 1 35 20 35 1 36 21 25 1 37 21 24 1 38 22 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE LOMEFLOXACIN 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0698 1.4447 -0.4162 C.ar 1 LIG1 0.1220 2 C 1.4996 -0.5531 0.2603 C.ar 1 LIG1 0.0516 3 N 2.4357 1.6847 0.1447 N.ar 1 LIG1 -0.3436 4 C 2.6195 0.3068 0.4377 C.ar 1 LIG1 0.0904 5 C 0.1751 -0.0251 -0.1955 C.ar 1 LIG1 0.2035 6 C 3.8422 -0.2681 0.9007 C.ar 1 LIG1 0.1711 7 C 1.1928 2.1785 -0.2332 C.ar 1 LIG1 0.0229 8 C 3.9594 -1.6584 1.1545 C.ar 1 LIG1 0.1032 9 N 5.1971 -2.1708 1.6007 N.pl3 1 LIG1 -0.3227 10 C 2.8301 -2.4864 0.9605 C.ar 1 LIG1 0.1479 11 C 1.6185 -1.9341 0.5223 C.ar 1 LIG1 -0.0116 12 C -1.1804 2.1073 -0.8184 C.2 1 LIG1 0.3420 13 C 5.2920 -3.2862 2.5378 C.3 1 LIG1 0.0275 14 O -0.7810 -0.7833 -0.3699 O.2 1 LIG1 -0.2863 15 N 7.0143 -4.3260 1.1184 N.3 1 LIG1 -0.3105 16 O -2.2574 1.5435 -1.0045 O.2 1 LIG1 -0.2449 17 F 4.9291 0.5010 1.1518 F 1 LIG1 -0.2013 18 F 2.8838 -3.8225 1.1726 F 1 LIG1 -0.2034 19 C 6.3850 -1.9710 0.7764 C.3 1 LIG1 0.0249 20 C 3.5775 2.6002 0.1291 C.3 1 LIG1 0.0206 21 C 5.7562 -4.5766 1.8207 C.3 1 LIG1 0.0205 22 O -1.0679 3.4596 -0.9822 O.3 1 LIG1 -0.4770 23 C 6.7993 -3.2949 0.1056 C.3 1 LIG1 0.0119 24 H 5.0124 -4.8839 1.0855 H 1 LIG1 0.0473 25 C 5.9625 -5.7336 2.8057 C.3 1 LIG1 -0.0482 26 C 3.8394 3.2264 1.5071 C.3 1 LIG1 -0.0471 27 H 1.2049 3.2515 -0.3624 H 1 LIG1 0.0818 28 H 0.7756 -2.5966 0.3868 H 1 LIG1 0.0654 29 H 6.0119 -3.0149 3.3110 H 1 LIG1 0.0479 30 H 4.3442 -3.4447 3.0525 H 1 LIG1 0.0479 31 H 7.3240 -5.1774 0.6720 H 1 LIG1 0.1223 32 H 6.2130 -1.2185 0.0068 H 1 LIG1 0.0476 33 H 7.1924 -1.5978 1.4075 H 1 LIG1 0.0476 34 H 4.4668 2.1211 -0.2767 H 1 LIG1 0.0489 35 H 3.3743 3.4058 -0.5777 H 1 LIG1 0.0489 36 H -1.8864 3.8546 -1.2402 H 1 LIG1 0.2954 37 H 7.7218 -3.1537 -0.4577 H 1 LIG1 0.0439 38 H 6.0384 -3.6231 -0.6041 H 1 LIG1 0.0439 39 H 6.2779 -6.6410 2.2898 H 1 LIG1 0.0245 40 H 6.7203 -5.4919 3.5519 H 1 LIG1 0.0245 41 H 5.0370 -5.9621 3.3347 H 1 LIG1 0.0245 42 H 4.7012 3.8927 1.4704 H 1 LIG1 0.0247 43 H 2.9815 3.8136 1.8356 H 1 LIG1 0.0247 44 H 4.0327 2.4744 2.2713 H 1 LIG1 0.0247 @BOND 1 1 5 ar 2 1 7 ar 3 1 12 1 4 2 5 ar 5 2 11 ar 6 2 4 ar 7 3 7 ar 8 3 4 ar 9 3 20 1 10 4 6 ar 11 5 14 2 12 6 8 ar 13 6 17 1 14 7 27 1 15 8 9 1 16 8 10 ar 17 9 13 1 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 28 1 22 12 16 2 23 12 22 1 24 13 21 1 25 13 29 1 26 13 30 1 27 15 23 1 28 15 21 1 29 15 31 1 30 19 23 1 31 19 32 1 32 19 33 1 33 20 26 1 34 20 34 1 35 20 35 1 36 21 25 1 37 21 24 1 38 22 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE PHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.2423 0.2247 0.2611 H 1 LIG1 0.0413 2 C 0.0687 1.2956 0.1378 C.3 1 LIG1 0.0275 3 C 1.4713 1.9277 -0.0035 C.3 1 LIG1 -0.0279 4 N -0.6045 0.4421 -2.0445 N.ar 1 LIG1 -0.2593 5 C -0.7393 1.4470 -1.1484 C.ar 1 LIG1 0.0487 6 C -0.7078 1.7240 1.3852 C.ar 1 LIG1 -0.0384 7 C 2.4007 1.6411 1.1940 C.3 1 LIG1 -0.0008 8 N 3.6737 2.3524 1.0876 N.3 1 LIG1 -0.3083 9 C -1.2787 0.5286 -3.2109 C.ar 1 LIG1 0.0279 10 C -1.5401 2.5852 -1.3975 C.ar 1 LIG1 -0.0398 11 C -0.6660 3.0537 1.8663 C.ar 1 LIG1 -0.0579 12 C -1.4929 0.7709 2.0710 C.ar 1 LIG1 -0.0579 13 C 4.3701 2.2755 2.3651 C.3 1 LIG1 -0.0130 14 C 4.5299 1.7660 0.0623 C.3 1 LIG1 -0.0130 15 C -2.1084 1.6161 -3.5447 C.ar 1 LIG1 -0.0436 16 C -1.3924 3.4193 3.0161 C.ar 1 LIG1 -0.0615 17 C -2.2388 2.6661 -2.6169 C.ar 1 LIG1 -0.0586 18 C -2.2194 1.1367 3.2206 C.ar 1 LIG1 -0.0615 19 C -2.1688 2.4611 3.6944 C.ar 1 LIG1 -0.0617 20 H 1.9244 1.5330 -0.9128 H 1 LIG1 0.0287 21 H 1.3843 3.0034 -0.1588 H 1 LIG1 0.0287 22 H 1.9040 1.9694 2.1074 H 1 LIG1 0.0427 23 H 2.5711 0.5687 1.3022 H 1 LIG1 0.0427 24 H -1.1515 -0.2934 -3.8997 H 1 LIG1 0.0829 25 H -1.6211 3.3851 -0.6775 H 1 LIG1 0.0636 26 H -0.0813 3.8054 1.3580 H 1 LIG1 0.0620 27 H -1.5428 -0.2481 1.7159 H 1 LIG1 0.0620 28 H 5.3200 2.8093 2.3178 H 1 LIG1 0.0391 29 H 3.7758 2.7348 3.1559 H 1 LIG1 0.0391 30 H 4.5729 1.2412 2.6471 H 1 LIG1 0.0391 31 H 5.4937 2.2757 0.0345 H 1 LIG1 0.0391 32 H 4.7121 0.7073 0.2527 H 1 LIG1 0.0391 33 H 4.0893 1.8652 -0.9290 H 1 LIG1 0.0391 34 H -2.6288 1.6446 -4.4905 H 1 LIG1 0.0633 35 H -1.3547 4.4366 3.3769 H 1 LIG1 0.0618 36 H -2.8616 3.5205 -2.8376 H 1 LIG1 0.0619 37 H -2.8166 0.4007 3.7385 H 1 LIG1 0.0618 38 H -2.7261 2.7420 4.5759 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 20 1 7 3 21 1 8 4 5 ar 9 4 9 ar 10 5 10 ar 11 6 11 ar 12 6 12 ar 13 7 8 1 14 7 22 1 15 7 23 1 16 8 13 1 17 8 14 1 18 9 15 ar 19 9 24 1 20 10 17 ar 21 10 25 1 22 11 16 ar 23 11 26 1 24 12 18 ar 25 12 27 1 26 13 28 1 27 13 29 1 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 17 ar 33 15 34 1 34 16 19 ar 35 16 35 1 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE PHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H -0.0218 3.5434 0.1687 H 1 LIG1 0.0413 2 C -0.0230 2.4545 0.0879 C.3 1 LIG1 0.0275 3 C 1.4623 2.0440 -0.0140 C.3 1 LIG1 -0.0279 4 N -0.7854 3.1042 -2.1349 N.ar 1 LIG1 -0.2593 5 C -0.7782 2.1281 -1.1978 C.ar 1 LIG1 0.0487 6 C -0.7385 1.9578 1.3463 C.ar 1 LIG1 -0.0384 7 C 2.3082 2.5034 1.1911 C.3 1 LIG1 -0.0008 8 N 3.7335 2.2441 0.9953 N.3 1 LIG1 -0.3083 9 C -1.4202 2.8673 -3.3025 C.ar 1 LIG1 0.0279 10 C -1.3914 0.8711 -1.4049 C.ar 1 LIG1 -0.0398 11 C -1.6717 2.8014 1.9885 C.ar 1 LIG1 -0.0579 12 C -0.4946 0.6708 1.8806 C.ar 1 LIG1 -0.0579 13 C 4.4913 2.9594 2.0135 C.3 1 LIG1 -0.0130 14 C 4.0354 0.8217 1.1131 C.3 1 LIG1 -0.0130 15 C -2.0684 1.6525 -3.5968 C.ar 1 LIG1 -0.0436 16 C -2.3459 2.3706 3.1475 C.ar 1 LIG1 -0.0615 17 C -2.0507 0.6339 -2.6260 C.ar 1 LIG1 -0.0586 18 C -1.1688 0.2402 3.0396 C.ar 1 LIG1 -0.0615 19 C -2.0941 1.0900 3.6742 C.ar 1 LIG1 -0.0617 20 H 1.5316 0.9655 -0.1495 H 1 LIG1 0.0287 21 H 1.8831 2.4843 -0.9193 H 1 LIG1 0.0287 22 H 2.1638 3.5780 1.3127 H 1 LIG1 0.0427 23 H 1.9661 2.0373 2.1162 H 1 LIG1 0.0427 24 H -1.4099 3.6702 -4.0247 H 1 LIG1 0.0829 25 H -1.3603 0.0985 -0.6521 H 1 LIG1 0.0636 26 H -1.8762 3.7856 1.5927 H 1 LIG1 0.0620 27 H 0.2068 0.0012 1.4062 H 1 LIG1 0.0620 28 H 5.5613 2.7920 1.8844 H 1 LIG1 0.0391 29 H 4.3167 4.0334 1.9396 H 1 LIG1 0.0391 30 H 4.2135 2.6364 3.0180 H 1 LIG1 0.0391 31 H 5.1082 0.6513 1.0153 H 1 LIG1 0.0391 32 H 3.7160 0.4249 2.0779 H 1 LIG1 0.0391 33 H 3.5486 0.2450 0.3276 H 1 LIG1 0.0391 34 H -2.5636 1.5056 -4.5451 H 1 LIG1 0.0633 35 H -3.0574 3.0231 3.6318 H 1 LIG1 0.0618 36 H -2.5318 -0.3143 -2.8154 H 1 LIG1 0.0619 37 H -0.9767 -0.7439 3.4411 H 1 LIG1 0.0618 38 H -2.6114 0.7592 4.5628 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 20 1 7 3 21 1 8 4 5 ar 9 4 9 ar 10 5 10 ar 11 6 11 ar 12 6 12 ar 13 7 8 1 14 7 22 1 15 7 23 1 16 8 13 1 17 8 14 1 18 9 15 ar 19 9 24 1 20 10 17 ar 21 10 25 1 22 11 16 ar 23 11 26 1 24 12 18 ar 25 12 27 1 26 13 28 1 27 13 29 1 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 17 ar 33 15 34 1 34 16 19 ar 35 16 35 1 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE LEVAMISOLE 26 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1061 1.4657 0.3179 C.2 1 LIG1 0.1526 2 N 0.1215 0.2037 0.0659 N.2 1 LIG1 -0.2537 3 N 1.3157 2.1055 0.3846 N.pl3 1 LIG1 -0.3070 4 C 1.5276 -0.1508 -0.0545 C.3 1 LIG1 0.0939 5 C 2.2601 1.1960 -0.2100 C.3 1 LIG1 0.0405 6 S -1.2060 2.6787 0.5710 S.3 1 LIG1 -0.0892 7 C 1.7987 -1.1243 -1.1935 C.ar 1 LIG1 -0.0216 8 C 1.2923 3.5374 0.1499 C.3 1 LIG1 0.0234 9 C -0.0313 4.0488 0.7381 C.3 1 LIG1 0.0167 10 C 2.5351 -2.3045 -0.9536 C.ar 1 LIG1 -0.0565 11 C 1.3254 -0.8558 -2.4974 C.ar 1 LIG1 -0.0565 12 C 2.7934 -3.2068 -2.0040 C.ar 1 LIG1 -0.0614 13 C 1.5838 -1.7582 -3.5474 C.ar 1 LIG1 -0.0614 14 C 2.3178 -2.9342 -3.3010 C.ar 1 LIG1 -0.0617 15 H 1.8393 -0.6166 0.8827 H 1 LIG1 0.0611 16 H 2.4048 1.4653 -1.2575 H 1 LIG1 0.0489 17 H 3.2272 1.2066 0.2934 H 1 LIG1 0.0489 18 H 1.3325 3.7239 -0.9241 H 1 LIG1 0.0472 19 H 2.1519 4.0255 0.6097 H 1 LIG1 0.0472 20 H -0.3883 4.9506 0.2406 H 1 LIG1 0.0396 21 H 0.0872 4.2690 1.7994 H 1 LIG1 0.0396 22 H 2.9057 -2.5236 0.0371 H 1 LIG1 0.0621 23 H 0.7615 0.0442 -2.6948 H 1 LIG1 0.0621 24 H 3.3568 -4.1085 -1.8144 H 1 LIG1 0.0618 25 H 1.2185 -1.5479 -4.5418 H 1 LIG1 0.0618 26 H 2.5159 -3.6264 -4.1060 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 1 3 1 6 1 4 2 4 1 5 3 5 1 6 3 8 1 7 4 7 1 8 4 5 1 9 4 15 1 10 5 16 1 11 5 17 1 12 6 9 1 13 7 10 ar 14 7 11 ar 15 8 9 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 10 12 ar 21 10 22 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 14 ar 27 13 25 1 28 14 26 1 @MOLECULE LEVAMISOLE 26 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1601 2.1553 -0.6389 C.2 1 LIG1 0.1526 2 N 2.1060 1.5682 -1.2833 N.2 1 LIG1 -0.2537 3 N 0.6893 1.5315 0.4822 N.pl3 1 LIG1 -0.3070 4 C 2.4187 0.3561 -0.5368 C.3 1 LIG1 0.0939 5 C 1.6107 0.4655 0.7768 C.3 1 LIG1 0.0405 6 S 0.2727 3.7124 -0.8453 S.3 1 LIG1 -0.0892 7 C 2.0977 -0.8966 -1.3473 C.ar 1 LIG1 -0.0216 8 C 0.0150 2.3652 1.4585 C.3 1 LIG1 0.0234 9 C -0.7095 3.4592 0.6585 C.3 1 LIG1 0.0167 10 C 3.1352 -1.7843 -1.7070 C.ar 1 LIG1 -0.0565 11 C 0.7727 -1.1855 -1.7462 C.ar 1 LIG1 -0.0565 12 C 2.8528 -2.9448 -2.4537 C.ar 1 LIG1 -0.0614 13 C 0.4905 -2.3458 -2.4928 C.ar 1 LIG1 -0.0614 14 C 1.5305 -3.2262 -2.8466 C.ar 1 LIG1 -0.0617 15 H 3.4822 0.3507 -0.2931 H 1 LIG1 0.0611 16 H 2.2499 0.7587 1.6108 H 1 LIG1 0.0489 17 H 1.0953 -0.4587 1.0400 H 1 LIG1 0.0489 18 H 0.7583 2.8043 2.1251 H 1 LIG1 0.0472 19 H -0.6794 1.7814 2.0633 H 1 LIG1 0.0472 20 H -0.8252 4.3829 1.2257 H 1 LIG1 0.0396 21 H -1.7011 3.1154 0.3627 H 1 LIG1 0.0396 22 H 4.1540 -1.5791 -1.4126 H 1 LIG1 0.0621 23 H -0.0331 -0.5167 -1.4819 H 1 LIG1 0.0621 24 H 3.6515 -3.6191 -2.7254 H 1 LIG1 0.0618 25 H -0.5243 -2.5598 -2.7944 H 1 LIG1 0.0618 26 H 1.3143 -4.1160 -3.4194 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 1 3 1 6 1 4 2 4 1 5 3 5 1 6 3 8 1 7 4 7 1 8 4 5 1 9 4 15 1 10 5 16 1 11 5 17 1 12 6 9 1 13 7 10 ar 14 7 11 ar 15 8 9 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 10 12 ar 21 10 22 1 22 11 13 ar 23 11 23 1 24 12 14 ar 25 12 24 1 26 13 14 ar 27 13 25 1 28 14 26 1 @MOLECULE AZELASTINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.5319 1.0751 -0.2992 N.ar 1 LIG1 -0.2256 2 N -1.6731 -0.1708 0.2916 N.ar 1 LIG1 -0.1720 3 C -0.7731 1.3129 -1.4080 C.ar 1 LIG1 0.2753 4 C -1.1028 -1.2384 -0.1658 C.ar 1 LIG1 0.0738 5 C -0.0982 0.1052 -2.0001 C.ar 1 LIG1 0.0498 6 C -0.2677 -1.1585 -1.3846 C.ar 1 LIG1 0.0106 7 C -2.2797 2.1432 0.3990 C.3 1 LIG1 0.0576 8 N -2.4488 5.4340 0.8154 N.3 1 LIG1 -0.3053 9 O -0.6268 2.4220 -1.9221 O.2 1 LIG1 -0.2655 10 C -1.2971 -2.5328 0.5919 C.3 1 LIG1 0.0171 11 C -1.3525 3.2149 1.0312 C.3 1 LIG1 -0.0176 12 C -1.3297 4.6048 0.3658 C.3 1 LIG1 0.0005 13 C -0.0489 -3.0055 1.3259 C.ar 1 LIG1 -0.0414 14 C 2.2558 -3.9000 2.6960 C.ar 1 LIG1 0.0410 15 CL 3.6651 -4.4450 3.5288 Cl 1 LIG1 -0.0835 16 H -2.7621 1.6744 1.2602 H 1 LIG1 0.0546 17 C 0.6948 0.2209 -3.1643 C.ar 1 LIG1 -0.0487 18 C 0.4664 -4.2977 1.0855 C.ar 1 LIG1 -0.0568 19 C 0.5911 -2.1688 2.2677 C.ar 1 LIG1 -0.0568 20 C 1.7414 -2.6136 2.9478 C.ar 1 LIG1 -0.0431 21 C 1.6168 -4.7422 1.7657 C.ar 1 LIG1 -0.0431 22 C -3.6583 5.1888 0.0310 C.3 1 LIG1 -0.0013 23 C 0.3503 -2.2960 -1.9542 C.ar 1 LIG1 -0.0521 24 C -2.0891 6.8379 0.6544 C.3 1 LIG1 -0.0128 25 C -4.2537 3.7873 0.2442 C.3 1 LIG1 -0.0383 26 C -3.4531 2.6771 -0.4514 C.3 1 LIG1 -0.0292 27 C 1.3127 -0.9157 -3.7180 C.ar 1 LIG1 -0.0610 28 C 1.1385 -2.1737 -3.1140 C.ar 1 LIG1 -0.0611 29 H -2.0763 -2.4095 1.3459 H 1 LIG1 0.0377 30 H -1.6638 -3.3070 -0.0829 H 1 LIG1 0.0377 31 H -1.6226 3.3428 2.0806 H 1 LIG1 0.0298 32 H -0.3322 2.8304 1.0637 H 1 LIG1 0.0298 33 H -1.2810 4.5529 -0.7218 H 1 LIG1 0.0427 34 H -0.4016 5.0817 0.6845 H 1 LIG1 0.0427 35 H 0.8337 1.1796 -3.6430 H 1 LIG1 0.0625 36 H -0.0166 -4.9535 0.3760 H 1 LIG1 0.0621 37 H 0.2026 -1.1814 2.4712 H 1 LIG1 0.0621 38 H 2.2273 -1.9670 3.6635 H 1 LIG1 0.0632 39 H 2.0076 -5.7306 1.5735 H 1 LIG1 0.0632 40 H -4.4121 5.9162 0.3358 H 1 LIG1 0.0426 41 H -3.4709 5.3680 -1.0291 H 1 LIG1 0.0426 42 H 0.2305 -3.2747 -1.5165 H 1 LIG1 0.0624 43 H -2.9004 7.4858 0.9883 H 1 LIG1 0.0391 44 H -1.2116 7.0826 1.2541 H 1 LIG1 0.0391 45 H -1.8679 7.0756 -0.3874 H 1 LIG1 0.0391 46 H -4.3845 3.5737 1.3059 H 1 LIG1 0.0278 47 H -5.2572 3.7918 -0.1824 H 1 LIG1 0.0278 48 H -3.1175 3.0299 -1.4265 H 1 LIG1 0.0286 49 H -4.1241 1.8425 -0.6591 H 1 LIG1 0.0286 50 H 1.9173 -0.8223 -4.6082 H 1 LIG1 0.0618 51 H 1.6090 -3.0471 -3.5411 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 1 4 2 4 ar 5 3 5 ar 6 3 9 2 7 4 10 1 8 4 6 ar 9 5 6 ar 10 5 17 ar 11 6 23 ar 12 7 11 1 13 7 26 1 14 7 16 1 15 8 12 1 16 8 24 1 17 8 22 1 18 10 13 1 19 10 29 1 20 10 30 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 33 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 21 ar 29 14 15 1 30 14 20 ar 31 17 27 ar 32 17 35 1 33 18 21 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 38 1 38 21 39 1 39 22 25 1 40 22 40 1 41 22 41 1 42 23 28 ar 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 28 ar 53 27 50 1 54 28 51 1 @MOLECULE AZELASTINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1937 2.0203 -0.3503 N.ar 1 LIG1 -0.2256 2 N -0.6671 0.9950 0.4541 N.ar 1 LIG1 -0.1720 3 C 1.1144 2.1793 -0.6989 C.ar 1 LIG1 0.2753 4 C 0.0952 0.0683 0.9362 C.ar 1 LIG1 0.0738 5 C 2.0544 1.1321 -0.1649 C.ar 1 LIG1 0.0498 6 C 1.5464 0.0896 0.6480 C.ar 1 LIG1 0.0106 7 C -1.2364 2.9630 -0.8057 C.3 1 LIG1 0.0576 8 N -4.1483 4.1815 0.3533 N.3 1 LIG1 -0.3053 9 O 1.5388 3.1024 -1.3961 O.2 1 LIG1 -0.2655 10 C -0.5472 -1.0258 1.7586 C.3 1 LIG1 0.0171 11 C -1.6956 3.8527 0.3706 C.3 1 LIG1 -0.0176 12 C -2.8603 4.7997 0.0388 C.3 1 LIG1 0.0005 13 C -0.6261 -2.3630 1.0342 C.ar 1 LIG1 -0.0414 14 C -0.7852 -4.8518 -0.2951 C.ar 1 LIG1 0.0410 15 CL -0.8783 -6.3707 -1.1082 Cl 1 LIG1 -0.0835 16 H -0.8118 3.6437 -1.5451 H 1 LIG1 0.0546 17 C 3.4353 1.1840 -0.4619 C.ar 1 LIG1 -0.0487 18 C -1.3013 -2.4693 -0.2024 C.ar 1 LIG1 -0.0568 19 C -0.0429 -3.5143 1.6060 C.ar 1 LIG1 -0.0568 20 C -0.1192 -4.7540 0.9419 C.ar 1 LIG1 -0.0431 21 C -1.3776 -3.7090 -0.8661 C.ar 1 LIG1 -0.0431 22 C -4.5686 3.2161 -0.6617 C.3 1 LIG1 -0.0013 23 C 2.4339 -0.8832 1.1639 C.ar 1 LIG1 -0.0521 24 C -5.1631 5.2248 0.4364 C.3 1 LIG1 -0.0128 25 C -3.6568 1.9784 -0.7522 C.3 1 LIG1 -0.0383 26 C -2.3746 2.2324 -1.5635 C.3 1 LIG1 -0.0292 27 C 4.3086 0.2065 0.0499 C.ar 1 LIG1 -0.0610 28 C 3.8080 -0.8254 0.8638 C.ar 1 LIG1 -0.0611 29 H -0.0295 -1.1304 2.7126 H 1 LIG1 0.0377 30 H -1.5716 -0.7472 2.0114 H 1 LIG1 0.0377 31 H -1.9465 3.2544 1.2480 H 1 LIG1 0.0298 32 H -0.8419 4.4588 0.6762 H 1 LIG1 0.0298 33 H -2.8211 5.1520 -0.9932 H 1 LIG1 0.0427 34 H -2.7449 5.6817 0.6706 H 1 LIG1 0.0427 35 H 3.8359 1.9731 -1.0819 H 1 LIG1 0.0625 36 H -1.7625 -1.5992 -0.6471 H 1 LIG1 0.0621 37 H 0.4681 -3.4520 2.5556 H 1 LIG1 0.0621 38 H 0.3328 -5.6300 1.3834 H 1 LIG1 0.0632 39 H -1.8923 -3.7820 -1.8129 H 1 LIG1 0.0632 40 H -5.5685 2.8697 -0.3962 H 1 LIG1 0.0426 41 H -4.6609 3.6984 -1.6362 H 1 LIG1 0.0426 42 H 2.0800 -1.6834 1.7949 H 1 LIG1 0.0624 43 H -6.1350 4.7992 0.6893 H 1 LIG1 0.0391 44 H -4.9122 5.9463 1.2147 H 1 LIG1 0.0391 45 H -5.2604 5.7617 -0.5085 H 1 LIG1 0.0391 46 H -3.4361 1.5731 0.2359 H 1 LIG1 0.0278 47 H -4.2190 1.1987 -1.2669 H 1 LIG1 0.0278 48 H -2.6390 2.8105 -2.4499 H 1 LIG1 0.0286 49 H -2.0034 1.2851 -1.9574 H 1 LIG1 0.0286 50 H 5.3632 0.2507 -0.1796 H 1 LIG1 0.0618 51 H 4.4786 -1.5736 1.2600 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 1 4 2 4 ar 5 3 5 ar 6 3 9 2 7 4 10 1 8 4 6 ar 9 5 6 ar 10 5 17 ar 11 6 23 ar 12 7 11 1 13 7 26 1 14 7 16 1 15 8 12 1 16 8 24 1 17 8 22 1 18 10 13 1 19 10 29 1 20 10 30 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 33 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 21 ar 29 14 15 1 30 14 20 ar 31 17 27 ar 32 17 35 1 33 18 21 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 38 1 38 21 39 1 39 22 25 1 40 22 40 1 41 22 41 1 42 23 28 ar 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 28 ar 53 27 50 1 54 28 51 1 @MOLECULE PHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H -0.1873 0.1841 0.5243 H 1 LIG1 0.0413 2 C -0.0251 1.2541 0.6697 C.3 1 LIG1 0.0275 3 C 1.4419 1.3927 1.1320 C.3 1 LIG1 -0.0279 4 N -1.3859 0.7035 2.6163 N.ar 1 LIG1 -0.2593 5 C -0.9954 1.6822 1.7675 C.ar 1 LIG1 0.0487 6 C -0.3316 1.8959 -0.6854 C.ar 1 LIG1 -0.0384 7 C 2.4579 0.8160 0.1249 C.3 1 LIG1 -0.0008 8 N 3.8200 0.8145 0.6556 N.3 1 LIG1 -0.3083 9 C -2.2282 1.0245 3.6212 C.ar 1 LIG1 0.0279 10 C -1.4208 3.0233 1.9067 C.ar 1 LIG1 -0.0398 11 C -1.2155 1.2447 -1.5739 C.ar 1 LIG1 -0.0579 12 C 0.2430 3.1303 -1.0699 C.ar 1 LIG1 -0.0579 13 C 4.6650 -0.0023 -0.2056 C.3 1 LIG1 -0.0130 14 C 4.3750 2.1630 0.6974 C.3 1 LIG1 -0.0130 15 C -2.7145 2.3286 3.8345 C.ar 1 LIG1 -0.0436 16 C -1.5169 1.8123 -2.8270 C.ar 1 LIG1 -0.0615 17 C -2.2990 3.3480 2.9580 C.ar 1 LIG1 -0.0586 18 C -0.0584 3.6977 -2.3230 C.ar 1 LIG1 -0.0615 19 C -0.9376 3.0388 -3.2027 C.ar 1 LIG1 -0.0617 20 H 1.6571 2.4388 1.3459 H 1 LIG1 0.0287 21 H 1.5586 0.8660 2.0803 H 1 LIG1 0.0287 22 H 2.1682 -0.2132 -0.0923 H 1 LIG1 0.0427 23 H 2.4256 1.3546 -0.8231 H 1 LIG1 0.0427 24 H -2.5223 0.2176 4.2759 H 1 LIG1 0.0829 25 H -1.0848 3.7938 1.2298 H 1 LIG1 0.0636 26 H -1.6691 0.3043 -1.2964 H 1 LIG1 0.0620 27 H 0.9152 3.6549 -0.4080 H 1 LIG1 0.0620 28 H 5.6873 -0.0299 0.1736 H 1 LIG1 0.0391 29 H 4.3007 -1.0296 -0.2398 H 1 LIG1 0.0391 30 H 4.6889 0.3857 -1.2251 H 1 LIG1 0.0391 31 H 5.4078 2.1385 1.0471 H 1 LIG1 0.0391 32 H 4.3621 2.6303 -0.2884 H 1 LIG1 0.0391 33 H 3.8210 2.8003 1.3856 H 1 LIG1 0.0391 34 H -3.3868 2.5410 4.6525 H 1 LIG1 0.0633 35 H -2.1937 1.3065 -3.4999 H 1 LIG1 0.0618 36 H -2.6455 4.3623 3.0910 H 1 LIG1 0.0619 37 H 0.3846 4.6403 -2.6088 H 1 LIG1 0.0618 38 H -1.1689 3.4745 -4.1636 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 20 1 7 3 21 1 8 4 5 ar 9 4 9 ar 10 5 10 ar 11 6 11 ar 12 6 12 ar 13 7 8 1 14 7 22 1 15 7 23 1 16 8 13 1 17 8 14 1 18 9 15 ar 19 9 24 1 20 10 17 ar 21 10 25 1 22 11 16 ar 23 11 26 1 24 12 18 ar 25 12 27 1 26 13 28 1 27 13 29 1 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 17 ar 33 15 34 1 34 16 19 ar 35 16 35 1 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE PHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.6354 3.4046 0.7111 H 1 LIG1 0.0413 2 C 0.2624 2.3785 0.7169 C.3 1 LIG1 0.0275 3 C 1.4601 1.5060 1.1539 C.3 1 LIG1 -0.0279 4 N -0.7884 3.2867 2.7207 N.ar 1 LIG1 -0.2593 5 C -0.8570 2.3422 1.7542 C.ar 1 LIG1 0.0487 6 C -0.2347 2.1225 -0.7078 C.ar 1 LIG1 -0.0384 7 C 2.6952 1.6519 0.2411 C.3 1 LIG1 -0.0008 8 N 3.7652 0.7251 0.6075 N.3 1 LIG1 -0.3083 9 C -1.7392 3.2936 3.6790 C.ar 1 LIG1 0.0279 10 C -1.8710 1.3576 1.7242 C.ar 1 LIG1 -0.0398 11 C -0.2929 0.8177 -1.2513 C.ar 1 LIG1 -0.0579 12 C -0.6536 3.2145 -1.4996 C.ar 1 LIG1 -0.0579 13 C 4.7636 0.7075 -0.4535 C.3 1 LIG1 -0.0130 14 C 4.4202 1.1278 1.8472 C.3 1 LIG1 -0.0130 15 C -2.7939 2.3619 3.7273 C.ar 1 LIG1 -0.0436 16 C -0.7564 0.6124 -2.5652 C.ar 1 LIG1 -0.0615 17 C -2.8578 1.3730 2.7282 C.ar 1 LIG1 -0.0586 18 C -1.1173 3.0090 -2.8135 C.ar 1 LIG1 -0.0615 19 C -1.1680 1.7078 -3.3474 C.ar 1 LIG1 -0.0617 20 H 1.7283 1.7937 2.1704 H 1 LIG1 0.0287 21 H 1.1607 0.4593 1.2116 H 1 LIG1 0.0287 22 H 2.3974 1.4374 -0.7857 H 1 LIG1 0.0427 23 H 3.0617 2.6797 0.2491 H 1 LIG1 0.0427 24 H -1.6559 4.0642 4.4309 H 1 LIG1 0.0829 25 H -1.8988 0.6013 0.9549 H 1 LIG1 0.0636 26 H 0.0128 -0.0368 -0.6667 H 1 LIG1 0.0620 27 H -0.6226 4.2180 -1.1007 H 1 LIG1 0.0620 28 H 5.5696 0.0138 -0.2114 H 1 LIG1 0.0391 29 H 4.3202 0.3785 -1.3941 H 1 LIG1 0.0391 30 H 5.1985 1.6962 -0.6083 H 1 LIG1 0.0391 31 H 5.2482 0.4557 2.0755 H 1 LIG1 0.0391 32 H 4.8164 2.1419 1.7777 H 1 LIG1 0.0391 33 H 3.7340 1.0850 2.6922 H 1 LIG1 0.0391 34 H -3.5330 2.4038 4.5135 H 1 LIG1 0.0633 35 H -0.7974 -0.3871 -2.9726 H 1 LIG1 0.0618 36 H -3.6481 0.6368 2.7332 H 1 LIG1 0.0619 37 H -1.4350 3.8505 -3.4114 H 1 LIG1 0.0618 38 H -1.5239 1.5498 -4.3548 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 20 1 7 3 21 1 8 4 5 ar 9 4 9 ar 10 5 10 ar 11 6 11 ar 12 6 12 ar 13 7 8 1 14 7 22 1 15 7 23 1 16 8 13 1 17 8 14 1 18 9 15 ar 19 9 24 1 20 10 17 ar 21 10 25 1 22 11 16 ar 23 11 26 1 24 12 18 ar 25 12 27 1 26 13 28 1 27 13 29 1 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 17 ar 33 15 34 1 34 16 19 ar 35 16 35 1 36 17 36 1 37 18 19 ar 38 18 37 1 39 19 38 1 @MOLECULE AZELASTINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.0256 1.5333 0.9784 N.ar 1 LIG1 -0.2256 2 N -1.4762 0.3281 0.4641 N.ar 1 LIG1 -0.1720 3 C 0.0397 1.6543 1.8233 C.ar 1 LIG1 0.2753 4 C -0.9236 -0.8084 0.7419 C.ar 1 LIG1 0.0738 5 C 0.7183 0.3638 2.1950 C.ar 1 LIG1 0.0498 6 C 0.2349 -0.8554 1.6614 C.ar 1 LIG1 0.0106 7 C -1.8112 2.6979 0.5170 C.3 1 LIG1 0.0576 8 N -2.5869 5.5768 -0.7766 N.3 1 LIG1 -0.3053 9 O 0.4441 2.7258 2.2773 O.2 1 LIG1 -0.2655 10 C -1.4785 -2.0522 0.0842 C.3 1 LIG1 0.0171 11 C -0.9468 3.7382 -0.2356 C.3 1 LIG1 -0.0176 12 C -1.7312 4.5174 -1.3098 C.3 1 LIG1 0.0005 13 C -0.5636 -2.6409 -0.9820 C.ar 1 LIG1 -0.0414 14 C 1.1185 -3.7493 -2.9646 C.ar 1 LIG1 0.0410 15 CL 2.1488 -4.4252 -4.1722 Cl 1 LIG1 -0.0835 16 H -2.5242 2.3290 -0.2238 H 1 LIG1 0.0546 17 C 1.8248 0.3584 3.0744 C.ar 1 LIG1 -0.0487 18 C -0.1535 -3.9890 -0.8962 C.ar 1 LIG1 -0.0568 19 C -0.1356 -1.8550 -2.0755 C.ar 1 LIG1 -0.0568 20 C 0.7051 -2.4067 -3.0615 C.ar 1 LIG1 -0.0431 21 C 0.6875 -4.5404 -1.8823 C.ar 1 LIG1 -0.0431 22 C -3.6706 5.0570 0.0576 C.3 1 LIG1 -0.0013 23 C 0.8605 -2.0695 2.0288 C.ar 1 LIG1 -0.0521 24 C -3.1637 6.3032 -1.9013 C.3 1 LIG1 -0.0128 25 C -3.1598 4.7249 1.4686 C.3 1 LIG1 -0.0383 26 C -2.6684 3.2817 1.6668 C.3 1 LIG1 -0.0292 27 C 2.4456 -0.8543 3.4265 C.ar 1 LIG1 -0.0610 28 C 1.9619 -2.0677 2.9052 C.ar 1 LIG1 -0.0611 29 H -1.7170 -2.7987 0.8425 H 1 LIG1 0.0377 30 H -2.4253 -1.8225 -0.4075 H 1 LIG1 0.0377 31 H -0.4512 4.4231 0.4534 H 1 LIG1 0.0298 32 H -0.1461 3.2095 -0.7545 H 1 LIG1 0.0298 33 H -2.3122 3.8339 -1.9311 H 1 LIG1 0.0427 34 H -1.0022 4.9845 -1.9737 H 1 LIG1 0.0427 35 H 2.2044 1.2820 3.4874 H 1 LIG1 0.0625 36 H -0.4796 -4.6063 -0.0720 H 1 LIG1 0.0621 37 H -0.4499 -0.8249 -2.1617 H 1 LIG1 0.0621 38 H 1.0313 -1.7987 -3.8926 H 1 LIG1 0.0632 39 H 1.0005 -5.5715 -1.8078 H 1 LIG1 0.0632 40 H -4.4209 5.8415 0.1675 H 1 LIG1 0.0426 41 H -4.1763 4.2105 -0.4093 H 1 LIG1 0.0426 42 H 0.5087 -3.0162 1.6495 H 1 LIG1 0.0624 43 H -3.7747 7.1357 -1.5506 H 1 LIG1 0.0391 44 H -2.3800 6.7201 -2.5350 H 1 LIG1 0.0391 45 H -3.7907 5.6543 -2.5149 H 1 LIG1 0.0391 46 H -2.3737 5.4268 1.7518 H 1 LIG1 0.0278 47 H -3.9660 4.9003 2.1815 H 1 LIG1 0.0278 48 H -3.5296 2.6283 1.8119 H 1 LIG1 0.0286 49 H -2.1274 3.2538 2.6125 H 1 LIG1 0.0286 50 H 3.2905 -0.8534 4.0994 H 1 LIG1 0.0618 51 H 2.4354 -2.9992 3.1787 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 1 4 2 4 ar 5 3 5 ar 6 3 9 2 7 4 10 1 8 4 6 ar 9 5 6 ar 10 5 17 ar 11 6 23 ar 12 7 11 1 13 7 26 1 14 7 16 1 15 8 12 1 16 8 24 1 17 8 22 1 18 10 13 1 19 10 29 1 20 10 30 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 33 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 21 ar 29 14 15 1 30 14 20 ar 31 17 27 ar 32 17 35 1 33 18 21 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 38 1 38 21 39 1 39 22 25 1 40 22 40 1 41 22 41 1 42 23 28 ar 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 28 ar 53 27 50 1 54 28 51 1 @MOLECULE AZELASTINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0380 2.1790 0.8264 N.ar 1 LIG1 -0.2256 2 N -0.7533 1.0565 0.6400 N.ar 1 LIG1 -0.1720 3 C 1.2936 2.1515 1.3564 C.ar 1 LIG1 0.2753 4 C -0.3556 -0.1414 0.9218 C.ar 1 LIG1 0.0738 5 C 1.8163 0.7833 1.7028 C.ar 1 LIG1 0.0498 6 C 0.9946 -0.3504 1.4897 C.ar 1 LIG1 0.0106 7 C -0.6028 3.4499 0.4287 C.3 1 LIG1 0.0576 8 N -3.5208 4.1529 -1.0754 N.3 1 LIG1 -0.3053 9 O 1.9824 3.1531 1.5585 O.2 1 LIG1 -0.2655 10 C -1.2922 -1.2907 0.6255 C.3 1 LIG1 0.0171 11 C -1.1597 3.4067 -1.0172 C.3 1 LIG1 -0.0176 12 C -2.6356 2.9910 -1.1682 C.3 1 LIG1 0.0005 13 C -0.8696 -2.1243 -0.5769 C.ar 1 LIG1 -0.0414 14 C -0.1041 -3.6813 -2.8076 C.ar 1 LIG1 0.0410 15 CL 0.3675 -4.6317 -4.1682 Cl 1 LIG1 -0.0835 16 H 0.1564 4.2327 0.3866 H 1 LIG1 0.0546 17 C 3.1124 0.6220 2.2430 C.ar 1 LIG1 -0.0487 18 C -0.6586 -3.5131 -0.4374 C.ar 1 LIG1 -0.0568 19 C -0.7071 -1.5224 -1.8448 C.ar 1 LIG1 -0.0568 20 C -0.3225 -2.2980 -2.9556 C.ar 1 LIG1 -0.0431 21 C -0.2738 -4.2885 -1.5484 C.ar 1 LIG1 -0.0431 22 C -3.7830 4.5464 0.3089 C.3 1 LIG1 -0.0013 23 C 1.4801 -1.6336 1.8331 C.ar 1 LIG1 -0.0521 24 C -4.7963 3.8252 -1.7008 C.3 1 LIG1 -0.0128 25 C -2.5349 5.0441 1.0608 C.3 1 LIG1 -0.0383 26 C -1.6128 3.8993 1.5056 C.3 1 LIG1 -0.0292 27 C 3.5889 -0.6601 2.5739 C.ar 1 LIG1 -0.0610 28 C 2.7721 -1.7868 2.3705 C.ar 1 LIG1 -0.0611 29 H -1.4089 -1.9165 1.5108 H 1 LIG1 0.0377 30 H -2.2903 -0.9086 0.4044 H 1 LIG1 0.0377 31 H -1.0220 4.3829 -1.4853 H 1 LIG1 0.0298 32 H -0.5404 2.7335 -1.6117 H 1 LIG1 0.0298 33 H -2.9255 2.2069 -0.4679 H 1 LIG1 0.0427 34 H -2.7403 2.5624 -2.1659 H 1 LIG1 0.0427 35 H 3.7500 1.4783 2.4094 H 1 LIG1 0.0625 36 H -0.7885 -3.9903 0.5230 H 1 LIG1 0.0621 37 H -0.8759 -0.4625 -1.9698 H 1 LIG1 0.0621 38 H -0.1966 -1.8305 -3.9211 H 1 LIG1 0.0632 39 H -0.1102 -5.3499 -1.4334 H 1 LIG1 0.0632 40 H -4.5069 5.3625 0.2929 H 1 LIG1 0.0426 41 H -4.2563 3.7287 0.8550 H 1 LIG1 0.0426 42 H 0.8749 -2.5156 1.6933 H 1 LIG1 0.0624 43 H -5.4760 4.6773 -1.6621 H 1 LIG1 0.0391 44 H -4.6565 3.5692 -2.7516 H 1 LIG1 0.0391 45 H -5.2776 2.9809 -1.2047 H 1 LIG1 0.0391 46 H -1.9916 5.7910 0.4805 H 1 LIG1 0.0278 47 H -2.8796 5.5599 1.9575 H 1 LIG1 0.0278 48 H -2.2220 3.0593 1.8417 H 1 LIG1 0.0286 49 H -1.0503 4.2183 2.3841 H 1 LIG1 0.0286 50 H 4.5799 -0.7782 2.9868 H 1 LIG1 0.0618 51 H 3.1361 -2.7706 2.6280 H 1 LIG1 0.0618 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 1 4 2 4 ar 5 3 5 ar 6 3 9 2 7 4 10 1 8 4 6 ar 9 5 6 ar 10 5 17 ar 11 6 23 ar 12 7 11 1 13 7 26 1 14 7 16 1 15 8 12 1 16 8 24 1 17 8 22 1 18 10 13 1 19 10 29 1 20 10 30 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 33 1 25 12 34 1 26 13 18 ar 27 13 19 ar 28 14 21 ar 29 14 15 1 30 14 20 ar 31 17 27 ar 32 17 35 1 33 18 21 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 38 1 38 21 39 1 39 22 25 1 40 22 40 1 41 22 41 1 42 23 28 ar 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 28 ar 53 27 50 1 54 28 51 1 @MOLECULE DESFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.4162 -0.7707 -1.3701 F 1 LIG1 -0.2047 2 F -1.6984 -1.6294 0.1398 F 1 LIG1 -0.1654 3 F -1.7210 0.2382 1.2209 F 1 LIG1 -0.1654 4 F -2.1151 0.2282 -0.9149 F 1 LIG1 -0.1654 5 F 1.9497 2.6979 -0.6459 F 1 LIG1 -0.1782 6 F 1.9638 1.6073 1.2435 F 1 LIG1 -0.1782 7 O 0.3908 1.1662 -0.2698 O.3 1 LIG1 -0.2800 8 C 0.1069 -0.1616 -0.1974 C.3 1 LIG1 0.2999 9 C -1.3991 -0.3329 0.0600 C.3 1 LIG1 0.4461 10 C 1.6952 1.4934 -0.0804 C.3 1 LIG1 0.3491 11 H 0.6570 -0.6401 0.6143 H 1 LIG1 0.1061 12 H 2.3656 0.7592 -0.5287 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE DESFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.6840 -1.0731 -0.6346 F 1 LIG1 -0.2047 2 F -2.1268 0.8295 0.2476 F 1 LIG1 -0.1654 3 F -2.0202 -0.9122 -1.0221 F 1 LIG1 -0.1654 4 F -1.4778 -1.0688 1.0798 F 1 LIG1 -0.1654 5 F 1.3279 2.6832 -0.0376 F 1 LIG1 -0.1782 6 F 2.4326 1.6175 1.5126 F 1 LIG1 -0.1782 7 O 0.5815 0.7153 0.6898 O.3 1 LIG1 -0.2800 8 C 0.0102 0.0736 -0.3642 C.3 1 LIG1 0.2999 9 C -1.4392 -0.2858 0.0011 C.3 1 LIG1 0.4461 10 C 1.6855 1.4492 0.3951 C.3 1 LIG1 0.3491 11 H 0.0003 0.7052 -1.2538 H 1 LIG1 0.1061 12 H 2.3059 0.9621 -0.3582 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE VENLAFAXINE 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2206 -0.1297 -1.8299 O.3 1 LIG1 -0.3879 2 O -0.5494 -6.1424 -0.3870 O.3 1 LIG1 -0.4951 3 N -2.9959 -0.3908 1.9615 N.3 1 LIG1 -0.3077 4 C -0.0238 0.3687 -0.5243 C.3 1 LIG1 0.0740 5 C -1.2367 -0.4420 0.0527 C.3 1 LIG1 0.0257 6 C 1.2826 0.2208 0.2998 C.3 1 LIG1 -0.0234 7 C -0.3720 1.8702 -0.7242 C.3 1 LIG1 -0.0234 8 C 2.4437 1.0777 -0.2396 C.3 1 LIG1 -0.0504 9 C 0.8038 2.7014 -1.2698 C.3 1 LIG1 -0.0504 10 C 2.0446 2.5526 -0.3797 C.3 1 LIG1 -0.0529 11 C -1.6585 -0.0056 1.4937 C.3 1 LIG1 0.0078 12 C -1.0499 -1.9599 -0.0732 C.ar 1 LIG1 -0.0401 13 C -0.2686 -2.6884 0.8510 C.ar 1 LIG1 -0.0547 14 C -1.6784 -2.6555 -1.1286 C.ar 1 LIG1 -0.0547 15 C -4.0785 0.0895 1.1134 C.3 1 LIG1 -0.0130 16 C -3.1614 -1.8039 2.2712 C.3 1 LIG1 -0.0130 17 C -0.1209 -4.0820 0.7191 C.ar 1 LIG1 -0.0197 18 C -1.5303 -4.0495 -1.2608 C.ar 1 LIG1 -0.0197 19 C -0.7465 -4.7792 -0.3332 C.ar 1 LIG1 0.1201 20 C -1.1697 -6.8660 -1.4397 C.3 1 LIG1 0.0788 21 H -2.0679 -0.1917 -0.6058 H 1 LIG1 0.0389 22 H 1.0959 0.5077 1.3348 H 1 LIG1 0.0293 23 H 1.6072 -0.8185 0.3243 H 1 LIG1 0.0293 24 H -1.2319 1.9749 -1.3875 H 1 LIG1 0.0293 25 H -0.6673 2.3230 0.2203 H 1 LIG1 0.0293 26 H 3.3037 0.9905 0.4250 H 1 LIG1 0.0266 27 H 2.7690 0.6938 -1.2072 H 1 LIG1 0.0266 28 H 1.0412 2.3966 -2.2895 H 1 LIG1 0.0266 29 H 0.5159 3.7516 -1.3270 H 1 LIG1 0.0266 30 H 1.8428 2.9737 0.6061 H 1 LIG1 0.0265 31 H 2.8735 3.1248 -0.7973 H 1 LIG1 0.0265 32 H -0.9243 -0.3407 2.2257 H 1 LIG1 0.0433 33 H -1.6475 1.0792 1.5645 H 1 LIG1 0.0433 34 H 0.9455 0.3501 -2.1999 H 1 LIG1 0.2102 35 H 0.2217 -2.1864 1.6713 H 1 LIG1 0.0622 36 H -2.2793 -2.1192 -1.8484 H 1 LIG1 0.0622 37 H -5.0377 -0.0475 1.6137 H 1 LIG1 0.0391 38 H -3.9624 1.1532 0.9036 H 1 LIG1 0.0391 39 H -4.1181 -0.4493 0.1663 H 1 LIG1 0.0391 40 H -4.0974 -1.9621 2.8076 H 1 LIG1 0.0391 41 H -3.1910 -2.4168 1.3710 H 1 LIG1 0.0391 42 H -2.3510 -2.1577 2.9091 H 1 LIG1 0.0391 43 H 0.4796 -4.6230 1.4355 H 1 LIG1 0.0654 44 H -2.0295 -4.5360 -2.0847 H 1 LIG1 0.0654 45 H -0.9202 -7.9228 -1.3455 H 1 LIG1 0.0660 46 H -2.2562 -6.7790 -1.3973 H 1 LIG1 0.0660 47 H -0.8176 -6.5302 -2.4161 H 1 LIG1 0.0660 @BOND 1 1 4 1 2 1 34 1 3 2 19 1 4 2 20 1 5 3 11 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 7 1 11 5 11 1 12 5 12 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 9 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 32 1 29 11 33 1 30 12 13 ar 31 12 14 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 42 17 19 ar 43 17 43 1 44 18 19 ar 45 18 44 1 46 20 45 1 47 20 46 1 48 20 47 1 @MOLECULE VENLAFAXINE 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1636 1.7883 1.0649 O.3 1 LIG1 -0.3879 2 O 0.0552 -5.9907 0.2174 O.3 1 LIG1 -0.4951 3 N -3.6006 -0.7661 0.8413 N.3 1 LIG1 -0.3077 4 C 0.0604 0.5590 0.3954 C.3 1 LIG1 0.0740 5 C -1.1029 -0.3896 0.8421 C.3 1 LIG1 0.0257 6 C 0.0796 0.8513 -1.1293 C.3 1 LIG1 -0.0234 7 C 1.4536 0.0455 0.8520 C.3 1 LIG1 -0.0234 8 C 1.2527 1.7516 -1.5611 C.3 1 LIG1 -0.0504 9 C 2.6122 0.9612 0.4178 C.3 1 LIG1 -0.0504 10 C 2.6014 1.1832 -1.1003 C.3 1 LIG1 -0.0529 11 C -2.4950 0.0183 0.2859 C.3 1 LIG1 0.0078 12 C -0.8026 -1.8782 0.6413 C.ar 1 LIG1 -0.0401 13 C -0.3970 -2.6699 1.7371 C.ar 1 LIG1 -0.0547 14 C -0.9301 -2.4834 -0.6278 C.ar 1 LIG1 -0.0547 15 C -3.8843 -0.3935 2.2229 C.3 1 LIG1 -0.0130 16 C -4.7991 -0.5290 0.0477 C.3 1 LIG1 -0.0130 17 C -0.1171 -4.0385 1.5636 C.ar 1 LIG1 -0.0197 18 C -0.6506 -3.8527 -0.8008 C.ar 1 LIG1 -0.0197 19 C -0.2385 -4.6464 0.2982 C.ar 1 LIG1 0.1201 20 C -0.0616 -6.6253 -1.0476 C.3 1 LIG1 0.0788 21 H -1.1539 -0.2662 1.9239 H 1 LIG1 0.0389 22 H 0.1524 -0.0864 -1.6787 H 1 LIG1 0.0293 23 H -0.8518 1.3202 -1.4471 H 1 LIG1 0.0293 24 H 1.4720 -0.0802 1.9354 H 1 LIG1 0.0293 25 H 1.6442 -0.9415 0.4298 H 1 LIG1 0.0293 26 H 1.2513 1.8612 -2.6460 H 1 LIG1 0.0266 27 H 1.1203 2.7552 -1.1553 H 1 LIG1 0.0266 28 H 2.5472 1.9204 0.9326 H 1 LIG1 0.0266 29 H 3.5625 0.5190 0.7184 H 1 LIG1 0.0266 30 H 2.7950 0.2388 -1.6106 H 1 LIG1 0.0265 31 H 3.4080 1.8599 -1.3841 H 1 LIG1 0.0265 32 H -2.6801 1.0796 0.4586 H 1 LIG1 0.0433 33 H -2.4924 -0.1173 -0.7957 H 1 LIG1 0.0433 34 H 0.5326 2.3835 0.8324 H 1 LIG1 0.2102 35 H -0.2941 -2.2308 2.7185 H 1 LIG1 0.0622 36 H -1.2479 -1.9036 -1.4809 H 1 LIG1 0.0622 37 H -4.7473 -0.9462 2.5959 H 1 LIG1 0.0391 38 H -3.0491 -0.6305 2.8806 H 1 LIG1 0.0391 39 H -4.1004 0.6721 2.3121 H 1 LIG1 0.0391 40 H -5.6365 -1.1121 0.4326 H 1 LIG1 0.0391 41 H -5.0823 0.5247 0.0585 H 1 LIG1 0.0391 42 H -4.6402 -0.8297 -0.9885 H 1 LIG1 0.0391 43 H 0.1946 -4.6293 2.4123 H 1 LIG1 0.0654 44 H -0.7620 -4.2711 -1.7894 H 1 LIG1 0.0654 45 H 0.2027 -7.6779 -0.9477 H 1 LIG1 0.0660 46 H -1.0839 -6.5767 -1.4252 H 1 LIG1 0.0660 47 H 0.6159 -6.1835 -1.7795 H 1 LIG1 0.0660 @BOND 1 1 4 1 2 1 34 1 3 2 19 1 4 2 20 1 5 3 11 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 7 1 11 5 11 1 12 5 12 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 9 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 32 1 29 11 33 1 30 12 13 ar 31 12 14 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 42 17 19 ar 43 17 43 1 44 18 19 ar 45 18 44 1 46 20 45 1 47 20 46 1 48 20 47 1 @MOLECULE VENLAFAXINE 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7537 -1.0510 1.3360 O.3 1 LIG1 -0.3879 2 O -3.9840 0.0467 -4.7984 O.3 1 LIG1 -0.4951 3 N -3.4761 -0.3880 1.5736 N.3 1 LIG1 -0.3077 4 C 0.2031 -0.3648 0.2243 C.3 1 LIG1 0.0740 5 C -1.3351 -0.6566 0.2604 C.3 1 LIG1 0.0257 6 C 0.5590 1.1386 0.3772 C.3 1 LIG1 -0.0234 7 C 0.8873 -0.9429 -1.0449 C.3 1 LIG1 -0.0234 8 C 2.0723 1.4164 0.2983 C.3 1 LIG1 -0.0504 9 C 2.3996 -0.6619 -1.1028 C.3 1 LIG1 -0.0504 10 C 2.6869 0.8406 -0.9844 C.3 1 LIG1 -0.0529 11 C -2.0760 0.0235 1.4446 C.3 1 LIG1 0.0078 12 C -2.0413 -0.4344 -1.0805 C.ar 1 LIG1 -0.0401 13 C -2.3510 -1.5367 -1.9058 C.ar 1 LIG1 -0.0547 14 C -2.3986 0.8620 -1.5108 C.ar 1 LIG1 -0.0547 15 C -3.5924 -1.7461 2.0936 C.3 1 LIG1 -0.0130 16 C -4.1552 0.5144 2.4939 C.3 1 LIG1 -0.0130 17 C -2.9985 -1.3438 -3.1407 C.ar 1 LIG1 -0.0197 18 C -3.0469 1.0544 -2.7460 C.ar 1 LIG1 -0.0197 19 C -3.3533 -0.0517 -3.5767 C.ar 1 LIG1 0.1201 20 C -4.3525 1.3389 -5.2579 C.3 1 LIG1 0.0788 21 H -1.4039 -1.7314 0.4290 H 1 LIG1 0.0389 22 H 0.0684 1.7105 -0.4094 H 1 LIG1 0.0293 23 H 0.1835 1.5331 1.3214 H 1 LIG1 0.0293 24 H 0.7113 -2.0174 -1.1112 H 1 LIG1 0.0293 25 H 0.4418 -0.5077 -1.9398 H 1 LIG1 0.0293 26 H 2.2509 2.4912 0.3413 H 1 LIG1 0.0266 27 H 2.5742 0.9910 1.1680 H 1 LIG1 0.0266 28 H 2.9134 -1.2009 -0.3061 H 1 LIG1 0.0266 29 H 2.8084 -1.0421 -2.0394 H 1 LIG1 0.0266 30 H 2.2799 1.3615 -1.8520 H 1 LIG1 0.0265 31 H 3.7630 1.0165 -0.9939 H 1 LIG1 0.0265 32 H -1.5535 -0.1674 2.3833 H 1 LIG1 0.0433 33 H -2.0518 1.1033 1.2978 H 1 LIG1 0.0433 34 H 1.6884 -0.9120 1.3367 H 1 LIG1 0.2102 35 H -2.0899 -2.5386 -1.5979 H 1 LIG1 0.0622 36 H -2.1826 1.7217 -0.8951 H 1 LIG1 0.0622 37 H -4.6409 -2.0092 2.2377 H 1 LIG1 0.0391 38 H -3.1757 -2.4764 1.4014 H 1 LIG1 0.0391 39 H -3.0822 -1.8510 3.0522 H 1 LIG1 0.0391 40 H -5.2050 0.2380 2.5987 H 1 LIG1 0.0391 41 H -3.6959 0.4947 3.4833 H 1 LIG1 0.0391 42 H -4.1226 1.5392 2.1222 H 1 LIG1 0.0391 43 H -3.2259 -2.1981 -3.7611 H 1 LIG1 0.0654 44 H -3.3004 2.0635 -3.0328 H 1 LIG1 0.0654 45 H -4.8367 1.2503 -6.2303 H 1 LIG1 0.0660 46 H -5.0608 1.8164 -4.5795 H 1 LIG1 0.0660 47 H -3.4801 1.9820 -5.3817 H 1 LIG1 0.0660 @BOND 1 1 4 1 2 1 34 1 3 2 19 1 4 2 20 1 5 3 11 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 7 1 11 5 11 1 12 5 12 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 9 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 32 1 29 11 33 1 30 12 13 ar 31 12 14 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 42 17 19 ar 43 17 43 1 44 18 19 ar 45 18 44 1 46 20 45 1 47 20 46 1 48 20 47 1 @MOLECULE VENLAFAXINE 47 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2556 1.7260 -0.7037 O.3 1 LIG1 -0.3879 2 O -4.4185 0.4845 -4.6329 O.3 1 LIG1 -0.4951 3 N -3.0265 -1.1538 1.6885 N.3 1 LIG1 -0.3077 4 C 0.1458 0.5241 0.0420 C.3 1 LIG1 0.0740 5 C -1.3857 0.2604 0.2571 C.3 1 LIG1 0.0257 6 C 0.8746 -0.5982 -0.7433 C.3 1 LIG1 -0.0234 7 C 0.8787 0.8124 1.3821 C.3 1 LIG1 -0.0234 8 C 2.3897 -0.3578 -0.8848 C.3 1 LIG1 -0.0504 9 C 2.3896 1.0549 1.2108 C.3 1 LIG1 -0.0504 10 C 3.0564 -0.1151 0.4757 C.3 1 LIG1 -0.0529 11 C -1.6932 -1.0291 1.0863 C.3 1 LIG1 0.0078 12 C -2.1888 0.3277 -1.0488 C.ar 1 LIG1 -0.0401 13 C -2.2412 -0.7651 -1.9423 C.ar 1 LIG1 -0.0547 14 C -2.9043 1.5018 -1.3686 C.ar 1 LIG1 -0.0547 15 C -3.3718 -0.0617 2.5885 C.3 1 LIG1 -0.0130 16 C -4.1079 -1.4210 0.7508 C.3 1 LIG1 -0.0130 17 C -2.9932 -0.6817 -3.1292 C.ar 1 LIG1 -0.0197 18 C -3.6563 1.5854 -2.5562 C.ar 1 LIG1 -0.0197 19 C -3.7082 0.4887 -3.4516 C.ar 1 LIG1 0.1201 20 C -5.1462 1.6538 -4.9790 C.3 1 LIG1 0.0788 21 H -1.7249 1.1054 0.8556 H 1 LIG1 0.0389 22 H 0.7239 -1.5533 -0.2398 H 1 LIG1 0.0293 23 H 0.4511 -0.7080 -1.7407 H 1 LIG1 0.0293 24 H 0.4262 1.6682 1.8852 H 1 LIG1 0.0293 25 H 0.7693 -0.0272 2.0657 H 1 LIG1 0.0293 26 H 2.8531 -1.2149 -1.3742 H 1 LIG1 0.0266 27 H 2.5698 0.4971 -1.5375 H 1 LIG1 0.0266 28 H 2.5640 1.9826 0.6646 H 1 LIG1 0.0266 29 H 2.8536 1.1875 2.1886 H 1 LIG1 0.0266 30 H 2.9890 -1.0181 1.0840 H 1 LIG1 0.0265 31 H 4.1190 0.0878 0.3389 H 1 LIG1 0.0265 32 H -1.4943 -1.9218 0.4941 H 1 LIG1 0.0433 33 H -1.0076 -1.0943 1.9275 H 1 LIG1 0.0433 34 H 1.1727 1.9079 -0.8400 H 1 LIG1 0.2102 35 H -1.7084 -1.6783 -1.7245 H 1 LIG1 0.0622 36 H -2.8776 2.3507 -0.7013 H 1 LIG1 0.0622 37 H -4.2702 -0.3102 3.1544 H 1 LIG1 0.0391 38 H -2.5684 0.1188 3.3034 H 1 LIG1 0.0391 39 H -3.5672 0.8626 2.0444 H 1 LIG1 0.0391 40 H -5.0093 -1.7102 1.2919 H 1 LIG1 0.0391 41 H -4.3518 -0.5449 0.1510 H 1 LIG1 0.0391 42 H -3.8463 -2.2414 0.0821 H 1 LIG1 0.0391 43 H -3.0226 -1.5274 -3.8004 H 1 LIG1 0.0654 44 H -4.1852 2.5044 -2.7571 H 1 LIG1 0.0654 45 H -5.6500 1.4948 -5.9323 H 1 LIG1 0.0660 46 H -5.9116 1.8817 -4.2359 H 1 LIG1 0.0660 47 H -4.4863 2.5146 -5.0947 H 1 LIG1 0.0660 @BOND 1 1 4 1 2 1 34 1 3 2 19 1 4 2 20 1 5 3 11 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 7 1 11 5 11 1 12 5 12 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 9 1 18 7 24 1 19 7 25 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 32 1 29 11 33 1 30 12 13 ar 31 12 14 ar 32 13 17 ar 33 13 35 1 34 14 18 ar 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 42 17 19 ar 43 17 43 1 44 18 19 ar 45 18 44 1 46 20 45 1 47 20 46 1 48 20 47 1 @MOLECULE DEXRAZOXANE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.5297 2.9073 3.3646 O.2 1 LIG1 -0.2740 2 O 1.7588 5.2574 -0.3701 O.2 1 LIG1 -0.2740 3 O -1.9385 -2.6203 -3.3892 O.2 1 LIG1 -0.2740 4 O -5.6454 -0.1061 -3.1233 O.2 1 LIG1 -0.2740 5 N 0.1052 2.2288 0.7549 N.3 1 LIG1 -0.2815 6 N -2.4914 0.3728 -1.4487 N.3 1 LIG1 -0.2840 7 N 2.1324 4.0772 1.4962 N.am 1 LIG1 -0.2543 8 N -3.7875 -1.3579 -3.2500 N.am 1 LIG1 -0.2543 9 C -0.6210 1.0678 0.1803 C.3 1 LIG1 0.0213 10 C -1.7322 1.4702 -0.8359 C.3 1 LIG1 0.0153 11 C 1.1045 1.8328 1.7688 C.3 1 LIG1 0.0767 12 C 0.6672 3.1291 -0.2732 C.3 1 LIG1 0.0767 13 C -1.2566 0.1649 1.2669 C.3 1 LIG1 -0.0483 14 C -1.6604 -0.5191 -2.2738 C.3 1 LIG1 0.0765 15 C -3.6842 0.8665 -2.1508 C.3 1 LIG1 0.0765 16 C 1.9770 2.9944 2.2704 C.2 1 LIG1 0.2333 17 C 1.5654 4.2411 0.2931 C.2 1 LIG1 0.2333 18 C -2.4849 -1.5852 -3.0152 C.2 1 LIG1 0.2333 19 C -4.4497 -0.2502 -2.8792 C.2 1 LIG1 0.2333 20 H 0.1121 0.4613 -0.3522 H 1 LIG1 0.0473 21 H -2.4241 2.1355 -0.3165 H 1 LIG1 0.0442 22 H -1.3103 2.0586 -1.6496 H 1 LIG1 0.0442 23 H 0.6153 1.4089 2.6452 H 1 LIG1 0.0522 24 H 1.7698 1.0683 1.3647 H 1 LIG1 0.0522 25 H 1.2555 2.5595 -0.9941 H 1 LIG1 0.0522 26 H -0.1295 3.6297 -0.8218 H 1 LIG1 0.0522 27 H -1.8357 -0.6522 0.8379 H 1 LIG1 0.0245 28 H -0.5074 -0.3156 1.8949 H 1 LIG1 0.0245 29 H -1.9251 0.7353 1.9124 H 1 LIG1 0.0245 30 H -1.1127 0.0581 -3.0203 H 1 LIG1 0.0522 31 H -0.9219 -1.0320 -1.6580 H 1 LIG1 0.0522 32 H -4.3581 1.3559 -1.4460 H 1 LIG1 0.0522 33 H -3.4015 1.6141 -2.8936 H 1 LIG1 0.0522 34 H 2.7170 4.8221 1.8443 H 1 LIG1 0.1576 35 H -4.3071 -2.0728 -3.7364 H 1 LIG1 0.1576 @BOND 1 1 16 2 2 2 17 2 3 3 18 2 4 4 19 2 5 5 9 1 6 5 11 1 7 5 12 1 8 6 10 1 9 6 14 1 10 6 15 1 11 7 16 am 12 7 17 am 13 7 34 1 14 8 18 am 15 8 19 am 16 8 35 1 17 9 10 1 18 9 13 1 19 9 20 1 20 10 21 1 21 10 22 1 22 11 16 1 23 11 23 1 24 11 24 1 25 12 17 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 18 1 32 14 30 1 33 14 31 1 34 15 19 1 35 15 32 1 36 15 33 1 @MOLECULE DEXRAZOXANE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.6047 5.2361 2.2593 O.2 1 LIG1 -0.2740 2 O 3.6123 1.4532 0.9462 O.2 1 LIG1 -0.2740 3 O -4.4498 -2.6682 -2.0846 O.2 1 LIG1 -0.2740 4 O -3.5625 0.7975 -4.7928 O.2 1 LIG1 -0.2740 5 N 0.1267 2.3906 0.5659 N.3 1 LIG1 -0.2815 6 N -2.3758 0.2056 -1.4355 N.3 1 LIG1 -0.2840 7 N 2.5971 3.3386 1.6024 N.am 1 LIG1 -0.2543 8 N -4.0010 -0.9311 -3.4321 N.am 1 LIG1 -0.2543 9 C -1.0228 2.0965 -0.3272 C.3 1 LIG1 0.0213 10 C -1.2568 0.5731 -0.5587 C.3 1 LIG1 0.0153 11 C 0.2889 3.8351 0.8317 C.3 1 LIG1 0.0767 12 C 1.3835 1.7510 0.1248 C.3 1 LIG1 0.0767 13 C -2.3464 2.7226 0.1788 C.3 1 LIG1 -0.0483 14 C -2.6813 -1.2293 -1.3497 C.3 1 LIG1 0.0765 15 C -2.2113 0.6818 -2.8186 C.3 1 LIG1 0.0765 16 C 1.5573 4.1836 1.6268 C.2 1 LIG1 0.2333 17 C 2.6194 2.1773 0.9339 C.2 1 LIG1 0.2333 18 C -3.7893 -1.6602 -2.3246 C.2 1 LIG1 0.2333 19 C -3.3218 0.1807 -3.7576 C.2 1 LIG1 0.2333 20 H -0.8028 2.5494 -1.2943 H 1 LIG1 0.0473 21 H -0.3627 0.1081 -0.9719 H 1 LIG1 0.0442 22 H -1.4050 0.1132 0.4199 H 1 LIG1 0.0442 23 H 0.3224 4.3902 -0.1070 H 1 LIG1 0.0522 24 H -0.5544 4.2170 1.4063 H 1 LIG1 0.0522 25 H 1.3162 0.6679 0.2181 H 1 LIG1 0.0522 26 H 1.5763 1.9795 -0.9244 H 1 LIG1 0.0522 27 H -3.1959 2.4558 -0.4491 H 1 LIG1 0.0245 28 H -2.5749 2.3958 1.1937 H 1 LIG1 0.0245 29 H -2.3176 3.8115 0.1718 H 1 LIG1 0.0245 30 H -1.7914 -1.8181 -1.5774 H 1 LIG1 0.0522 31 H -2.9837 -1.4879 -0.3338 H 1 LIG1 0.0522 32 H -2.2089 1.7711 -2.8503 H 1 LIG1 0.0522 33 H -1.2553 0.3456 -3.2228 H 1 LIG1 0.0522 34 H 3.4211 3.5944 2.1253 H 1 LIG1 0.1576 35 H -4.7255 -1.2385 -4.0632 H 1 LIG1 0.1576 @BOND 1 1 16 2 2 2 17 2 3 3 18 2 4 4 19 2 5 5 9 1 6 5 11 1 7 5 12 1 8 6 10 1 9 6 14 1 10 6 15 1 11 7 16 am 12 7 17 am 13 7 34 1 14 8 18 am 15 8 19 am 16 8 35 1 17 9 10 1 18 9 13 1 19 9 20 1 20 10 21 1 21 10 22 1 22 11 16 1 23 11 23 1 24 11 24 1 25 12 17 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 18 1 32 14 30 1 33 14 31 1 34 15 19 1 35 15 32 1 36 15 33 1 @MOLECULE CANDESARTAN CILEXETIL 79 84 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.4455 0.4372 -0.0125 C.3 1 LIG1 0.0531 2 N 0.1295 0.1722 -0.6070 N.ar 1 LIG1 -0.2888 3 C 2.4100 1.2315 -0.8781 C.ar 1 LIG1 -0.0276 4 C -1.0822 -0.0350 0.0801 C.ar 1 LIG1 0.0860 5 C -0.1770 0.0228 -1.9240 C.ar 1 LIG1 0.2995 6 C 2.2351 2.6194 -1.0486 C.ar 1 LIG1 -0.0563 7 C 3.4815 0.5819 -1.5239 C.ar 1 LIG1 -0.0563 8 C -2.0450 -0.2026 -0.9638 C.ar 1 LIG1 0.0935 9 C -1.4890 -0.0847 1.4433 C.ar 1 LIG1 0.0847 10 O 0.8203 0.0831 -2.8299 O.3 1 LIG1 -0.4638 11 N -1.4622 -0.1776 -2.2102 N.ar 1 LIG1 -0.1949 12 C 3.1154 3.3454 -1.8739 C.ar 1 LIG1 -0.0537 13 C 4.3474 1.3095 -2.3614 C.ar 1 LIG1 -0.0537 14 C -3.4052 -0.3721 -0.6282 C.ar 1 LIG1 -0.0341 15 C -0.5372 0.0026 2.5780 C.2 1 LIG1 0.3441 16 C -2.8620 -0.2429 1.7428 C.ar 1 LIG1 -0.0456 17 C 0.4473 0.0968 -4.2012 C.3 1 LIG1 0.0899 18 C 4.1767 2.6984 -2.5433 C.ar 1 LIG1 -0.0172 19 C -3.8131 -0.3820 0.7165 C.ar 1 LIG1 -0.0588 20 O -0.9824 0.8617 3.5331 O.3 1 LIG1 -0.4213 21 O 0.5222 -0.6254 2.6300 O.2 1 LIG1 -0.2448 22 C 1.7116 0.2994 -5.0400 C.3 1 LIG1 -0.0306 23 C 5.0501 3.4548 -3.4565 C.ar 1 LIG1 -0.0072 24 C -0.0723 1.1915 4.5482 C.3 1 LIG1 0.2501 25 C 6.3808 3.8422 -3.1350 C.ar 1 LIG1 0.0282 26 C 4.5200 3.8292 -4.7115 C.ar 1 LIG1 -0.0534 27 O 1.0294 1.9630 4.1139 O.3 1 LIG1 -0.3941 28 C -0.8456 1.9145 5.6706 C.3 1 LIG1 0.0102 29 C 7.1362 4.5935 -4.0629 C.ar 1 LIG1 -0.0504 30 C 7.0115 3.5186 -1.8577 C.ar 1 LIG1 0.1799 31 C 5.2811 4.5701 -5.6337 C.ar 1 LIG1 -0.0611 32 C 0.7971 3.1494 3.4612 C.2 1 LIG1 0.5133 33 C 6.5924 4.9544 -5.3084 C.ar 1 LIG1 -0.0611 34 N 7.6023 4.4061 -1.0503 N.ar 1 LIG1 -0.2388 35 N 7.1456 2.3011 -1.3393 N.ar 1 LIG1 -0.1084 36 O 1.9764 3.7668 3.1812 O.3 1 LIG1 -0.4304 37 O -0.2959 3.6131 3.1355 O.2 1 LIG1 -0.2027 38 N 8.1297 3.7551 0.0093 N.ar 1 LIG1 -0.0464 39 N 7.8482 2.4980 -0.1644 N.ar 1 LIG1 -0.0229 40 C 3.2614 3.2609 3.5422 C.3 1 LIG1 0.1065 41 C 3.7972 2.3399 2.4273 C.3 1 LIG1 -0.0156 42 C 4.1937 4.4657 3.7568 C.3 1 LIG1 -0.0156 43 C 5.2400 1.8946 2.7105 C.3 1 LIG1 -0.0497 44 C 5.6304 4.0104 4.0549 C.3 1 LIG1 -0.0497 45 C 6.1603 3.1047 2.9335 C.3 1 LIG1 -0.0528 46 H 0.3430 0.2676 4.9548 H 1 LIG1 0.1205 47 H 1.3056 1.0337 0.8863 H 1 LIG1 0.0543 48 H 1.8933 -0.5117 0.2842 H 1 LIG1 0.0543 49 H 1.4196 3.1274 -0.5545 H 1 LIG1 0.0621 50 H 3.6256 -0.4816 -1.4022 H 1 LIG1 0.0621 51 H 2.9635 4.4066 -2.0070 H 1 LIG1 0.0624 52 H 5.1481 0.7948 -2.8722 H 1 LIG1 0.0624 53 H -4.1372 -0.4939 -1.4130 H 1 LIG1 0.0639 54 H -3.1990 -0.2777 2.7694 H 1 LIG1 0.0626 55 H -0.0343 -0.8438 -4.4727 H 1 LIG1 0.0695 56 H -0.2566 0.9069 -4.3995 H 1 LIG1 0.0695 57 H -4.8571 -0.5102 0.9627 H 1 LIG1 0.0618 58 H 1.4761 0.3160 -6.1041 H 1 LIG1 0.0262 59 H 2.1988 1.2421 -4.7892 H 1 LIG1 0.0262 60 H 2.4287 -0.5034 -4.8668 H 1 LIG1 0.0262 61 H 3.5106 3.5448 -4.9718 H 1 LIG1 0.0624 62 H -1.3572 2.8031 5.3022 H 1 LIG1 0.0301 63 H -1.5946 1.2402 6.0863 H 1 LIG1 0.0301 64 H -0.1590 2.2020 6.4672 H 1 LIG1 0.0301 65 H 8.1463 4.8933 -3.8236 H 1 LIG1 0.0625 66 H 4.8570 4.8453 -6.5882 H 1 LIG1 0.0618 67 H 7.1804 5.5253 -6.0121 H 1 LIG1 0.0618 68 H 7.6781 5.4046 -1.1801 H 1 LIG1 0.1923 69 H 3.2199 2.7116 4.4836 H 1 LIG1 0.0735 70 H 3.1595 1.4622 2.3251 H 1 LIG1 0.0301 71 H 3.7637 2.8631 1.4709 H 1 LIG1 0.0301 72 H 4.1908 5.0982 2.8678 H 1 LIG1 0.0301 73 H 3.8230 5.0817 4.5767 H 1 LIG1 0.0301 74 H 5.2586 1.2523 3.5918 H 1 LIG1 0.0266 75 H 5.6118 1.2938 1.8797 H 1 LIG1 0.0266 76 H 6.2796 4.8789 4.1693 H 1 LIG1 0.0266 77 H 5.6576 3.4748 5.0047 H 1 LIG1 0.0266 78 H 7.1715 2.7692 3.1658 H 1 LIG1 0.0265 79 H 6.2274 3.6819 2.0114 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 47 1 4 1 48 1 5 2 4 ar 6 2 5 ar 7 3 6 ar 8 3 7 ar 9 4 8 ar 10 4 9 ar 11 5 10 1 12 5 11 ar 13 6 12 ar 14 6 49 1 15 7 13 ar 16 7 50 1 17 8 11 ar 18 8 14 ar 19 9 15 1 20 9 16 ar 21 10 17 1 22 12 18 ar 23 12 51 1 24 13 18 ar 25 13 52 1 26 14 19 ar 27 14 53 1 28 15 20 1 29 15 21 2 30 16 19 ar 31 16 54 1 32 17 22 1 33 17 55 1 34 17 56 1 35 18 23 1 36 19 57 1 37 20 24 1 38 22 58 1 39 22 59 1 40 22 60 1 41 23 25 ar 42 23 26 ar 43 24 27 1 44 24 28 1 45 24 46 1 46 25 29 ar 47 25 30 1 48 26 31 ar 49 26 61 1 50 27 32 1 51 28 62 1 52 28 63 1 53 28 64 1 54 29 33 ar 55 29 65 1 56 30 34 ar 57 30 35 ar 58 31 33 ar 59 31 66 1 60 32 36 1 61 32 37 2 62 33 67 1 63 34 38 ar 64 34 68 1 65 35 39 ar 66 36 40 1 67 38 39 ar 68 40 41 1 69 40 42 1 70 40 69 1 71 41 43 1 72 41 70 1 73 41 71 1 74 42 44 1 75 42 72 1 76 42 73 1 77 43 45 1 78 43 74 1 79 43 75 1 80 44 45 1 81 44 76 1 82 44 77 1 83 45 78 1 84 45 79 1 @MOLECULE CANDESARTAN CILEXETIL 79 84 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4188 2.1658 -0.5471 C.3 1 LIG1 0.0531 2 N -0.0973 0.8094 -0.7257 N.ar 1 LIG1 -0.2888 3 C 1.8891 2.2765 -0.9142 C.ar 1 LIG1 -0.0276 4 C -0.7124 -0.0508 0.2027 C.ar 1 LIG1 0.0860 5 C -0.0555 0.1197 -1.8905 C.ar 1 LIG1 0.2995 6 C 2.8404 1.4438 -0.2914 C.ar 1 LIG1 -0.0563 7 C 2.3118 3.2126 -1.8792 C.ar 1 LIG1 -0.0563 8 C -0.9234 -1.2538 -0.5435 C.ar 1 LIG1 0.0935 9 C -1.0967 0.0181 1.5705 C.ar 1 LIG1 0.0847 10 O 0.4572 0.7460 -2.9699 O.3 1 LIG1 -0.4638 11 N -0.5227 -1.1264 -1.8561 N.ar 1 LIG1 -0.1949 12 C 4.1994 1.5379 -0.6424 C.ar 1 LIG1 -0.0537 13 C 3.6730 3.3048 -2.2256 C.ar 1 LIG1 -0.0537 14 C -1.4834 -2.3763 0.1037 C.ar 1 LIG1 -0.0341 15 C -0.9767 1.2456 2.3868 C.2 1 LIG1 0.3441 16 C -1.6382 -1.1295 2.1916 C.ar 1 LIG1 -0.0456 17 C 0.7940 -0.0756 -4.0791 C.3 1 LIG1 0.0899 18 C 4.6286 2.4616 -1.6199 C.ar 1 LIG1 -0.0172 19 C -1.8295 -2.3183 1.4649 C.ar 1 LIG1 -0.0588 20 O -0.2283 1.0236 3.4994 O.3 1 LIG1 -0.4213 21 O -1.4933 2.3210 2.0754 O.2 1 LIG1 -0.2448 22 C 1.4662 0.7980 -5.1406 C.3 1 LIG1 -0.0306 23 C 6.0467 2.5366 -2.0090 C.ar 1 LIG1 -0.0072 24 C 0.1091 2.1529 4.2617 C.3 1 LIG1 0.2501 25 C 6.7084 1.4764 -2.6870 C.ar 1 LIG1 0.0282 26 C 6.7803 3.6988 -1.6837 C.ar 1 LIG1 -0.0534 27 O 0.9824 3.0575 3.6166 O.3 1 LIG1 -0.3941 28 C 0.7059 1.6693 5.5993 C.3 1 LIG1 0.0102 29 C 8.0818 1.5872 -2.9960 C.ar 1 LIG1 -0.0504 30 C 6.0075 0.2559 -3.0792 C.ar 1 LIG1 0.1799 31 C 8.1461 3.8080 -2.0045 C.ar 1 LIG1 -0.0611 32 C 2.1772 2.5950 3.1211 C.2 1 LIG1 0.5133 33 C 8.7993 2.7488 -2.6579 C.ar 1 LIG1 -0.0611 34 N 6.4173 -0.9889 -2.8142 N.ar 1 LIG1 -0.2388 35 N 4.8709 0.2052 -3.7691 N.ar 1 LIG1 -0.1084 36 O 2.8548 3.6101 2.5191 O.3 1 LIG1 -0.4304 37 O 2.5924 1.4365 3.1520 O.2 1 LIG1 -0.2027 38 N 5.5240 -1.8639 -3.3271 N.ar 1 LIG1 -0.0464 39 N 4.6015 -1.1455 -3.8959 N.ar 1 LIG1 -0.0229 40 C 2.4323 4.9738 2.5198 C.3 1 LIG1 0.1065 41 C 3.6873 5.8489 2.3551 C.3 1 LIG1 -0.0156 42 C 1.4326 5.2402 1.3754 C.3 1 LIG1 -0.0156 43 C 3.3218 7.3398 2.2744 C.3 1 LIG1 -0.0497 44 C 1.0637 6.7294 1.2934 C.3 1 LIG1 -0.0497 45 C 2.3174 7.6056 1.1416 C.3 1 LIG1 -0.0528 46 H -0.8056 2.7102 4.4714 H 1 LIG1 0.1205 47 H -0.1862 2.8509 -1.1420 H 1 LIG1 0.0543 48 H 0.3436 2.4824 0.4840 H 1 LIG1 0.0543 49 H 2.5284 0.7251 0.4522 H 1 LIG1 0.0621 50 H 1.5935 3.8581 -2.3629 H 1 LIG1 0.0621 51 H 4.9163 0.8870 -0.1639 H 1 LIG1 0.0624 52 H 3.9831 4.0186 -2.9747 H 1 LIG1 0.0624 53 H -1.6409 -3.2885 -0.4524 H 1 LIG1 0.0639 54 H -1.9290 -1.1010 3.2325 H 1 LIG1 0.0626 55 H 1.4773 -0.8686 -3.7700 H 1 LIG1 0.0695 56 H -0.1002 -0.5431 -4.4943 H 1 LIG1 0.0695 57 H -2.2528 -3.1852 1.9512 H 1 LIG1 0.0618 58 H 1.7651 0.2029 -6.0035 H 1 LIG1 0.0262 59 H 0.7913 1.5803 -5.4883 H 1 LIG1 0.0262 60 H 2.3586 1.2800 -4.7408 H 1 LIG1 0.0262 61 H 6.2918 4.5150 -1.1712 H 1 LIG1 0.0624 62 H 1.5766 1.0324 5.4468 H 1 LIG1 0.0301 63 H 0.9929 2.5270 6.2081 H 1 LIG1 0.0301 64 H -0.0437 1.0943 6.1434 H 1 LIG1 0.0301 65 H 8.5900 0.7826 -3.5077 H 1 LIG1 0.0625 66 H 8.6927 4.7027 -1.7446 H 1 LIG1 0.0618 67 H 9.8482 2.8285 -2.9033 H 1 LIG1 0.0618 68 H 7.2443 -1.2736 -2.3098 H 1 LIG1 0.1923 69 H 1.9736 5.2297 3.4760 H 1 LIG1 0.0735 70 H 4.3701 5.6808 3.1885 H 1 LIG1 0.0301 71 H 4.2242 5.5569 1.4511 H 1 LIG1 0.0301 72 H 1.8685 4.9240 0.4277 H 1 LIG1 0.0301 73 H 0.5267 4.6504 1.5134 H 1 LIG1 0.0301 74 H 2.8953 7.6631 3.2249 H 1 LIG1 0.0266 75 H 4.2220 7.9355 2.1206 H 1 LIG1 0.0266 76 H 0.3878 6.8989 0.4548 H 1 LIG1 0.0266 77 H 0.5199 7.0204 2.1931 H 1 LIG1 0.0266 78 H 2.0365 8.6592 1.1324 H 1 LIG1 0.0265 79 H 2.7899 7.4031 0.1795 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 47 1 4 1 48 1 5 2 4 ar 6 2 5 ar 7 3 6 ar 8 3 7 ar 9 4 8 ar 10 4 9 ar 11 5 10 1 12 5 11 ar 13 6 12 ar 14 6 49 1 15 7 13 ar 16 7 50 1 17 8 11 ar 18 8 14 ar 19 9 15 1 20 9 16 ar 21 10 17 1 22 12 18 ar 23 12 51 1 24 13 18 ar 25 13 52 1 26 14 19 ar 27 14 53 1 28 15 20 1 29 15 21 2 30 16 19 ar 31 16 54 1 32 17 22 1 33 17 55 1 34 17 56 1 35 18 23 1 36 19 57 1 37 20 24 1 38 22 58 1 39 22 59 1 40 22 60 1 41 23 25 ar 42 23 26 ar 43 24 27 1 44 24 28 1 45 24 46 1 46 25 29 ar 47 25 30 1 48 26 31 ar 49 26 61 1 50 27 32 1 51 28 62 1 52 28 63 1 53 28 64 1 54 29 33 ar 55 29 65 1 56 30 34 ar 57 30 35 ar 58 31 33 ar 59 31 66 1 60 32 36 1 61 32 37 2 62 33 67 1 63 34 38 ar 64 34 68 1 65 35 39 ar 66 36 40 1 67 38 39 ar 68 40 41 1 69 40 42 1 70 40 69 1 71 41 43 1 72 41 70 1 73 41 71 1 74 42 44 1 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-1.5422 C.ar 1 LIG1 -0.0464 19 C 2.3154 -1.8631 -2.9647 C.ar 1 LIG1 -0.0074 20 C 2.3033 -0.4535 -2.7808 C.ar 1 LIG1 0.0015 21 C -2.2678 -3.0646 2.0982 C.3 1 LIG1 -0.0548 22 C 0.4778 0.9123 6.7024 C.3 1 LIG1 -0.0548 23 C 3.4912 -3.0161 0.4148 C.ar 1 LIG1 -0.0531 24 C 2.7344 -4.1240 -2.0304 C.ar 1 LIG1 -0.0418 25 C 3.1186 -4.9740 -0.9772 C.ar 1 LIG1 0.0554 26 C 1.9142 -2.3743 -4.2281 C.ar 1 LIG1 -0.0350 27 C 3.4938 -4.4100 0.2525 C.ar 1 LIG1 -0.0495 28 C 1.8978 0.4070 -3.8346 C.ar 1 LIG1 0.0501 29 C -3.1866 -3.1186 0.8726 C.3 1 LIG1 -0.0652 30 C -0.5444 1.7755 7.4503 C.3 1 LIG1 -0.0652 31 C 1.5146 -1.5183 -5.2691 C.ar 1 LIG1 0.0430 32 C 1.5059 -0.1300 -5.0724 C.ar 1 LIG1 -0.0244 33 C 3.1088 -6.4815 -1.1848 C.3 1 LIG1 0.4174 34 H 1.3878 -1.6276 1.5186 H 1 LIG1 0.0427 35 H 2.4345 -1.6387 2.9148 H 1 LIG1 0.0427 36 H 2.7379 0.8742 2.6257 H 1 LIG1 0.0306 37 H 1.6015 0.8405 1.3138 H 1 LIG1 0.0306 38 H 3.8372 1.0204 0.4917 H 1 LIG1 0.0644 39 H 0.2176 -2.7891 3.3760 H 1 LIG1 0.0426 40 H -0.9878 -1.7940 4.1455 H 1 LIG1 0.0426 41 H 1.2581 -1.2834 5.1281 H 1 LIG1 0.0426 42 H 1.9461 0.1978 4.5212 H 1 LIG1 0.0426 43 H -1.8025 -0.9642 1.9476 H 1 LIG1 0.0277 44 H -0.6770 -2.0054 1.1157 H 1 LIG1 0.0277 45 H -0.2410 1.3695 4.7214 H 1 LIG1 0.0277 46 H -0.9568 -0.0568 5.4268 H 1 LIG1 0.0277 47 H 2.6901 1.1552 -1.3953 H 1 LIG1 0.0628 48 H -1.7315 -4.0102 2.1864 H 1 LIG1 0.0263 49 H -2.8756 -2.9692 2.9986 H 1 LIG1 0.0263 50 H 0.7063 0.0285 7.2991 H 1 LIG1 0.0263 51 H 1.4113 1.4675 6.6031 H 1 LIG1 0.0263 52 H 3.7761 -2.6526 1.3861 H 1 LIG1 0.0624 53 H 2.4489 -4.6143 -2.9450 H 1 LIG1 0.0629 54 H 4.9111 0.1270 2.1562 H 1 LIG1 0.2102 55 H 1.8959 -3.4277 -4.4493 H 1 LIG1 0.0638 56 H 3.7836 -5.0376 1.0821 H 1 LIG1 0.0623 57 H -3.8889 -3.9488 0.9499 H 1 LIG1 0.0230 58 H -3.7666 -2.2005 0.7743 H 1 LIG1 0.0230 59 H -2.6125 -3.2530 -0.0446 H 1 LIG1 0.0230 60 H -0.1651 2.0652 8.4305 H 1 LIG1 0.0230 61 H -0.7687 2.6882 6.8976 H 1 LIG1 0.0230 62 H -1.4798 1.2362 7.6019 H 1 LIG1 0.0230 63 H 1.1980 0.5261 -5.8734 H 1 LIG1 0.0647 @BOND 1 1 28 1 2 2 31 1 3 3 33 1 4 4 33 1 5 5 33 1 6 6 54 1 7 6 10 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 13 1 18 10 38 1 19 11 14 1 20 11 39 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 16 ar 26 13 18 ar 27 14 21 1 28 14 43 1 29 14 44 1 30 15 22 1 31 15 45 1 32 15 46 1 33 16 17 ar 34 16 23 ar 35 17 19 ar 36 17 24 ar 37 18 20 ar 38 18 47 1 39 19 20 ar 40 19 26 ar 41 20 28 ar 42 21 29 1 43 21 48 1 44 21 49 1 45 22 30 1 46 22 50 1 47 22 51 1 48 23 27 ar 49 23 52 1 50 24 25 ar 51 24 53 1 52 25 27 ar 53 25 33 1 54 26 31 ar 55 26 55 1 56 27 56 1 57 28 32 ar 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 32 ar 65 32 63 1 @MOLECULE HALOFANTRINE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.6690 2.3267 -2.0927 Cl 1 LIG1 -0.0829 2 CL 6.8642 -1.6965 -4.9272 Cl 1 LIG1 -0.0835 3 F 1.1222 -5.8058 -4.6960 F 1 LIG1 -0.1659 4 F 1.9519 -6.5326 -2.8304 F 1 LIG1 -0.1659 5 F -0.1940 -6.4242 -3.0947 F 1 LIG1 -0.1659 6 O -1.1998 0.0939 -0.9275 O.3 1 LIG1 -0.3871 7 N 0.3077 -1.4212 2.9648 N.3 1 LIG1 -0.3022 8 C 0.1837 -1.3367 1.5090 C.3 1 LIG1 0.0015 9 C 0.3031 0.1168 1.0079 C.3 1 LIG1 -0.0099 10 C 0.1346 0.3113 -0.5142 C.3 1 LIG1 0.0819 11 C -0.1670 -2.7297 3.4185 C.3 1 LIG1 -0.0011 12 C 1.6899 -1.1799 3.3936 C.3 1 LIG1 -0.0011 13 C 1.2128 -0.3889 -1.3589 C.ar 1 LIG1 -0.0108 14 C -0.3857 -2.7667 4.9425 C.3 1 LIG1 -0.0405 15 C 1.7335 0.0381 4.3285 C.3 1 LIG1 -0.0405 16 C 1.1445 -1.7273 -1.8484 C.ar 1 LIG1 -0.0116 17 C 2.2152 -2.2498 -2.6390 C.ar 1 LIG1 -0.0092 18 C 2.3533 0.3841 -1.6482 C.ar 1 LIG1 -0.0464 19 C 3.3547 -1.4397 -2.9288 C.ar 1 LIG1 -0.0074 20 C 3.4193 -0.1133 -2.4215 C.ar 1 LIG1 0.0015 21 C -0.9852 -4.0999 5.4104 C.3 1 LIG1 -0.0548 22 C 3.1556 0.3494 4.8140 C.3 1 LIG1 -0.0548 23 C 0.0391 -2.5686 -1.5632 C.ar 1 LIG1 -0.0531 24 C 2.1190 -3.5837 -3.1196 C.ar 1 LIG1 -0.0418 25 C 1.0093 -4.3998 -2.8341 C.ar 1 LIG1 0.0554 26 C 4.4451 -1.9089 -3.7096 C.ar 1 LIG1 -0.0350 27 C -0.0321 -3.8842 -2.0462 C.ar 1 LIG1 -0.0495 28 C 4.5460 0.7071 -2.6911 C.ar 1 LIG1 0.0501 29 C -1.2098 -4.1450 6.9260 C.3 1 LIG1 -0.0652 30 C 3.2062 1.5641 5.7472 C.3 1 LIG1 -0.0652 31 C 5.5582 -1.0923 -3.9751 C.ar 1 LIG1 0.0430 32 C 5.6088 0.2132 -3.4661 C.ar 1 LIG1 -0.0244 33 C 0.9631 -5.8223 -3.3727 C.3 1 LIG1 0.4174 34 H -0.7990 -1.7077 1.2174 H 1 LIG1 0.0427 35 H 0.9233 -1.9839 1.0359 H 1 LIG1 0.0427 36 H 1.2740 0.5254 1.2882 H 1 LIG1 0.0306 37 H -0.4342 0.7307 1.5273 H 1 LIG1 0.0306 38 H 0.2588 1.3811 -0.6882 H 1 LIG1 0.0644 39 H -1.1240 -2.9467 2.9419 H 1 LIG1 0.0426 40 H 0.5230 -3.5139 3.1028 H 1 LIG1 0.0426 41 H 2.1059 -2.0507 3.9020 H 1 LIG1 0.0426 42 H 2.3468 -1.0085 2.5399 H 1 LIG1 0.0426 43 H 0.5543 -2.6000 5.4688 H 1 LIG1 0.0277 44 H -1.0500 -1.9513 5.2322 H 1 LIG1 0.0277 45 H 1.3287 0.9100 3.8131 H 1 LIG1 0.0277 46 H 1.0877 -0.1365 5.1899 H 1 LIG1 0.0277 47 H 2.3963 1.3899 -1.2592 H 1 LIG1 0.0628 48 H -1.9344 -4.2734 4.9020 H 1 LIG1 0.0263 49 H -0.3257 -4.9187 5.1207 H 1 LIG1 0.0263 50 H 3.5630 -0.5191 5.3328 H 1 LIG1 0.0263 51 H 3.8040 0.5287 3.9556 H 1 LIG1 0.0263 52 H -0.7870 -2.2426 -0.9568 H 1 LIG1 0.0624 53 H 2.8885 -4.0364 -3.7207 H 1 LIG1 0.0629 54 H -1.7690 0.6417 -0.4087 H 1 LIG1 0.2102 55 H 4.4742 -2.8990 -4.1311 H 1 LIG1 0.0638 56 H -0.8922 -4.4901 -1.8029 H 1 LIG1 0.0623 57 H -1.6358 -5.1022 7.2273 H 1 LIG1 0.0230 58 H -0.2726 -4.0130 7.4673 H 1 LIG1 0.0230 59 H -1.8958 -3.3602 7.2460 H 1 LIG1 0.0230 60 H 4.2273 1.7600 6.0750 H 1 LIG1 0.0230 61 H 2.8397 2.4608 5.2467 H 1 LIG1 0.0230 62 H 2.5965 1.4031 6.6367 H 1 LIG1 0.0230 63 H 6.4653 0.8389 -3.6707 H 1 LIG1 0.0647 @BOND 1 1 28 1 2 2 31 1 3 3 33 1 4 4 33 1 5 5 33 1 6 6 54 1 7 6 10 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 13 1 18 10 38 1 19 11 14 1 20 11 39 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 16 ar 26 13 18 ar 27 14 21 1 28 14 43 1 29 14 44 1 30 15 22 1 31 15 45 1 32 15 46 1 33 16 17 ar 34 16 23 ar 35 17 19 ar 36 17 24 ar 37 18 20 ar 38 18 47 1 39 19 20 ar 40 19 26 ar 41 20 28 ar 42 21 29 1 43 21 48 1 44 21 49 1 45 22 30 1 46 22 50 1 47 22 51 1 48 23 27 ar 49 23 52 1 50 24 25 ar 51 24 53 1 52 25 27 ar 53 25 33 1 54 26 31 ar 55 26 55 1 56 27 56 1 57 28 32 ar 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 32 ar 65 32 63 1 @MOLECULE CARVEDILOL 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1078 0.7909 -0.5445 O.3 1 LIG1 -0.4887 2 O 4.2401 2.2625 -1.6029 O.3 1 LIG1 -0.3872 3 O 2.9684 7.5888 1.9667 O.3 1 LIG1 -0.4870 4 O 3.0019 8.9289 4.2702 O.3 1 LIG1 -0.4915 5 N -2.8366 -1.3279 0.7635 N.ar 1 LIG1 -0.3540 6 N 2.9011 4.5225 -0.0863 N.3 1 LIG1 -0.3102 7 C -0.8517 -0.3781 0.1171 C.ar 1 LIG1 0.0490 8 C -1.8198 0.6741 0.3101 C.ar 1 LIG1 0.0109 9 C -1.5199 -1.6032 0.4096 C.ar 1 LIG1 0.0510 10 C -3.0361 0.0471 0.7093 C.ar 1 LIG1 0.0476 11 C 0.5109 -0.4209 -0.2702 C.ar 1 LIG1 0.1303 12 C 2.9168 2.2697 -1.1050 C.3 1 LIG1 0.1015 13 C 2.4877 0.8113 -0.8818 C.3 1 LIG1 0.1166 14 C 2.8900 3.0905 0.1960 C.3 1 LIG1 0.0253 15 C -0.8481 -2.8354 0.3193 C.ar 1 LIG1 -0.0375 16 C -1.8064 2.0844 0.1938 C.ar 1 LIG1 -0.0519 17 C 1.1800 -1.6683 -0.3578 C.ar 1 LIG1 -0.0192 18 C -4.1906 0.8074 0.9788 C.ar 1 LIG1 -0.0378 19 C 0.5031 -2.8664 -0.0645 C.ar 1 LIG1 -0.0563 20 C 2.9113 5.3497 1.1158 C.3 1 LIG1 0.0302 21 C -2.9603 2.8459 0.4634 C.ar 1 LIG1 -0.0611 22 C -4.1522 2.2085 0.8555 C.ar 1 LIG1 -0.0598 23 C 2.9516 6.8394 0.7599 C.3 1 LIG1 0.1022 24 C 3.0043 8.9662 1.8880 C.ar 1 LIG1 0.1619 25 C 3.0220 9.6773 3.1109 C.ar 1 LIG1 0.1615 26 C 3.0236 9.6825 0.6640 C.ar 1 LIG1 -0.0163 27 C 3.0588 11.0950 3.0935 C.ar 1 LIG1 -0.0163 28 C 3.0602 11.0886 0.6590 C.ar 1 LIG1 -0.0581 29 C 3.0778 11.7946 1.8735 C.ar 1 LIG1 -0.0581 30 C 3.0188 9.6124 5.5148 C.3 1 LIG1 0.0790 31 H 2.2626 2.7203 -1.8532 H 1 LIG1 0.0640 32 H -3.5327 -2.0133 1.0190 H 1 LIG1 0.1659 33 H 3.0869 0.3595 -0.0891 H 1 LIG1 0.0723 34 H 2.6451 0.2378 -1.7970 H 1 LIG1 0.0723 35 H 1.9866 2.8502 0.7580 H 1 LIG1 0.0450 36 H 3.7314 2.8135 0.8330 H 1 LIG1 0.0450 37 H -1.3676 -3.7553 0.5441 H 1 LIG1 0.0638 38 H -0.8972 2.5846 -0.1059 H 1 LIG1 0.0624 39 H 2.2166 -1.7338 -0.6506 H 1 LIG1 0.0654 40 H -5.1046 0.3172 1.2801 H 1 LIG1 0.0638 41 H 3.7091 4.7412 -0.6615 H 1 LIG1 0.1221 42 H 1.0223 -3.8108 -0.1350 H 1 LIG1 0.0619 43 H 2.0273 5.1424 1.7199 H 1 LIG1 0.0457 44 H 3.7775 5.1030 1.7310 H 1 LIG1 0.0457 45 H -2.9298 3.9214 0.3691 H 1 LIG1 0.0618 46 H -5.0360 2.7940 1.0618 H 1 LIG1 0.0618 47 H 3.8443 7.0548 0.1702 H 1 LIG1 0.0709 48 H 2.0744 7.1004 0.1654 H 1 LIG1 0.0709 49 H 4.2492 1.7992 -2.4266 H 1 LIG1 0.2100 50 H 3.0109 9.1759 -0.2888 H 1 LIG1 0.0655 51 H 3.0733 11.6719 4.0054 H 1 LIG1 0.0655 52 H 3.0747 11.6254 -0.2781 H 1 LIG1 0.0619 53 H 3.1059 12.8744 1.8702 H 1 LIG1 0.0619 54 H 2.9994 8.8836 6.3249 H 1 LIG1 0.0660 55 H 3.9249 10.2087 5.6304 H 1 LIG1 0.0660 56 H 2.1447 10.2549 5.6292 H 1 LIG1 0.0660 @BOND 1 1 11 1 2 1 13 1 3 2 49 1 4 2 12 1 5 3 23 1 6 3 24 1 7 4 25 1 8 4 30 1 9 5 9 ar 10 5 10 ar 11 5 32 1 12 6 14 1 13 6 20 1 14 6 41 1 15 7 8 ar 16 7 9 ar 17 7 11 ar 18 8 10 ar 19 8 16 ar 20 9 15 ar 21 10 18 ar 22 11 17 ar 23 12 13 1 24 12 14 1 25 12 31 1 26 13 33 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 19 ar 31 15 37 1 32 16 21 ar 33 16 38 1 34 17 19 ar 35 17 39 1 36 18 22 ar 37 18 40 1 38 19 42 1 39 20 23 1 40 20 43 1 41 20 44 1 42 21 22 ar 43 21 45 1 44 22 46 1 45 23 47 1 46 23 48 1 47 24 25 ar 48 24 26 ar 49 25 27 ar 50 26 28 ar 51 26 50 1 52 27 29 ar 53 27 51 1 54 28 29 ar 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @MOLECULE CARVEDILOL 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5596 0.6637 -0.0565 O.3 1 LIG1 -0.4887 2 O 2.1537 3.0817 -2.6905 O.3 1 LIG1 -0.3872 3 O 2.7690 7.8308 1.7607 O.3 1 LIG1 -0.4870 4 O 1.7742 9.6120 3.4756 O.3 1 LIG1 -0.4915 5 N -2.3257 -1.8543 0.8117 N.ar 1 LIG1 -0.3540 6 N 2.6555 4.7310 -0.2396 N.3 1 LIG1 -0.3102 7 C -0.4095 -0.6671 0.3859 C.ar 1 LIG1 0.0490 8 C -1.4594 0.2651 0.7220 C.ar 1 LIG1 0.0109 9 C -0.9854 -1.9703 0.4599 C.ar 1 LIG1 0.0510 10 C -2.6303 -0.5079 0.9755 C.ar 1 LIG1 0.0476 11 C 0.9595 -0.5641 0.0303 C.ar 1 LIG1 0.1303 12 C 2.2217 2.5753 -1.3739 C.3 1 LIG1 0.1015 13 C 1.3971 1.2798 -1.3255 C.3 1 LIG1 0.1166 14 C 1.6843 3.6551 -0.4203 C.3 1 LIG1 0.0253 15 C -0.2183 -3.1211 0.1969 C.ar 1 LIG1 -0.0375 16 C -1.5565 1.6716 0.8423 C.ar 1 LIG1 -0.0519 17 C 1.7270 -1.7195 -0.2226 C.ar 1 LIG1 -0.0192 18 C -3.8461 0.1085 1.3297 C.ar 1 LIG1 -0.0378 19 C 1.1405 -2.9955 -0.1421 C.ar 1 LIG1 -0.0563 20 C 2.2009 5.7701 0.6788 C.3 1 LIG1 0.0302 21 C -2.7714 2.2898 1.1967 C.ar 1 LIG1 -0.0611 22 C -3.9167 1.5092 1.4398 C.ar 1 LIG1 -0.0598 23 C 3.2655 6.8583 0.8519 C.3 1 LIG1 0.1022 24 C 3.5663 8.9143 2.0690 C.ar 1 LIG1 0.1619 25 C 3.0379 9.8597 2.9794 C.ar 1 LIG1 0.1615 26 C 4.8608 9.1164 1.5261 C.ar 1 LIG1 -0.0163 27 C 3.8111 10.9943 3.3345 C.ar 1 LIG1 -0.0163 28 C 5.6185 10.2455 1.8856 C.ar 1 LIG1 -0.0581 29 C 5.0939 11.1842 2.7896 C.ar 1 LIG1 -0.0581 30 C 1.2149 10.5420 4.3915 C.3 1 LIG1 0.0790 31 H 3.2619 2.3435 -1.1403 H 1 LIG1 0.0640 32 H -2.9707 -2.6219 0.9321 H 1 LIG1 0.1659 33 H 1.7390 0.5972 -2.1061 H 1 LIG1 0.0723 34 H 0.3431 1.4876 -1.5174 H 1 LIG1 0.0723 35 H 0.7334 4.0469 -0.7846 H 1 LIG1 0.0450 36 H 1.4802 3.2015 0.5502 H 1 LIG1 0.0450 37 H -0.6708 -4.1000 0.2581 H 1 LIG1 0.0638 38 H -0.6859 2.2822 0.6608 H 1 LIG1 0.0624 39 H 2.7705 -1.6245 -0.4845 H 1 LIG1 0.0654 40 H -4.7239 -0.4922 1.5176 H 1 LIG1 0.0638 41 H 3.5349 4.3454 0.0905 H 1 LIG1 0.1221 42 H 1.7325 -3.8767 -0.3410 H 1 LIG1 0.0619 43 H 1.2777 6.2183 0.3093 H 1 LIG1 0.0457 44 H 1.9709 5.3339 1.6517 H 1 LIG1 0.0457 45 H -2.8237 3.3652 1.2823 H 1 LIG1 0.0618 46 H -4.8477 1.9844 1.7115 H 1 LIG1 0.0618 47 H 4.1861 6.4173 1.2381 H 1 LIG1 0.0709 48 H 3.4824 7.3192 -0.1133 H 1 LIG1 0.0709 49 H 2.5983 3.9162 -2.7044 H 1 LIG1 0.2100 50 H 5.2978 8.4181 0.8290 H 1 LIG1 0.0655 51 H 3.4422 11.7368 4.0253 H 1 LIG1 0.0655 52 H 6.6035 10.3909 1.4669 H 1 LIG1 0.0619 53 H 5.6753 12.0515 3.0660 H 1 LIG1 0.0619 54 H 0.2214 10.2034 4.6851 H 1 LIG1 0.0660 55 H 1.8168 10.6209 5.2977 H 1 LIG1 0.0660 56 H 1.1062 11.5295 3.9411 H 1 LIG1 0.0660 @BOND 1 1 11 1 2 1 13 1 3 2 49 1 4 2 12 1 5 3 23 1 6 3 24 1 7 4 25 1 8 4 30 1 9 5 9 ar 10 5 10 ar 11 5 32 1 12 6 14 1 13 6 20 1 14 6 41 1 15 7 8 ar 16 7 9 ar 17 7 11 ar 18 8 10 ar 19 8 16 ar 20 9 15 ar 21 10 18 ar 22 11 17 ar 23 12 13 1 24 12 14 1 25 12 31 1 26 13 33 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 19 ar 31 15 37 1 32 16 21 ar 33 16 38 1 34 17 19 ar 35 17 39 1 36 18 22 ar 37 18 40 1 38 19 42 1 39 20 23 1 40 20 43 1 41 20 44 1 42 21 22 ar 43 21 45 1 44 22 46 1 45 23 47 1 46 23 48 1 47 24 25 ar 48 24 26 ar 49 25 27 ar 50 26 28 ar 51 26 50 1 52 27 29 ar 53 27 51 1 54 28 29 ar 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @MOLECULE MIRTAZAPINE 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4165 1.3565 0.4765 N.pl3 1 LIG1 -0.3054 2 N 2.2669 0.1448 -1.3447 N.3 1 LIG1 -0.3018 3 N 0.3128 2.3421 2.6360 N.ar 1 LIG1 -0.2400 4 C 0.2789 -0.0691 0.1353 C.3 1 LIG1 0.0630 5 C 0.8762 -0.3092 -1.2743 C.3 1 LIG1 0.0214 6 C 1.7823 1.8569 0.3359 C.3 1 LIG1 0.0269 7 C 2.3095 1.5816 -1.0814 C.3 1 LIG1 0.0145 8 C -1.0960 -0.7543 0.2240 C.ar 1 LIG1 -0.0223 9 C -0.3402 1.8903 1.5374 C.ar 1 LIG1 0.1253 10 C -2.3451 -0.0753 0.1883 C.ar 1 LIG1 -0.0380 11 C -2.4246 1.4353 0.1752 C.3 1 LIG1 0.0012 12 C -1.7433 1.9784 1.4107 C.ar 1 LIG1 -0.0031 13 C 2.7997 -0.1218 -2.6732 C.3 1 LIG1 -0.0126 14 C -1.0975 -2.1658 0.3053 C.ar 1 LIG1 -0.0565 15 C -3.5500 -0.8111 0.2235 C.ar 1 LIG1 -0.0579 16 C -2.4909 2.5450 2.4630 C.ar 1 LIG1 -0.0536 17 C -2.3010 -2.8934 0.3421 C.ar 1 LIG1 -0.0614 18 C -3.5303 -2.2150 0.2972 C.ar 1 LIG1 -0.0615 19 C -1.8101 3.0094 3.6029 C.ar 1 LIG1 -0.0432 20 C -0.4087 2.8836 3.6399 C.ar 1 LIG1 0.0297 21 H 0.9088 -0.5963 0.8539 H 1 LIG1 0.0563 22 H 0.2716 0.1957 -2.0300 H 1 LIG1 0.0448 23 H 0.8520 -1.3739 -1.5095 H 1 LIG1 0.0448 24 H 1.8083 2.9310 0.5247 H 1 LIG1 0.0477 25 H 2.4250 1.3825 1.0790 H 1 LIG1 0.0477 26 H 3.3362 1.9399 -1.1654 H 1 LIG1 0.0442 27 H 1.7164 2.1238 -1.8201 H 1 LIG1 0.0442 28 H -1.9503 1.8248 -0.7266 H 1 LIG1 0.0363 29 H -3.4628 1.7685 0.1457 H 1 LIG1 0.0363 30 H 2.7786 -1.1911 -2.8862 H 1 LIG1 0.0391 31 H 2.2247 0.3920 -3.4451 H 1 LIG1 0.0391 32 H 3.8366 0.2090 -2.7425 H 1 LIG1 0.0391 33 H -0.1610 -2.7038 0.3317 H 1 LIG1 0.0621 34 H -4.5010 -0.2992 0.2054 H 1 LIG1 0.0620 35 H -3.5668 2.6187 2.4024 H 1 LIG1 0.0622 36 H -2.2799 -3.9716 0.4014 H 1 LIG1 0.0618 37 H -4.4568 -2.7694 0.3260 H 1 LIG1 0.0618 38 H -2.3483 3.4486 4.4296 H 1 LIG1 0.0633 39 H 0.1486 3.2285 4.4982 H 1 LIG1 0.0830 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 ar 8 3 20 ar 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 10 ar 20 8 14 ar 21 9 12 ar 22 10 11 1 23 10 15 ar 24 11 12 1 25 11 28 1 26 11 29 1 27 12 16 ar 28 13 30 1 29 13 31 1 30 13 32 1 31 14 17 ar 32 14 33 1 33 15 18 ar 34 15 34 1 35 16 19 ar 36 16 35 1 37 17 18 ar 38 17 36 1 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 @MOLECULE MIRTAZAPINE 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.5117 1.0601 0.6495 N.pl3 1 LIG1 -0.3054 2 N 2.3870 0.1554 -1.4403 N.3 1 LIG1 -0.3018 3 N 0.2594 2.2027 2.6816 N.ar 1 LIG1 -0.2400 4 C 0.0602 0.1729 -0.4402 C.3 1 LIG1 0.0630 5 C 1.2613 -0.6634 -0.9669 C.3 1 LIG1 0.0214 6 C 1.9277 1.4494 0.6101 C.3 1 LIG1 0.0269 7 C 2.4221 1.4930 -0.8443 C.3 1 LIG1 0.0145 8 C -1.1679 -0.6884 -0.1170 C.ar 1 LIG1 -0.0223 9 C -0.3416 1.7510 1.5512 C.ar 1 LIG1 0.1253 10 C -2.4109 -0.0512 0.0913 C.ar 1 LIG1 -0.0380 11 C -2.4722 1.4592 0.1099 C.3 1 LIG1 0.0012 12 C -1.7312 1.9825 1.3247 C.ar 1 LIG1 -0.0031 13 C 2.3970 0.2651 -2.8926 C.3 1 LIG1 -0.0126 14 C -1.1070 -2.1022 -0.0457 C.ar 1 LIG1 -0.0565 15 C -3.5728 -0.8091 0.3475 C.ar 1 LIG1 -0.0579 16 C -2.4663 2.7024 2.2917 C.ar 1 LIG1 -0.0536 17 C -2.2671 -2.8578 0.2110 C.ar 1 LIG1 -0.0614 18 C -3.5019 -2.2126 0.4025 C.ar 1 LIG1 -0.0615 19 C -1.8209 3.1676 3.4484 C.ar 1 LIG1 -0.0432 20 C -0.4541 2.8871 3.5970 C.ar 1 LIG1 0.0297 21 H -0.2360 0.8173 -1.2677 H 1 LIG1 0.0563 22 H 0.9458 -1.3459 -1.7576 H 1 LIG1 0.0448 23 H 1.6379 -1.2887 -0.1564 H 1 LIG1 0.0448 24 H 2.0792 2.4400 1.0393 H 1 LIG1 0.0477 25 H 2.5176 0.7502 1.2039 H 1 LIG1 0.0477 26 H 3.4410 1.8780 -0.8949 H 1 LIG1 0.0442 27 H 1.7952 2.1832 -1.4120 H 1 LIG1 0.0442 28 H -2.0540 1.8857 -0.8014 H 1 LIG1 0.0363 29 H -3.5137 1.7827 0.1342 H 1 LIG1 0.0363 30 H 2.4674 -0.7216 -3.3515 H 1 LIG1 0.0391 31 H 1.4903 0.7489 -3.2587 H 1 LIG1 0.0391 32 H 3.2562 0.8476 -3.2271 H 1 LIG1 0.0391 33 H -0.1797 -2.6352 -0.1872 H 1 LIG1 0.0621 34 H -4.5193 -0.3171 0.5168 H 1 LIG1 0.0620 35 H -3.5209 2.8926 2.1558 H 1 LIG1 0.0622 36 H -2.2088 -3.9351 0.2602 H 1 LIG1 0.0618 37 H -4.3910 -2.7925 0.6018 H 1 LIG1 0.0618 38 H -2.3606 3.7186 4.2042 H 1 LIG1 0.0633 39 H 0.0823 3.2212 4.4728 H 1 LIG1 0.0830 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 ar 8 3 20 ar 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 10 ar 20 8 14 ar 21 9 12 ar 22 10 11 1 23 10 15 ar 24 11 12 1 25 11 28 1 26 11 29 1 27 12 16 ar 28 13 30 1 29 13 31 1 30 13 32 1 31 14 17 ar 32 14 33 1 33 15 18 ar 34 15 34 1 35 16 19 ar 36 16 35 1 37 17 18 ar 38 17 36 1 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 @MOLECULE NISOLDIPINE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2602 1.6372 0.4764 O.3 1 LIG1 -0.4611 2 O -5.7930 -0.1783 -0.2198 O.3 1 LIG1 -0.4646 3 O 1.3247 -0.3502 0.7373 O.2 1 LIG1 -0.2452 4 O -4.7824 1.7851 -0.7622 O.2 1 LIG1 -0.2452 5 O -1.8014 3.6375 0.3885 O.co2 1 LIG1 -0.5760 6 O -3.8109 4.0741 1.0640 O.2 1 LIG1 0.0415 7 N -2.1438 -2.1033 -1.1365 N.pl3 1 LIG1 -0.3207 8 N -2.7952 3.3871 1.0598 N.pl3 1 LIG1 0.0799 9 C -2.2377 0.5161 0.0723 C.3 1 LIG1 0.0570 10 C -0.9420 -0.3098 -0.1051 C.2 1 LIG1 0.0654 11 C -3.4505 -0.1925 -0.5565 C.2 1 LIG1 0.0654 12 C -2.4995 0.9005 1.5397 C.ar 1 LIG1 0.0419 13 C -0.9638 -1.5424 -0.6763 C.2 1 LIG1 0.0157 14 C -3.3525 -1.4292 -1.1069 C.2 1 LIG1 0.0157 15 C 0.3300 0.2938 0.3995 C.2 1 LIG1 0.3375 16 C -2.7594 2.2343 1.9748 C.ar 1 LIG1 0.2772 17 C -2.5148 -0.1446 2.4933 C.ar 1 LIG1 -0.0512 18 C 0.2402 -2.4441 -0.9163 C.3 1 LIG1 -0.0260 19 C -4.7236 0.5766 -0.5328 C.2 1 LIG1 0.3373 20 C -4.4731 -2.1996 -1.7934 C.3 1 LIG1 -0.0260 21 C 2.0581 3.1493 -0.1998 C.3 1 LIG1 -0.0123 22 C 1.3508 2.4152 0.9544 C.3 1 LIG1 0.0951 23 C -3.0225 2.4765 3.3416 C.ar 1 LIG1 0.0159 24 C -2.7700 0.1133 3.8515 C.ar 1 LIG1 -0.0611 25 C -3.0242 1.4271 4.2771 C.ar 1 LIG1 -0.0553 26 C 3.0216 4.2104 0.3501 C.3 1 LIG1 -0.0596 27 C 2.7969 2.1851 -1.1421 C.3 1 LIG1 -0.0596 28 C -7.0763 0.4177 -0.1397 C.3 1 LIG1 0.0820 29 H -2.0956 1.4066 -0.5357 H 1 LIG1 0.0454 30 H -2.1085 -3.0143 -1.5711 H 1 LIG1 0.1516 31 H -2.3326 -1.1626 2.1805 H 1 LIG1 0.0623 32 H 1.0138 -1.9140 -1.4728 H 1 LIG1 0.0290 33 H 0.6599 -2.7836 0.0309 H 1 LIG1 0.0290 34 H -0.0260 -3.3315 -1.4924 H 1 LIG1 0.0290 35 H -4.0937 -3.0707 -2.3294 H 1 LIG1 0.0290 36 H -5.1984 -2.5566 -1.0620 H 1 LIG1 0.0290 37 H -4.9884 -1.5693 -2.5188 H 1 LIG1 0.0290 38 H 1.2970 3.6720 -0.7810 H 1 LIG1 0.0328 39 H 0.9360 3.1492 1.6457 H 1 LIG1 0.0700 40 H 2.0629 1.8247 1.5325 H 1 LIG1 0.0700 41 H -3.2248 3.4828 3.6789 H 1 LIG1 0.0685 42 H -2.7754 -0.6978 4.5647 H 1 LIG1 0.0618 43 H -3.2247 1.6300 5.3189 H 1 LIG1 0.0620 44 H 3.4945 4.7698 -0.4576 H 1 LIG1 0.0233 45 H 2.4972 4.9279 0.9819 H 1 LIG1 0.0233 46 H 3.8123 3.7557 0.9480 H 1 LIG1 0.0233 47 H 3.3075 2.7278 -1.9380 H 1 LIG1 0.0233 48 H 3.5442 1.6010 -0.6041 H 1 LIG1 0.0233 49 H 2.1082 1.4874 -1.6184 H 1 LIG1 0.0233 50 H -7.8185 -0.3355 0.1243 H 1 LIG1 0.0661 51 H -7.0958 1.1974 0.6228 H 1 LIG1 0.0661 52 H -7.3616 0.8564 -1.0966 H 1 LIG1 0.0661 @BOND 1 1 15 1 2 1 22 1 3 2 19 1 4 2 28 1 5 3 15 2 6 4 19 2 7 5 8 1 8 6 8 2 9 7 13 1 10 7 14 1 11 7 30 1 12 8 16 1 13 9 10 1 14 9 11 1 15 9 12 1 16 9 29 1 17 10 13 2 18 10 15 1 19 11 14 2 20 11 19 1 21 12 16 ar 22 12 17 ar 23 13 18 1 24 14 20 1 25 16 23 ar 26 17 24 ar 27 17 31 1 28 18 32 1 29 18 33 1 30 18 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 22 1 35 21 26 1 36 21 27 1 37 21 38 1 38 22 39 1 39 22 40 1 40 23 25 ar 41 23 41 1 42 24 25 ar 43 24 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 51 28 50 1 52 28 51 1 53 28 52 1 @MOLECULE NISOLDIPINE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8832 0.9296 0.3617 O.3 1 LIG1 -0.4611 2 O -4.5772 -1.2769 2.3841 O.3 1 LIG1 -0.4646 3 O -0.6313 2.1420 1.5247 O.2 1 LIG1 -0.2452 4 O -5.8334 -1.7645 0.5564 O.2 1 LIG1 -0.2452 5 O -3.0365 2.4746 -1.7510 O.co2 1 LIG1 -0.5760 6 O -4.8650 1.3041 -1.6428 O.2 1 LIG1 0.0415 7 N -2.1987 -1.0551 -1.6738 N.pl3 1 LIG1 -0.3207 8 N -3.9769 1.9818 -1.1385 N.pl3 1 LIG1 0.0799 9 C -2.6857 0.1419 0.8932 C.3 1 LIG1 0.0570 10 C -1.4156 0.3996 0.0570 C.2 1 LIG1 0.0654 11 C -3.5788 -0.9500 0.2718 C.2 1 LIG1 0.0654 12 C -3.4710 1.4105 1.2695 C.ar 1 LIG1 0.0419 13 C -1.2414 -0.1991 -1.1530 C.2 1 LIG1 0.0157 14 C -3.3057 -1.4682 -0.9517 C.2 1 LIG1 0.0157 15 C -0.3741 1.2501 0.7147 C.2 1 LIG1 0.3375 16 C -4.0696 2.2590 0.2977 C.ar 1 LIG1 0.2772 17 C -3.6028 1.7411 2.6383 C.ar 1 LIG1 -0.0512 18 C -0.0654 -0.0104 -2.1036 C.3 1 LIG1 -0.0260 19 C -4.7726 -1.3841 1.0554 C.2 1 LIG1 0.3373 20 C -4.1149 -2.5385 -1.6713 C.3 1 LIG1 -0.0260 21 C 3.2932 1.1316 0.2811 C.3 1 LIG1 -0.0123 22 C 1.9842 1.6395 0.9069 C.3 1 LIG1 0.0951 23 C -4.7793 3.4065 0.7100 C.ar 1 LIG1 0.0159 24 C -4.3127 2.8871 3.0403 C.ar 1 LIG1 -0.0611 25 C -4.9021 3.7216 2.0751 C.ar 1 LIG1 -0.0553 26 C 4.4724 2.0255 0.6896 C.3 1 LIG1 -0.0596 27 C 3.5676 -0.3356 0.6478 C.3 1 LIG1 -0.0596 28 C -5.6255 -1.6007 3.2811 C.3 1 LIG1 0.0820 29 H -2.3027 -0.2929 1.8182 H 1 LIG1 0.0454 30 H -2.0350 -1.4656 -2.5819 H 1 LIG1 0.1516 31 H -3.1558 1.1116 3.3938 H 1 LIG1 0.0623 32 H 0.1670 1.0482 -2.2243 H 1 LIG1 0.0290 33 H 0.8200 -0.5268 -1.7323 H 1 LIG1 0.0290 34 H -0.2819 -0.4086 -3.0959 H 1 LIG1 0.0290 35 H -3.6241 -2.8693 -2.5875 H 1 LIG1 0.0290 36 H -4.2478 -3.4143 -1.0354 H 1 LIG1 0.0290 37 H -5.0972 -2.1534 -1.9462 H 1 LIG1 0.0290 38 H 3.1945 1.1956 -0.8035 H 1 LIG1 0.0328 39 H 1.8626 2.7035 0.6983 H 1 LIG1 0.0700 40 H 2.0070 1.5192 1.9909 H 1 LIG1 0.0700 41 H -5.2340 4.0510 -0.0282 H 1 LIG1 0.0685 42 H -4.4040 3.1257 4.0897 H 1 LIG1 0.0618 43 H -5.4474 4.6024 2.3809 H 1 LIG1 0.0620 44 H 5.3981 1.6966 0.2165 H 1 LIG1 0.0233 45 H 4.3021 3.0608 0.3924 H 1 LIG1 0.0233 46 H 4.6261 2.0101 1.7691 H 1 LIG1 0.0233 47 H 4.4904 -0.6894 0.1873 H 1 LIG1 0.0233 48 H 3.6636 -0.4628 1.7265 H 1 LIG1 0.0233 49 H 2.7630 -0.9876 0.3065 H 1 LIG1 0.0233 50 H -5.2914 -1.4556 4.3084 H 1 LIG1 0.0661 51 H -6.4926 -0.9610 3.1119 H 1 LIG1 0.0661 52 H -5.9298 -2.6416 3.1652 H 1 LIG1 0.0661 @BOND 1 1 15 1 2 1 22 1 3 2 19 1 4 2 28 1 5 3 15 2 6 4 19 2 7 5 8 1 8 6 8 2 9 7 13 1 10 7 14 1 11 7 30 1 12 8 16 1 13 9 10 1 14 9 11 1 15 9 12 1 16 9 29 1 17 10 13 2 18 10 15 1 19 11 14 2 20 11 19 1 21 12 16 ar 22 12 17 ar 23 13 18 1 24 14 20 1 25 16 23 ar 26 17 24 ar 27 17 31 1 28 18 32 1 29 18 33 1 30 18 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 22 1 35 21 26 1 36 21 27 1 37 21 38 1 38 22 39 1 39 22 40 1 40 23 25 ar 41 23 41 1 42 24 25 ar 43 24 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 51 28 50 1 52 28 51 1 53 28 52 1 @MOLECULE LANSOPRAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0429 0.5207 0.6987 S.O 1 LIG1 0.0954 2 F 1.5462 3.1329 5.5417 F 1 LIG1 -0.1671 3 F 3.3259 4.2478 6.1225 F 1 LIG1 -0.1671 4 F 1.4120 5.2435 5.9952 F 1 LIG1 -0.1671 5 O 3.5721 3.9880 3.4416 O.3 1 LIG1 -0.4827 6 O -0.6382 -0.8775 0.5212 O.2 1 LIG1 -0.2488 7 N -0.9160 2.5845 -0.8890 N.ar 1 LIG1 -0.3310 8 N -0.1018 0.8317 -2.0829 N.ar 1 LIG1 -0.2200 9 N 2.9460 -0.0543 2.5334 N.ar 1 LIG1 -0.2585 10 C 1.7928 0.3746 0.4521 C.3 1 LIG1 0.0734 11 C 2.5094 0.9025 1.6846 C.ar 1 LIG1 0.0603 12 C 2.6981 2.2901 1.9208 C.ar 1 LIG1 0.0134 13 C -0.3688 1.3577 -0.8887 C.ar 1 LIG1 0.1981 14 C -1.0395 2.9555 -2.2173 C.ar 1 LIG1 0.0669 15 C -0.5222 1.8380 -2.9398 C.ar 1 LIG1 0.0900 16 C 3.3551 2.6734 3.1167 C.ar 1 LIG1 0.1270 17 C 2.2235 3.3387 0.9237 C.3 1 LIG1 -0.0345 18 C -1.5273 4.1006 -2.8709 C.ar 1 LIG1 -0.0362 19 C 3.8280 1.6712 3.9845 C.ar 1 LIG1 -0.0015 20 C -0.5095 1.9072 -4.3510 C.ar 1 LIG1 -0.0342 21 C 3.5954 0.3257 3.6513 C.ar 1 LIG1 0.0314 22 C -1.5038 4.1454 -4.2786 C.ar 1 LIG1 -0.0597 23 C -0.9970 3.0534 -5.0140 C.ar 1 LIG1 -0.0596 24 C 2.4374 4.6651 3.9735 C.3 1 LIG1 0.1842 25 C 2.1786 4.3022 5.4460 C.3 1 LIG1 0.4236 26 H 2.0374 -0.6763 0.2923 H 1 LIG1 0.0470 27 H 2.1254 0.9022 -0.4404 H 1 LIG1 0.0470 28 H -1.1830 3.1034 -0.0653 H 1 LIG1 0.1679 29 H 2.4907 3.0682 -0.0971 H 1 LIG1 0.0279 30 H 1.1414 3.4517 0.9814 H 1 LIG1 0.0279 31 H 2.6736 4.3124 1.1153 H 1 LIG1 0.0279 32 H -1.9146 4.9337 -2.3034 H 1 LIG1 0.0639 33 H 4.3482 1.9295 4.8949 H 1 LIG1 0.0669 34 H -0.1240 1.0764 -4.9230 H 1 LIG1 0.0639 35 H 3.9367 -0.4662 4.3013 H 1 LIG1 0.0831 36 H -1.8749 5.0178 -4.7967 H 1 LIG1 0.0618 37 H -0.9825 3.0950 -6.0934 H 1 LIG1 0.0618 38 H 2.6330 5.7347 3.8941 H 1 LIG1 0.0788 39 H 1.5438 4.4763 3.3773 H 1 LIG1 0.0788 @BOND 1 1 6 2 2 1 10 1 3 1 13 1 4 2 25 1 5 3 25 1 6 4 25 1 7 5 16 1 8 5 24 1 9 7 13 ar 10 7 14 ar 11 7 28 1 12 8 13 ar 13 8 15 ar 14 9 11 ar 15 9 21 ar 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 ar 20 12 16 ar 21 12 17 1 22 14 15 ar 23 14 18 ar 24 15 20 ar 25 16 19 ar 26 17 29 1 27 17 30 1 28 17 31 1 29 18 22 ar 30 18 32 1 31 19 21 ar 32 19 33 1 33 20 23 ar 34 20 34 1 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 25 1 40 24 38 1 41 24 39 1 @MOLECULE LANSOPRAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8644 1.8119 -1.3306 S.O 1 LIG1 0.0954 2 F 1.5955 5.8200 5.3832 F 1 LIG1 -0.1671 3 F 0.4738 4.2169 6.3417 F 1 LIG1 -0.1671 4 F 2.2282 5.0456 7.3044 F 1 LIG1 -0.1671 5 O 2.0064 3.3358 4.1823 O.3 1 LIG1 -0.4827 6 O 3.6575 0.9564 -2.3207 O.2 1 LIG1 -0.2488 7 N 0.7411 3.3166 -2.2076 N.ar 1 LIG1 -0.3310 8 N 0.5309 1.1104 -2.7080 N.ar 1 LIG1 -0.2200 9 N 3.9069 0.5151 1.6986 N.ar 1 LIG1 -0.2585 10 C 2.2106 0.6726 -0.0171 C.3 1 LIG1 0.0734 11 C 2.7500 1.1085 1.3353 C.ar 1 LIG1 0.0603 12 C 2.0844 2.0656 2.1441 C.ar 1 LIG1 0.0134 13 C 1.2560 2.0773 -2.1480 C.ar 1 LIG1 0.1981 14 C -0.4677 3.2042 -2.8736 C.ar 1 LIG1 0.0669 15 C -0.5708 1.8122 -3.1743 C.ar 1 LIG1 0.0900 16 C 2.6574 2.4105 3.3932 C.ar 1 LIG1 0.1270 17 C 0.7805 2.7060 1.6860 C.3 1 LIG1 -0.0345 18 C -1.4670 4.1200 -3.2466 C.ar 1 LIG1 -0.0362 19 C 3.8714 1.7818 3.7636 C.ar 1 LIG1 -0.0015 20 C -1.7186 1.3651 -3.8665 C.ar 1 LIG1 -0.0342 21 C 4.4494 0.8488 2.8848 C.ar 1 LIG1 0.0314 22 C -2.6016 3.6495 -3.9359 C.ar 1 LIG1 -0.0597 23 C -2.7257 2.2784 -4.2439 C.ar 1 LIG1 -0.0596 24 C 2.5802 3.6825 5.4363 C.3 1 LIG1 0.1842 25 C 1.6896 4.7201 6.1299 C.3 1 LIG1 0.4236 26 H 1.1213 0.6537 -0.0093 H 1 LIG1 0.0470 27 H 2.5347 -0.3443 -0.2417 H 1 LIG1 0.0470 28 H 1.1783 4.1474 -1.8366 H 1 LIG1 0.1679 29 H -0.0176 1.9637 1.6661 H 1 LIG1 0.0279 30 H 0.4591 3.5192 2.3358 H 1 LIG1 0.0279 31 H 0.8891 3.1215 0.6851 H 1 LIG1 0.0279 32 H -1.3670 5.1687 -3.0087 H 1 LIG1 0.0639 33 H 4.3717 1.9899 4.6966 H 1 LIG1 0.0669 34 H -1.8228 0.3176 -4.1072 H 1 LIG1 0.0639 35 H 5.3745 0.3552 3.1435 H 1 LIG1 0.0831 36 H -3.3788 4.3400 -4.2299 H 1 LIG1 0.0618 37 H -3.5988 1.9251 -4.7731 H 1 LIG1 0.0618 38 H 2.6682 2.7975 6.0685 H 1 LIG1 0.0788 39 H 3.5788 4.0980 5.2925 H 1 LIG1 0.0788 @BOND 1 1 6 2 2 1 10 1 3 1 13 1 4 2 25 1 5 3 25 1 6 4 25 1 7 5 16 1 8 5 24 1 9 7 13 ar 10 7 14 ar 11 7 28 1 12 8 13 ar 13 8 15 ar 14 9 11 ar 15 9 21 ar 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 ar 20 12 16 ar 21 12 17 1 22 14 15 ar 23 14 18 ar 24 15 20 ar 25 16 19 ar 26 17 29 1 27 17 30 1 28 17 31 1 29 18 22 ar 30 18 32 1 31 19 21 ar 32 19 33 1 33 20 23 ar 34 20 34 1 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 25 1 40 24 38 1 41 24 39 1 @MOLECULE MIRTAZAPINE 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4106 1.3570 -0.2614 N.pl3 1 LIG1 -0.3054 2 N 2.3023 0.1305 1.5065 N.3 1 LIG1 -0.3018 3 N 0.2558 2.3544 -2.4125 N.ar 1 LIG1 -0.2400 4 C 0.2773 -0.0699 0.0756 C.3 1 LIG1 0.0630 5 C 0.9090 -0.3192 1.4686 C.3 1 LIG1 0.0214 6 C 1.7810 1.8529 -0.1524 C.3 1 LIG1 0.0269 7 C 2.3426 1.5686 1.2498 C.3 1 LIG1 0.0145 8 C -1.1014 -0.7507 0.0177 C.ar 1 LIG1 -0.0223 9 C -0.3708 1.8986 -1.3003 C.ar 1 LIG1 0.1253 10 C -2.3472 -0.0684 0.0883 C.ar 1 LIG1 -0.0380 11 C -2.4219 1.4423 0.1113 C.3 1 LIG1 0.0012 12 C -1.7700 1.9900 -1.1381 C.ar 1 LIG1 -0.0031 13 C 2.8674 -0.1446 2.8199 C.3 1 LIG1 -0.0126 14 C -1.1092 -2.1618 -0.0709 C.ar 1 LIG1 -0.0565 15 C -3.5548 -0.8006 0.0793 C.ar 1 LIG1 -0.0579 16 C -2.5420 2.5642 -2.1684 C.ar 1 LIG1 -0.0536 17 C -2.3153 -2.8857 -0.0813 C.ar 1 LIG1 -0.0614 18 C -3.5411 -2.2041 -0.0021 C.ar 1 LIG1 -0.0615 19 C -1.8886 3.0328 -3.3225 C.ar 1 LIG1 -0.0432 20 C -0.4889 2.9032 -3.3952 C.ar 1 LIG1 0.0297 21 H 0.8875 -0.5951 -0.6613 H 1 LIG1 0.0563 22 H 0.8875 -1.3851 1.6987 H 1 LIG1 0.0448 23 H 0.3249 0.1834 2.2418 H 1 LIG1 0.0448 24 H 2.4035 1.3805 -0.9138 H 1 LIG1 0.0477 25 H 1.8054 2.9278 -0.3361 H 1 LIG1 0.0477 26 H 1.7698 2.1085 2.0059 H 1 LIG1 0.0442 27 H 3.3721 1.9235 1.3100 H 1 LIG1 0.0442 28 H -3.4580 1.7783 0.1684 H 1 LIG1 0.0363 29 H -1.9240 1.8257 1.0029 H 1 LIG1 0.0363 30 H 2.8484 -1.2150 3.0278 H 1 LIG1 0.0391 31 H 3.9066 0.1829 2.8650 H 1 LIG1 0.0391 32 H 2.3134 0.3667 3.6086 H 1 LIG1 0.0391 33 H -0.1752 -2.7023 -0.1235 H 1 LIG1 0.0621 34 H -4.5035 -0.2861 0.1239 H 1 LIG1 0.0620 35 H -3.6159 2.6407 -2.0805 H 1 LIG1 0.0622 36 H -2.2989 -3.9637 -0.1468 H 1 LIG1 0.0618 37 H -4.4697 -2.7557 -0.0107 H 1 LIG1 0.0618 38 H -2.4459 3.4779 -4.1332 H 1 LIG1 0.0633 39 H 0.0478 3.2511 -4.2653 H 1 LIG1 0.0830 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 ar 8 3 20 ar 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 10 ar 20 8 14 ar 21 9 12 ar 22 10 11 1 23 10 15 ar 24 11 12 1 25 11 28 1 26 11 29 1 27 12 16 ar 28 13 30 1 29 13 31 1 30 13 32 1 31 14 17 ar 32 14 33 1 33 15 18 ar 34 15 34 1 35 16 19 ar 36 16 35 1 37 17 18 ar 38 17 36 1 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 @MOLECULE MIRTAZAPINE 39 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4995 1.0611 -0.4310 N.pl3 1 LIG1 -0.3054 2 N 2.4234 0.1368 1.6054 N.3 1 LIG1 -0.3018 3 N 0.2000 2.2201 -2.4474 N.ar 1 LIG1 -0.2400 4 C 0.0729 0.1661 0.6624 C.3 1 LIG1 0.0630 5 C 1.2849 -0.6763 1.1532 C.3 1 LIG1 0.0214 6 C 1.9168 1.4476 -0.4230 C.3 1 LIG1 0.0269 7 C 2.4465 1.4791 1.0193 C.3 1 LIG1 0.0145 8 C -1.1643 -0.6906 0.3625 C.ar 1 LIG1 -0.0223 9 C -0.3741 1.7605 -1.3062 C.ar 1 LIG1 0.1253 10 C -2.4107 -0.0496 0.1895 C.ar 1 LIG1 -0.0380 11 C -2.4696 1.4610 0.1841 C.3 1 LIG1 0.0012 12 C -1.7574 1.9925 -1.0443 C.ar 1 LIG1 -0.0031 13 C 2.4688 0.2352 3.0579 C.3 1 LIG1 -0.0126 14 C -1.1077 -2.1038 0.2787 C.ar 1 LIG1 -0.0565 15 C -3.5799 -0.8035 -0.0444 C.ar 1 LIG1 -0.0579 16 C -2.5145 2.7213 -1.9874 C.ar 1 LIG1 -0.0536 17 C -2.2752 -2.8554 0.0444 C.ar 1 LIG1 -0.0614 18 C -3.5130 -2.2067 -0.1120 C.ar 1 LIG1 -0.0615 19 C -1.8965 3.1944 -3.1559 C.ar 1 LIG1 -0.0432 20 C -0.5342 2.9127 -3.3398 C.ar 1 LIG1 0.0297 21 H -0.2018 0.8045 1.5019 H 1 LIG1 0.0563 22 H 1.6406 -1.2959 0.3289 H 1 LIG1 0.0448 23 H 0.9875 -1.3644 1.9460 H 1 LIG1 0.0448 24 H 2.4908 0.7521 -1.0364 H 1 LIG1 0.0477 25 H 2.0596 2.4414 -0.8480 H 1 LIG1 0.0477 26 H 1.8348 2.1659 1.6074 H 1 LIG1 0.0442 27 H 3.4671 1.8619 1.0481 H 1 LIG1 0.0442 28 H -3.5108 1.7865 0.1876 H 1 LIG1 0.0363 29 H -2.0286 1.8796 1.0882 H 1 LIG1 0.0363 30 H 2.5485 -0.7552 3.5073 H 1 LIG1 0.0391 31 H 3.3370 0.8135 3.3759 H 1 LIG1 0.0391 32 H 1.5722 0.7176 3.4497 H 1 LIG1 0.0391 33 H -0.1783 -2.6395 0.3934 H 1 LIG1 0.0621 34 H -4.5294 -0.3086 -0.1868 H 1 LIG1 0.0620 35 H -3.5651 2.9121 -1.8244 H 1 LIG1 0.0622 36 H -2.2201 -3.9325 -0.0146 H 1 LIG1 0.0618 37 H -4.4078 -2.7835 -0.2941 H 1 LIG1 0.0618 38 H -2.4533 3.7522 -3.8939 H 1 LIG1 0.0633 39 H -0.0187 3.2528 -4.2257 H 1 LIG1 0.0830 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 ar 8 3 20 ar 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 10 ar 20 8 14 ar 21 9 12 ar 22 10 11 1 23 10 15 ar 24 11 12 1 25 11 28 1 26 11 29 1 27 12 16 ar 28 13 30 1 29 13 31 1 30 13 32 1 31 14 17 ar 32 14 33 1 33 15 18 ar 34 15 34 1 35 16 19 ar 36 16 35 1 37 17 18 ar 38 17 36 1 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 @MOLECULE ARBUTAMINE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9439 2.0779 1.1608 O.3 1 LIG1 -0.3859 2 O 3.8625 0.5724 2.4537 O.3 1 LIG1 -0.5033 3 O 3.4972 -2.1322 2.9829 O.3 1 LIG1 -0.5033 4 O 2.5353 -0.8852 -11.6593 O.3 1 LIG1 -0.5068 5 N -0.1170 0.0451 -1.8058 N.3 1 LIG1 -0.3132 6 C 0.4821 -0.9468 -3.9822 C.3 1 LIG1 -0.0401 7 C 0.8683 -0.6706 -5.4420 C.3 1 LIG1 -0.0479 8 C 0.2487 0.3432 -3.1858 C.3 1 LIG1 -0.0040 9 C -0.3214 1.2391 -0.9886 C.3 1 LIG1 0.0261 10 C 1.1018 -1.9592 -6.2438 C.3 1 LIG1 -0.0276 11 C -0.6606 0.8794 0.4695 C.3 1 LIG1 0.0927 12 C 1.4824 -1.6766 -7.6847 C.ar 1 LIG1 -0.0471 13 C 0.4473 0.0823 1.1452 C.ar 1 LIG1 -0.0143 14 C 1.6644 0.7054 1.4985 C.ar 1 LIG1 -0.0109 15 C 0.2678 -1.2916 1.4144 C.ar 1 LIG1 -0.0524 16 C 2.8383 -1.5241 -8.0429 C.ar 1 LIG1 -0.0551 17 C 0.4818 -1.5594 -8.6723 C.ar 1 LIG1 -0.0551 18 C 2.6896 -0.0372 2.1161 C.ar 1 LIG1 0.1586 19 C 1.2925 -2.0348 2.0321 C.ar 1 LIG1 -0.0162 20 C 3.1912 -1.2582 -9.3804 C.ar 1 LIG1 -0.0199 21 C 0.8348 -1.2935 -10.0099 C.ar 1 LIG1 -0.0199 22 C 2.5046 -1.4092 2.3843 C.ar 1 LIG1 0.1582 23 C 2.1901 -1.1430 -10.3646 C.ar 1 LIG1 0.1169 24 H 1.2681 -1.5334 -3.5044 H 1 LIG1 0.0278 25 H -0.4208 -1.5585 -3.9558 H 1 LIG1 0.0278 26 H 0.0825 -0.0838 -5.9195 H 1 LIG1 0.0269 27 H 1.7708 -0.0585 -5.4684 H 1 LIG1 0.0269 28 H -0.5373 0.9320 -3.6605 H 1 LIG1 0.0424 29 H 1.1539 0.9515 -3.2077 H 1 LIG1 0.0424 30 H 0.5730 1.8634 -1.0114 H 1 LIG1 0.0453 31 H -1.1283 1.8383 -1.4126 H 1 LIG1 0.0453 32 H 1.8897 -2.5523 -5.7775 H 1 LIG1 0.0313 33 H 0.2034 -2.5776 -6.2278 H 1 LIG1 0.0313 34 H -1.5771 0.2874 0.4810 H 1 LIG1 0.0656 35 H 0.5980 -0.5371 -1.3802 H 1 LIG1 0.1220 36 H 1.8135 1.7557 1.2938 H 1 LIG1 0.0659 37 H -0.6563 -1.7824 1.1455 H 1 LIG1 0.0622 38 H 3.6112 -1.6090 -7.2930 H 1 LIG1 0.0621 39 H -0.5591 -1.6716 -8.4064 H 1 LIG1 0.0621 40 H -1.2369 1.8578 2.0319 H 1 LIG1 0.2103 41 H 1.1433 -3.0857 2.2328 H 1 LIG1 0.0655 42 H 4.2310 -1.1423 -9.6494 H 1 LIG1 0.0654 43 H 0.0619 -1.2055 -10.7593 H 1 LIG1 0.0654 44 H 4.4621 -0.0359 2.8600 H 1 LIG1 0.2923 45 H 3.2673 -3.0391 3.1163 H 1 LIG1 0.2923 46 H 1.7909 -0.8274 -12.2382 H 1 LIG1 0.2921 @BOND 1 1 40 1 2 1 11 1 3 2 18 1 4 2 44 1 5 3 22 1 6 3 45 1 7 4 23 1 8 4 46 1 9 5 8 1 10 5 9 1 11 5 35 1 12 6 7 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 12 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 16 ar 30 12 17 ar 31 13 14 ar 32 13 15 ar 33 14 18 ar 34 14 36 1 35 15 19 ar 36 15 37 1 37 16 20 ar 38 16 38 1 39 17 21 ar 40 17 39 1 41 18 22 ar 42 19 22 ar 43 19 41 1 44 20 23 ar 45 20 42 1 46 21 23 ar 47 21 43 1 @MOLECULE ARBUTAMINE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9271 1.7986 0.6742 O.3 1 LIG1 -0.3859 2 O -0.2054 -3.1719 1.7481 O.3 1 LIG1 -0.5033 3 O 2.3437 -3.3014 2.8491 O.3 1 LIG1 -0.5033 4 O 2.6351 -1.2404 -11.5915 O.3 1 LIG1 -0.5068 5 N 0.5495 0.6598 -1.7416 N.3 1 LIG1 -0.3132 6 C 0.6482 -0.4569 -3.9368 C.3 1 LIG1 -0.0401 7 C 1.1468 -0.3706 -5.3861 C.3 1 LIG1 -0.0479 8 C 1.0383 0.7751 -3.1105 C.3 1 LIG1 -0.0040 9 C 0.9128 1.7936 -0.8922 C.3 1 LIG1 0.0261 10 C 0.7568 -1.6011 -6.2177 C.3 1 LIG1 -0.0276 11 C 0.4690 1.5988 0.5716 C.3 1 LIG1 0.0927 12 C 1.2544 -1.5075 -7.6476 C.ar 1 LIG1 -0.0471 13 C 0.9518 0.2870 1.1811 C.ar 1 LIG1 -0.0143 14 C 0.1288 -0.8619 1.1879 C.ar 1 LIG1 -0.0109 15 C 2.2466 0.2128 1.7379 C.ar 1 LIG1 -0.0524 16 C 2.5260 -2.0132 -7.9902 C.ar 1 LIG1 -0.0551 17 C 0.4500 -0.9094 -8.6403 C.ar 1 LIG1 -0.0551 18 C 0.5953 -2.0673 1.7478 C.ar 1 LIG1 0.1586 19 C 2.7135 -0.9917 2.2989 C.ar 1 LIG1 -0.0162 20 C 2.9892 -1.9230 -9.3174 C.ar 1 LIG1 -0.0199 21 C 0.9133 -0.8192 -9.9676 C.ar 1 LIG1 -0.0199 22 C 1.8887 -2.1336 2.3054 C.ar 1 LIG1 0.1582 23 C 2.1834 -1.3264 -10.3069 C.ar 1 LIG1 0.1169 24 H 1.0533 -1.3544 -3.4672 H 1 LIG1 0.0278 25 H -0.4371 -0.5680 -3.9328 H 1 LIG1 0.0278 26 H 0.7421 0.5272 -5.8553 H 1 LIG1 0.0269 27 H 2.2319 -0.2594 -5.3898 H 1 LIG1 0.0269 28 H 0.6332 1.6745 -3.5760 H 1 LIG1 0.0424 29 H 2.1238 0.8825 -3.1103 H 1 LIG1 0.0424 30 H 0.4954 2.7190 -1.2913 H 1 LIG1 0.0453 31 H 1.9966 1.9154 -0.9077 H 1 LIG1 0.0453 32 H 1.1596 -2.5053 -5.7592 H 1 LIG1 0.0313 33 H -0.3276 -1.7191 -6.2252 H 1 LIG1 0.0313 34 H 0.9137 2.4050 1.1566 H 1 LIG1 0.0656 35 H 0.8851 -0.2020 -1.3226 H 1 LIG1 0.1220 36 H -0.8613 -0.8252 0.7570 H 1 LIG1 0.0659 37 H 2.8884 1.0818 1.7351 H 1 LIG1 0.0622 38 H 3.1501 -2.4701 -7.2362 H 1 LIG1 0.0621 39 H -0.5237 -0.5168 -8.3861 H 1 LIG1 0.0621 40 H -1.1635 1.7939 1.5890 H 1 LIG1 0.2103 41 H 3.7063 -1.0344 2.7222 H 1 LIG1 0.0655 42 H 3.9637 -2.3118 -9.5745 H 1 LIG1 0.0654 43 H 0.2906 -0.3596 -10.7210 H 1 LIG1 0.0654 44 H 0.2263 -3.9100 2.1523 H 1 LIG1 0.2923 45 H 3.2210 -3.2337 3.1936 H 1 LIG1 0.2923 46 H 2.0197 -0.8240 -12.1750 H 1 LIG1 0.2921 @BOND 1 1 40 1 2 1 11 1 3 2 18 1 4 2 44 1 5 3 22 1 6 3 45 1 7 4 23 1 8 4 46 1 9 5 8 1 10 5 9 1 11 5 35 1 12 6 7 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 12 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 16 ar 30 12 17 ar 31 13 14 ar 32 13 15 ar 33 14 18 ar 34 14 36 1 35 15 19 ar 36 15 37 1 37 16 20 ar 38 16 38 1 39 17 21 ar 40 17 39 1 41 18 22 ar 42 19 22 ar 43 19 41 1 44 20 23 ar 45 20 42 1 46 21 23 ar 47 21 43 1 @MOLECULE ZILEUTON 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4162 2.1740 -0.2299 S.2 1 LIG1 -0.0912 2 O -2.7008 1.4293 0.5040 O.3 1 LIG1 -0.2907 3 O -2.0094 -1.7193 1.8771 O.2 1 LIG1 -0.2507 4 N -2.2597 0.0778 0.5103 N.am 1 LIG1 -0.1601 5 N -3.5033 -0.1402 2.4067 N.am 1 LIG1 -0.3116 6 C -1.1752 -0.1608 -0.4495 C.3 1 LIG1 0.0826 7 C 0.1217 0.4667 -0.0210 C.ar 1 LIG1 0.0135 8 C 2.2730 0.6834 0.8823 C.ar 1 LIG1 -0.0105 9 C 1.1671 -0.1973 0.5759 C.ar 1 LIG1 -0.0419 10 C 2.0099 2.0352 0.4940 C.ar 1 LIG1 0.0196 11 C -1.6000 0.1905 -1.8869 C.3 1 LIG1 -0.0394 12 C 3.5275 0.4256 1.4856 C.ar 1 LIG1 -0.0535 13 C 2.9517 3.0612 0.6995 C.ar 1 LIG1 -0.0474 14 C 4.4745 1.4475 1.6941 C.ar 1 LIG1 -0.0611 15 C 4.1877 2.7666 1.3010 C.ar 1 LIG1 -0.0607 16 C -2.5509 -0.6480 1.6151 C.2 1 LIG1 0.3230 17 H -1.0143 -1.2403 -0.4675 H 1 LIG1 0.0578 18 H 1.1715 -1.2543 0.7979 H 1 LIG1 0.0632 19 H -2.5154 -0.3337 -2.1628 H 1 LIG1 0.0252 20 H -1.7814 1.2583 -2.0119 H 1 LIG1 0.0252 21 H -0.8280 -0.0977 -2.6008 H 1 LIG1 0.0252 22 H 3.7646 -0.5818 1.7939 H 1 LIG1 0.0624 23 H 2.7241 4.0723 0.3956 H 1 LIG1 0.0629 24 H 5.4230 1.2174 2.1570 H 1 LIG1 0.0618 25 H 4.9139 3.5502 1.4610 H 1 LIG1 0.0618 26 H -2.6855 1.6639 1.4194 H 1 LIG1 0.2417 27 H -3.7671 -0.6422 3.2416 H 1 LIG1 0.1465 28 H -3.9922 0.7010 2.1401 H 1 LIG1 0.1465 @BOND 1 1 7 ar 2 1 10 ar 3 2 4 1 4 2 26 1 5 3 16 2 6 4 6 1 7 4 16 am 8 5 16 am 9 5 27 1 10 5 28 1 11 6 7 1 12 6 11 1 13 6 17 1 14 7 9 ar 15 8 9 ar 16 8 10 ar 17 8 12 ar 18 9 18 1 19 10 13 ar 20 11 19 1 21 11 20 1 22 11 21 1 23 12 14 ar 24 12 22 1 25 13 15 ar 26 13 23 1 27 14 15 ar 28 14 24 1 29 15 25 1 @MOLECULE ZILEUTON 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.8546 0.9320 -0.7336 S.2 1 LIG1 -0.0912 2 O -1.8458 -0.8859 -0.3313 O.3 1 LIG1 -0.2907 3 O -3.1651 0.3044 2.7154 O.2 1 LIG1 -0.2507 4 N -2.2161 0.0589 0.6660 N.am 1 LIG1 -0.1601 5 N -3.1384 -1.7146 1.7494 N.am 1 LIG1 -0.3116 6 C -1.6997 1.4054 0.3979 C.3 1 LIG1 0.0826 7 C -0.2060 1.4823 0.5386 C.ar 1 LIG1 0.0135 8 C 1.9015 1.8884 1.4792 C.ar 1 LIG1 -0.0105 9 C 0.4654 1.9537 1.6417 C.ar 1 LIG1 -0.0419 10 C 2.2769 1.3441 0.2102 C.ar 1 LIG1 0.0196 11 C -2.2381 1.9622 -0.9324 C.3 1 LIG1 -0.0394 12 C 2.9537 2.2641 2.3486 C.ar 1 LIG1 -0.0535 13 C 3.6265 1.1894 -0.1590 C.ar 1 LIG1 -0.0474 14 C 4.3063 2.1122 1.9854 C.ar 1 LIG1 -0.0611 15 C 4.6443 1.5747 0.7309 C.ar 1 LIG1 -0.0607 16 C -2.8554 -0.4081 1.7635 C.2 1 LIG1 0.3230 17 H -2.1197 2.0606 1.1631 H 1 LIG1 0.0578 18 H -0.0135 2.3303 2.5335 H 1 LIG1 0.0632 19 H -1.8764 1.3992 -1.7929 H 1 LIG1 0.0252 20 H -3.3279 1.9335 -0.9546 H 1 LIG1 0.0252 21 H -1.9349 3.0007 -1.0684 H 1 LIG1 0.0252 22 H 2.7127 2.6785 3.3162 H 1 LIG1 0.0624 23 H 3.8788 0.7751 -1.1240 H 1 LIG1 0.0629 24 H 5.0856 2.4090 2.6720 H 1 LIG1 0.0618 25 H 5.6815 1.4581 0.4526 H 1 LIG1 0.0618 26 H -1.4295 -0.3527 -0.9916 H 1 LIG1 0.2417 27 H -3.6147 -2.1370 2.5319 H 1 LIG1 0.1465 28 H -2.8617 -2.2619 0.9471 H 1 LIG1 0.1465 @BOND 1 1 7 ar 2 1 10 ar 3 2 4 1 4 2 26 1 5 3 16 2 6 4 6 1 7 4 16 am 8 5 16 am 9 5 27 1 10 5 28 1 11 6 7 1 12 6 11 1 13 6 17 1 14 7 9 ar 15 8 9 ar 16 8 10 ar 17 8 12 ar 18 9 18 1 19 10 13 ar 20 11 19 1 21 11 20 1 22 11 21 1 23 12 14 ar 24 12 22 1 25 13 15 ar 26 13 23 1 27 14 15 ar 28 14 24 1 29 15 25 1 @MOLECULE ZILEUTON 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.5182 2.3105 0.2597 S.2 1 LIG1 -0.0912 2 O -2.5802 1.4802 -0.4605 O.3 1 LIG1 -0.2907 3 O -1.8293 -1.7259 -1.6579 O.2 1 LIG1 -0.2507 4 N -2.1191 0.1372 -0.3910 N.am 1 LIG1 -0.1601 5 N -3.3414 -0.2003 -2.2838 N.am 1 LIG1 -0.3116 6 C -1.0403 -0.0335 0.5895 C.3 1 LIG1 0.0826 7 C 0.2511 0.5901 0.1395 C.ar 1 LIG1 0.0135 8 C 2.4074 0.7915 -0.7555 C.ar 1 LIG1 -0.0105 9 C 1.3118 -0.0885 -0.4121 C.ar 1 LIG1 -0.0419 10 C 2.1206 2.1578 -0.4420 C.ar 1 LIG1 0.0196 11 C -1.4839 0.3871 2.0024 C.3 1 LIG1 -0.0394 12 C 3.6712 0.5213 -1.3333 C.ar 1 LIG1 -0.0535 13 C 3.0490 3.1857 -0.6937 C.ar 1 LIG1 -0.0474 14 C 4.6048 1.5450 -1.5877 C.ar 1 LIG1 -0.0611 15 C 4.2948 2.8786 -1.2679 C.ar 1 LIG1 -0.0607 16 C -2.3891 -0.6507 -1.4581 C.2 1 LIG1 0.3230 17 H -0.8636 -1.1079 0.6664 H 1 LIG1 0.0578 18 H 1.3340 -1.1556 -0.5775 H 1 LIG1 0.0632 19 H -1.6823 1.4570 2.0689 H 1 LIG1 0.0252 20 H -2.3940 -0.1357 2.2979 H 1 LIG1 0.0252 21 H -0.7145 0.1491 2.7373 H 1 LIG1 0.0252 22 H 3.9262 -0.4973 -1.5855 H 1 LIG1 0.0624 23 H 2.8036 4.2079 -0.4460 H 1 LIG1 0.0629 24 H 5.5610 1.3052 -2.0294 H 1 LIG1 0.0618 25 H 5.0108 3.6636 -1.4631 H 1 LIG1 0.0618 26 H -2.5598 1.6660 -1.3869 H 1 LIG1 0.2417 27 H -3.5899 -0.7499 -3.0930 H 1 LIG1 0.1465 28 H -3.8452 0.6463 -2.0666 H 1 LIG1 0.1465 @BOND 1 1 7 ar 2 1 10 ar 3 2 4 1 4 2 26 1 5 3 16 2 6 4 6 1 7 4 16 am 8 5 16 am 9 5 27 1 10 5 28 1 11 6 7 1 12 6 11 1 13 6 17 1 14 7 9 ar 15 8 9 ar 16 8 10 ar 17 8 12 ar 18 9 18 1 19 10 13 ar 20 11 19 1 21 11 20 1 22 11 21 1 23 12 14 ar 24 12 22 1 25 13 15 ar 26 13 23 1 27 14 15 ar 28 14 24 1 29 15 25 1 @MOLECULE ZILEUTON 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7834 2.8154 0.6424 S.2 1 LIG1 -0.0912 2 O -1.7909 -1.0098 -0.6393 O.3 1 LIG1 -0.2907 3 O -3.2856 1.8653 -2.0330 O.2 1 LIG1 -0.2507 4 N -2.1694 0.3584 -0.7512 N.am 1 LIG1 -0.1601 5 N -3.3753 -0.3084 -2.5597 N.am 1 LIG1 -0.3116 6 C -1.4783 1.2255 0.2127 C.3 1 LIG1 0.0826 7 C -0.0371 1.4875 -0.1341 C.ar 1 LIG1 0.0135 8 C 2.0959 1.3564 -1.1030 C.ar 1 LIG1 -0.0105 9 C 0.7591 0.8086 -1.0301 C.ar 1 LIG1 -0.0419 10 C 2.2682 2.4766 -0.2307 C.ar 1 LIG1 0.0196 11 C -1.6711 0.7124 1.6517 C.3 1 LIG1 -0.0394 12 C 3.2177 0.9710 -1.8758 C.ar 1 LIG1 -0.0535 13 C 3.4933 3.1644 -0.1416 C.ar 1 LIG1 -0.0474 14 C 4.4466 1.6544 -1.7917 C.ar 1 LIG1 -0.0611 15 C 4.5859 2.7520 -0.9240 C.ar 1 LIG1 -0.0607 16 C -2.9596 0.7052 -1.7936 C.2 1 LIG1 0.3230 17 H -1.9873 2.1902 0.1789 H 1 LIG1 0.0578 18 H 0.4433 -0.0366 -1.6228 H 1 LIG1 0.0632 19 H -1.1328 -0.2195 1.8264 H 1 LIG1 0.0252 20 H -1.3063 1.4386 2.3784 H 1 LIG1 0.0252 21 H -2.7253 0.5374 1.8690 H 1 LIG1 0.0252 22 H 3.1286 0.1304 -2.5478 H 1 LIG1 0.0624 23 H 3.5924 4.0072 0.5264 H 1 LIG1 0.0629 24 H 5.2838 1.3349 -2.3949 H 1 LIG1 0.0618 25 H 5.5282 3.2762 -0.8596 H 1 LIG1 0.0618 26 H -1.2797 -1.0287 0.1556 H 1 LIG1 0.2417 27 H -3.9689 -0.1295 -3.3555 H 1 LIG1 0.1465 28 H -3.0813 -1.2458 -2.3261 H 1 LIG1 0.1465 @BOND 1 1 7 ar 2 1 10 ar 3 2 4 1 4 2 26 1 5 3 16 2 6 4 6 1 7 4 16 am 8 5 16 am 9 5 27 1 10 5 28 1 11 6 7 1 12 6 11 1 13 6 17 1 14 7 9 ar 15 8 9 ar 16 8 10 ar 17 8 12 ar 18 9 18 1 19 10 13 ar 20 11 19 1 21 11 20 1 22 11 21 1 23 12 14 ar 24 12 22 1 25 13 15 ar 26 13 23 1 27 14 15 ar 28 14 24 1 29 15 25 1 @MOLECULE VALACYCLOVIR 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 1.0322 1.5446 0.3468 N.ar 1 LIG1 -0.2934 2 C 0.8743 0.1861 0.6091 C.ar 1 LIG1 0.1950 3 N 1.8801 -0.6670 0.6818 N.ar 1 LIG1 -0.1963 4 C 2.2688 2.1651 0.1310 C.ar 1 LIG1 0.2803 5 C 3.3620 1.2376 0.2101 C.ar 1 LIG1 0.1720 6 C 3.1057 -0.0937 0.4734 C.ar 1 LIG1 0.1709 7 N 4.3301 -0.7248 0.4867 N.ar 1 LIG1 -0.2907 8 C 5.2535 0.2623 0.2359 C.ar 1 LIG1 0.1002 9 N 4.7307 1.4445 0.0624 N.ar 1 LIG1 -0.2286 10 C 4.5351 -2.1403 0.7367 C.3 1 LIG1 0.1269 11 O 5.7807 -2.4941 0.2354 O.3 1 LIG1 -0.3559 12 C 6.1666 -3.8224 0.5496 C.3 1 LIG1 0.0840 13 C 7.6088 -4.0513 0.0746 C.3 1 LIG1 0.1158 14 O 8.5190 -3.4082 0.9567 O.3 1 LIG1 -0.4612 15 C 8.9046 -2.1355 0.7350 C.2 1 LIG1 0.3244 16 C 9.7490 -1.6173 1.9146 C.3 1 LIG1 0.1057 17 C 8.9403 -1.5704 3.2419 C.3 1 LIG1 -0.0211 18 C 9.8386 -1.2615 4.4520 C.3 1 LIG1 -0.0607 19 O 2.3065 3.3730 -0.0928 O.2 1 LIG1 -0.2654 20 N -0.3756 -0.2564 0.7942 N.pl3 1 LIG1 -0.3289 21 O 8.6135 -1.4688 -0.2601 O.2 1 LIG1 -0.2491 22 N 10.3597 -0.3163 1.6306 N.3 1 LIG1 -0.3182 23 C 7.7156 -0.6341 3.1997 C.3 1 LIG1 -0.0607 24 H 0.2181 2.1390 0.3055 H 1 LIG1 0.1716 25 H 6.3183 0.0848 0.1849 H 1 LIG1 0.1030 26 H 4.4824 -2.3000 1.8152 H 1 LIG1 0.0801 27 H 3.7522 -2.7135 0.2369 H 1 LIG1 0.0801 28 H 6.0902 -4.0161 1.6209 H 1 LIG1 0.0594 29 H 5.4959 -4.5167 0.0419 H 1 LIG1 0.0594 30 H 7.8289 -5.1185 0.1032 H 1 LIG1 0.0721 31 H 7.7425 -3.7333 -0.9605 H 1 LIG1 0.0721 32 H 10.5662 -2.3256 2.0562 H 1 LIG1 0.0577 33 H 8.5509 -2.5739 3.4201 H 1 LIG1 0.0316 34 H 9.2828 -1.3560 5.3853 H 1 LIG1 0.0233 35 H 10.6817 -1.9510 4.5024 H 1 LIG1 0.0233 36 H 10.2372 -0.2476 4.4099 H 1 LIG1 0.0233 37 H -0.5296 -1.2358 0.9863 H 1 LIG1 0.1451 38 H -1.1609 0.3756 0.7433 H 1 LIG1 0.1451 39 H 10.9308 0.0022 2.3999 H 1 LIG1 0.1190 40 H 10.9637 -0.3592 0.8223 H 1 LIG1 0.1190 41 H 7.1823 -0.6467 4.1505 H 1 LIG1 0.0233 42 H 8.0063 0.3975 2.9996 H 1 LIG1 0.0233 43 H 7.0033 -0.9349 2.4319 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 4 ar 3 1 24 1 4 2 3 ar 5 2 20 1 6 3 6 ar 7 4 19 2 8 4 5 ar 9 5 6 ar 10 5 9 ar 11 6 7 ar 12 7 8 ar 13 7 10 1 14 8 9 ar 15 8 25 1 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 1 20 12 13 1 21 12 28 1 22 12 29 1 23 13 14 1 24 13 30 1 25 13 31 1 26 14 15 1 27 15 16 1 28 15 21 2 29 16 17 1 30 16 22 1 31 16 32 1 32 17 18 1 33 17 23 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @MOLECULE VALACYCLOVIR 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 4.0291 1.8762 0.4145 N.ar 1 LIG1 -0.2934 2 C 4.3584 0.9731 -0.5933 C.ar 1 LIG1 0.1950 3 N 4.1852 -0.3318 -0.4915 N.ar 1 LIG1 -0.1963 4 C 3.4866 1.5091 1.6524 C.ar 1 LIG1 0.2803 5 C 3.3082 0.0891 1.7664 C.ar 1 LIG1 0.1720 6 C 3.6584 -0.7263 0.7083 C.ar 1 LIG1 0.1709 7 N 3.3752 -2.0135 1.1082 N.ar 1 LIG1 -0.2907 8 C 2.8781 -1.9026 2.3829 C.ar 1 LIG1 0.1002 9 N 2.8172 -0.6758 2.8214 N.ar 1 LIG1 -0.2286 10 C 3.5724 -3.2059 0.3017 C.3 1 LIG1 0.1269 11 O 4.9362 -3.4273 0.1350 O.3 1 LIG1 -0.3559 12 C 5.5975 -3.9890 1.2602 C.3 1 LIG1 0.0840 13 C 7.0906 -4.1501 0.9365 C.3 1 LIG1 0.1158 14 O 7.8289 -2.9764 1.2472 O.3 1 LIG1 -0.4612 15 C 7.8924 -1.9451 0.3785 C.2 1 LIG1 0.3244 16 C 8.7754 -0.8135 0.9326 C.3 1 LIG1 0.1057 17 C 8.2883 -0.2544 2.3008 C.3 1 LIG1 -0.0211 18 C 9.0678 1.0144 2.6942 C.3 1 LIG1 -0.0607 19 O 3.2318 2.3798 2.4814 O.2 1 LIG1 -0.2654 20 N 4.8805 1.4779 -1.7177 N.pl3 1 LIG1 -0.3289 21 O 7.3367 -1.8980 -0.7188 O.2 1 LIG1 -0.2491 22 N 10.1723 -1.2419 1.0190 N.3 1 LIG1 -0.3182 23 C 6.7791 0.0542 2.3381 C.3 1 LIG1 -0.0607 24 H 4.1871 2.8616 0.2672 H 1 LIG1 0.1716 25 H 2.5629 -2.7508 2.9733 H 1 LIG1 0.1030 26 H 3.0712 -4.0589 0.7627 H 1 LIG1 0.0801 27 H 3.1269 -3.0313 -0.6783 H 1 LIG1 0.0801 28 H 5.4622 -3.3870 2.1598 H 1 LIG1 0.0594 29 H 5.1681 -4.9716 1.4594 H 1 LIG1 0.0594 30 H 7.4990 -4.9457 1.5597 H 1 LIG1 0.0721 31 H 7.2429 -4.4607 -0.0982 H 1 LIG1 0.0721 32 H 8.7323 0.0059 0.2141 H 1 LIG1 0.0577 33 H 8.4808 -1.0062 3.0681 H 1 LIG1 0.0316 34 H 8.7328 1.3983 3.6582 H 1 LIG1 0.0233 35 H 10.1370 0.8220 2.7828 H 1 LIG1 0.0233 36 H 8.9313 1.8065 1.9573 H 1 LIG1 0.0233 37 H 5.1424 0.8495 -2.4637 H 1 LIG1 0.1451 38 H 5.0208 2.4717 -1.8236 H 1 LIG1 0.1451 39 H 10.7624 -0.5087 1.3845 H 1 LIG1 0.1190 40 H 10.5426 -1.4789 0.1097 H 1 LIG1 0.1190 41 H 6.4908 0.5079 3.2867 H 1 LIG1 0.0233 42 H 6.5035 0.7472 1.5434 H 1 LIG1 0.0233 43 H 6.1737 -0.8449 2.2265 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 4 ar 3 1 24 1 4 2 3 ar 5 2 20 1 6 3 6 ar 7 4 19 2 8 4 5 ar 9 5 6 ar 10 5 9 ar 11 6 7 ar 12 7 8 ar 13 7 10 1 14 8 9 ar 15 8 25 1 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 1 20 12 13 1 21 12 28 1 22 12 29 1 23 13 14 1 24 13 30 1 25 13 31 1 26 14 15 1 27 15 16 1 28 15 21 2 29 16 17 1 30 16 22 1 31 16 32 1 32 17 18 1 33 17 23 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @MOLECULE BICALUTAMIDE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3400 2.0296 0.3777 S.O2 1 LIG1 0.0001 2 F -3.7152 5.9432 -1.5495 F 1 LIG1 -0.2055 3 F -2.8942 4.9914 -7.9819 F 1 LIG1 -0.1659 4 F -1.8042 3.1431 -8.1721 F 1 LIG1 -0.1659 5 F -3.9223 3.1681 -8.5640 F 1 LIG1 -0.1659 6 O -0.4741 -1.1437 -2.0679 O.3 1 LIG1 -0.3780 7 O 0.2339 1.9715 1.8436 O.2 1 LIG1 -0.1693 8 O 1.6361 2.3705 -0.2288 O.2 1 LIG1 -0.1693 9 O -2.6951 0.7715 -1.7029 O.2 1 LIG1 -0.2723 10 N -1.5819 1.5719 -3.5169 N.am 1 LIG1 -0.2831 11 N -6.2319 5.2544 -6.9791 N.1 1 LIG1 -0.1909 12 C -0.3553 0.2451 -1.8261 C.3 1 LIG1 0.1583 13 C -0.2181 0.3805 -0.2798 C.3 1 LIG1 0.1078 14 C 0.9122 0.6834 -2.5965 C.3 1 LIG1 -0.0259 15 C -1.6546 0.9050 -2.3477 C.2 1 LIG1 0.2503 16 C -0.8626 3.2292 -0.1907 C.ar 1 LIG1 0.0885 17 C -2.5845 2.3155 -4.1991 C.ar 1 LIG1 0.0341 18 C -2.1214 3.2947 0.4396 C.ar 1 LIG1 -0.0342 19 C -0.5615 4.0748 -1.2788 C.ar 1 LIG1 -0.0342 20 C -2.3442 2.6187 -5.5546 C.ar 1 LIG1 -0.0276 21 C -3.0833 4.2157 -0.0197 C.ar 1 LIG1 -0.0247 22 C -1.5270 4.9943 -1.7332 C.ar 1 LIG1 -0.0247 23 C -3.7654 2.7951 -3.5875 C.ar 1 LIG1 -0.0392 24 C -3.2658 3.3752 -6.3160 C.ar 1 LIG1 0.0739 25 C -2.7863 5.0646 -1.1046 C.ar 1 LIG1 0.1235 26 C -4.4512 3.8423 -5.6893 C.ar 1 LIG1 0.0635 27 C -4.6893 3.5505 -4.3310 C.ar 1 LIG1 -0.0421 28 C -2.9650 3.6744 -7.7863 C.3 1 LIG1 0.4187 29 C -5.4433 4.6292 -6.4084 C.1 1 LIG1 0.0997 30 H 0.5090 -0.3422 0.0908 H 1 LIG1 0.0538 31 H -1.1559 0.1347 0.2200 H 1 LIG1 0.0538 32 H 1.0285 1.7667 -2.6162 H 1 LIG1 0.0263 33 H 1.8119 0.2657 -2.1433 H 1 LIG1 0.0263 34 H 0.8916 0.3457 -3.6339 H 1 LIG1 0.0263 35 H -0.6915 1.5159 -3.9894 H 1 LIG1 0.1549 36 H 0.3139 -1.5729 -1.7724 H 1 LIG1 0.2109 37 H -2.3524 2.6381 1.2656 H 1 LIG1 0.0637 38 H 0.3992 4.0216 -1.7687 H 1 LIG1 0.0637 39 H -1.4344 2.2590 -6.0123 H 1 LIG1 0.0642 40 H -4.0510 4.2682 0.4569 H 1 LIG1 0.0647 41 H -1.3046 5.6426 -2.5679 H 1 LIG1 0.0647 42 H -3.9808 2.6166 -2.5460 H 1 LIG1 0.0636 43 H -5.5848 3.9112 -3.8447 H 1 LIG1 0.0631 @BOND 1 1 7 2 2 1 8 2 3 1 13 1 4 1 16 1 5 2 25 1 6 3 28 1 7 4 28 1 8 5 28 1 9 6 36 1 10 6 12 1 11 9 15 2 12 10 15 am 13 10 17 1 14 10 35 1 15 11 29 3 16 12 13 1 17 12 14 1 18 12 15 1 19 13 30 1 20 13 31 1 21 14 32 1 22 14 33 1 23 14 34 1 24 16 18 ar 25 16 19 ar 26 17 20 ar 27 17 23 ar 28 18 21 ar 29 18 37 1 30 19 22 ar 31 19 38 1 32 20 24 ar 33 20 39 1 34 21 25 ar 35 21 40 1 36 22 25 ar 37 22 41 1 38 23 27 ar 39 23 42 1 40 24 26 ar 41 24 28 1 42 26 27 ar 43 26 29 1 44 27 43 1 @MOLECULE BICALUTAMIDE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.4371 1.2530 0.9033 S.O2 1 LIG1 0.0001 2 F -0.7627 7.0141 2.2529 F 1 LIG1 -0.2055 3 F -3.2153 6.2330 -7.0838 F 1 LIG1 -0.1659 4 F -3.0049 5.2885 -9.0084 F 1 LIG1 -0.1659 5 F -4.9668 5.4962 -8.0986 F 1 LIG1 -0.1659 6 O -0.9716 3.2963 -1.7048 O.3 1 LIG1 -0.3780 7 O -2.5726 0.7490 1.6908 O.2 1 LIG1 -0.1693 8 O -0.1320 0.5854 1.0271 O.2 1 LIG1 -0.1693 9 O -1.3092 0.4612 -3.8079 O.2 1 LIG1 -0.2723 10 N -2.1736 2.5601 -3.9738 N.am 1 LIG1 -0.2831 11 N -5.0369 2.7150 -10.2125 N.1 1 LIG1 -0.1909 12 C -0.9884 1.8922 -1.9080 C.3 1 LIG1 0.1583 13 C -1.9587 1.2464 -0.8803 C.3 1 LIG1 0.1078 14 C 0.4740 1.4153 -1.7836 C.3 1 LIG1 -0.0259 15 C -1.5142 1.5766 -3.3286 C.2 1 LIG1 0.2503 16 C -1.2210 2.9778 1.3330 C.ar 1 LIG1 0.0885 17 C -2.7554 2.5481 -5.2707 C.ar 1 LIG1 0.0341 18 C -2.3602 3.7835 1.5306 C.ar 1 LIG1 -0.0342 19 C 0.0731 3.5284 1.4378 C.ar 1 LIG1 -0.0342 20 C -2.9316 3.7913 -5.9113 C.ar 1 LIG1 -0.0276 21 C -2.2027 5.1480 1.8433 C.ar 1 LIG1 -0.0247 22 C 0.2246 4.8936 1.7507 C.ar 1 LIG1 -0.0247 23 C -3.1983 1.3716 -5.9166 C.ar 1 LIG1 -0.0392 24 C -3.5166 3.8810 -7.1963 C.ar 1 LIG1 0.0739 25 C -0.9117 5.7022 1.9535 C.ar 1 LIG1 0.1235 26 C -3.9417 2.6888 -7.8399 C.ar 1 LIG1 0.0635 27 C -3.7821 1.4458 -7.1939 C.ar 1 LIG1 -0.0421 28 C -3.6785 5.2511 -7.8584 C.3 1 LIG1 0.4187 29 C -4.5519 2.7038 -9.1621 C.1 1 LIG1 0.0997 30 H -2.1268 0.1994 -1.1361 H 1 LIG1 0.0538 31 H -2.9332 1.7333 -0.9305 H 1 LIG1 0.0538 32 H 1.0722 1.7291 -2.6404 H 1 LIG1 0.0263 33 H 0.9637 1.8227 -0.9000 H 1 LIG1 0.0263 34 H 0.5343 0.3279 -1.7242 H 1 LIG1 0.0263 35 H -2.2040 3.4448 -3.4868 H 1 LIG1 0.1549 36 H -0.2913 3.6685 -2.2458 H 1 LIG1 0.2109 37 H -3.3497 3.3600 1.4402 H 1 LIG1 0.0637 38 H 0.9473 2.9147 1.2799 H 1 LIG1 0.0637 39 H -2.6038 4.6866 -5.4040 H 1 LIG1 0.0642 40 H -3.0717 5.7707 1.9967 H 1 LIG1 0.0647 41 H 1.2127 5.3218 1.8338 H 1 LIG1 0.0647 42 H -3.1138 0.4033 -5.4478 H 1 LIG1 0.0636 43 H -4.1129 0.5356 -7.6742 H 1 LIG1 0.0631 @BOND 1 1 7 2 2 1 8 2 3 1 13 1 4 1 16 1 5 2 25 1 6 3 28 1 7 4 28 1 8 5 28 1 9 6 36 1 10 6 12 1 11 9 15 2 12 10 15 am 13 10 17 1 14 10 35 1 15 11 29 3 16 12 13 1 17 12 14 1 18 12 15 1 19 13 30 1 20 13 31 1 21 14 32 1 22 14 33 1 23 14 34 1 24 16 18 ar 25 16 19 ar 26 17 20 ar 27 17 23 ar 28 18 21 ar 29 18 37 1 30 19 22 ar 31 19 38 1 32 20 24 ar 33 20 39 1 34 21 25 ar 35 21 40 1 36 22 25 ar 37 22 41 1 38 23 27 ar 39 23 42 1 40 24 26 ar 41 24 28 1 42 26 27 ar 43 26 29 1 44 27 43 1 @MOLECULE FEXOFENADINE 76 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6690 0.7756 0.8845 C.3 1 LIG1 0.1187 2 C -6.2977 -8.0223 -8.7618 C.3 1 LIG1 0.0868 3 C -7.7712 -7.8757 -9.2174 C.2 1 LIG1 0.3148 4 N -1.6159 -1.2580 -2.3560 N.3 1 LIG1 -0.3023 5 C -6.0223 -7.0173 -7.6187 C.ar 1 LIG1 -0.0311 6 C 0.2093 -0.1851 -0.2741 C.3 1 LIG1 -0.0014 7 C -5.5206 -5.1224 -5.5462 C.ar 1 LIG1 -0.0191 8 O -8.6067 -7.1838 -8.6367 O.2 1 LIG1 -0.2500 9 C 2.0170 1.4887 0.6316 C.ar 1 LIG1 -0.0115 10 C -0.4461 1.7981 1.1997 C.ar 1 LIG1 -0.0115 11 C -5.8258 -7.4360 -6.2787 C.ar 1 LIG1 -0.0572 12 C -5.9656 -5.6288 -7.8952 C.ar 1 LIG1 -0.0572 13 C -5.5757 -6.5002 -5.2566 C.ar 1 LIG1 -0.0558 14 C -5.7168 -4.6925 -6.8743 C.ar 1 LIG1 -0.0558 15 C -1.0703 -0.9970 0.0409 C.3 1 LIG1 -0.0341 16 C -0.0402 0.4951 -1.6417 C.3 1 LIG1 -0.0341 17 C -1.4045 -1.9790 -1.0969 C.3 1 LIG1 -0.0008 18 C -0.3897 -0.5447 -2.7192 C.3 1 LIG1 -0.0008 19 O 0.8866 -0.0930 1.9830 O.3 1 LIG1 -0.3790 20 C -5.2443 -4.1181 -4.4372 C.3 1 LIG1 0.0802 21 O -8.0440 -8.6257 -10.3253 O.3 1 LIG1 -0.4800 22 H -5.3393 -4.6355 -3.4815 H 1 LIG1 0.0643 23 C -1.9647 -2.1773 -3.4393 C.3 1 LIG1 -0.0010 24 O -6.1897 -3.0670 -4.4283 O.3 1 LIG1 -0.3872 25 C -5.3479 -7.7377 -9.9515 C.3 1 LIG1 -0.0456 26 C -6.0743 -9.4930 -8.3299 C.3 1 LIG1 -0.0456 27 C -3.4039 -2.7097 -3.3150 C.3 1 LIG1 -0.0376 28 C -3.8242 -3.5310 -4.5451 C.3 1 LIG1 -0.0215 29 C -1.3548 1.5914 2.2678 C.ar 1 LIG1 -0.0555 30 C -0.5879 2.9701 0.4168 C.ar 1 LIG1 -0.0555 31 C 2.3982 2.5694 1.4657 C.ar 1 LIG1 -0.0555 32 C 2.9398 1.0545 -0.3538 C.ar 1 LIG1 -0.0555 33 C -2.3702 2.5278 2.5425 C.ar 1 LIG1 -0.0614 34 C 3.6307 3.2270 1.2904 C.ar 1 LIG1 -0.0614 35 C 4.1732 1.7111 -0.5310 C.ar 1 LIG1 -0.0614 36 C -1.6023 3.9069 0.6909 C.ar 1 LIG1 -0.0614 37 C -2.4950 3.6865 1.7550 C.ar 1 LIG1 -0.0617 38 C 4.5180 2.8018 0.2864 C.ar 1 LIG1 -0.0617 39 H 0.9968 -0.9266 -0.4154 H 1 LIG1 0.0336 40 H -5.8619 -8.4775 -6.0007 H 1 LIG1 0.0621 41 H -6.1248 -5.2636 -8.8984 H 1 LIG1 0.0621 42 H -5.4270 -6.8489 -4.2451 H 1 LIG1 0.0621 43 H -5.6780 -3.6409 -7.1174 H 1 LIG1 0.0621 44 H -0.9540 -1.5671 0.9623 H 1 LIG1 0.0281 45 H -1.9193 -0.3304 0.1967 H 1 LIG1 0.0281 46 H -0.8646 1.2043 -1.5723 H 1 LIG1 0.0281 47 H 0.8238 1.0696 -1.9698 H 1 LIG1 0.0281 48 H -2.3022 -2.5303 -0.8210 H 1 LIG1 0.0427 49 H -0.6037 -2.7114 -1.2118 H 1 LIG1 0.0427 50 H 0.4346 -1.2469 -2.8554 H 1 LIG1 0.0427 51 H -0.5342 -0.0323 -3.6712 H 1 LIG1 0.0427 52 H 0.0934 -0.5819 2.1359 H 1 LIG1 0.2111 53 H -8.9453 -8.5440 -10.5960 H 1 LIG1 0.2951 54 H -1.8901 -1.6424 -4.3873 H 1 LIG1 0.0426 55 H -1.2485 -2.9991 -3.4884 H 1 LIG1 0.0426 56 H -6.1096 -2.5843 -5.2362 H 1 LIG1 0.2102 57 H -5.4343 -8.4956 -10.7311 H 1 LIG1 0.0243 58 H -5.5464 -6.7764 -10.4256 H 1 LIG1 0.0243 59 H -4.3070 -7.7343 -9.6261 H 1 LIG1 0.0243 60 H -6.2025 -10.1833 -9.1648 H 1 LIG1 0.0243 61 H -5.0637 -9.6457 -7.9491 H 1 LIG1 0.0243 62 H -6.7770 -9.8042 -7.5557 H 1 LIG1 0.0243 63 H -3.5059 -3.3339 -2.4279 H 1 LIG1 0.0278 64 H -4.0883 -1.8703 -3.1852 H 1 LIG1 0.0278 65 H -3.7366 -2.9250 -5.4480 H 1 LIG1 0.0294 66 H -3.1153 -4.3521 -4.6617 H 1 LIG1 0.0294 67 H -1.2926 0.7113 2.8896 H 1 LIG1 0.0621 68 H 0.0871 3.1586 -0.4052 H 1 LIG1 0.0621 69 H 1.7418 2.9040 2.2555 H 1 LIG1 0.0621 70 H 2.7304 0.2111 -0.9918 H 1 LIG1 0.0621 71 H -3.0556 2.3554 3.3592 H 1 LIG1 0.0618 72 H 3.8968 4.0544 1.9315 H 1 LIG1 0.0618 73 H 4.8594 1.3714 -1.2927 H 1 LIG1 0.0618 74 H -1.6950 4.7952 0.0835 H 1 LIG1 0.0618 75 H -3.2740 4.4041 1.9663 H 1 LIG1 0.0618 76 H 5.4651 3.3032 0.1515 H 1 LIG1 0.0618 @BOND 1 1 6 1 2 1 9 1 3 1 10 1 4 1 19 1 5 2 5 1 6 2 3 1 7 2 25 1 8 2 26 1 9 3 8 2 10 3 21 1 11 4 18 1 12 4 23 1 13 4 17 1 14 5 12 ar 15 5 11 ar 16 6 15 1 17 6 16 1 18 6 39 1 19 7 20 1 20 7 13 ar 21 7 14 ar 22 9 31 ar 23 9 32 ar 24 10 29 ar 25 10 30 ar 26 11 13 ar 27 11 40 1 28 12 14 ar 29 12 41 1 30 13 42 1 31 14 43 1 32 15 17 1 33 15 44 1 34 15 45 1 35 16 18 1 36 16 46 1 37 16 47 1 38 17 48 1 39 17 49 1 40 18 50 1 41 18 51 1 42 19 52 1 43 20 28 1 44 20 24 1 45 20 22 1 46 21 53 1 47 23 27 1 48 23 54 1 49 23 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 28 1 58 27 63 1 59 27 64 1 60 28 65 1 61 28 66 1 62 29 33 ar 63 29 67 1 64 30 36 ar 65 30 68 1 66 31 34 ar 67 31 69 1 68 32 35 ar 69 32 70 1 70 33 37 ar 71 33 71 1 72 34 38 ar 73 34 72 1 74 35 38 ar 75 35 73 1 76 36 37 ar 77 36 74 1 78 37 75 1 79 38 76 1 @MOLECULE FEXOFENADINE 76 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5799 0.9605 0.8700 C.3 1 LIG1 0.1187 2 C -6.4514 -7.5605 -9.0274 C.3 1 LIG1 0.0868 3 C -7.9778 -7.8259 -9.0371 C.2 1 LIG1 0.3148 4 N -1.5123 -1.5422 -2.1662 N.3 1 LIG1 -0.3023 5 C -6.0804 -6.8040 -7.7303 C.ar 1 LIG1 -0.0311 6 C 0.1852 -0.1662 -0.1554 C.3 1 LIG1 -0.0014 7 C -5.4249 -5.3639 -5.3567 C.ar 1 LIG1 -0.0191 8 O -8.7216 -7.6074 -8.0818 O.2 1 LIG1 -0.2500 9 C 1.9500 1.6236 0.6005 C.ar 1 LIG1 -0.0115 10 C -0.5411 2.0212 0.9502 C.ar 1 LIG1 -0.0115 11 C -5.3482 -7.4183 -6.6833 C.ar 1 LIG1 -0.0572 12 C -6.4786 -5.4550 -7.5590 C.ar 1 LIG1 -0.0572 13 C -5.0226 -6.7060 -5.5131 C.ar 1 LIG1 -0.0558 14 C -6.1545 -4.7425 -6.3891 C.ar 1 LIG1 -0.0558 15 C -1.1234 -0.9156 0.1934 C.3 1 LIG1 -0.0341 16 C 0.0366 0.2951 -1.6252 C.3 1 LIG1 -0.0341 17 C -1.3943 -2.0606 -0.7997 C.3 1 LIG1 -0.0008 18 C -0.2548 -0.8977 -2.5508 C.3 1 LIG1 -0.0008 19 O 0.7150 0.2706 2.1006 O.3 1 LIG1 -0.3790 20 C -5.0687 -4.5863 -4.0982 C.3 1 LIG1 0.0802 21 O -8.3999 -8.3567 -10.2223 O.3 1 LIG1 -0.4800 22 H -5.7221 -3.7142 -4.0449 H 1 LIG1 0.0643 23 C -1.8008 -2.6169 -3.1158 C.3 1 LIG1 -0.0010 24 O -5.2926 -5.3422 -2.9240 O.3 1 LIG1 -0.3872 25 C -6.0567 -6.7117 -10.2613 C.3 1 LIG1 -0.0456 26 C -5.7276 -8.9245 -9.1504 C.3 1 LIG1 -0.0456 27 C -3.2559 -3.1097 -3.0157 C.3 1 LIG1 -0.0376 28 C -3.6032 -4.1134 -4.1280 C.3 1 LIG1 -0.0215 29 C -1.5189 1.9839 1.9759 C.ar 1 LIG1 -0.0555 30 C -0.6188 3.0580 -0.0119 C.ar 1 LIG1 -0.0555 31 C 2.2880 2.8210 1.2794 C.ar 1 LIG1 -0.0555 32 C 2.9311 1.0390 -0.2403 C.ar 1 LIG1 -0.0555 33 C -2.5388 2.9531 2.0359 C.ar 1 LIG1 -0.0614 34 C 3.5372 3.4412 1.0872 C.ar 1 LIG1 -0.0614 35 C 4.1813 1.6579 -0.4342 C.ar 1 LIG1 -0.0614 36 C -1.6377 4.0276 0.0476 C.ar 1 LIG1 -0.0614 37 C -2.5993 3.9761 1.0725 C.ar 1 LIG1 -0.0617 38 C 4.4841 2.8628 0.2241 C.ar 1 LIG1 -0.0617 39 H 0.9703 -0.9230 -0.1273 H 1 LIG1 0.0336 40 H -5.0196 -8.4434 -6.7484 H 1 LIG1 0.0621 41 H -7.0510 -4.9521 -8.3236 H 1 LIG1 0.0621 42 H -4.4604 -7.1965 -4.7319 H 1 LIG1 0.0621 43 H -6.4718 -3.7149 -6.2885 H 1 LIG1 0.0621 44 H -1.0762 -1.3367 1.1973 H 1 LIG1 0.0281 45 H -1.9718 -0.2303 0.1868 H 1 LIG1 0.0281 46 H -0.7807 1.0092 -1.7221 H 1 LIG1 0.0281 47 H 0.9284 0.8089 -1.9787 H 1 LIG1 0.0281 48 H -2.3153 -2.5605 -0.5033 H 1 LIG1 0.0427 49 H -0.5973 -2.8040 -0.7461 H 1 LIG1 0.0427 50 H 0.5669 -1.6154 -2.5209 H 1 LIG1 0.0427 51 H -0.3283 -0.5382 -3.5780 H 1 LIG1 0.0427 52 H -0.0923 -0.1875 2.2738 H 1 LIG1 0.2111 53 H -9.3289 -8.5280 -10.2234 H 1 LIG1 0.2951 54 H -1.6478 -2.2382 -4.1276 H 1 LIG1 0.0426 55 H -1.0998 -3.4427 -2.9835 H 1 LIG1 0.0426 56 H -5.1010 -4.7980 -2.1758 H 1 LIG1 0.2102 57 H -6.1993 -7.2592 -11.1939 H 1 LIG1 0.0243 58 H -6.6407 -5.7950 -10.3435 H 1 LIG1 0.0243 59 H -5.0047 -6.4276 -10.2176 H 1 LIG1 0.0243 60 H -5.9440 -9.4125 -10.1017 H 1 LIG1 0.0243 61 H -4.6448 -8.8053 -9.0982 H 1 LIG1 0.0243 62 H -6.0285 -9.6203 -8.3659 H 1 LIG1 0.0243 63 H -3.4312 -3.5776 -2.0480 H 1 LIG1 0.0278 64 H -3.9320 -2.2558 -3.0769 H 1 LIG1 0.0278 65 H -3.4125 -3.6337 -5.0891 H 1 LIG1 0.0294 66 H -2.9325 -4.9727 -4.0803 H 1 LIG1 0.0294 67 H -1.5069 1.2107 2.7290 H 1 LIG1 0.0621 68 H 0.1099 3.1160 -0.8072 H 1 LIG1 0.0621 69 H 1.5848 3.2762 1.9613 H 1 LIG1 0.0621 70 H 2.7544 0.1063 -0.7512 H 1 LIG1 0.0621 71 H -3.2771 2.9104 2.8231 H 1 LIG1 0.0618 72 H 3.7701 4.3585 1.6077 H 1 LIG1 0.0618 73 H 4.9125 1.2021 -1.0854 H 1 LIG1 0.0618 74 H -1.6807 4.8113 -0.6944 H 1 LIG1 0.0618 75 H -3.3818 4.7191 1.1192 H 1 LIG1 0.0618 76 H 5.4440 3.3354 0.0768 H 1 LIG1 0.0618 @BOND 1 1 6 1 2 1 9 1 3 1 10 1 4 1 19 1 5 2 5 1 6 2 3 1 7 2 25 1 8 2 26 1 9 3 8 2 10 3 21 1 11 4 18 1 12 4 23 1 13 4 17 1 14 5 12 ar 15 5 11 ar 16 6 15 1 17 6 16 1 18 6 39 1 19 7 20 1 20 7 13 ar 21 7 14 ar 22 9 31 ar 23 9 32 ar 24 10 29 ar 25 10 30 ar 26 11 13 ar 27 11 40 1 28 12 14 ar 29 12 41 1 30 13 42 1 31 14 43 1 32 15 17 1 33 15 44 1 34 15 45 1 35 16 18 1 36 16 46 1 37 16 47 1 38 17 48 1 39 17 49 1 40 18 50 1 41 18 51 1 42 19 52 1 43 20 28 1 44 20 24 1 45 20 22 1 46 21 53 1 47 23 27 1 48 23 54 1 49 23 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 28 1 58 27 63 1 59 27 64 1 60 28 65 1 61 28 66 1 62 29 33 ar 63 29 67 1 64 30 36 ar 65 30 68 1 66 31 34 ar 67 31 69 1 68 32 35 ar 69 32 70 1 70 33 37 ar 71 33 71 1 72 34 38 ar 73 34 72 1 74 35 38 ar 75 35 73 1 76 36 37 ar 77 36 74 1 78 37 75 1 79 38 76 1 @MOLECULE IRINOTECAN 81 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7936 0.6977 -0.4171 C.ar 1 LIG1 0.1339 2 C 0.6859 -0.4707 -1.1912 C.ar 1 LIG1 -0.0171 3 C -0.4858 -1.2462 -1.1374 C.ar 1 LIG1 -0.0322 4 C -0.2890 1.0980 0.3929 C.ar 1 LIG1 -0.0097 5 C -1.4708 0.3223 0.4600 C.ar 1 LIG1 0.0074 6 C -1.5757 -0.8749 -0.3226 C.ar 1 LIG1 0.0722 7 N -2.6821 -1.6589 -0.3150 N.ar 1 LIG1 -0.2449 8 C -2.5660 0.7080 1.2868 C.ar 1 LIG1 -0.0314 9 C -3.6954 -0.1313 1.2610 C.ar 1 LIG1 0.0035 10 C -3.7023 -1.2674 0.4669 C.ar 1 LIG1 0.0932 11 C -5.0065 -0.0014 1.9977 C.3 1 LIG1 0.0541 12 N -5.7417 -1.1820 1.5281 N.ar 1 LIG1 -0.3019 13 C -4.9834 -1.9390 0.6249 C.ar 1 LIG1 0.0713 14 C -5.4549 -3.0643 0.0701 C.ar 1 LIG1 -0.0290 15 C -6.9969 -1.5233 1.9140 C.ar 1 LIG1 0.2589 16 C -7.5235 -2.7581 1.3032 C.ar 1 LIG1 0.0606 17 C -6.7977 -3.4999 0.4289 C.ar 1 LIG1 0.0082 18 C -7.4195 -4.7798 -0.1424 C.3 1 LIG1 0.1877 19 C -8.9272 -4.5370 -0.4170 C.2 1 LIG1 0.3441 20 O -9.5960 -3.8312 0.5368 O.3 1 LIG1 -0.4575 21 C -8.9399 -3.1982 1.6375 C.3 1 LIG1 0.1230 22 O -9.4831 -4.9923 -1.4164 O.2 1 LIG1 -0.2472 23 C -7.2427 -5.9875 0.8148 C.3 1 LIG1 -0.0121 24 O -6.7977 -5.1356 -1.3674 O.3 1 LIG1 -0.3732 25 O -7.6282 -0.8369 2.7176 O.2 1 LIG1 -0.2672 26 O 1.9304 1.4627 -0.5031 O.3 1 LIG1 -0.4114 27 C -5.7892 -6.3016 1.2089 C.3 1 LIG1 -0.0618 28 C 2.7908 1.5292 0.5428 C.2 1 LIG1 0.4082 29 N 3.8509 2.4016 0.2610 N.am 1 LIG1 -0.2670 30 O 2.6409 0.9035 1.5949 O.2 1 LIG1 -0.2258 31 C 4.8614 2.7250 1.2714 C.3 1 LIG1 0.0192 32 C 4.6564 4.1828 1.7218 C.3 1 LIG1 -0.0213 33 C 4.7025 5.1429 0.5090 C.3 1 LIG1 0.0133 34 C 3.7388 4.6801 -0.6163 C.3 1 LIG1 -0.0213 35 C 3.9887 3.2020 -0.9651 C.3 1 LIG1 0.0192 36 N 4.5360 6.5415 0.9312 N.3 1 LIG1 -0.2993 37 C 5.0292 7.4707 -0.0910 C.3 1 LIG1 -0.0008 38 C 5.0798 8.9034 0.4691 C.3 1 LIG1 -0.0402 39 C 3.6983 9.3479 0.9624 C.3 1 LIG1 -0.0507 40 C 3.1526 8.3104 1.9501 C.3 1 LIG1 -0.0402 41 C 3.1689 6.9026 1.3292 C.3 1 LIG1 -0.0008 42 C -2.5578 1.9577 2.1595 C.3 1 LIG1 -0.0295 43 C -2.9229 3.2216 1.3719 C.3 1 LIG1 -0.0612 44 H 1.5040 -0.7751 -1.8276 H 1 LIG1 0.0655 45 H -0.5515 -2.1431 -1.7358 H 1 LIG1 0.0640 46 H -0.1881 2.0112 0.9585 H 1 LIG1 0.0661 47 H -4.8554 -0.0342 3.0775 H 1 LIG1 0.0543 48 H -5.5186 0.9225 1.7258 H 1 LIG1 0.0543 49 H -4.8420 -3.6302 -0.6164 H 1 LIG1 0.0643 50 H -8.9149 -3.8764 2.4906 H 1 LIG1 0.0750 51 H -9.5407 -2.3372 1.9313 H 1 LIG1 0.0750 52 H -7.8126 -5.8259 1.7302 H 1 LIG1 0.0299 53 H -7.6767 -6.8777 0.3561 H 1 LIG1 0.0299 54 H -6.9583 -4.4464 -1.9939 H 1 LIG1 0.2113 55 H -5.3372 -5.4816 1.7668 H 1 LIG1 0.0231 56 H -5.7466 -7.1878 1.8422 H 1 LIG1 0.0231 57 H -5.1700 -6.4945 0.3326 H 1 LIG1 0.0231 58 H 4.8170 2.0576 2.1331 H 1 LIG1 0.0466 59 H 5.8559 2.5977 0.8417 H 1 LIG1 0.0466 60 H 3.7012 4.2526 2.2416 H 1 LIG1 0.0295 61 H 5.4244 4.4570 2.4459 H 1 LIG1 0.0295 62 H 5.7160 5.0601 0.1134 H 1 LIG1 0.0463 63 H 2.6987 4.7895 -0.3084 H 1 LIG1 0.0295 64 H 3.8674 5.2885 -1.5112 H 1 LIG1 0.0295 65 H 5.0008 3.0798 -1.3532 H 1 LIG1 0.0466 66 H 3.3301 2.8935 -1.7766 H 1 LIG1 0.0466 67 H 6.0316 7.1782 -0.4059 H 1 LIG1 0.0427 68 H 4.3923 7.4374 -0.9755 H 1 LIG1 0.0427 69 H 5.7971 8.9505 1.2895 H 1 LIG1 0.0278 70 H 5.4400 9.5904 -0.2971 H 1 LIG1 0.0278 71 H 3.7585 10.3293 1.4337 H 1 LIG1 0.0266 72 H 3.0177 9.4448 0.1156 H 1 LIG1 0.0266 73 H 3.7510 8.3163 2.8622 H 1 LIG1 0.0278 74 H 2.1368 8.5758 2.2441 H 1 LIG1 0.0278 75 H 2.5013 6.8764 0.4674 H 1 LIG1 0.0427 76 H 2.7792 6.1939 2.0581 H 1 LIG1 0.0427 77 H -3.2631 1.8333 2.9809 H 1 LIG1 0.0311 78 H -1.5865 2.0733 2.6396 H 1 LIG1 0.0311 79 H -2.9166 4.0979 2.0202 H 1 LIG1 0.0233 80 H -2.2181 3.4035 0.5604 H 1 LIG1 0.0233 81 H -3.9190 3.1370 0.9364 H 1 LIG1 0.0233 @BOND 1 1 4 ar 2 1 26 1 3 1 2 ar 4 2 3 ar 5 2 44 1 6 3 6 ar 7 3 45 1 8 4 5 ar 9 4 46 1 10 5 6 ar 11 5 8 ar 12 6 7 ar 13 7 10 ar 14 8 9 ar 15 8 42 1 16 9 11 1 17 9 10 ar 18 10 13 1 19 11 12 1 20 11 47 1 21 11 48 1 22 12 13 ar 23 12 15 ar 24 13 14 ar 25 14 17 ar 26 14 49 1 27 15 25 2 28 15 16 ar 29 16 17 ar 30 16 21 1 31 17 18 1 32 18 19 1 33 18 23 1 34 18 24 1 35 19 20 1 36 19 22 2 37 20 21 1 38 21 50 1 39 21 51 1 40 23 27 1 41 23 52 1 42 23 53 1 43 24 54 1 44 26 28 1 45 27 55 1 46 27 56 1 47 27 57 1 48 28 29 am 49 28 30 2 50 29 31 1 51 29 35 1 52 31 32 1 53 31 58 1 54 31 59 1 55 32 33 1 56 32 60 1 57 32 61 1 58 33 34 1 59 33 36 1 60 33 62 1 61 34 35 1 62 34 63 1 63 34 64 1 64 35 65 1 65 35 66 1 66 36 37 1 67 36 41 1 68 37 38 1 69 37 67 1 70 37 68 1 71 38 39 1 72 38 69 1 73 38 70 1 74 39 40 1 75 39 71 1 76 39 72 1 77 40 41 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 42 43 1 83 42 77 1 84 42 78 1 85 43 79 1 86 43 80 1 87 43 81 1 @MOLECULE IRINOTECAN 81 87 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8107 0.7606 -0.5378 C.ar 1 LIG1 0.1339 2 C 0.6353 -0.3300 -1.4071 C.ar 1 LIG1 -0.0171 3 C -0.4928 -1.1594 -1.2780 C.ar 1 LIG1 -0.0322 4 C -0.1627 1.0305 0.4457 C.ar 1 LIG1 -0.0097 5 C -1.2993 0.1995 0.5889 C.ar 1 LIG1 0.0074 6 C -1.4722 -0.9191 -0.2919 C.ar 1 LIG1 0.0722 7 N -2.5419 -1.7493 -0.2182 N.ar 1 LIG1 -0.2449 8 C -2.2832 0.4530 1.5886 C.ar 1 LIG1 -0.0314 9 C -3.3785 -0.4298 1.6265 C.ar 1 LIG1 0.0035 10 C -3.4579 -1.4822 0.7281 C.ar 1 LIG1 0.0932 11 C -4.5811 -0.4309 2.5386 C.3 1 LIG1 0.0541 12 N -5.3368 -1.5904 2.0496 N.ar 1 LIG1 -0.3019 13 C -4.6840 -2.2231 0.9841 C.ar 1 LIG1 0.0713 14 C -5.1917 -3.3067 0.3797 C.ar 1 LIG1 -0.0290 15 C -6.5228 -2.0156 2.5508 C.ar 1 LIG1 0.2589 16 C -7.0878 -3.2059 1.8887 C.ar 1 LIG1 0.0606 17 C -6.4650 -3.8350 0.8566 C.ar 1 LIG1 0.0082 18 C -7.1337 -5.0921 0.2686 C.3 1 LIG1 0.1877 19 C -8.6587 -4.7965 0.1586 C.2 1 LIG1 0.3441 20 O -9.2211 -4.2194 1.2581 O.3 1 LIG1 -0.4575 21 C -8.4386 -3.7319 2.3489 C.3 1 LIG1 0.1230 22 O -9.3145 -5.0625 -0.8468 O.2 1 LIG1 -0.2472 23 C -6.5031 -5.5524 -1.0834 C.3 1 LIG1 -0.0121 24 O -6.9316 -6.1559 1.1826 O.3 1 LIG1 -0.3732 25 O -7.0652 -1.4347 3.4910 O.2 1 LIG1 -0.2672 26 O 1.8992 1.5823 -0.6946 O.3 1 LIG1 -0.4114 27 C -7.0051 -6.8857 -1.6773 C.3 1 LIG1 -0.0618 28 C 2.9022 1.5685 0.2175 C.2 1 LIG1 0.4082 29 N 3.8845 2.5138 -0.1078 N.am 1 LIG1 -0.2670 30 O 2.9266 0.8213 1.1984 O.2 1 LIG1 -0.2258 31 C 5.0247 2.7640 0.7775 C.3 1 LIG1 0.0192 32 C 4.8500 4.1504 1.4235 C.3 1 LIG1 -0.0213 33 C 4.6897 5.2438 0.3401 C.3 1 LIG1 0.0133 34 C 3.5821 4.8705 -0.6812 C.3 1 LIG1 -0.0213 35 C 3.8168 3.4543 -1.2364 C.3 1 LIG1 0.0192 36 N 4.5509 6.5765 0.9457 N.3 1 LIG1 -0.2993 37 C 4.8610 7.6369 -0.0191 C.3 1 LIG1 -0.0008 38 C 4.9565 8.9972 0.6946 C.3 1 LIG1 -0.0402 39 C 3.6529 9.3214 1.4329 C.3 1 LIG1 -0.0507 40 C 3.2886 8.1550 2.3584 C.3 1 LIG1 -0.0402 41 C 3.2494 6.8293 1.5782 C.3 1 LIG1 -0.0008 42 C -2.1959 1.6111 2.5758 C.3 1 LIG1 -0.0295 43 C -2.7046 2.9278 1.9770 C.3 1 LIG1 -0.0612 44 H 1.3678 -0.5332 -2.1746 H 1 LIG1 0.0655 45 H -0.6113 -1.9955 -1.9516 H 1 LIG1 0.0640 46 H -0.0142 1.8879 1.0837 H 1 LIG1 0.0661 47 H -4.2846 -0.5636 3.5798 H 1 LIG1 0.0543 48 H -5.1530 0.4921 2.4336 H 1 LIG1 0.0543 49 H -4.6508 -3.7490 -0.4420 H 1 LIG1 0.0643 50 H -8.2868 -4.5284 3.0778 H 1 LIG1 0.0750 51 H -9.0061 -2.9441 2.8445 H 1 LIG1 0.0750 52 H -6.6211 -4.7653 -1.8297 H 1 LIG1 0.0299 53 H -5.4292 -5.6819 -0.9510 H 1 LIG1 0.0299 54 H -6.0070 -6.3470 1.2203 H 1 LIG1 0.2113 55 H -6.8916 -7.7088 -0.9718 H 1 LIG1 0.0231 56 H -6.4271 -7.1425 -2.5651 H 1 LIG1 0.0231 57 H -8.0489 -6.8512 -1.9834 H 1 LIG1 0.0231 58 H 5.1268 2.0013 1.5507 H 1 LIG1 0.0466 59 H 5.9475 2.7306 0.1966 H 1 LIG1 0.0466 60 H 3.9811 4.1183 2.0802 H 1 LIG1 0.0295 61 H 5.7094 4.3737 2.0567 H 1 LIG1 0.0295 62 H 5.6350 5.2512 -0.2048 H 1 LIG1 0.0463 63 H 2.5969 4.8982 -0.2153 H 1 LIG1 0.0295 64 H 3.5600 5.5821 -1.5062 H 1 LIG1 0.0295 65 H 4.7629 3.4219 -1.7786 H 1 LIG1 0.0466 66 H 3.0533 3.2119 -1.9751 H 1 LIG1 0.0466 67 H 5.8123 7.4265 -0.5090 H 1 LIG1 0.0427 68 H 4.1000 7.6769 -0.7992 H 1 LIG1 0.0427 69 H 5.7870 8.9819 1.4019 H 1 LIG1 0.0278 70 H 5.1798 9.7822 -0.0282 H 1 LIG1 0.0278 71 H 3.7568 10.2443 2.0041 H 1 LIG1 0.0266 72 H 2.8512 9.4844 0.7116 H 1 LIG1 0.0266 73 H 4.0162 8.0831 3.1680 H 1 LIG1 0.0278 74 H 2.3214 8.3403 2.8263 H 1 LIG1 0.0278 75 H 2.4616 6.8722 0.8255 H 1 LIG1 0.0427 76 H 2.9920 6.0257 2.2662 H 1 LIG1 0.0427 77 H -2.7787 1.3757 3.4661 H 1 LIG1 0.0311 78 H -1.1724 1.7232 2.9326 H 1 LIG1 0.0311 79 H -2.6380 3.7363 2.7050 H 1 LIG1 0.0233 80 H -2.1228 3.2194 1.1024 H 1 LIG1 0.0233 81 H -3.7474 2.8410 1.6705 H 1 LIG1 0.0233 @BOND 1 1 4 ar 2 1 26 1 3 1 2 ar 4 2 3 ar 5 2 44 1 6 3 6 ar 7 3 45 1 8 4 5 ar 9 4 46 1 10 5 6 ar 11 5 8 ar 12 6 7 ar 13 7 10 ar 14 8 9 ar 15 8 42 1 16 9 11 1 17 9 10 ar 18 10 13 1 19 11 12 1 20 11 47 1 21 11 48 1 22 12 13 ar 23 12 15 ar 24 13 14 ar 25 14 17 ar 26 14 49 1 27 15 25 2 28 15 16 ar 29 16 17 ar 30 16 21 1 31 17 18 1 32 18 19 1 33 18 23 1 34 18 24 1 35 19 20 1 36 19 22 2 37 20 21 1 38 21 50 1 39 21 51 1 40 23 27 1 41 23 52 1 42 23 53 1 43 24 54 1 44 26 28 1 45 27 55 1 46 27 56 1 47 27 57 1 48 28 29 am 49 28 30 2 50 29 31 1 51 29 35 1 52 31 32 1 53 31 58 1 54 31 59 1 55 32 33 1 56 32 60 1 57 32 61 1 58 33 34 1 59 33 36 1 60 33 62 1 61 34 35 1 62 34 63 1 63 34 64 1 64 35 65 1 65 35 66 1 66 36 37 1 67 36 41 1 68 37 38 1 69 37 67 1 70 37 68 1 71 38 39 1 72 38 69 1 73 38 70 1 74 39 40 1 75 39 71 1 76 39 72 1 77 40 41 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 42 43 1 83 42 77 1 84 42 78 1 85 43 79 1 86 43 80 1 87 43 81 1 @MOLECULE TAMSULOSIN 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.0047 2.6406 -1.6987 S.O2 1 LIG1 0.0594 2 O 1.0050 3.6751 7.5745 O.3 1 LIG1 -0.4870 3 O -4.0919 0.5010 -1.8261 O.3 1 LIG1 -0.4932 4 O -0.7637 3.3502 -1.3515 O.2 1 LIG1 -0.1531 5 O -3.2539 3.3838 -1.9239 O.2 1 LIG1 -0.1531 6 O 1.1254 6.0153 8.8403 O.3 1 LIG1 -0.4886 7 N -0.2538 1.3458 5.0291 N.3 1 LIG1 -0.3100 8 N -1.6852 1.7228 -3.1180 N.3 1 LIG1 -0.2034 9 C -1.2020 1.4457 3.9249 C.3 1 LIG1 0.0089 10 C -0.8658 0.3227 2.9225 C.3 1 LIG1 -0.0124 11 C -1.7277 0.3527 1.6719 C.ar 1 LIG1 -0.0438 12 C -2.6480 1.3506 4.4514 C.3 1 LIG1 -0.0494 13 C -0.1464 2.5921 5.7754 C.3 1 LIG1 0.0304 14 C -1.5121 1.3389 0.6899 C.ar 1 LIG1 -0.0285 15 C -2.3149 1.3697 -0.4688 C.ar 1 LIG1 0.1466 16 C -2.7464 -0.6023 1.4837 C.ar 1 LIG1 -0.0550 17 C 0.9124 2.4433 6.8732 C.3 1 LIG1 0.1022 18 C -3.3423 0.4171 -0.6704 C.ar 1 LIG1 0.1463 19 C -3.5470 -0.5717 0.3255 C.ar 1 LIG1 -0.0177 20 C 1.9027 3.7750 8.6179 C.ar 1 LIG1 0.1620 21 C 1.9666 5.0180 9.2903 C.ar 1 LIG1 0.1619 22 C 2.7434 2.7117 9.0352 C.ar 1 LIG1 -0.0163 23 C -5.1363 -0.4405 -2.0237 C.3 1 LIG1 0.0789 24 C 2.8703 5.1812 10.3711 C.ar 1 LIG1 -0.0163 25 C 3.6358 2.8852 10.1084 C.ar 1 LIG1 -0.0581 26 C 3.6993 4.1196 10.7762 C.ar 1 LIG1 -0.0581 27 C 1.1597 7.2781 9.4907 C.3 1 LIG1 0.0870 28 C 0.1452 8.2030 8.8144 C.3 1 LIG1 -0.0307 29 H -1.0605 2.4034 3.4215 H 1 LIG1 0.0461 30 H -0.9639 -0.6517 3.4041 H 1 LIG1 0.0328 31 H 0.1768 0.4016 2.6107 H 1 LIG1 0.0328 32 H 0.6580 1.1136 4.6613 H 1 LIG1 0.1223 33 H -2.8891 2.1614 5.1379 H 1 LIG1 0.0245 34 H -3.3698 1.4091 3.6368 H 1 LIG1 0.0245 35 H -2.8177 0.4092 4.9750 H 1 LIG1 0.0245 36 H 0.1334 3.4032 5.1018 H 1 LIG1 0.0457 37 H -1.1033 2.8546 6.2256 H 1 LIG1 0.0457 38 H -0.7318 2.0717 0.8327 H 1 LIG1 0.0641 39 H -2.9218 -1.3626 2.2309 H 1 LIG1 0.0621 40 H 0.6269 1.6411 7.5561 H 1 LIG1 0.0709 41 H 1.8763 2.1909 6.4279 H 1 LIG1 0.0709 42 H -4.3155 -1.3229 0.2265 H 1 LIG1 0.0655 43 H -2.4994 1.1793 -3.4046 H 1 LIG1 0.1442 44 H -0.8392 1.1613 -3.0275 H 1 LIG1 0.1442 45 H 2.7234 1.7493 8.5476 H 1 LIG1 0.0655 46 H -4.7511 -1.4600 -2.0704 H 1 LIG1 0.0660 47 H -5.8890 -0.3726 -1.2371 H 1 LIG1 0.0660 48 H -5.6320 -0.2325 -2.9719 H 1 LIG1 0.0660 49 H 2.9478 6.1139 10.9083 H 1 LIG1 0.0655 50 H 4.2721 2.0696 10.4192 H 1 LIG1 0.0619 51 H 4.3844 4.2533 11.6004 H 1 LIG1 0.0619 52 H 0.9069 7.1696 10.5465 H 1 LIG1 0.0694 53 H 2.1564 7.7161 9.4195 H 1 LIG1 0.0694 54 H 0.1398 9.1862 9.2852 H 1 LIG1 0.0262 55 H 0.3823 8.3383 7.7589 H 1 LIG1 0.0262 56 H -0.8630 7.7936 8.8821 H 1 LIG1 0.0262 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 15 1 5 2 17 1 6 2 20 1 7 3 18 1 8 3 23 1 9 6 21 1 10 6 27 1 11 7 13 1 12 7 32 1 13 7 9 1 14 8 43 1 15 8 44 1 16 9 10 1 17 9 12 1 18 9 29 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 14 ar 23 11 16 ar 24 12 33 1 25 12 34 1 26 12 35 1 27 13 17 1 28 13 36 1 29 13 37 1 30 14 15 ar 31 14 38 1 32 15 18 ar 33 16 19 ar 34 16 39 1 35 17 40 1 36 17 41 1 37 18 19 ar 38 19 42 1 39 20 21 ar 40 20 22 ar 41 21 24 ar 42 22 25 ar 43 22 45 1 44 23 46 1 45 23 47 1 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 26 ar 50 25 50 1 51 26 51 1 52 27 28 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 @MOLECULE TAMSULOSIN 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.2434 2.2341 -1.1788 S.O2 1 LIG1 0.0594 2 O 0.6242 3.9158 7.1101 O.3 1 LIG1 -0.4870 3 O -3.7499 0.6245 -1.4592 O.3 1 LIG1 -0.4932 4 O 0.0954 2.6525 -0.7349 O.2 1 LIG1 -0.1531 5 O -2.2658 3.2351 -1.5192 O.2 1 LIG1 -0.1531 6 O 0.7898 5.8246 8.9601 O.3 1 LIG1 -0.4886 7 N -1.0020 2.1990 4.2719 N.3 1 LIG1 -0.3100 8 N -1.0297 1.2240 -2.5546 N.3 1 LIG1 -0.2034 9 C -1.4243 0.8569 4.6665 C.3 1 LIG1 0.0089 10 C -1.0420 -0.1455 3.5532 C.3 1 LIG1 -0.0124 11 C -1.7721 0.0504 2.2314 C.ar 1 LIG1 -0.0438 12 C -2.9302 0.8415 4.9917 C.3 1 LIG1 -0.0494 13 C -0.8407 3.1240 5.3878 C.3 1 LIG1 0.0304 14 C -1.2567 0.9279 1.2571 C.ar 1 LIG1 -0.0285 15 C -1.9356 1.1059 0.0344 C.ar 1 LIG1 0.1466 16 C -2.9624 -0.6554 1.9647 C.ar 1 LIG1 -0.0550 17 C 0.4969 2.9122 6.1131 C.3 1 LIG1 0.1022 18 C -3.1346 0.4072 -0.2432 C.ar 1 LIG1 0.1463 19 C -3.6391 -0.4791 0.7424 C.ar 1 LIG1 -0.0177 20 C 1.7619 3.9311 7.8912 C.ar 1 LIG1 0.1620 21 C 1.8498 4.9450 8.8738 C.ar 1 LIG1 0.1619 22 C 2.8209 2.9975 7.7550 C.ar 1 LIG1 -0.0163 23 C -4.9647 -0.0580 -1.7331 C.3 1 LIG1 0.0789 24 C 2.9954 5.0118 9.7072 C.ar 1 LIG1 -0.0163 25 C 3.9522 3.0736 8.5872 C.ar 1 LIG1 -0.0581 26 C 4.0395 4.0804 9.5631 C.ar 1 LIG1 -0.0581 27 C 0.8410 6.8569 9.9349 C.3 1 LIG1 0.0870 28 C -0.4385 7.6901 9.8312 C.3 1 LIG1 -0.0307 29 H -0.8740 0.5583 5.5583 H 1 LIG1 0.0461 30 H -1.2353 -1.1598 3.9049 H 1 LIG1 0.0328 31 H 0.0328 -0.1029 3.3705 H 1 LIG1 0.0328 32 H -0.1357 2.1517 3.7547 H 1 LIG1 0.1223 33 H -3.1627 1.4388 5.8727 H 1 LIG1 0.0245 34 H -3.5256 1.2298 4.1647 H 1 LIG1 0.0245 35 H -3.2710 -0.1734 5.1972 H 1 LIG1 0.0245 36 H -0.8565 4.1342 4.9777 H 1 LIG1 0.0457 37 H -1.6771 3.0618 6.0830 H 1 LIG1 0.0457 38 H -0.3428 1.4676 1.4554 H 1 LIG1 0.0641 39 H -3.3654 -1.3343 2.7021 H 1 LIG1 0.0621 40 H 0.5313 1.9259 6.5768 H 1 LIG1 0.0709 41 H 1.3196 2.9861 5.3997 H 1 LIG1 0.0709 42 H -4.5482 -1.0394 0.5865 H 1 LIG1 0.0655 43 H -1.9212 0.8721 -2.9035 H 1 LIG1 0.1442 44 H -0.3460 0.4872 -2.3850 H 1 LIG1 0.1442 45 H 2.7906 2.2103 7.0175 H 1 LIG1 0.0655 46 H -4.8228 -1.1395 -1.7363 H 1 LIG1 0.0660 47 H -5.7409 0.2041 -1.0129 H 1 LIG1 0.0660 48 H -5.3226 0.2297 -2.7215 H 1 LIG1 0.0660 49 H 3.0988 5.7704 10.4677 H 1 LIG1 0.0655 50 H 4.7538 2.3581 8.4761 H 1 LIG1 0.0619 51 H 4.9081 4.1393 10.2024 H 1 LIG1 0.0619 52 H 0.9186 6.4314 10.9365 H 1 LIG1 0.0694 53 H 1.7078 7.4976 9.7659 H 1 LIG1 0.0694 54 H -0.4393 8.4963 10.5649 H 1 LIG1 0.0262 55 H -0.5346 8.1377 8.8417 H 1 LIG1 0.0262 56 H -1.3211 7.0750 10.0083 H 1 LIG1 0.0262 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 15 1 5 2 17 1 6 2 20 1 7 3 18 1 8 3 23 1 9 6 21 1 10 6 27 1 11 7 13 1 12 7 32 1 13 7 9 1 14 8 43 1 15 8 44 1 16 9 10 1 17 9 12 1 18 9 29 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 14 ar 23 11 16 ar 24 12 33 1 25 12 34 1 26 12 35 1 27 13 17 1 28 13 36 1 29 13 37 1 30 14 15 ar 31 14 38 1 32 15 18 ar 33 16 19 ar 34 16 39 1 35 17 40 1 36 17 41 1 37 18 19 ar 38 19 42 1 39 20 21 ar 40 20 22 ar 41 21 24 ar 42 22 25 ar 43 22 45 1 44 23 46 1 45 23 47 1 46 23 48 1 47 24 26 ar 48 24 49 1 49 25 26 ar 50 25 50 1 51 26 51 1 52 27 28 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 @MOLECULE SIBUTRAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9278 0.2881 -0.4715 C.3 1 LIG1 0.0113 2 C -0.1423 -0.6600 0.1904 C.3 1 LIG1 0.0197 3 C 0.2380 1.5106 -1.1026 C.ar 1 LIG1 -0.0396 4 N -1.2722 -1.0034 -0.7117 N.3 1 LIG1 -0.3046 5 C -0.6784 -0.0791 1.5411 C.3 1 LIG1 -0.0342 6 C 0.0051 1.5764 -2.4967 C.ar 1 LIG1 -0.0566 7 C -0.1487 2.6109 -0.3017 C.ar 1 LIG1 -0.0566 8 C -1.0197 3.7765 -2.2585 C.ar 1 LIG1 0.0410 9 C 2.1438 0.6896 0.4181 C.3 1 LIG1 -0.0419 10 C 2.0226 -0.4047 -1.3386 C.3 1 LIG1 -0.0419 11 C -0.7777 3.7335 -0.8734 C.ar 1 LIG1 -0.0431 12 C -0.6238 2.6981 -3.0704 C.ar 1 LIG1 -0.0431 13 CL -1.7901 5.1516 -2.9605 Cl 1 LIG1 -0.0835 14 C 2.9222 -0.5037 -0.1147 C.3 1 LIG1 -0.0514 15 C -0.7170 -1.0825 2.7178 C.3 1 LIG1 -0.0453 16 C -2.2929 -1.8418 -0.0799 C.3 1 LIG1 -0.0127 17 C -0.8529 -1.7623 -1.8877 C.3 1 LIG1 -0.0127 18 C 0.6910 -1.4336 3.2281 C.3 1 LIG1 -0.0626 19 C -1.5787 -0.5380 3.8671 C.3 1 LIG1 -0.0626 20 H 0.3515 -1.6031 0.4246 H 1 LIG1 0.0471 21 H -1.6587 0.3737 1.3883 H 1 LIG1 0.0283 22 H -0.0819 0.7614 1.8815 H 1 LIG1 0.0283 23 H 0.3117 0.7722 -3.1463 H 1 LIG1 0.0621 24 H 0.0398 2.6120 0.7601 H 1 LIG1 0.0621 25 H 2.6061 1.6295 0.1088 H 1 LIG1 0.0274 26 H 2.0091 0.6741 1.4977 H 1 LIG1 0.0274 27 H 1.7801 -1.3772 -1.7622 H 1 LIG1 0.0274 28 H 2.4592 0.2504 -2.0952 H 1 LIG1 0.0274 29 H -1.0703 4.5634 -0.2472 H 1 LIG1 0.0632 30 H -0.7983 2.7307 -4.1357 H 1 LIG1 0.0632 31 H 3.9796 -0.3166 -0.3037 H 1 LIG1 0.0266 32 H 2.7639 -1.4151 0.4635 H 1 LIG1 0.0266 33 H -1.1829 -2.0082 2.3832 H 1 LIG1 0.0296 34 H -3.0830 -2.0894 -0.7900 H 1 LIG1 0.0391 35 H -1.8660 -2.7776 0.2836 H 1 LIG1 0.0391 36 H -2.7889 -1.3440 0.7516 H 1 LIG1 0.0391 37 H -0.3239 -2.6735 -1.6048 H 1 LIG1 0.0391 38 H -1.7132 -2.0479 -2.4946 H 1 LIG1 0.0391 39 H -0.2121 -1.1822 -2.5430 H 1 LIG1 0.0391 40 H 0.6415 -2.1490 4.0495 H 1 LIG1 0.0232 41 H 1.3045 -1.8823 2.4478 H 1 LIG1 0.0232 42 H 1.2130 -0.5486 3.5933 H 1 LIG1 0.0232 43 H -1.6355 -1.2518 4.6894 H 1 LIG1 0.0232 44 H -1.1712 0.3932 4.2620 H 1 LIG1 0.0232 45 H -2.5986 -0.3409 3.5352 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 10 1 5 2 4 1 6 2 5 1 7 2 20 1 8 3 6 ar 9 3 7 ar 10 4 16 1 11 4 17 1 12 5 15 1 13 5 21 1 14 5 22 1 15 6 12 ar 16 6 23 1 17 7 11 ar 18 7 24 1 19 8 11 ar 20 8 13 1 21 8 12 ar 22 9 14 1 23 9 25 1 24 9 26 1 25 10 14 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 14 31 1 31 14 32 1 32 15 18 1 33 15 19 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE SIBUTRAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.0218 0.7251 -0.5167 C.3 1 LIG1 0.0113 2 C 0.1666 -0.4794 0.0024 C.3 1 LIG1 0.0197 3 C 0.0386 1.7757 -1.0487 C.ar 1 LIG1 -0.0396 4 N 0.9833 -1.7048 0.1317 N.3 1 LIG1 -0.3046 5 C -0.6749 -0.1350 1.2731 C.3 1 LIG1 -0.0342 6 C -0.5607 1.5926 -2.3154 C.ar 1 LIG1 -0.0566 7 C -0.2924 2.9262 -0.2951 C.ar 1 LIG1 -0.0566 8 C -1.7922 3.6825 -2.0645 C.ar 1 LIG1 0.0410 9 C 2.1448 1.2789 0.4004 C.3 1 LIG1 -0.0419 10 C 2.1601 0.4233 -1.5272 C.3 1 LIG1 -0.0419 11 C -1.2030 3.8742 -0.8006 C.ar 1 LIG1 -0.0431 12 C -1.4707 2.5404 -2.8217 C.ar 1 LIG1 -0.0431 13 CL -2.9084 4.8437 -2.6830 Cl 1 LIG1 -0.0835 14 C 3.1870 0.4967 -0.3980 C.3 1 LIG1 -0.0514 15 C -1.8450 -1.0868 1.6144 C.3 1 LIG1 -0.0453 16 C 1.5206 -2.0210 1.4525 C.3 1 LIG1 -0.0127 17 C 0.3521 -2.8805 -0.4562 C.3 1 LIG1 -0.0127 18 C -2.4719 -0.6993 2.9626 C.3 1 LIG1 -0.0626 19 C -2.9234 -1.1154 0.5173 C.3 1 LIG1 -0.0626 20 H -0.5445 -0.6875 -0.7960 H 1 LIG1 0.0471 21 H -0.0216 -0.0276 2.1386 H 1 LIG1 0.0283 22 H -1.1187 0.8512 1.1552 H 1 LIG1 0.0283 23 H -0.3242 0.7186 -2.9046 H 1 LIG1 0.0621 24 H 0.1391 3.0857 0.6818 H 1 LIG1 0.0621 25 H 2.3134 2.3510 0.2890 H 1 LIG1 0.0274 26 H 2.0701 1.0101 1.4531 H 1 LIG1 0.0274 27 H 2.0965 -0.5401 -2.0336 H 1 LIG1 0.0274 28 H 2.3158 1.2275 -2.2487 H 1 LIG1 0.0274 29 H -1.4506 4.7476 -0.2154 H 1 LIG1 0.0632 30 H -1.9222 2.3891 -3.7912 H 1 LIG1 0.0632 31 H 4.0872 1.0612 -0.6422 H 1 LIG1 0.0266 32 H 3.4293 -0.4753 0.0308 H 1 LIG1 0.0266 33 H -1.4611 -2.0977 1.7348 H 1 LIG1 0.0296 34 H 2.2375 -2.8391 1.3780 H 1 LIG1 0.0391 35 H 2.0460 -1.1715 1.8850 H 1 LIG1 0.0391 36 H 0.7400 -2.3298 2.1471 H 1 LIG1 0.0391 37 H 1.0430 -3.7242 -0.4544 H 1 LIG1 0.0391 38 H -0.5437 -3.1795 0.0855 H 1 LIG1 0.0391 39 H 0.0759 -2.6905 -1.4939 H 1 LIG1 0.0391 40 H -3.2723 -1.3869 3.2374 H 1 LIG1 0.0232 41 H -1.7318 -0.7243 3.7630 H 1 LIG1 0.0232 42 H -2.8936 0.3059 2.9304 H 1 LIG1 0.0232 43 H -3.7627 -1.7465 0.8110 H 1 LIG1 0.0232 44 H -3.3141 -0.1169 0.3187 H 1 LIG1 0.0232 45 H -2.5392 -1.5166 -0.4197 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 10 1 5 2 4 1 6 2 5 1 7 2 20 1 8 3 6 ar 9 3 7 ar 10 4 16 1 11 4 17 1 12 5 15 1 13 5 21 1 14 5 22 1 15 6 12 ar 16 6 23 1 17 7 11 ar 18 7 24 1 19 8 11 ar 20 8 13 1 21 8 12 ar 22 9 14 1 23 9 25 1 24 9 26 1 25 10 14 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 14 31 1 31 14 32 1 32 15 18 1 33 15 19 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE FEXOFENADINE 76 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5965 1.0002 0.9196 C.3 1 LIG1 0.1187 2 C -5.9759 -7.6287 -9.2167 C.3 1 LIG1 0.0868 3 C -7.4305 -8.1541 -9.1258 C.2 1 LIG1 0.3148 4 N -1.3398 -1.5317 -2.1947 N.3 1 LIG1 -0.3023 5 C -5.6192 -6.9048 -7.8971 C.ar 1 LIG1 -0.0311 6 C 0.2755 -0.1104 -0.1482 C.3 1 LIG1 -0.0014 7 C -4.9991 -5.5295 -5.4760 C.ar 1 LIG1 -0.0191 8 O -8.1086 -8.1317 -8.0993 O.2 1 LIG1 -0.2500 9 C 1.9066 1.7794 0.6629 C.ar 1 LIG1 -0.0115 10 C -0.6023 1.9656 1.0578 C.ar 1 LIG1 -0.0115 11 C -4.7032 -7.4500 -6.9627 C.ar 1 LIG1 -0.0572 12 C -6.2191 -5.6586 -7.5889 C.ar 1 LIG1 -0.0572 13 C -4.3957 -6.7697 -5.7688 C.ar 1 LIG1 -0.0558 14 C -5.9129 -4.9779 -6.3954 C.ar 1 LIG1 -0.0558 15 C -0.9642 -0.9755 0.1846 C.3 1 LIG1 -0.0341 16 C 0.0672 0.3989 -1.5947 C.3 1 LIG1 -0.0341 17 C -1.1599 -2.0958 -0.8532 C.3 1 LIG1 -0.0008 18 C -0.1437 -0.7734 -2.5670 C.3 1 LIG1 -0.0008 19 O 0.8031 0.2726 2.1182 O.3 1 LIG1 -0.3790 20 C -4.6658 -4.7873 -4.1904 C.3 1 LIG1 0.0802 21 O -7.8657 -8.6712 -10.3122 O.3 1 LIG1 -0.4800 22 H -5.3905 -3.9812 -4.0679 H 1 LIG1 0.0643 23 C -1.5574 -2.5851 -3.1862 C.3 1 LIG1 -0.0010 24 O -4.7842 -5.6197 -3.0537 O.3 1 LIG1 -0.3872 25 C -5.8443 -6.6462 -10.4068 C.3 1 LIG1 -0.0456 26 C -5.0483 -8.8352 -9.5049 C.3 1 LIG1 -0.0456 27 C -2.9630 -3.2046 -3.0835 C.3 1 LIG1 -0.0376 28 C -3.2510 -4.1797 -4.2373 C.3 1 LIG1 -0.0215 29 C -1.5597 1.8084 2.0913 C.ar 1 LIG1 -0.0555 30 C -0.7738 3.0330 0.1425 C.ar 1 LIG1 -0.0555 31 C 2.1614 2.9688 1.3905 C.ar 1 LIG1 -0.0555 32 C 2.9164 1.3107 -0.2157 C.ar 1 LIG1 -0.0555 33 C -2.6509 2.6915 2.2043 C.ar 1 LIG1 -0.0614 34 C 3.3553 3.6927 1.2105 C.ar 1 LIG1 -0.0614 35 C 4.1115 2.0336 -0.3974 C.ar 1 LIG1 -0.0614 36 C -1.8640 3.9166 0.2550 C.ar 1 LIG1 -0.0614 37 C -2.8041 3.7466 1.2869 C.ar 1 LIG1 -0.0617 38 C 4.3303 3.2285 0.3105 C.ar 1 LIG1 -0.0617 39 H 1.1181 -0.8030 -0.1625 H 1 LIG1 0.0336 40 H -4.2162 -8.3967 -7.1348 H 1 LIG1 0.0621 41 H -6.9345 -5.2137 -8.2637 H 1 LIG1 0.0621 42 H -3.6903 -7.2069 -5.0777 H 1 LIG1 0.0621 43 H -6.3872 -4.0296 -6.1894 H 1 LIG1 0.0621 44 H -0.8679 -1.4333 1.1688 H 1 LIG1 0.0281 45 H -1.8640 -0.3601 0.2182 H 1 LIG1 0.0281 46 H -0.8056 1.0490 -1.6502 H 1 LIG1 0.0281 47 H 0.9096 0.9967 -1.9368 H 1 LIG1 0.0281 48 H -2.0342 -2.6787 -0.5671 H 1 LIG1 0.0427 49 H -0.3064 -2.7756 -0.8415 H 1 LIG1 0.0427 50 H 0.7327 -1.4238 -2.5785 H 1 LIG1 0.0427 51 H -0.2620 -0.3782 -3.5768 H 1 LIG1 0.0427 52 H 0.0367 -0.2544 2.2809 H 1 LIG1 0.2111 53 H -8.7489 -9.0010 -10.2529 H 1 LIG1 0.2951 54 H -1.4579 -2.1511 -4.1823 H 1 LIG1 0.0426 55 H -0.7868 -3.3533 -3.1032 H 1 LIG1 0.0426 56 H -4.1499 -6.3160 -3.1243 H 1 LIG1 0.2102 57 H -5.9779 -7.1488 -11.3656 H 1 LIG1 0.0243 58 H -6.5789 -5.8419 -10.3695 H 1 LIG1 0.0243 59 H -4.8554 -6.1868 -10.4243 H 1 LIG1 0.0243 60 H -5.2661 -9.2904 -10.4720 H 1 LIG1 0.0243 61 H -4.0005 -8.5334 -9.5292 H 1 LIG1 0.0243 62 H -5.1552 -9.6223 -8.7572 H 1 LIG1 0.0243 63 H -3.0772 -3.7329 -2.1377 H 1 LIG1 0.0278 64 H -3.7107 -2.4103 -3.0884 H 1 LIG1 0.0278 65 H -3.1368 -3.6364 -5.1765 H 1 LIG1 0.0294 66 H -2.5017 -4.9724 -4.2530 H 1 LIG1 0.0294 67 H -1.4771 1.0072 2.8099 H 1 LIG1 0.0621 68 H -0.0632 3.1814 -0.6574 H 1 LIG1 0.0621 69 H 1.4358 3.3372 2.1008 H 1 LIG1 0.0621 70 H 2.8045 0.3904 -0.7657 H 1 LIG1 0.0621 71 H -3.3725 2.5578 2.9967 H 1 LIG1 0.0618 72 H 3.5245 4.6018 1.7686 H 1 LIG1 0.0618 73 H 4.8653 1.6654 -1.0776 H 1 LIG1 0.0618 74 H -1.9783 4.7253 -0.4518 H 1 LIG1 0.0618 75 H -3.6413 4.4234 1.3742 H 1 LIG1 0.0618 76 H 5.2481 3.7809 0.1724 H 1 LIG1 0.0618 @BOND 1 1 6 1 2 1 9 1 3 1 10 1 4 1 19 1 5 2 5 1 6 2 3 1 7 2 25 1 8 2 26 1 9 3 8 2 10 3 21 1 11 4 18 1 12 4 23 1 13 4 17 1 14 5 12 ar 15 5 11 ar 16 6 15 1 17 6 16 1 18 6 39 1 19 7 20 1 20 7 13 ar 21 7 14 ar 22 9 31 ar 23 9 32 ar 24 10 29 ar 25 10 30 ar 26 11 13 ar 27 11 40 1 28 12 14 ar 29 12 41 1 30 13 42 1 31 14 43 1 32 15 17 1 33 15 44 1 34 15 45 1 35 16 18 1 36 16 46 1 37 16 47 1 38 17 48 1 39 17 49 1 40 18 50 1 41 18 51 1 42 19 52 1 43 20 28 1 44 20 24 1 45 20 22 1 46 21 53 1 47 23 27 1 48 23 54 1 49 23 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 28 1 58 27 63 1 59 27 64 1 60 28 65 1 61 28 66 1 62 29 33 ar 63 29 67 1 64 30 36 ar 65 30 68 1 66 31 34 ar 67 31 69 1 68 32 35 ar 69 32 70 1 70 33 37 ar 71 33 71 1 72 34 38 ar 73 34 72 1 74 35 38 ar 75 35 73 1 76 36 37 ar 77 36 74 1 78 37 75 1 79 38 76 1 @MOLECULE FEXOFENADINE 76 79 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7582 0.8067 0.8839 C.3 1 LIG1 0.1187 2 C -5.7486 -8.0425 -9.0101 C.3 1 LIG1 0.0868 3 C -7.2685 -8.1536 -9.2888 C.2 1 LIG1 0.3148 4 N -1.4945 -1.2421 -2.3697 N.3 1 LIG1 -0.3023 5 C -5.5256 -7.0926 -7.8099 C.ar 1 LIG1 -0.0311 6 C 0.3338 -0.1142 -0.3197 C.3 1 LIG1 -0.0014 7 C -5.1326 -5.2989 -5.6268 C.ar 1 LIG1 -0.0191 8 O -8.1397 -7.6866 -8.5561 O.2 1 LIG1 -0.2500 9 C 1.9929 1.6952 0.6092 C.ar 1 LIG1 -0.0115 10 C -0.4438 1.6593 1.3489 C.ar 1 LIG1 -0.0115 11 C -5.0938 -7.5655 -6.5451 C.ar 1 LIG1 -0.0572 12 C -5.7595 -5.7025 -7.9542 C.ar 1 LIG1 -0.0572 13 C -4.8976 -6.6790 -5.4687 C.ar 1 LIG1 -0.0558 14 C -5.5641 -4.8158 -6.8787 C.ar 1 LIG1 -0.0558 15 C -0.8191 -1.0951 0.0038 C.3 1 LIG1 -0.0341 16 C -0.0855 0.6300 -1.6103 C.3 1 LIG1 -0.0341 17 C -1.1151 -2.0234 -1.1883 C.3 1 LIG1 -0.0008 18 C -0.3862 -0.3620 -2.7460 C.3 1 LIG1 -0.0008 19 O 1.1518 -0.1083 1.8921 O.3 1 LIG1 -0.3790 20 C -4.9091 -4.3474 -4.4606 C.3 1 LIG1 0.0802 21 O -7.5321 -8.8550 -10.4304 O.3 1 LIG1 -0.4800 22 H -4.8886 -4.9376 -3.5434 H 1 LIG1 0.0643 23 C -1.8088 -2.1143 -3.5012 C.3 1 LIG1 -0.0010 24 O -5.9619 -3.4127 -4.3266 O.3 1 LIG1 -0.3872 25 C -5.0228 -7.4880 -10.2609 C.3 1 LIG1 -0.0456 26 C -5.2039 -9.4692 -8.7508 C.3 1 LIG1 -0.0456 27 C -3.1692 -2.8159 -3.3372 C.3 1 LIG1 -0.0376 28 C -3.5741 -3.5925 -4.6012 C.3 1 LIG1 -0.0215 29 C -1.2446 1.2654 2.4504 C.ar 1 LIG1 -0.0555 30 C -0.7768 2.8594 0.6740 C.ar 1 LIG1 -0.0555 31 C 2.3013 2.7516 1.5025 C.ar 1 LIG1 -0.0555 32 C 2.8907 1.4485 -0.4605 C.ar 1 LIG1 -0.0555 33 C -2.3407 2.0480 2.8618 C.ar 1 LIG1 -0.0614 34 C 3.4335 3.5653 1.3072 C.ar 1 LIG1 -0.0614 35 C 4.0239 2.2614 -0.6577 C.ar 1 LIG1 -0.0614 36 C -1.8721 3.6426 1.0849 C.ar 1 LIG1 -0.0614 37 C -2.6555 3.2374 2.1801 C.ar 1 LIG1 -0.0617 38 C 4.2938 3.3246 0.2218 C.ar 1 LIG1 -0.0617 39 H 1.1899 -0.7430 -0.5675 H 1 LIG1 0.0336 40 H -4.9035 -8.6121 -6.3678 H 1 LIG1 0.0621 41 H -6.1045 -5.2998 -8.8943 H 1 LIG1 0.0621 42 H -4.5643 -7.0671 -4.5173 H 1 LIG1 0.0621 43 H -5.7495 -3.7608 -7.0182 H 1 LIG1 0.0621 44 H -0.5748 -1.7133 0.8672 H 1 LIG1 0.0281 45 H -1.7266 -0.5487 0.2635 H 1 LIG1 0.0281 46 H -0.9792 1.2281 -1.4347 H 1 LIG1 0.0281 47 H 0.6822 1.3266 -1.9415 H 1 LIG1 0.0281 48 H -1.9218 -2.6980 -0.9054 H 1 LIG1 0.0427 49 H -0.2448 -2.6433 -1.4100 H 1 LIG1 0.0427 50 H 0.5021 -0.9483 -2.9876 H 1 LIG1 0.0427 51 H -0.6535 0.1982 -3.6429 H 1 LIG1 0.0427 52 H 0.4337 -0.7001 2.0522 H 1 LIG1 0.2111 53 H -8.4593 -8.9313 -10.5937 H 1 LIG1 0.2951 54 H -1.8562 -1.5075 -4.4067 H 1 LIG1 0.0426 55 H -1.0108 -2.8423 -3.6560 H 1 LIG1 0.0426 56 H -5.7906 -2.8740 -3.5695 H 1 LIG1 0.2102 57 H -5.0621 -8.1873 -11.0971 H 1 LIG1 0.0243 58 H -5.4540 -6.5516 -10.6150 H 1 LIG1 0.0243 59 H -3.9687 -7.3047 -10.0497 H 1 LIG1 0.0243 60 H -5.3032 -10.1057 -9.6311 H 1 LIG1 0.0243 61 H -4.1436 -9.4490 -8.4962 H 1 LIG1 0.0243 62 H -5.7358 -9.9702 -7.9407 H 1 LIG1 0.0243 63 H -3.1438 -3.5078 -2.4959 H 1 LIG1 0.0278 64 H -3.9306 -2.0702 -3.1054 H 1 LIG1 0.0278 65 H -3.6152 -2.9196 -5.4591 H 1 LIG1 0.0294 66 H -2.7862 -4.3146 -4.8205 H 1 LIG1 0.0294 67 H -1.0360 0.3564 2.9937 H 1 LIG1 0.0621 68 H -0.1880 3.1888 -0.1696 H 1 LIG1 0.0621 69 H 1.6660 2.9462 2.3541 H 1 LIG1 0.0621 70 H 2.7383 0.6337 -1.1497 H 1 LIG1 0.0621 71 H -2.9419 1.7338 3.7023 H 1 LIG1 0.0618 72 H 3.6443 4.3708 1.9952 H 1 LIG1 0.0618 73 H 4.6914 2.0634 -1.4834 H 1 LIG1 0.0618 74 H -2.1106 4.5550 0.5585 H 1 LIG1 0.0618 75 H -3.4964 3.8370 2.4963 H 1 LIG1 0.0618 76 H 5.1643 3.9459 0.0712 H 1 LIG1 0.0618 @BOND 1 1 6 1 2 1 9 1 3 1 10 1 4 1 19 1 5 2 5 1 6 2 3 1 7 2 25 1 8 2 26 1 9 3 8 2 10 3 21 1 11 4 18 1 12 4 23 1 13 4 17 1 14 5 12 ar 15 5 11 ar 16 6 15 1 17 6 16 1 18 6 39 1 19 7 20 1 20 7 13 ar 21 7 14 ar 22 9 31 ar 23 9 32 ar 24 10 29 ar 25 10 30 ar 26 11 13 ar 27 11 40 1 28 12 14 ar 29 12 41 1 30 13 42 1 31 14 43 1 32 15 17 1 33 15 44 1 34 15 45 1 35 16 18 1 36 16 46 1 37 16 47 1 38 17 48 1 39 17 49 1 40 18 50 1 41 18 51 1 42 19 52 1 43 20 28 1 44 20 24 1 45 20 22 1 46 21 53 1 47 23 27 1 48 23 54 1 49 23 55 1 50 24 56 1 51 25 57 1 52 25 58 1 53 25 59 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 28 1 58 27 63 1 59 27 64 1 60 28 65 1 61 28 66 1 62 29 33 ar 63 29 67 1 64 30 36 ar 65 30 68 1 66 31 34 ar 67 31 69 1 68 32 35 ar 69 32 70 1 70 33 37 ar 71 33 71 1 72 34 38 ar 73 34 72 1 74 35 38 ar 75 35 73 1 76 36 37 ar 77 36 74 1 78 37 75 1 79 38 76 1 @MOLECULE SIBUTRAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6971 1.6533 0.2673 C.3 1 LIG1 0.0113 2 C 0.9876 0.1522 0.6046 C.3 1 LIG1 0.0197 3 C 1.5487 2.0097 -0.9579 C.ar 1 LIG1 -0.0396 4 N 0.5781 -0.1795 1.9858 N.3 1 LIG1 -0.3046 5 C 0.4480 -0.8377 -0.4772 C.3 1 LIG1 -0.0342 6 C 2.9300 2.2626 -0.7982 C.ar 1 LIG1 -0.0566 7 C 0.9849 2.0836 -2.2532 C.ar 1 LIG1 -0.0566 8 C 3.1616 2.6579 -3.1935 C.ar 1 LIG1 0.0410 9 C -0.7820 2.1188 0.1992 C.3 1 LIG1 -0.0419 10 C 0.8474 2.6945 1.4081 C.3 1 LIG1 -0.0419 11 C 1.7874 2.4059 -3.3647 C.ar 1 LIG1 -0.0431 12 C 3.7328 2.5855 -1.9091 C.ar 1 LIG1 -0.0431 13 CL 4.1445 3.0517 -4.5557 Cl 1 LIG1 -0.0835 14 C -0.6675 2.6997 1.6081 C.3 1 LIG1 -0.0514 15 C 1.0296 -2.2706 -0.4643 C.3 1 LIG1 -0.0453 16 C -0.7330 -0.7959 2.1710 C.3 1 LIG1 -0.0127 17 C 1.5963 -0.9158 2.7256 C.3 1 LIG1 -0.0127 18 C 0.2934 -3.1543 -1.4830 C.3 1 LIG1 -0.0626 19 C 2.5437 -2.2968 -0.7367 C.3 1 LIG1 -0.0626 20 H 2.0731 0.0640 0.5946 H 1 LIG1 0.0471 21 H -0.6402 -0.8804 -0.4380 H 1 LIG1 0.0283 22 H 0.6596 -0.4400 -1.4674 H 1 LIG1 0.0283 23 H 3.3804 2.2072 0.1821 H 1 LIG1 0.0621 24 H -0.0646 1.8819 -2.4077 H 1 LIG1 0.0621 25 H -0.9578 2.9174 -0.5231 H 1 LIG1 0.0274 26 H -1.5211 1.3275 0.0830 H 1 LIG1 0.0274 27 H 1.4275 2.3665 2.2711 H 1 LIG1 0.0274 28 H 1.1976 3.6667 1.0565 H 1 LIG1 0.0274 29 H 1.3469 2.4568 -4.3496 H 1 LIG1 0.0632 30 H 4.7872 2.7765 -1.7741 H 1 LIG1 0.0632 31 H -1.1041 3.6918 1.7254 H 1 LIG1 0.0266 32 H -1.0032 2.0205 2.3912 H 1 LIG1 0.0266 33 H 0.8559 -2.7190 0.5116 H 1 LIG1 0.0296 34 H -0.7597 -1.8182 1.7951 H 1 LIG1 0.0391 35 H -1.5164 -0.2281 1.6725 H 1 LIG1 0.0391 36 H -0.9838 -0.8284 3.2316 H 1 LIG1 0.0391 37 H 1.3051 -1.0212 3.7712 H 1 LIG1 0.0391 38 H 1.7573 -1.9133 2.3202 H 1 LIG1 0.0391 39 H 2.5471 -0.3822 2.7066 H 1 LIG1 0.0391 40 H 0.6644 -4.1793 -1.4567 H 1 LIG1 0.0232 41 H -0.7762 -3.1895 -1.2738 H 1 LIG1 0.0232 42 H 0.4217 -2.7804 -2.4994 H 1 LIG1 0.0232 43 H 2.9149 -3.3210 -0.7815 H 1 LIG1 0.0232 44 H 2.7846 -1.8159 -1.6854 H 1 LIG1 0.0232 45 H 3.1063 -1.7908 0.0469 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 10 1 5 2 4 1 6 2 5 1 7 2 20 1 8 3 6 ar 9 3 7 ar 10 4 16 1 11 4 17 1 12 5 15 1 13 5 21 1 14 5 22 1 15 6 12 ar 16 6 23 1 17 7 11 ar 18 7 24 1 19 8 11 ar 20 8 13 1 21 8 12 ar 22 9 14 1 23 9 25 1 24 9 26 1 25 10 14 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 14 31 1 31 14 32 1 32 15 18 1 33 15 19 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE SIBUTRAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1359 1.2473 0.7511 C.3 1 LIG1 0.0113 2 C 1.1950 -0.3076 0.5043 C.3 1 LIG1 0.0197 3 C 1.5173 2.0050 -0.5331 C.ar 1 LIG1 -0.0396 4 N 2.4684 -0.7646 -0.1106 N.3 1 LIG1 -0.3046 5 C -0.0276 -0.8109 -0.3329 C.3 1 LIG1 -0.0342 6 C 2.8110 2.5536 -0.6980 C.ar 1 LIG1 -0.0566 7 C 0.5673 2.1963 -1.5639 C.ar 1 LIG1 -0.0566 8 C 2.2051 3.4146 -2.8979 C.ar 1 LIG1 0.0410 9 C -0.1726 1.7982 1.3958 C.3 1 LIG1 -0.0419 10 C 1.7876 1.7628 2.0702 C.3 1 LIG1 -0.0419 11 C 0.9091 2.8910 -2.7400 C.ar 1 LIG1 -0.0431 12 C 3.1549 3.2486 -1.8735 C.ar 1 LIG1 -0.0431 13 CL 2.6253 4.2663 -4.3384 Cl 1 LIG1 -0.0835 14 C 0.4450 1.6374 2.7765 C.3 1 LIG1 -0.0514 15 C -0.7357 -2.0663 0.2288 C.3 1 LIG1 -0.0453 16 C 2.5028 -2.2019 -0.3880 C.3 1 LIG1 -0.0127 17 C 3.6307 -0.5295 0.7430 C.3 1 LIG1 -0.0127 18 C -1.5215 -1.7628 1.5159 C.3 1 LIG1 -0.0626 19 C -1.6639 -2.6842 -0.8277 C.3 1 LIG1 -0.0626 20 H 1.1380 -0.7989 1.4757 H 1 LIG1 0.0471 21 H -0.7942 -0.0477 -0.4227 H 1 LIG1 0.0283 22 H 0.2710 -0.9685 -1.3699 H 1 LIG1 0.0283 23 H 3.5550 2.4562 0.0764 H 1 LIG1 0.0621 24 H -0.4384 1.8204 -1.4624 H 1 LIG1 0.0621 25 H -0.3505 2.8509 1.1655 H 1 LIG1 0.0274 26 H -1.0863 1.2236 1.2583 H 1 LIG1 0.0274 27 H 2.5591 1.1412 2.5199 H 1 LIG1 0.0274 28 H 2.1091 2.8050 2.0197 H 1 LIG1 0.0274 29 H 0.1731 3.0247 -3.5191 H 1 LIG1 0.0632 30 H 4.1482 3.6575 -1.9856 H 1 LIG1 0.0632 31 H 0.2172 2.4394 3.4791 H 1 LIG1 0.0266 32 H 0.2778 0.6512 3.2117 H 1 LIG1 0.0266 33 H 0.0121 -2.8193 0.4732 H 1 LIG1 0.0296 34 H 3.4664 -2.4908 -0.8100 H 1 LIG1 0.0391 35 H 2.3495 -2.7837 0.5219 H 1 LIG1 0.0391 36 H 1.7570 -2.5058 -1.1204 H 1 LIG1 0.0391 37 H 3.5087 -1.0011 1.7192 H 1 LIG1 0.0391 38 H 4.5369 -0.9305 0.2870 H 1 LIG1 0.0391 39 H 3.8218 0.5276 0.8934 H 1 LIG1 0.0391 40 H -2.0037 -2.6620 1.9003 H 1 LIG1 0.0232 41 H -0.8744 -1.3828 2.3055 H 1 LIG1 0.0232 42 H -2.3010 -1.0210 1.3395 H 1 LIG1 0.0232 43 H -2.1452 -3.5868 -0.4500 H 1 LIG1 0.0232 44 H -2.4488 -1.9870 -1.1229 H 1 LIG1 0.0232 45 H -1.1098 -2.9611 -1.7251 H 1 LIG1 0.0232 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 10 1 5 2 4 1 6 2 5 1 7 2 20 1 8 3 6 ar 9 3 7 ar 10 4 16 1 11 4 17 1 12 5 15 1 13 5 21 1 14 5 22 1 15 6 12 ar 16 6 23 1 17 7 11 ar 18 7 24 1 19 8 11 ar 20 8 13 1 21 8 12 ar 22 9 14 1 23 9 25 1 24 9 26 1 25 10 14 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 14 31 1 31 14 32 1 32 15 18 1 33 15 19 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE LEVOFLOXACIN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.7584 -3.3524 2.5162 F 1 LIG1 -0.2034 2 O -0.4932 0.9914 0.4004 O.3 1 LIG1 -0.4859 3 O 2.7069 -3.9912 -1.1556 O.2 1 LIG1 -0.2863 4 O 4.1208 -1.3329 -4.2329 O.3 1 LIG1 -0.4770 5 O 4.1764 -3.4752 -3.5288 O.2 1 LIG1 -0.2449 6 N -1.6086 -0.7187 2.4182 N.pl3 1 LIG1 -0.3224 7 N 1.5614 -0.0770 -1.2888 N.ar 1 LIG1 -0.3367 8 N -3.9733 0.8366 2.7913 N.3 1 LIG1 -0.3024 9 C -2.9148 -1.3644 2.4666 C.3 1 LIG1 0.0252 10 C -1.5332 0.5840 3.0707 C.3 1 LIG1 0.0252 11 C 1.3869 1.3604 -1.0215 C.3 1 LIG1 0.0658 12 C -0.6369 -1.1743 1.5037 C.ar 1 LIG1 0.1098 13 C 0.9113 -0.9062 -0.3153 C.ar 1 LIG1 0.0974 14 C -0.0745 -0.3141 0.5214 C.ar 1 LIG1 0.1684 15 C -4.0062 -0.3877 1.9864 C.3 1 LIG1 0.0144 16 C -2.6814 1.5000 2.5946 C.3 1 LIG1 0.0144 17 C -0.0957 1.6511 -0.7849 C.3 1 LIG1 0.1101 18 C 1.3387 -2.2539 -0.2993 C.ar 1 LIG1 0.0524 19 C -0.2330 -2.5300 1.5753 C.ar 1 LIG1 0.1487 20 C 2.4207 -0.6109 -2.2503 C.ar 1 LIG1 0.0233 21 C 0.7253 -3.0524 0.6882 C.ar 1 LIG1 -0.0116 22 C 1.9456 2.2963 -2.1112 C.3 1 LIG1 -0.0410 23 C 2.3393 -2.8188 -1.2481 C.ar 1 LIG1 0.2036 24 C -5.0438 1.7262 2.3646 C.3 1 LIG1 -0.0126 25 C 2.8400 -1.8985 -2.3056 C.ar 1 LIG1 0.1220 26 C 3.7521 -2.3312 -3.3752 C.2 1 LIG1 0.3420 27 H -2.9326 -2.2610 1.8466 H 1 LIG1 0.0476 28 H -3.1141 -1.6822 3.4906 H 1 LIG1 0.0476 29 H -1.6099 0.4296 4.1475 H 1 LIG1 0.0476 30 H -0.5650 1.0546 2.8990 H 1 LIG1 0.0476 31 H 1.9304 1.5860 -0.1025 H 1 LIG1 0.0559 32 H -4.9839 -0.8618 2.0799 H 1 LIG1 0.0442 33 H -3.8635 -0.1509 0.9305 H 1 LIG1 0.0442 34 H -2.5565 1.7639 1.5440 H 1 LIG1 0.0442 35 H -2.6592 2.4321 3.1603 H 1 LIG1 0.0442 36 H -0.7087 1.3238 -1.6263 H 1 LIG1 0.0717 37 H -0.2685 2.7193 -0.6517 H 1 LIG1 0.0717 38 H 2.7236 0.1069 -2.9944 H 1 LIG1 0.0819 39 H 0.9929 -4.0953 0.7799 H 1 LIG1 0.0654 40 H 1.7633 3.3405 -1.8559 H 1 LIG1 0.0251 41 H 3.0246 2.1851 -2.2216 H 1 LIG1 0.0251 42 H 1.4781 2.1102 -3.0788 H 1 LIG1 0.0251 43 H -5.0354 2.6441 2.9534 H 1 LIG1 0.0391 44 H -4.9449 1.9944 1.3117 H 1 LIG1 0.0391 45 H -6.0150 1.2508 2.5063 H 1 LIG1 0.0391 46 H 4.7066 -1.6428 -4.9062 H 1 LIG1 0.2954 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 1 6 4 46 1 7 5 26 2 8 6 9 1 9 6 10 1 10 6 12 1 11 7 11 1 12 7 13 ar 13 7 20 ar 14 8 15 1 15 8 16 1 16 8 24 1 17 9 15 1 18 9 27 1 19 9 28 1 20 10 16 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 22 1 25 11 31 1 26 12 14 ar 27 12 19 ar 28 13 14 ar 29 13 18 ar 30 15 32 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 18 21 ar 37 18 23 ar 38 19 21 ar 39 20 25 ar 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 25 ar 46 24 43 1 47 24 44 1 48 24 45 1 49 25 26 1 @MOLECULE LEVOFLOXACIN 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.1102 -2.5956 1.4277 F 1 LIG1 -0.2034 2 O 0.5097 1.4249 0.7736 O.3 1 LIG1 -0.4859 3 O 1.2439 -3.9037 -2.1536 O.2 1 LIG1 -0.2863 4 O 4.5408 -1.7555 -3.9011 O.3 1 LIG1 -0.4770 5 O 3.5716 -3.7885 -3.7744 O.2 1 LIG1 -0.2449 6 N -1.5899 0.1361 2.0897 N.pl3 1 LIG1 -0.3224 7 N 1.9339 0.0240 -1.2874 N.ar 1 LIG1 -0.3367 8 N -4.2654 0.5819 3.0010 N.3 1 LIG1 -0.3024 9 C -2.0660 -0.4941 3.3172 C.3 1 LIG1 0.0252 10 C -2.3200 1.3362 1.6946 C.3 1 LIG1 0.0252 11 C 1.8563 1.4921 -1.1990 C.3 1 LIG1 0.0658 12 C -0.8412 -0.5629 1.1188 C.ar 1 LIG1 0.1098 13 C 0.9046 -0.6323 -0.5348 C.ar 1 LIG1 0.0974 14 C 0.2079 0.1207 0.4482 C.ar 1 LIG1 0.1684 15 C -3.5973 -0.6921 3.2790 C.3 1 LIG1 0.0144 16 C -3.8365 1.0622 1.6852 C.3 1 LIG1 0.0144 17 C 1.7413 1.9040 0.2700 C.3 1 LIG1 0.1101 18 C 0.6937 -1.9894 -0.8669 C.ar 1 LIG1 0.0524 19 C -1.1089 -1.9227 0.8131 C.ar 1 LIG1 0.1487 20 C 2.7684 -0.6809 -2.1561 C.ar 1 LIG1 0.0233 21 C -0.3499 -2.6118 -0.1510 C.ar 1 LIG1 -0.0116 22 C 3.0202 2.2448 -1.8732 C.3 1 LIG1 -0.0410 23 C 1.5038 -2.7325 -1.8727 C.ar 1 LIG1 0.2036 24 C -5.7075 0.3818 2.9982 C.3 1 LIG1 -0.0126 25 C 2.6370 -1.9883 -2.4884 C.ar 1 LIG1 0.1220 26 C 3.5880 -2.6104 -3.4220 C.2 1 LIG1 0.3420 27 H -1.5567 -1.4413 3.4953 H 1 LIG1 0.0476 28 H -1.8022 0.1534 4.1541 H 1 LIG1 0.0476 29 H -2.0843 2.1383 2.3949 H 1 LIG1 0.0476 30 H -2.0109 1.6783 0.7068 H 1 LIG1 0.0476 31 H 0.9431 1.7981 -1.7120 H 1 LIG1 0.0559 32 H -3.9360 -1.0799 4.2404 H 1 LIG1 0.0442 33 H -3.8762 -1.4284 2.5248 H 1 LIG1 0.0442 34 H -4.0847 0.3307 0.9141 H 1 LIG1 0.0442 35 H -4.3694 1.9814 1.4392 H 1 LIG1 0.0442 36 H 1.7498 2.9894 0.3730 H 1 LIG1 0.0717 37 H 2.5710 1.5141 0.8619 H 1 LIG1 0.0717 38 H 3.5771 -0.0845 -2.5448 H 1 LIG1 0.0819 39 H -0.5878 -3.6483 -0.3423 H 1 LIG1 0.0654 40 H 2.9074 3.3223 -1.7509 H 1 LIG1 0.0251 41 H 3.9822 1.9658 -1.4418 H 1 LIG1 0.0251 42 H 3.0543 2.0536 -2.9461 H 1 LIG1 0.0251 43 H -6.2231 1.3209 2.7948 H 1 LIG1 0.0391 44 H -6.0090 -0.3445 2.2418 H 1 LIG1 0.0391 45 H -6.0453 0.0225 3.9709 H 1 LIG1 0.0391 46 H 5.1342 -2.1850 -4.4978 H 1 LIG1 0.2954 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 1 6 4 46 1 7 5 26 2 8 6 9 1 9 6 10 1 10 6 12 1 11 7 11 1 12 7 13 ar 13 7 20 ar 14 8 15 1 15 8 16 1 16 8 24 1 17 9 15 1 18 9 27 1 19 9 28 1 20 10 16 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 22 1 25 11 31 1 26 12 14 ar 27 12 19 ar 28 13 14 ar 29 13 18 ar 30 15 32 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 18 21 ar 37 18 23 ar 38 19 21 ar 39 20 25 ar 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 25 ar 46 24 43 1 47 24 44 1 48 24 45 1 49 25 26 1 @MOLECULE CIDOFOVIR 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P -2.4750 0.6612 2.0169 P.3 1 LIG1 0.3531 2 O -1.6801 3.0547 1.4529 O.3 1 LIG1 -0.3604 3 O 0.1842 6.0663 0.6695 O.3 1 LIG1 -0.3924 4 O -1.0727 0.5380 2.8212 O.3 1 LIG1 -0.3225 5 O -3.4005 1.4849 3.0625 O.3 1 LIG1 -0.3225 6 O -3.0470 -0.6122 1.4977 O.2 1 LIG1 -0.2564 7 O -4.5982 3.6746 1.8580 O.2 1 LIG1 -0.2444 8 N -3.3596 5.5662 1.3917 N.ar 1 LIG1 -0.2965 9 N -4.9275 5.4809 3.1790 N.ar 1 LIG1 -0.1784 10 N -5.3175 7.2731 4.5452 N.pl3 1 LIG1 -0.3430 11 C -1.3636 4.1898 0.6567 C.3 1 LIG1 0.1004 12 C -2.6426 4.9718 0.2524 C.3 1 LIG1 0.0560 13 C -0.3377 5.0151 1.4558 C.3 1 LIG1 0.0721 14 C -2.0965 1.9152 0.7145 C.3 1 LIG1 0.1489 15 C -3.0909 6.8851 1.7284 C.ar 1 LIG1 0.0127 16 C -4.3172 4.8398 2.1351 C.ar 1 LIG1 0.3502 17 C -3.7032 7.5068 2.7600 C.ar 1 LIG1 -0.0057 18 C -4.6680 6.7314 3.5062 C.ar 1 LIG1 0.1230 19 H -0.8641 3.8475 -0.2520 H 1 LIG1 0.0637 20 H -2.3662 5.7574 -0.4525 H 1 LIG1 0.0519 21 H -3.3158 4.3352 -0.3222 H 1 LIG1 0.0519 22 H -0.7704 5.4150 2.3728 H 1 LIG1 0.0583 23 H 0.4938 4.3764 1.7554 H 1 LIG1 0.0583 24 H -1.3046 1.5464 0.0618 H 1 LIG1 0.0687 25 H -2.9905 2.1047 0.1213 H 1 LIG1 0.0687 26 H -2.3629 7.4447 1.1581 H 1 LIG1 0.0811 27 H -3.4587 8.5341 2.9889 H 1 LIG1 0.0666 28 H 0.8465 6.5174 1.1708 H 1 LIG1 0.2095 29 H -0.9195 1.2588 3.4119 H 1 LIG1 0.2198 30 H -3.8710 2.2033 2.6600 H 1 LIG1 0.2198 31 H -5.9894 6.7182 5.0555 H 1 LIG1 0.1437 32 H -5.1392 8.2290 4.8166 H 1 LIG1 0.1437 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 14 1 5 2 14 1 6 2 11 1 7 3 13 1 8 3 28 1 9 4 29 1 10 5 30 1 11 7 16 2 12 8 12 1 13 8 15 ar 14 8 16 ar 15 9 16 ar 16 9 18 ar 17 10 18 1 18 10 31 1 19 10 32 1 20 11 12 1 21 11 13 1 22 11 19 1 23 12 20 1 24 12 21 1 25 13 22 1 26 13 23 1 27 14 24 1 28 14 25 1 29 15 17 ar 30 15 26 1 31 17 18 ar 32 17 27 1 @MOLECULE CIDOFOVIR 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 P 0.0006 1.3293 2.0382 P.3 1 LIG1 0.3531 2 O -2.1421 2.1399 0.7430 O.3 1 LIG1 -0.3604 3 O -0.5144 4.5935 0.3447 O.3 1 LIG1 -0.3924 4 O 0.5574 1.9174 0.6329 O.3 1 LIG1 -0.3225 5 O 0.1291 2.6080 3.0272 O.3 1 LIG1 -0.3225 6 O 0.6422 0.0744 2.5193 O.2 1 LIG1 -0.2564 7 O -3.6983 4.2184 4.1401 O.2 1 LIG1 -0.2444 8 N -4.4122 4.7862 2.0222 N.ar 1 LIG1 -0.2965 9 N -4.6670 6.2496 3.8795 N.ar 1 LIG1 -0.1784 10 N -5.6370 8.3113 3.6809 N.pl3 1 LIG1 -0.3430 11 C -2.4452 3.4425 1.2279 C.3 1 LIG1 0.1004 12 C -3.9779 3.5208 1.4142 C.3 1 LIG1 0.0560 13 C -1.9094 4.4386 0.1839 C.3 1 LIG1 0.0721 14 C -1.8286 1.1817 1.7467 C.3 1 LIG1 0.1489 15 C -5.0194 5.7406 1.2196 C.ar 1 LIG1 0.0127 16 C -4.2305 5.0443 3.3995 C.ar 1 LIG1 0.3502 17 C -5.4462 6.9263 1.7076 C.ar 1 LIG1 -0.0057 18 C -5.2427 7.1606 3.1196 C.ar 1 LIG1 0.1230 19 H -1.9571 3.6372 2.1827 H 1 LIG1 0.0637 20 H -4.4707 3.3586 0.4542 H 1 LIG1 0.0519 21 H -4.3202 2.6975 2.0434 H 1 LIG1 0.0519 22 H -2.1414 4.1132 -0.8306 H 1 LIG1 0.0583 23 H -2.3560 5.4235 0.3167 H 1 LIG1 0.0583 24 H -2.0377 0.1836 1.3622 H 1 LIG1 0.0687 25 H -2.3950 1.3168 2.6691 H 1 LIG1 0.0687 26 H -5.1585 5.5453 0.1657 H 1 LIG1 0.0811 27 H -5.9125 7.6423 1.0461 H 1 LIG1 0.0666 28 H -0.3499 4.9666 1.1983 H 1 LIG1 0.2095 29 H 0.2014 2.7687 0.4172 H 1 LIG1 0.2198 30 H -0.2192 2.4503 3.8912 H 1 LIG1 0.2198 31 H -5.4883 8.4590 4.6688 H 1 LIG1 0.1437 32 H -6.0810 9.0259 3.1229 H 1 LIG1 0.1437 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 14 1 5 2 14 1 6 2 11 1 7 3 13 1 8 3 28 1 9 4 29 1 10 5 30 1 11 7 16 2 12 8 12 1 13 8 15 ar 14 8 16 ar 15 9 16 ar 16 9 18 ar 17 10 18 1 18 10 31 1 19 10 32 1 20 11 12 1 21 11 13 1 22 11 19 1 23 12 20 1 24 12 21 1 25 13 22 1 26 13 23 1 27 14 24 1 28 14 25 1 29 15 17 ar 30 15 26 1 31 17 18 ar 32 17 27 1 @MOLECULE TIAGABINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.6687 0.6432 0.2301 S.2 1 LIG1 -0.0964 2 S -3.6223 -0.3371 -0.5917 S.2 1 LIG1 -0.0964 3 O 3.0882 -7.5530 2.2414 O.3 1 LIG1 -0.4804 4 O 5.1995 -6.7359 2.6284 O.2 1 LIG1 -0.2507 5 N 2.3209 -3.8947 0.1379 N.3 1 LIG1 -0.3012 6 C 3.8280 -5.7251 0.8742 C.3 1 LIG1 0.0690 7 C 2.6588 -4.7873 1.2516 C.3 1 LIG1 0.0118 8 C 5.0609 -4.8923 0.4749 C.3 1 LIG1 -0.0378 9 C 4.6706 -3.8892 -0.6153 C.3 1 LIG1 -0.0394 10 C 3.4714 -3.0366 -0.1686 C.3 1 LIG1 -0.0011 11 C 1.1594 -3.0896 0.5152 C.3 1 LIG1 0.0024 12 C 0.4892 -2.4299 -0.7023 C.3 1 LIG1 -0.0210 13 C 4.1356 -6.7097 2.0123 C.2 1 LIG1 0.3091 14 C -0.7399 -1.6363 -0.2956 C.2 1 LIG1 -0.0735 15 C -0.8808 -0.2928 -0.3014 C.2 1 LIG1 -0.0010 16 C 0.1774 0.6019 -0.6831 C.ar 1 LIG1 0.0230 17 C -2.1353 0.3095 0.0659 C.ar 1 LIG1 0.0230 18 C 0.1821 1.5191 -1.7098 C.ar 1 LIG1 -0.0357 19 C -2.3765 1.3772 0.9057 C.ar 1 LIG1 -0.0357 20 C 1.4056 2.2547 -1.7658 C.ar 1 LIG1 -0.0512 21 C -3.7692 1.6829 0.9995 C.ar 1 LIG1 -0.0512 22 C -0.9519 1.7320 -2.6679 C.3 1 LIG1 -0.0386 23 C -1.3304 2.1456 1.6578 C.3 1 LIG1 -0.0386 24 C 2.3019 1.8979 -0.7939 C.ar 1 LIG1 -0.0235 25 C -4.5631 0.8547 0.2534 C.ar 1 LIG1 -0.0235 26 H 3.5260 -6.3234 0.0129 H 1 LIG1 0.0426 27 H 2.9105 -4.2004 2.1370 H 1 LIG1 0.0434 28 H 1.7821 -5.3850 1.5054 H 1 LIG1 0.0434 29 H 5.4505 -4.3516 1.3391 H 1 LIG1 0.0274 30 H 5.8640 -5.5380 0.1173 H 1 LIG1 0.0274 31 H 5.5189 -3.2449 -0.8475 H 1 LIG1 0.0278 32 H 4.4225 -4.4192 -1.5359 H 1 LIG1 0.0278 33 H 3.2287 -2.3391 -0.9688 H 1 LIG1 0.0426 34 H 3.7376 -2.4375 0.7038 H 1 LIG1 0.0426 35 H 0.4178 -3.7325 0.9918 H 1 LIG1 0.0429 36 H 1.4430 -2.3415 1.2572 H 1 LIG1 0.0429 37 H 1.1810 -1.7905 -1.2465 H 1 LIG1 0.0320 38 H 0.1732 -3.1964 -1.4105 H 1 LIG1 0.0320 39 H -1.5725 -2.2457 0.0250 H 1 LIG1 0.0579 40 H 3.2706 -8.1669 2.9360 H 1 LIG1 0.2951 41 H 1.5849 3.0156 -2.5113 H 1 LIG1 0.0626 42 H -4.1395 2.4925 1.6113 H 1 LIG1 0.0626 43 H -1.3498 0.7833 -3.0288 H 1 LIG1 0.0278 44 H -1.7694 2.2750 -2.1933 H 1 LIG1 0.0278 45 H -0.6374 2.3064 -3.5394 H 1 LIG1 0.0278 46 H -0.6306 1.4765 2.1587 H 1 LIG1 0.0278 47 H -0.7585 2.7909 0.9908 H 1 LIG1 0.0278 48 H -1.7744 2.7810 2.4243 H 1 LIG1 0.0278 49 H 3.2900 2.2959 -0.6165 H 1 LIG1 0.0693 50 H -5.6383 0.8694 0.1528 H 1 LIG1 0.0693 @BOND 1 1 16 ar 2 1 24 ar 3 2 17 ar 4 2 25 ar 5 3 13 1 6 3 40 1 7 4 13 2 8 5 7 1 9 5 10 1 10 5 11 1 11 6 7 1 12 6 8 1 13 6 13 1 14 6 26 1 15 7 27 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 14 1 29 12 37 1 30 12 38 1 31 14 15 2 32 14 39 1 33 15 16 1 34 15 17 1 35 16 18 ar 36 17 19 ar 37 18 20 ar 38 18 22 1 39 19 21 ar 40 19 23 1 41 20 24 ar 42 20 41 1 43 21 25 ar 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 @MOLECULE TIAGABINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.4938 0.3992 0.9194 S.2 1 LIG1 -0.0964 2 S -3.4189 -0.1082 -1.3641 S.2 1 LIG1 -0.0964 3 O 4.7185 -4.7556 3.3325 O.3 1 LIG1 -0.4804 4 O 4.8902 -6.8920 2.5070 O.2 1 LIG1 -0.2507 5 N 2.3125 -3.8809 -0.1089 N.3 1 LIG1 -0.3012 6 C 4.1612 -5.0905 1.0227 C.3 1 LIG1 0.0690 7 C 2.7284 -4.5236 1.1420 C.3 1 LIG1 0.0118 8 C 4.2307 -6.1010 -0.1380 C.3 1 LIG1 -0.0378 9 C 3.6958 -5.4495 -1.4173 C.3 1 LIG1 -0.0394 10 C 2.2886 -4.8724 -1.1897 C.3 1 LIG1 -0.0011 11 C 0.9910 -3.2845 0.0850 C.3 1 LIG1 0.0024 12 C 0.6334 -2.2893 -1.0320 C.3 1 LIG1 -0.0210 13 C 4.6260 -5.7009 2.3534 C.2 1 LIG1 0.3091 14 C -0.6701 -1.5685 -0.7364 C.2 1 LIG1 -0.0735 15 C -0.8297 -0.2628 -0.4294 C.2 1 LIG1 -0.0010 16 C 0.2719 0.6518 -0.3062 C.ar 1 LIG1 0.0230 17 C -2.1467 0.2819 -0.2279 C.ar 1 LIG1 0.0230 18 C 0.5076 1.7964 -1.0340 C.ar 1 LIG1 -0.0357 19 C -2.6031 1.1103 0.7765 C.ar 1 LIG1 -0.0357 20 C 1.6920 2.4702 -0.6047 C.ar 1 LIG1 -0.0512 21 C -3.9828 1.4443 0.6121 C.ar 1 LIG1 -0.0512 22 C -0.3631 2.2911 -2.1504 C.3 1 LIG1 -0.0386 23 C -1.7838 1.6142 1.9277 C.3 1 LIG1 -0.0386 24 C 2.3312 1.8432 0.4315 C.ar 1 LIG1 -0.0235 25 C -4.5577 0.8700 -0.4890 C.ar 1 LIG1 -0.0235 26 H 4.8408 -4.2662 0.7997 H 1 LIG1 0.0426 27 H 2.6953 -3.7876 1.9468 H 1 LIG1 0.0434 28 H 2.0251 -5.3155 1.4062 H 1 LIG1 0.0434 29 H 5.2555 -6.4411 -0.2932 H 1 LIG1 0.0274 30 H 3.6349 -6.9859 0.0921 H 1 LIG1 0.0274 31 H 4.3710 -4.6555 -1.7393 H 1 LIG1 0.0278 32 H 3.6714 -6.1819 -2.2245 H 1 LIG1 0.0278 33 H 1.5851 -5.6721 -0.9520 H 1 LIG1 0.0426 34 H 1.9498 -4.4154 -2.1184 H 1 LIG1 0.0426 35 H 0.2296 -4.0610 0.1749 H 1 LIG1 0.0429 36 H 0.9889 -2.7363 1.0283 H 1 LIG1 0.0429 37 H 1.4465 -1.5789 -1.1783 H 1 LIG1 0.0320 38 H 0.5045 -2.8004 -1.9852 H 1 LIG1 0.0320 39 H -1.5449 -2.2004 -0.7909 H 1 LIG1 0.0579 40 H 5.0098 -5.1208 4.1536 H 1 LIG1 0.2951 41 H 2.0318 3.3856 -1.0665 H 1 LIG1 0.0626 42 H -4.5046 2.0872 1.3058 H 1 LIG1 0.0626 43 H -1.2829 2.7313 -1.7648 H 1 LIG1 0.0278 44 H -0.6411 1.4812 -2.8254 H 1 LIG1 0.0278 45 H 0.1421 3.0523 -2.7451 H 1 LIG1 0.0278 46 H -1.2148 0.8085 2.3918 H 1 LIG1 0.0278 47 H -1.0787 2.3804 1.6053 H 1 LIG1 0.0278 48 H -2.4113 2.0544 2.7029 H 1 LIG1 0.0278 49 H 3.2377 2.1414 0.9371 H 1 LIG1 0.0693 50 H -5.5769 0.9581 -0.8351 H 1 LIG1 0.0693 @BOND 1 1 16 ar 2 1 24 ar 3 2 17 ar 4 2 25 ar 5 3 13 1 6 3 40 1 7 4 13 2 8 5 7 1 9 5 10 1 10 5 11 1 11 6 7 1 12 6 8 1 13 6 13 1 14 6 26 1 15 7 27 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 14 1 29 12 37 1 30 12 38 1 31 14 15 2 32 14 39 1 33 15 16 1 34 15 17 1 35 16 18 ar 36 17 19 ar 37 18 20 ar 38 18 22 1 39 19 21 ar 40 19 23 1 41 20 24 ar 42 20 41 1 43 21 25 ar 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 @MOLECULE VALSARTAN 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -3.4313 0.7355 -0.0707 O.3 1 LIG1 -0.4793 2 O 0.2767 -2.7003 1.2411 O.2 1 LIG1 -0.2756 3 O -3.8620 -0.9161 1.3983 O.2 1 LIG1 -0.2489 4 N -1.0417 -1.5801 -0.2320 N.am 1 LIG1 -0.2834 5 N -2.6784 -6.9743 -5.8324 N.ar 1 LIG1 -0.1331 6 N -2.3455 -6.7339 -3.6013 N.ar 1 LIG1 -0.1080 7 N -1.3952 -7.1205 -5.4498 N.ar 1 LIG1 -0.1761 8 N -1.1857 -6.9785 -4.1221 N.ar 1 LIG1 -0.0485 9 C -1.5385 -0.6480 0.8146 C.3 1 LIG1 0.1254 10 C -0.5393 0.5138 1.1022 C.3 1 LIG1 -0.0177 11 C -1.4909 -1.3686 -1.6250 C.3 1 LIG1 0.0406 12 C -0.1439 -2.5523 0.0919 C.2 1 LIG1 0.2165 13 C -0.2339 1.4025 -0.1181 C.3 1 LIG1 -0.0605 14 C -0.9610 1.3768 2.3058 C.3 1 LIG1 -0.0605 15 C 0.3727 -3.5054 -1.0061 C.3 1 LIG1 0.0242 16 C -3.0365 -0.2870 0.7401 C.2 1 LIG1 0.3257 17 C -2.5002 -2.3802 -2.1621 C.ar 1 LIG1 -0.0300 18 C 1.2682 -4.6432 -0.4805 C.3 1 LIG1 -0.0450 19 C 1.7033 -5.6035 -1.5973 C.3 1 LIG1 -0.0555 20 C -2.6194 -2.5450 -3.5567 C.ar 1 LIG1 -0.0565 21 C -3.3035 -3.1683 -1.3075 C.ar 1 LIG1 -0.0565 22 C -4.2846 -4.3130 -3.2377 C.ar 1 LIG1 -0.0172 23 C -3.5019 -3.5036 -4.0884 C.ar 1 LIG1 -0.0537 24 C -4.1881 -4.1229 -1.8435 C.ar 1 LIG1 -0.0537 25 C 2.5917 -6.7414 -1.0834 C.3 1 LIG1 -0.0653 26 C -5.1712 -5.3496 -3.7927 C.ar 1 LIG1 -0.0071 27 C -4.6629 -6.4846 -4.4841 C.ar 1 LIG1 0.0304 28 C -6.5673 -5.1997 -3.6397 C.ar 1 LIG1 -0.0534 29 C -5.5737 -7.4210 -5.0241 C.ar 1 LIG1 -0.0503 30 C -7.4606 -6.1448 -4.1745 C.ar 1 LIG1 -0.0611 31 C -3.2154 -6.7258 -4.6510 C.ar 1 LIG1 0.2049 32 C -6.9622 -7.2567 -4.8728 C.ar 1 LIG1 -0.0611 33 H -1.5307 -1.2235 1.7418 H 1 LIG1 0.0619 34 H 0.4069 0.0529 1.3884 H 1 LIG1 0.0319 35 H -1.9140 -0.3746 -1.7559 H 1 LIG1 0.0514 36 H -0.6220 -1.3591 -2.2838 H 1 LIG1 0.0514 37 H 0.4969 2.1708 0.1355 H 1 LIG1 0.0233 38 H 0.1868 0.8248 -0.9406 H 1 LIG1 0.0233 39 H -1.1250 1.9105 -0.4854 H 1 LIG1 0.0233 40 H -0.1765 2.0860 2.5710 H 1 LIG1 0.0233 41 H -1.8631 1.9525 2.0971 H 1 LIG1 0.0233 42 H -1.1527 0.7600 3.1844 H 1 LIG1 0.0233 43 H -0.4744 -3.9563 -1.5209 H 1 LIG1 0.0358 44 H 0.9298 -2.9276 -1.7437 H 1 LIG1 0.0358 45 H 2.1536 -4.2239 -0.0002 H 1 LIG1 0.0270 46 H 0.7350 -5.2068 0.2868 H 1 LIG1 0.0270 47 H 0.8214 -6.0279 -2.0787 H 1 LIG1 0.0263 48 H 2.2390 -5.0496 -2.3690 H 1 LIG1 0.0263 49 H -2.0176 -1.9480 -4.2263 H 1 LIG1 0.0621 50 H -3.2386 -3.0660 -0.2349 H 1 LIG1 0.0621 51 H -3.5655 -3.6303 -5.1594 H 1 LIG1 0.0624 52 H -4.7809 -4.7306 -1.1755 H 1 LIG1 0.0624 53 H 2.8822 -7.4051 -1.8980 H 1 LIG1 0.0230 54 H 3.5036 -6.3545 -0.6279 H 1 LIG1 0.0230 55 H 2.0708 -7.3407 -0.3361 H 1 LIG1 0.0230 56 H -4.3660 0.8694 -0.0424 H 1 LIG1 0.2951 57 H -6.9601 -4.3422 -3.1127 H 1 LIG1 0.0624 58 H -5.2020 -8.2854 -5.5551 H 1 LIG1 0.0625 59 H -8.5258 -6.0136 -4.0526 H 1 LIG1 0.0618 60 H -7.6427 -7.9852 -5.2885 H 1 LIG1 0.0618 61 H -0.6502 -7.3236 -6.1011 H 1 LIG1 0.2143 @BOND 1 1 16 1 2 1 56 1 3 2 12 2 4 3 16 2 5 4 11 1 6 4 12 am 7 4 9 1 8 5 7 ar 9 5 31 ar 10 6 8 ar 11 6 31 ar 12 7 8 ar 13 7 61 1 14 9 10 1 15 9 16 1 16 9 33 1 17 10 13 1 18 10 14 1 19 10 34 1 20 11 17 1 21 11 35 1 22 11 36 1 23 12 15 1 24 13 37 1 25 13 38 1 26 13 39 1 27 14 40 1 28 14 41 1 29 14 42 1 30 15 18 1 31 15 43 1 32 15 44 1 33 17 20 ar 34 17 21 ar 35 18 19 1 36 18 45 1 37 18 46 1 38 19 25 1 39 19 47 1 40 19 48 1 41 20 23 ar 42 20 49 1 43 21 24 ar 44 21 50 1 45 22 23 ar 46 22 24 ar 47 22 26 1 48 23 51 1 49 24 52 1 50 25 53 1 51 25 54 1 52 25 55 1 53 26 27 ar 54 26 28 ar 55 27 29 ar 56 27 31 1 57 28 30 ar 58 28 57 1 59 29 32 ar 60 29 58 1 61 30 32 ar 62 30 59 1 63 32 60 1 @MOLECULE VALSARTAN 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4324 1.0738 -0.0520 O.3 1 LIG1 -0.4793 2 O -0.6081 -2.5195 2.2246 O.2 1 LIG1 -0.2756 3 O -2.1453 0.6875 -1.4675 O.2 1 LIG1 -0.2489 4 N -0.8387 -2.0457 0.0139 N.am 1 LIG1 -0.2834 5 N -3.3604 -4.0027 -7.8130 N.ar 1 LIG1 -0.1331 6 N -2.2025 -5.2330 -6.2988 N.ar 1 LIG1 -0.1080 7 N -2.0451 -4.1080 -8.0824 N.ar 1 LIG1 -0.1761 8 N -1.3456 -4.8392 -7.1862 N.ar 1 LIG1 -0.0485 9 C -1.8241 -0.9561 0.2823 C.3 1 LIG1 0.1254 10 C -3.3171 -1.4282 0.2277 C.3 1 LIG1 -0.0177 11 C -0.4682 -2.3029 -1.4006 C.3 1 LIG1 0.0406 12 C -0.3062 -2.7514 1.0522 C.2 1 LIG1 0.2165 13 C -3.6074 -2.6937 1.0582 C.3 1 LIG1 -0.0605 14 C -4.3044 -0.3266 0.6677 C.3 1 LIG1 -0.0605 15 C 0.7108 -3.8773 0.7784 C.3 1 LIG1 0.0242 16 C -1.5010 0.3432 -0.4786 C.2 1 LIG1 0.3257 17 C -1.5837 -2.9226 -2.2278 C.ar 1 LIG1 -0.0300 18 C 1.1197 -4.6729 2.0334 C.3 1 LIG1 -0.0450 19 C 2.1159 -5.7973 1.7151 C.3 1 LIG1 -0.0555 20 C -2.1065 -2.2304 -3.3391 C.ar 1 LIG1 -0.0565 21 C -2.1099 -4.1872 -1.8937 C.ar 1 LIG1 -0.0565 22 C -3.6824 -4.0590 -3.7698 C.ar 1 LIG1 -0.0172 23 C -3.1495 -2.7932 -4.0986 C.ar 1 LIG1 -0.0537 24 C -3.1526 -4.7462 -2.6566 C.ar 1 LIG1 -0.0537 25 C 2.5256 -6.5905 2.9609 C.3 1 LIG1 -0.0653 26 C -4.7771 -4.6494 -4.5622 C.ar 1 LIG1 -0.0071 27 C -4.6497 -4.9322 -5.9515 C.ar 1 LIG1 0.0304 28 C -6.0007 -4.9274 -3.9124 C.ar 1 LIG1 -0.0534 29 C -5.7603 -5.4605 -6.6484 C.ar 1 LIG1 -0.0503 30 C -7.0939 -5.4616 -4.6170 C.ar 1 LIG1 -0.0611 31 C -3.3952 -4.7067 -6.6955 C.ar 1 LIG1 0.2049 32 C -6.9746 -5.7251 -5.9909 C.ar 1 LIG1 -0.0611 33 H -1.6814 -0.6325 1.3138 H 1 LIG1 0.0619 34 H -3.5588 -1.6694 -0.8072 H 1 LIG1 0.0319 35 H -0.1324 -1.3838 -1.8792 H 1 LIG1 0.0514 36 H 0.3973 -2.9515 -1.5144 H 1 LIG1 0.0514 37 H -4.6582 -2.9758 0.9879 H 1 LIG1 0.0233 38 H -3.0323 -3.5522 0.7157 H 1 LIG1 0.0233 39 H -3.3797 -2.5359 2.1127 H 1 LIG1 0.0233 40 H -5.3326 -0.6886 0.6405 H 1 LIG1 0.0233 41 H -4.0990 0.0019 1.6870 H 1 LIG1 0.0233 42 H -4.2684 0.5501 0.0224 H 1 LIG1 0.0233 43 H 0.2904 -4.5727 0.0525 H 1 LIG1 0.0358 44 H 1.6040 -3.4384 0.3323 H 1 LIG1 0.0358 45 H 1.5640 -3.9998 2.7683 H 1 LIG1 0.0270 46 H 0.2325 -5.1023 2.5015 H 1 LIG1 0.0270 47 H 1.6784 -6.4785 0.9843 H 1 LIG1 0.0263 48 H 3.0073 -5.3759 1.2491 H 1 LIG1 0.0263 49 H -1.7178 -1.2594 -3.6088 H 1 LIG1 0.0621 50 H -1.7235 -4.7334 -1.0469 H 1 LIG1 0.0621 51 H -3.5434 -2.2464 -4.9429 H 1 LIG1 0.0624 52 H -3.5459 -5.7150 -2.3855 H 1 LIG1 0.0624 53 H 3.2319 -7.3802 2.7037 H 1 LIG1 0.0230 54 H 3.0024 -5.9455 3.6994 H 1 LIG1 0.0230 55 H 1.6608 -7.0584 3.4321 H 1 LIG1 0.0230 56 H -0.2942 1.8441 -0.5812 H 1 LIG1 0.2951 57 H -6.1077 -4.7176 -2.8579 H 1 LIG1 0.0624 58 H -5.6773 -5.6764 -7.7039 H 1 LIG1 0.0625 59 H -8.0230 -5.6636 -4.1045 H 1 LIG1 0.0618 60 H -7.8109 -6.1330 -6.5395 H 1 LIG1 0.0618 61 H -1.6163 -3.6796 -8.8905 H 1 LIG1 0.2143 @BOND 1 1 16 1 2 1 56 1 3 2 12 2 4 3 16 2 5 4 11 1 6 4 12 am 7 4 9 1 8 5 7 ar 9 5 31 ar 10 6 8 ar 11 6 31 ar 12 7 8 ar 13 7 61 1 14 9 10 1 15 9 16 1 16 9 33 1 17 10 13 1 18 10 14 1 19 10 34 1 20 11 17 1 21 11 35 1 22 11 36 1 23 12 15 1 24 13 37 1 25 13 38 1 26 13 39 1 27 14 40 1 28 14 41 1 29 14 42 1 30 15 18 1 31 15 43 1 32 15 44 1 33 17 20 ar 34 17 21 ar 35 18 19 1 36 18 45 1 37 18 46 1 38 19 25 1 39 19 47 1 40 19 48 1 41 20 23 ar 42 20 49 1 43 21 24 ar 44 21 50 1 45 22 23 ar 46 22 24 ar 47 22 26 1 48 23 51 1 49 24 52 1 50 25 53 1 51 25 54 1 52 25 55 1 53 26 27 ar 54 26 28 ar 55 27 29 ar 56 27 31 1 57 28 30 ar 58 28 57 1 59 29 32 ar 60 29 58 1 61 30 32 ar 62 30 59 1 63 32 60 1 @MOLECULE TOPOTECAN 54 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6538 1.2716 0.6335 O.3 1 LIG1 -0.4575 2 O 3.7648 2.2818 -0.9302 O.3 1 LIG1 -0.3732 3 O 0.0671 -2.3951 -1.3180 O.2 1 LIG1 -0.2672 4 O 2.2810 2.7269 1.2727 O.2 1 LIG1 -0.2472 5 O 8.0689 -5.8705 -6.8756 O.3 1 LIG1 -0.5064 6 N 2.0872 -2.2211 -2.3085 N.ar 1 LIG1 -0.3019 7 N 5.2898 -2.0389 -3.9561 N.ar 1 LIG1 -0.2449 8 N 4.9534 -6.9299 -7.1333 N.3 1 LIG1 -0.3040 9 C 2.4093 1.8698 -1.0001 C.3 1 LIG1 0.1877 10 C 2.3286 0.4131 -1.4690 C.ar 1 LIG1 0.0082 11 C 3.2291 -1.4787 -2.6427 C.ar 1 LIG1 0.0713 12 C 2.1495 -3.5872 -2.8452 C.3 1 LIG1 0.0539 13 C 1.2265 -0.3139 -1.1542 C.ar 1 LIG1 0.0606 14 C 3.4794 -3.5804 -3.5521 C.ar 1 LIG1 0.0003 15 C 4.0944 -2.3476 -3.4261 C.ar 1 LIG1 0.0929 16 C 3.3854 -0.2041 -2.2586 C.ar 1 LIG1 -0.0290 17 C 1.0584 -1.7150 -1.5831 C.ar 1 LIG1 0.2589 18 C 1.7101 2.7977 -2.0283 C.3 1 LIG1 -0.0121 19 C 0.1386 0.3314 -0.3105 C.3 1 LIG1 0.1230 20 C 1.7913 1.9870 0.4192 C.2 1 LIG1 0.3441 21 C 4.1072 -4.6082 -4.2686 C.ar 1 LIG1 -0.0452 22 C 5.3761 -4.3256 -4.8446 C.ar 1 LIG1 0.0086 23 C 5.9251 -3.0119 -4.6582 C.ar 1 LIG1 0.0723 24 C 6.0943 -5.3029 -5.5930 C.ar 1 LIG1 0.0171 25 C 1.6773 4.2947 -1.6690 C.3 1 LIG1 -0.0618 26 C 5.5565 -6.7192 -5.8171 C.3 1 LIG1 0.0275 27 C 7.1771 -2.7155 -5.2299 C.ar 1 LIG1 -0.0323 28 C 7.3498 -4.9616 -6.1520 C.ar 1 LIG1 0.1219 29 C 7.8842 -3.6752 -5.9701 C.ar 1 LIG1 -0.0178 30 C 4.6454 -8.3438 -7.2989 C.3 1 LIG1 -0.0127 31 C 3.7230 -6.1648 -7.2941 C.3 1 LIG1 -0.0127 32 H 2.1335 -4.3315 -2.0480 H 1 LIG1 0.0543 33 H 1.3354 -3.7802 -3.5451 H 1 LIG1 0.0543 34 H 4.2743 0.3428 -2.5379 H 1 LIG1 0.0643 35 H 2.2020 2.6874 -2.9960 H 1 LIG1 0.0299 36 H 0.6842 2.4639 -2.1876 H 1 LIG1 0.0299 37 H -0.4075 -0.4314 0.2449 H 1 LIG1 0.0750 38 H -0.5791 0.8257 -0.9655 H 1 LIG1 0.0750 39 H 3.6088 -5.5591 -4.3627 H 1 LIG1 0.0628 40 H 1.2024 4.8675 -2.4657 H 1 LIG1 0.0231 41 H 1.1114 4.4813 -0.7562 H 1 LIG1 0.0231 42 H 2.6807 4.6978 -1.5321 H 1 LIG1 0.0231 43 H 3.7863 3.1622 -0.5866 H 1 LIG1 0.2113 44 H 6.4021 -7.4014 -5.7183 H 1 LIG1 0.0477 45 H 4.8711 -7.0251 -5.0290 H 1 LIG1 0.0477 46 H 7.6027 -1.7313 -5.0990 H 1 LIG1 0.0640 47 H 8.8424 -3.4178 -6.3973 H 1 LIG1 0.0655 48 H 4.2150 -8.5301 -8.2835 H 1 LIG1 0.0391 49 H 5.5511 -8.9459 -7.2172 H 1 LIG1 0.0391 50 H 3.9362 -8.6890 -6.5450 H 1 LIG1 0.0391 51 H 3.2856 -6.3492 -8.2759 H 1 LIG1 0.0391 52 H 2.9844 -6.4332 -6.5377 H 1 LIG1 0.0391 53 H 3.9162 -5.0944 -7.2226 H 1 LIG1 0.0391 54 H 8.8803 -5.5240 -7.2133 H 1 LIG1 0.2921 @BOND 1 1 19 1 2 1 20 1 3 2 43 1 4 2 9 1 5 3 17 2 6 4 20 2 7 5 28 1 8 5 54 1 9 6 11 ar 10 6 12 1 11 6 17 ar 12 7 15 ar 13 7 23 ar 14 8 26 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 18 1 19 9 20 1 20 10 13 ar 21 10 16 ar 22 11 15 1 23 11 16 ar 24 12 14 1 25 12 32 1 26 12 33 1 27 13 17 ar 28 13 19 1 29 14 15 ar 30 14 21 ar 31 16 34 1 32 18 25 1 33 18 35 1 34 18 36 1 35 19 37 1 36 19 38 1 37 21 22 ar 38 21 39 1 39 22 23 ar 40 22 24 ar 41 23 27 ar 42 24 26 1 43 24 28 ar 44 25 40 1 45 25 41 1 46 25 42 1 47 26 44 1 48 26 45 1 49 27 29 ar 50 27 46 1 51 28 29 ar 52 29 47 1 53 30 48 1 54 30 49 1 55 30 50 1 56 31 51 1 57 31 52 1 58 31 53 1 @MOLECULE TOPOTECAN 54 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1555 1.5647 -0.5306 O.3 1 LIG1 -0.4575 2 O 2.6985 2.7423 -2.4312 O.3 1 LIG1 -0.3732 3 O 0.5319 -2.5673 -0.7546 O.2 1 LIG1 -0.2672 4 O 0.2465 3.5155 -1.6295 O.2 1 LIG1 -0.2472 5 O 7.8271 -5.5428 -7.4544 O.3 1 LIG1 -0.5064 6 N 2.2565 -2.2304 -2.1704 N.ar 1 LIG1 -0.3019 7 N 5.0308 -1.8059 -4.4346 N.ar 1 LIG1 -0.2449 8 N 5.1155 -7.1371 -6.9486 N.3 1 LIG1 -0.3040 9 C 2.1299 1.9989 -1.3653 C.3 1 LIG1 0.1877 10 C 2.1910 0.5006 -1.6812 C.ar 1 LIG1 0.0082 11 C 3.1736 -1.3803 -2.8053 C.ar 1 LIG1 0.0713 12 C 2.4546 -3.6331 -2.5593 C.3 1 LIG1 0.0539 13 C 1.3107 -0.3319 -1.0695 C.ar 1 LIG1 0.0606 14 C 3.6152 -3.5276 -3.5135 C.ar 1 LIG1 0.0003 15 C 4.0211 -2.2118 -3.6467 C.ar 1 LIG1 0.0929 16 C 3.1770 -0.0563 -2.5972 C.ar 1 LIG1 -0.0290 17 C 1.3139 -1.7886 -1.3003 C.ar 1 LIG1 0.2589 18 C 2.9735 2.3094 -0.1007 C.3 1 LIG1 -0.0121 19 C 0.2706 0.2609 -0.1322 C.3 1 LIG1 0.1230 20 C 0.6468 2.4301 -1.2082 C.2 1 LIG1 0.3441 21 C 4.2722 -4.5408 -4.2247 C.ar 1 LIG1 -0.0452 22 C 5.3512 -4.1562 -5.0674 C.ar 1 LIG1 0.0086 23 C 5.6876 -2.7617 -5.1405 C.ar 1 LIG1 0.0723 24 C 6.0844 -5.1100 -5.8313 C.ar 1 LIG1 0.0171 25 C 2.9737 3.7778 0.3630 C.3 1 LIG1 -0.0618 26 C 5.7950 -6.6121 -5.7658 C.3 1 LIG1 0.0275 27 C 6.7431 -2.3639 -5.9833 C.ar 1 LIG1 -0.0323 28 C 7.1252 -4.6634 -6.6804 C.ar 1 LIG1 0.1219 29 C 7.4537 -3.3001 -6.7499 C.ar 1 LIG1 -0.0178 30 C 5.0452 -8.5893 -6.8580 C.3 1 LIG1 -0.0127 31 C 3.7588 -6.6128 -7.0529 C.3 1 LIG1 -0.0127 32 H 2.7096 -4.2548 -1.7001 H 1 LIG1 0.0543 33 H 1.5733 -4.0384 -3.0581 H 1 LIG1 0.0543 34 H 3.9003 0.5709 -3.0976 H 1 LIG1 0.0643 35 H 2.6330 1.6908 0.7302 H 1 LIG1 0.0299 36 H 4.0059 2.0059 -0.2811 H 1 LIG1 0.0299 37 H 0.6781 0.3014 0.8781 H 1 LIG1 0.0750 38 H -0.6107 -0.3799 -0.0963 H 1 LIG1 0.0750 39 H 3.9320 -5.5574 -4.1155 H 1 LIG1 0.0628 40 H 3.6214 3.9033 1.2308 H 1 LIG1 0.0231 41 H 3.3407 4.4458 -0.4162 H 1 LIG1 0.0231 42 H 1.9776 4.1126 0.6528 H 1 LIG1 0.0231 43 H 2.5971 3.6613 -2.2344 H 1 LIG1 0.2113 44 H 6.7589 -7.1149 -5.6755 H 1 LIG1 0.0477 45 H 5.2592 -6.8947 -4.8623 H 1 LIG1 0.0477 46 H 7.0075 -1.3187 -6.0494 H 1 LIG1 0.0640 47 H 8.2525 -2.9687 -7.3974 H 1 LIG1 0.0655 48 H 4.5568 -9.0053 -7.7400 H 1 LIG1 0.0391 49 H 6.0456 -9.0200 -6.8026 H 1 LIG1 0.0391 50 H 4.4869 -8.9082 -5.9764 H 1 LIG1 0.0391 51 H 3.2559 -7.0266 -7.9277 H 1 LIG1 0.0391 52 H 3.1665 -6.8606 -6.1710 H 1 LIG1 0.0391 53 H 3.7663 -5.5285 -7.1665 H 1 LIG1 0.0391 54 H 7.4462 -6.4085 -7.4541 H 1 LIG1 0.2921 @BOND 1 1 19 1 2 1 20 1 3 2 43 1 4 2 9 1 5 3 17 2 6 4 20 2 7 5 28 1 8 5 54 1 9 6 11 ar 10 6 12 1 11 6 17 ar 12 7 15 ar 13 7 23 ar 14 8 26 1 15 8 30 1 16 8 31 1 17 9 10 1 18 9 18 1 19 9 20 1 20 10 13 ar 21 10 16 ar 22 11 15 1 23 11 16 ar 24 12 14 1 25 12 32 1 26 12 33 1 27 13 17 ar 28 13 19 1 29 14 15 ar 30 14 21 ar 31 16 34 1 32 18 25 1 33 18 35 1 34 18 36 1 35 19 37 1 36 19 38 1 37 21 22 ar 38 21 39 1 39 22 23 ar 40 22 24 ar 41 23 27 ar 42 24 26 1 43 24 28 ar 44 25 40 1 45 25 41 1 46 25 42 1 47 26 44 1 48 26 45 1 49 27 29 ar 50 27 46 1 51 28 29 ar 52 29 47 1 53 30 48 1 54 30 49 1 55 30 50 1 56 31 51 1 57 31 52 1 58 31 53 1 @MOLECULE DONEPEZIL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0114 2.0443 -0.5578 C.ar 1 LIG1 0.0246 2 C -0.1211 1.1041 -1.6730 C.2 1 LIG1 0.1669 3 C 0.0974 1.3465 0.6324 C.ar 1 LIG1 -0.0325 4 C -0.1162 -0.3284 -1.1089 C.3 1 LIG1 0.0264 5 C 0.0008 3.4475 -0.5883 C.ar 1 LIG1 -0.0056 6 C 0.0810 -0.1456 0.4227 C.3 1 LIG1 -0.0170 7 C 0.2133 2.0268 1.8532 C.ar 1 LIG1 -0.0124 8 C 0.1210 4.1684 0.6337 C.ar 1 LIG1 0.1622 9 N 1.4205 -5.5247 -1.1896 N.3 1 LIG1 -0.2981 10 C 0.2085 3.4413 1.8665 C.ar 1 LIG1 0.1618 11 C 0.9393 -1.2313 -1.7902 C.3 1 LIG1 -0.0399 12 O -0.2180 1.3742 -2.8692 O.2 1 LIG1 -0.2917 13 C 1.2269 -6.9738 -1.1714 C.3 1 LIG1 0.0240 14 C 0.4133 -4.8604 -0.3569 C.3 1 LIG1 -0.0005 15 C 1.2997 -5.0470 -2.5678 C.3 1 LIG1 -0.0005 16 C 0.6136 -2.7398 -1.7484 C.3 1 LIG1 -0.0381 17 O 0.1840 5.5473 0.6600 O.3 1 LIG1 -0.4914 18 O 0.3205 4.0051 3.1216 O.3 1 LIG1 -0.4914 19 H -1.1121 -0.7283 -1.3010 H 1 LIG1 0.0384 20 C 1.5016 -7.6179 0.1775 C.ar 1 LIG1 -0.0334 21 C 1.5857 -3.5371 -2.6350 C.3 1 LIG1 -0.0373 22 C 0.6536 -3.3406 -0.3314 C.3 1 LIG1 -0.0373 23 C 0.0932 6.2659 -0.5621 C.3 1 LIG1 0.0790 24 C -0.2427 5.2859 3.3620 C.3 1 LIG1 0.0790 25 C 0.4939 -8.3627 0.8259 C.ar 1 LIG1 -0.0573 26 C 2.7676 -7.4795 0.7854 C.ar 1 LIG1 -0.0573 27 C 3.0224 -8.0773 2.0350 C.ar 1 LIG1 -0.0615 28 C 0.7493 -8.9605 2.0755 C.ar 1 LIG1 -0.0615 29 C 2.0131 -8.8178 2.6804 C.ar 1 LIG1 -0.0617 30 H -0.0722 3.9398 -1.5460 H 1 LIG1 0.0662 31 H 1.0193 -0.5737 0.7771 H 1 LIG1 0.0320 32 H -0.7362 -0.5959 0.9867 H 1 LIG1 0.0320 33 H 0.2960 1.4737 2.7774 H 1 LIG1 0.0658 34 H 1.0274 -0.9480 -2.8402 H 1 LIG1 0.0275 35 H 1.9250 -1.0484 -1.3601 H 1 LIG1 0.0275 36 H 0.2163 -7.2198 -1.5020 H 1 LIG1 0.0476 37 H 1.9085 -7.4335 -1.8884 H 1 LIG1 0.0476 38 H -0.5885 -5.0793 -0.7300 H 1 LIG1 0.0427 39 H 0.4622 -5.2403 0.6639 H 1 LIG1 0.0427 40 H 2.0142 -5.5743 -3.2013 H 1 LIG1 0.0427 41 H 0.3042 -5.2635 -2.9593 H 1 LIG1 0.0427 42 H -0.3914 -2.8800 -2.1496 H 1 LIG1 0.0302 43 H 2.6146 -3.3481 -2.3247 H 1 LIG1 0.0280 44 H 1.5093 -3.2004 -3.6694 H 1 LIG1 0.0280 45 H -0.1075 -2.8800 0.2969 H 1 LIG1 0.0280 46 H 1.6159 -3.1305 0.1379 H 1 LIG1 0.0280 47 H 0.9170 6.0193 -1.2332 H 1 LIG1 0.0660 48 H -0.8559 6.0792 -1.0663 H 1 LIG1 0.0660 49 H 0.1490 7.3342 -0.3536 H 1 LIG1 0.0660 50 H -0.4157 5.4025 4.4317 H 1 LIG1 0.0660 51 H 0.4389 6.0803 3.0574 H 1 LIG1 0.0660 52 H -1.2031 5.4133 2.8601 H 1 LIG1 0.0660 53 H -0.4783 -8.4761 0.3689 H 1 LIG1 0.0621 54 H 3.5441 -6.9113 0.2942 H 1 LIG1 0.0621 55 H 3.9919 -7.9677 2.4981 H 1 LIG1 0.0618 56 H -0.0246 -9.5287 2.5702 H 1 LIG1 0.0618 57 H 2.2084 -9.2762 3.6387 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 5 ar 4 2 4 1 5 2 12 2 6 3 6 1 7 3 7 ar 8 4 11 1 9 4 6 1 10 4 19 1 11 5 8 ar 12 5 30 1 13 6 31 1 14 6 32 1 15 7 10 ar 16 7 33 1 17 8 10 ar 18 8 17 1 19 9 15 1 20 9 13 1 21 9 14 1 22 10 18 1 23 11 16 1 24 11 34 1 25 11 35 1 26 13 20 1 27 13 36 1 28 13 37 1 29 14 22 1 30 14 38 1 31 14 39 1 32 15 21 1 33 15 40 1 34 15 41 1 35 16 21 1 36 16 22 1 37 16 42 1 38 17 23 1 39 18 24 1 40 20 25 ar 41 20 26 ar 42 21 43 1 43 21 44 1 44 22 45 1 45 22 46 1 46 23 47 1 47 23 48 1 48 23 49 1 49 24 50 1 50 24 51 1 51 24 52 1 52 25 28 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 29 ar 57 27 55 1 58 28 29 ar 59 28 56 1 60 29 57 1 @MOLECULE DONEPEZIL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7160 2.1742 0.1375 C.ar 1 LIG1 0.0246 2 C 1.6411 1.0697 0.3912 C.2 1 LIG1 0.1669 3 C -0.4873 1.6766 -0.3324 C.ar 1 LIG1 -0.0325 4 C 0.9103 -0.2531 0.1052 C.3 1 LIG1 0.0264 5 C 0.9250 3.5523 0.3017 C.ar 1 LIG1 -0.0056 6 C -0.4754 0.1742 -0.4528 C.3 1 LIG1 -0.0170 7 C -1.5450 2.5414 -0.6486 C.ar 1 LIG1 -0.0124 8 C -0.1279 4.4575 -0.0137 C.ar 1 LIG1 0.1622 9 N 1.3368 -5.5119 -1.0438 N.3 1 LIG1 -0.2981 10 C -1.3812 3.9357 -0.4753 C.ar 1 LIG1 0.1618 11 C 1.7151 -1.1764 -0.8347 C.3 1 LIG1 -0.0399 12 O 2.8063 1.1439 0.7783 O.2 1 LIG1 -0.2917 13 C 0.8501 -6.8732 -1.2622 C.3 1 LIG1 0.0240 14 C 0.5276 -4.8328 -0.0270 C.3 1 LIG1 -0.0005 15 C 1.2559 -4.7711 -2.3039 C.3 1 LIG1 -0.0005 16 C 1.0909 -2.5722 -1.0433 C.3 1 LIG1 -0.0381 17 O 0.0357 5.8247 0.0858 O.3 1 LIG1 -0.4914 18 O -2.4875 4.6909 -0.8095 O.3 1 LIG1 -0.4914 19 H 0.7748 -0.7351 1.0729 H 1 LIG1 0.0384 20 C 1.0474 -7.7992 -0.0733 C.ar 1 LIG1 -0.0334 21 C 1.8409 -3.3587 -2.1312 C.3 1 LIG1 -0.0373 22 C 1.0771 -3.4206 0.2414 C.3 1 LIG1 -0.0373 23 C 1.2768 6.3396 0.5470 C.3 1 LIG1 0.0790 24 C -2.6988 5.9380 -0.1649 C.3 1 LIG1 0.0790 25 C -0.0614 -8.4432 0.5154 C.ar 1 LIG1 -0.0573 26 C 2.3409 -8.0244 0.4441 C.ar 1 LIG1 -0.0573 27 C 2.5236 -8.8834 1.5453 C.ar 1 LIG1 -0.0615 28 C 0.1219 -9.3023 1.6166 C.ar 1 LIG1 -0.0615 29 C 1.4141 -9.5223 2.1319 C.ar 1 LIG1 -0.0617 30 H 1.8883 3.8859 0.6564 H 1 LIG1 0.0662 31 H -1.2907 -0.2638 0.1236 H 1 LIG1 0.0320 32 H -0.6051 -0.1050 -1.4990 H 1 LIG1 0.0320 33 H -2.4810 2.1441 -1.0133 H 1 LIG1 0.0658 34 H 1.8232 -0.6840 -1.8024 H 1 LIG1 0.0275 35 H 2.7291 -1.2996 -0.4507 H 1 LIG1 0.0275 36 H -0.2034 -6.8520 -1.5462 H 1 LIG1 0.0476 37 H 1.3892 -7.3141 -2.1018 H 1 LIG1 0.0476 38 H -0.5142 -4.7796 -0.3473 H 1 LIG1 0.0427 39 H 0.5453 -5.3988 0.9047 H 1 LIG1 0.0427 40 H 1.8187 -5.2989 -3.0748 H 1 LIG1 0.0427 41 H 0.2208 -4.7148 -2.6454 H 1 LIG1 0.0427 42 H 0.0611 -2.4464 -1.3797 H 1 LIG1 0.0302 43 H 2.8995 -3.4320 -1.8772 H 1 LIG1 0.0280 44 H 1.7878 -2.8250 -3.0806 H 1 LIG1 0.0280 45 H 0.4649 -2.9432 1.0060 H 1 LIG1 0.0280 46 H 2.0850 -3.4938 0.6526 H 1 LIG1 0.0280 47 H 1.5009 5.9973 1.5582 H 1 LIG1 0.0660 48 H 2.0956 6.0665 -0.1200 H 1 LIG1 0.0660 49 H 1.2247 7.4279 0.5734 H 1 LIG1 0.0660 50 H -2.1376 6.7349 -0.6531 H 1 LIG1 0.0660 51 H -2.4400 5.9023 0.8944 H 1 LIG1 0.0660 52 H -3.7548 6.1988 -0.2340 H 1 LIG1 0.0660 53 H -1.0557 -8.2790 0.1266 H 1 LIG1 0.0621 54 H 3.1945 -7.5352 -0.0022 H 1 LIG1 0.0621 55 H 3.5148 -9.0518 1.9397 H 1 LIG1 0.0618 56 H -0.7290 -9.7926 2.0660 H 1 LIG1 0.0618 57 H 1.5541 -10.1810 2.9763 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 5 ar 4 2 4 1 5 2 12 2 6 3 6 1 7 3 7 ar 8 4 11 1 9 4 6 1 10 4 19 1 11 5 8 ar 12 5 30 1 13 6 31 1 14 6 32 1 15 7 10 ar 16 7 33 1 17 8 10 ar 18 8 17 1 19 9 15 1 20 9 13 1 21 9 14 1 22 10 18 1 23 11 16 1 24 11 34 1 25 11 35 1 26 13 20 1 27 13 36 1 28 13 37 1 29 14 22 1 30 14 38 1 31 14 39 1 32 15 21 1 33 15 40 1 34 15 41 1 35 16 21 1 36 16 22 1 37 16 42 1 38 17 23 1 39 18 24 1 40 20 25 ar 41 20 26 ar 42 21 43 1 43 21 44 1 44 22 45 1 45 22 46 1 46 23 47 1 47 23 48 1 48 23 49 1 49 24 50 1 50 24 51 1 51 24 52 1 52 25 28 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 29 ar 57 27 55 1 58 28 29 ar 59 28 56 1 60 29 57 1 @MOLECULE GREPAFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -7.0978 -1.0199 1.2115 F 1 LIG1 -0.2032 2 O -2.9660 1.3268 -0.9483 O.2 1 LIG1 -0.2863 3 O 1.0375 -0.0439 -1.5101 O.3 1 LIG1 -0.4770 4 O -0.2569 1.8021 -1.5021 O.2 1 LIG1 -0.2449 5 N -1.9281 -2.5530 -0.2885 N.ar 1 LIG1 -0.3425 6 N -6.2684 -3.7481 1.5946 N.pl3 1 LIG1 -0.3249 7 N -8.8913 -4.8083 1.1574 N.3 1 LIG1 -0.3105 8 C -1.5851 -3.9743 -0.2349 C.3 1 LIG1 0.0347 9 C -2.2305 -4.9454 -1.2026 C.3 1 LIG1 -0.0302 10 C -0.7689 -4.6093 -1.3434 C.3 1 LIG1 -0.0302 11 C -3.2308 -2.1675 0.0991 C.ar 1 LIG1 0.0552 12 C -0.9941 -1.6124 -0.6832 C.ar 1 LIG1 0.0231 13 C -3.6386 -0.8123 -0.0712 C.ar 1 LIG1 0.0517 14 C -5.4377 -2.7456 1.0465 C.ar 1 LIG1 0.0677 15 C -7.3567 -3.4545 2.5222 C.3 1 LIG1 0.0274 16 C -4.1324 -3.1018 0.6612 C.ar 1 LIG1 -0.0136 17 C -8.7237 -3.5046 1.7993 C.3 1 LIG1 0.0205 18 C -6.4551 -4.9899 0.8488 C.3 1 LIG1 0.0249 19 C -7.8358 -4.9948 0.1637 C.3 1 LIG1 0.0119 20 C -4.9604 -0.4369 0.3312 C.ar 1 LIG1 -0.0006 21 C -1.2474 -0.2992 -0.8821 C.ar 1 LIG1 0.1220 22 C -2.6479 0.1735 -0.6586 C.ar 1 LIG1 0.2037 23 C -5.8424 -1.4017 0.8736 C.ar 1 LIG1 0.1480 24 C -9.8905 -3.2776 2.7679 C.3 1 LIG1 -0.0482 25 C -5.4868 0.9923 0.2079 C.3 1 LIG1 -0.0362 26 C -0.1576 0.5905 -1.3156 C.2 1 LIG1 0.3420 27 H -1.3961 -4.3071 0.7842 H 1 LIG1 0.0528 28 H -2.4831 -5.9349 -0.8273 H 1 LIG1 0.0286 29 H -2.9114 -4.5413 -1.9493 H 1 LIG1 0.0286 30 H -0.4846 -3.9982 -2.1979 H 1 LIG1 0.0286 31 H -0.0518 -5.3777 -1.0621 H 1 LIG1 0.0286 32 H -0.0121 -2.0446 -0.8111 H 1 LIG1 0.0819 33 H -7.3336 -4.2036 3.3147 H 1 LIG1 0.0479 34 H -7.2039 -2.4960 3.0179 H 1 LIG1 0.0479 35 H -8.7659 -2.7362 1.0269 H 1 LIG1 0.0473 36 H -3.8270 -4.1228 0.8288 H 1 LIG1 0.0658 37 H -5.6805 -5.1315 0.0954 H 1 LIG1 0.0476 38 H -6.3750 -5.8297 1.5399 H 1 LIG1 0.0476 39 H -7.9946 -5.9445 -0.3472 H 1 LIG1 0.0439 40 H -7.8943 -4.2108 -0.5927 H 1 LIG1 0.0439 41 H -9.7926 -4.8452 0.7033 H 1 LIG1 0.1223 42 H -9.8084 -2.3043 3.2524 H 1 LIG1 0.0245 43 H -10.8482 -3.3048 2.2473 H 1 LIG1 0.0245 44 H -9.9128 -4.0369 3.5505 H 1 LIG1 0.0245 45 H -6.4877 1.1172 0.6188 H 1 LIG1 0.0279 46 H -4.8429 1.6867 0.7479 H 1 LIG1 0.0279 47 H -5.5355 1.2928 -0.8390 H 1 LIG1 0.0279 48 H 1.7146 0.5535 -1.7881 H 1 LIG1 0.2954 @BOND 1 1 23 1 2 2 22 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 ar 8 5 12 ar 9 6 14 1 10 6 15 1 11 6 18 1 12 7 17 1 13 7 19 1 14 7 41 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 13 ar 24 11 16 ar 25 12 21 ar 26 12 32 1 27 13 20 ar 28 13 22 ar 29 14 16 ar 30 14 23 ar 31 15 17 1 32 15 33 1 33 15 34 1 34 16 36 1 35 17 24 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 23 ar 43 20 25 1 44 21 22 ar 45 21 26 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @MOLECULE GREPAFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -6.9863 -1.0543 1.4628 F 1 LIG1 -0.2032 2 O -2.5497 1.3298 0.0880 O.2 1 LIG1 -0.2863 3 O 1.2168 -0.2821 -1.1102 O.3 1 LIG1 -0.4770 4 O 0.2056 1.5922 -0.3703 O.2 1 LIG1 -0.2449 5 N -2.0965 -2.6245 -0.7639 N.ar 1 LIG1 -0.3425 6 N -6.5926 -3.8039 0.7272 N.pl3 1 LIG1 -0.3249 7 N -8.3097 -4.8027 2.7873 N.3 1 LIG1 -0.3105 8 C -1.9597 -4.0026 -1.2358 C.3 1 LIG1 0.0347 9 C -2.7126 -4.4577 -2.4693 C.3 1 LIG1 -0.0302 10 C -1.2150 -4.3047 -2.5215 C.3 1 LIG1 -0.0302 11 C -3.3334 -2.2311 -0.2056 C.ar 1 LIG1 0.0552 12 C -1.0310 -1.7447 -0.8269 C.ar 1 LIG1 0.0231 13 C -3.5374 -0.8653 0.1486 C.ar 1 LIG1 0.0517 14 C -5.6120 -2.8014 0.5593 C.ar 1 LIG1 0.0677 15 C -8.0244 -3.5206 0.7074 C.3 1 LIG1 0.0274 16 C -4.3695 -3.1701 0.0117 C.ar 1 LIG1 -0.0136 17 C -8.6053 -3.5239 2.1414 C.3 1 LIG1 0.0205 18 C -6.2434 -5.0151 1.4644 C.3 1 LIG1 0.0249 19 C -6.8609 -4.9733 2.8761 C.3 1 LIG1 0.0119 20 C -4.7949 -0.4829 0.7166 C.ar 1 LIG1 -0.0006 21 C -1.0878 -0.4290 -0.5206 C.ar 1 LIG1 0.1220 22 C -2.4068 0.1187 -0.0792 C.ar 1 LIG1 0.2037 23 C -5.8136 -1.4463 0.9086 C.ar 1 LIG1 0.1480 24 C -10.1236 -3.3093 2.1429 C.3 1 LIG1 -0.0482 25 C -5.1036 0.9489 1.1520 C.3 1 LIG1 -0.0362 26 C 0.1249 0.3962 -0.6450 C.2 1 LIG1 0.3420 27 H -1.8454 -4.7036 -0.4108 H 1 LIG1 0.0528 28 H -3.1129 -5.4694 -2.4688 H 1 LIG1 0.0286 29 H -3.3102 -3.7193 -3.0007 H 1 LIG1 0.0286 30 H -0.8259 -3.4743 -3.1074 H 1 LIG1 0.0286 31 H -0.6223 -5.2164 -2.5563 H 1 LIG1 0.0286 32 H -0.1207 -2.2316 -1.1458 H 1 LIG1 0.0819 33 H -8.2326 -2.5804 0.1971 H 1 LIG1 0.0479 34 H -8.5117 -4.2942 0.1125 H 1 LIG1 0.0479 35 H -8.1470 -2.7298 2.7314 H 1 LIG1 0.0473 36 H -4.2326 -4.2068 -0.2530 H 1 LIG1 0.0658 37 H -6.6173 -5.8802 0.9155 H 1 LIG1 0.0476 38 H -5.1644 -5.1413 1.5486 H 1 LIG1 0.0476 39 H -6.4263 -4.1631 3.4636 H 1 LIG1 0.0439 40 H -6.6456 -5.9023 3.4042 H 1 LIG1 0.0439 41 H -8.7077 -4.8095 3.7154 H 1 LIG1 0.1223 42 H -10.3805 -2.3541 1.6844 H 1 LIG1 0.0245 43 H -10.6379 -4.0936 1.5862 H 1 LIG1 0.0245 44 H -10.5214 -3.3032 3.1582 H 1 LIG1 0.0245 45 H -6.0820 1.0538 1.6187 H 1 LIG1 0.0279 46 H -4.3730 1.2936 1.8842 H 1 LIG1 0.0279 47 H -5.0911 1.6206 0.2934 H 1 LIG1 0.0279 48 H 1.9768 0.2748 -1.1793 H 1 LIG1 0.2954 @BOND 1 1 23 1 2 2 22 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 ar 8 5 12 ar 9 6 14 1 10 6 15 1 11 6 18 1 12 7 17 1 13 7 19 1 14 7 41 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 13 ar 24 11 16 ar 25 12 21 ar 26 12 32 1 27 13 20 ar 28 13 22 ar 29 14 16 ar 30 14 23 ar 31 15 17 1 32 15 33 1 33 15 34 1 34 16 36 1 35 17 24 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 23 ar 43 20 25 1 44 21 22 ar 45 21 26 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @MOLECULE MODAFINIL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2276 1.5695 -0.8690 S.O 1 LIG1 0.0429 2 O 1.4981 1.4162 -1.7089 O.2 1 LIG1 -0.2558 3 O -2.7141 1.9874 -3.2225 O.2 1 LIG1 -0.2750 4 N -0.6431 1.4718 -3.9173 N.am 1 LIG1 -0.3286 5 C 0.5957 2.7116 0.5582 C.3 1 LIG1 0.0851 6 C 1.2704 1.9710 1.7105 C.ar 1 LIG1 -0.0277 7 C 1.3624 3.9489 0.1002 C.ar 1 LIG1 -0.0277 8 C -0.9086 2.6954 -1.8139 C.3 1 LIG1 0.1004 9 C 0.8791 2.2607 3.0364 C.ar 1 LIG1 -0.0571 10 C 0.7335 5.2130 0.1384 C.ar 1 LIG1 -0.0571 11 C 2.2853 1.0109 1.4888 C.ar 1 LIG1 -0.0571 12 C 2.6958 3.8576 -0.3590 C.ar 1 LIG1 -0.0571 13 C 1.4849 1.5992 4.1221 C.ar 1 LIG1 -0.0615 14 C 1.4239 6.3667 -0.2807 C.ar 1 LIG1 -0.0615 15 C 2.8912 0.3495 2.5745 C.ar 1 LIG1 -0.0615 16 C 3.3863 5.0110 -0.7783 C.ar 1 LIG1 -0.0615 17 C 2.4908 0.6423 3.8916 C.ar 1 LIG1 -0.0617 18 C 2.7507 6.2662 -0.7398 C.ar 1 LIG1 -0.0617 19 C -1.4985 2.0123 -3.0465 C.2 1 LIG1 0.2228 20 H -0.3790 3.0349 0.9260 H 1 LIG1 0.0535 21 H -1.7158 3.0222 -1.1576 H 1 LIG1 0.0496 22 H -0.3644 3.5857 -2.1294 H 1 LIG1 0.0496 23 H 0.1110 2.9958 3.2277 H 1 LIG1 0.0621 24 H -0.2846 5.3051 0.4876 H 1 LIG1 0.0621 25 H 2.6128 0.7743 0.4878 H 1 LIG1 0.0621 26 H 3.1967 2.9023 -0.3979 H 1 LIG1 0.0621 27 H 1.1783 1.8272 5.1324 H 1 LIG1 0.0618 28 H 0.9351 7.3294 -0.2499 H 1 LIG1 0.0618 29 H 3.6653 -0.3823 2.3959 H 1 LIG1 0.0618 30 H 4.4044 4.9318 -1.1303 H 1 LIG1 0.0618 31 H 2.9562 0.1351 4.7240 H 1 LIG1 0.0618 32 H 3.2804 7.1508 -1.0615 H 1 LIG1 0.0618 33 H -0.9928 1.0193 -4.7490 H 1 LIG1 0.1450 34 H 0.3493 1.4987 -3.7252 H 1 LIG1 0.1450 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 3 19 2 5 4 19 am 6 4 33 1 7 4 34 1 8 5 6 1 9 5 7 1 10 5 20 1 11 6 9 ar 12 6 11 ar 13 7 10 ar 14 7 12 ar 15 8 19 1 16 8 21 1 17 8 22 1 18 9 13 ar 19 9 23 1 20 10 14 ar 21 10 24 1 22 11 15 ar 23 11 25 1 24 12 16 ar 25 12 26 1 26 13 17 ar 27 13 27 1 28 14 18 ar 29 14 28 1 30 15 17 ar 31 15 29 1 32 16 18 ar 33 16 30 1 34 17 31 1 35 18 32 1 @MOLECULE MODAFINIL 34 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4352 1.6520 -1.0170 S.O 1 LIG1 0.0429 2 O -0.5025 0.5344 -0.5545 O.2 1 LIG1 -0.2558 3 O -0.6970 2.7349 -4.4840 O.2 1 LIG1 -0.2750 4 N -1.5190 0.9499 -3.4005 N.am 1 LIG1 -0.3286 5 C 0.6602 2.8036 0.4287 C.3 1 LIG1 0.0851 6 C 1.2108 2.0510 1.6349 C.ar 1 LIG1 -0.0277 7 C 1.5157 4.0059 0.0455 C.ar 1 LIG1 -0.0277 8 C -0.5685 2.7887 -2.0912 C.3 1 LIG1 0.1004 9 C 0.6026 2.2215 2.8978 C.ar 1 LIG1 -0.0571 10 C 1.0716 5.3066 0.3687 C.ar 1 LIG1 -0.0571 11 C 2.3266 1.1908 1.5178 C.ar 1 LIG1 -0.0571 12 C 2.7489 3.8446 -0.6265 C.ar 1 LIG1 -0.0571 13 C 1.0982 1.5400 4.0262 C.ar 1 LIG1 -0.0615 14 C 1.8456 6.4308 0.0216 C.ar 1 LIG1 -0.0615 15 C 2.8220 0.5092 2.6463 C.ar 1 LIG1 -0.0615 16 C 3.5224 4.9690 -0.9736 C.ar 1 LIG1 -0.0615 17 C 2.2079 0.6830 3.9009 C.ar 1 LIG1 -0.0617 18 C 3.0710 6.2625 -0.6503 C.ar 1 LIG1 -0.0617 19 C -0.9298 2.1476 -3.4304 C.2 1 LIG1 0.2228 20 H -0.3390 3.1568 0.6871 H 1 LIG1 0.0535 21 H -1.4844 3.0648 -1.5683 H 1 LIG1 0.0496 22 H -0.0084 3.7067 -2.2716 H 1 LIG1 0.0496 23 H -0.2482 2.8780 3.0079 H 1 LIG1 0.0621 24 H 0.1336 5.4487 0.8854 H 1 LIG1 0.0621 25 H 2.8099 1.0458 0.5634 H 1 LIG1 0.0621 26 H 3.1095 2.8597 -0.8822 H 1 LIG1 0.0621 27 H 0.6269 1.6753 4.9886 H 1 LIG1 0.0618 28 H 1.4990 7.4228 0.2715 H 1 LIG1 0.0618 29 H 3.6739 -0.1475 2.5488 H 1 LIG1 0.0618 30 H 4.4630 4.8387 -1.4883 H 1 LIG1 0.0618 31 H 2.5880 0.1602 4.7662 H 1 LIG1 0.0618 32 H 3.6647 7.1247 -0.9165 H 1 LIG1 0.0618 33 H -1.7813 0.4983 -4.2643 H 1 LIG1 0.1450 34 H -1.6752 0.4920 -2.5125 H 1 LIG1 0.1450 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 3 19 2 5 4 19 am 6 4 33 1 7 4 34 1 8 5 6 1 9 5 7 1 10 5 20 1 11 6 9 ar 12 6 11 ar 13 7 10 ar 14 7 12 ar 15 8 19 1 16 8 21 1 17 8 22 1 18 9 13 ar 19 9 23 1 20 10 14 ar 21 10 24 1 22 11 15 ar 23 11 25 1 24 12 16 ar 25 12 26 1 26 13 17 ar 27 13 27 1 28 14 18 ar 29 14 28 1 30 15 17 ar 31 15 29 1 32 16 18 ar 33 16 30 1 34 17 31 1 35 18 32 1 @MOLECULE REPAGLINIDE 69 71 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.2600 -4.0325 -0.3460 O.2 1 LIG1 -0.2754 2 O 6.4353 1.6777 -1.5061 O.3 1 LIG1 -0.4914 3 O 2.6852 3.4586 -2.1388 O.3 1 LIG1 -0.4770 4 O 4.5661 3.6851 -0.8616 O.2 1 LIG1 -0.2450 5 N 6.6609 -4.1668 4.2414 N.pl3 1 LIG1 -0.3296 6 N 5.3065 -3.2466 0.2678 N.am 1 LIG1 -0.3081 7 C 7.9654 -3.5370 4.0619 C.3 1 LIG1 0.0122 8 C 6.0908 -4.1726 5.5878 C.3 1 LIG1 0.0122 9 C 8.9869 -4.0775 5.0766 C.3 1 LIG1 -0.0372 10 C 7.0988 -4.6568 6.6498 C.3 1 LIG1 -0.0372 11 C 8.4524 -3.9407 6.5114 C.3 1 LIG1 -0.0502 12 C 5.3353 -3.5189 1.7116 C.3 1 LIG1 0.0503 13 C 6.3415 -5.2181 3.3637 C.ar 1 LIG1 0.0347 14 C 5.7127 -4.9567 2.1118 C.ar 1 LIG1 -0.0062 15 C 4.0756 -3.0076 2.4634 C.3 1 LIG1 -0.0279 16 C 3.7086 -1.5202 2.2396 C.3 1 LIG1 -0.0447 17 C 6.6646 -6.5473 3.7206 C.ar 1 LIG1 -0.0403 18 C 5.4239 -6.0483 1.2566 C.ar 1 LIG1 -0.0550 19 C 2.3702 -1.1901 2.9166 C.3 1 LIG1 -0.0626 20 C 4.8064 -0.5591 2.7258 C.3 1 LIG1 -0.0626 21 C 6.3703 -7.6167 2.8579 C.ar 1 LIG1 -0.0600 22 C 5.7486 -7.3661 1.6246 C.ar 1 LIG1 -0.0613 23 C 4.3045 -3.4384 -0.6096 C.2 1 LIG1 0.2178 24 C 4.5005 -2.8239 -1.9952 C.3 1 LIG1 0.0492 25 C 4.3282 -1.3163 -1.9120 C.ar 1 LIG1 -0.0351 26 C 5.4508 -0.4788 -1.7605 C.ar 1 LIG1 -0.0155 27 C 3.0414 -0.7465 -1.9568 C.ar 1 LIG1 -0.0571 28 C 5.3001 0.9191 -1.6542 C.ar 1 LIG1 0.1347 29 C 2.8794 0.6457 -1.8338 C.ar 1 LIG1 -0.0439 30 C 4.0001 1.4946 -1.6725 C.ar 1 LIG1 0.1003 31 C 3.7905 2.9756 -1.4996 C.2 1 LIG1 0.3404 32 C 6.9144 2.2784 -2.7046 C.3 1 LIG1 0.0868 33 C 7.7531 1.2920 -3.5274 C.3 1 LIG1 -0.0307 34 H 8.3283 -3.6944 3.0452 H 1 LIG1 0.0464 35 H 7.8474 -2.4603 4.1884 H 1 LIG1 0.0464 36 H 5.7774 -3.1542 5.8200 H 1 LIG1 0.0464 37 H 5.1894 -4.7862 5.6142 H 1 LIG1 0.0464 38 H 9.2015 -5.1252 4.8621 H 1 LIG1 0.0280 39 H 9.9304 -3.5409 4.9754 H 1 LIG1 0.0280 40 H 6.6900 -4.4890 7.6464 H 1 LIG1 0.0280 41 H 7.2487 -5.7321 6.5681 H 1 LIG1 0.0280 42 H 9.1697 -4.3527 7.2218 H 1 LIG1 0.0266 43 H 8.3366 -2.8851 6.7602 H 1 LIG1 0.0266 44 H 6.1707 -2.9024 2.0363 H 1 LIG1 0.0549 45 H 3.2236 -3.6345 2.1999 H 1 LIG1 0.0289 46 H 4.2115 -3.1604 3.5337 H 1 LIG1 0.0289 47 H 3.5675 -1.3447 1.1735 H 1 LIG1 0.0296 48 H 7.1556 -6.7613 4.6560 H 1 LIG1 0.0636 49 H 6.1160 -2.7595 -0.0875 H 1 LIG1 0.1493 50 H 4.9437 -5.9011 0.3036 H 1 LIG1 0.0621 51 H 2.0781 -0.1566 2.7286 H 1 LIG1 0.0232 52 H 1.5709 -1.8288 2.5394 H 1 LIG1 0.0232 53 H 2.4268 -1.3294 3.9967 H 1 LIG1 0.0232 54 H 4.4955 0.4797 2.6107 H 1 LIG1 0.0232 55 H 5.0393 -0.7221 3.7786 H 1 LIG1 0.0232 56 H 5.7272 -0.6779 2.1555 H 1 LIG1 0.0232 57 H 6.6244 -8.6274 3.1415 H 1 LIG1 0.0618 58 H 5.5196 -8.1849 0.9584 H 1 LIG1 0.0618 59 H 5.4908 -3.0745 -2.3779 H 1 LIG1 0.0407 60 H 3.7745 -3.2417 -2.6941 H 1 LIG1 0.0407 61 H 6.4414 -0.9081 -1.7229 H 1 LIG1 0.0657 62 H 2.1721 -1.3793 -2.0631 H 1 LIG1 0.0621 63 H 1.8766 1.0470 -1.8411 H 1 LIG1 0.0627 64 H 6.0961 2.6742 -3.3081 H 1 LIG1 0.0694 65 H 7.5310 3.1327 -2.4246 H 1 LIG1 0.0694 66 H 8.1773 1.7828 -4.4035 H 1 LIG1 0.0262 67 H 8.5776 0.8926 -2.9366 H 1 LIG1 0.0262 68 H 7.1529 0.4532 -3.8794 H 1 LIG1 0.0262 69 H 2.2103 2.7852 -2.5997 H 1 LIG1 0.2954 @BOND 1 1 23 2 2 2 28 1 3 2 32 1 4 3 31 1 5 3 69 1 6 4 31 2 7 5 7 1 8 5 8 1 9 5 13 1 10 6 23 am 11 6 49 1 12 6 12 1 13 7 9 1 14 7 34 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 11 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 42 1 26 11 43 1 27 12 14 1 28 12 15 1 29 12 44 1 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 15 16 1 34 15 45 1 35 15 46 1 36 16 19 1 37 16 20 1 38 16 47 1 39 17 21 ar 40 17 48 1 41 18 22 ar 42 18 50 1 43 19 51 1 44 19 52 1 45 19 53 1 46 20 54 1 47 20 55 1 48 20 56 1 49 21 22 ar 50 21 57 1 51 22 58 1 52 23 24 1 53 24 25 1 54 24 59 1 55 24 60 1 56 25 26 ar 57 25 27 ar 58 26 28 ar 59 26 61 1 60 27 29 ar 61 27 62 1 62 28 30 ar 63 29 30 ar 64 29 63 1 65 30 31 1 66 32 33 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 33 68 1 @MOLECULE REPAGLINIDE 69 71 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 7.2559 -3.1835 0.4221 O.2 1 LIG1 -0.2754 2 O 4.7000 1.8117 -0.5590 O.3 1 LIG1 -0.4914 3 O 1.1359 1.2551 -2.8010 O.3 1 LIG1 -0.4770 4 O 1.9990 2.3257 -0.9836 O.2 1 LIG1 -0.2450 5 N 6.9695 -4.2985 3.7753 N.pl3 1 LIG1 -0.3296 6 N 5.1190 -3.9082 0.1681 N.am 1 LIG1 -0.3081 7 C 6.5074 -4.3355 5.1600 C.3 1 LIG1 0.0122 8 C 8.3246 -3.7826 3.6009 C.3 1 LIG1 0.0122 9 C 6.5697 -2.9302 5.7838 C.3 1 LIG1 -0.0372 10 C 8.4320 -2.3599 4.1745 C.3 1 LIG1 -0.0372 11 C 7.9777 -2.3266 5.6438 C.3 1 LIG1 -0.0502 12 C 4.8204 -4.3229 1.5385 C.3 1 LIG1 0.0503 13 C 6.6849 -5.4619 3.0455 C.ar 1 LIG1 0.0347 14 C 5.6993 -5.5017 2.0108 C.ar 1 LIG1 -0.0062 15 C 4.6259 -3.0942 2.4683 C.3 1 LIG1 -0.0279 16 C 3.5681 -2.0626 2.0060 C.3 1 LIG1 -0.0447 17 C 7.4125 -6.6357 3.3577 C.ar 1 LIG1 -0.0403 18 C 5.4975 -6.7221 1.3228 C.ar 1 LIG1 -0.0550 19 C 2.1360 -2.6219 2.0340 C.3 1 LIG1 -0.0626 20 C 3.6590 -0.7839 2.8525 C.3 1 LIG1 -0.0626 21 C 7.1891 -7.8365 2.6636 C.ar 1 LIG1 -0.0600 22 C 6.2296 -7.8790 1.6411 C.ar 1 LIG1 -0.0613 23 C 6.2443 -3.3158 -0.2639 C.2 1 LIG1 0.2178 24 C 6.2018 -2.7391 -1.6800 C.3 1 LIG1 0.0492 25 C 5.1522 -1.6412 -1.7594 C.ar 1 LIG1 -0.0351 26 C 5.3871 -0.3915 -1.1526 C.ar 1 LIG1 -0.0155 27 C 3.9247 -1.8737 -2.4082 C.ar 1 LIG1 -0.0571 28 C 4.4072 0.6220 -1.1791 C.ar 1 LIG1 0.1347 29 C 2.9354 -0.8733 -2.4276 C.ar 1 LIG1 -0.0439 30 C 3.1535 0.3794 -1.8056 C.ar 1 LIG1 0.1003 31 C 2.0524 1.4094 -1.8016 C.2 1 LIG1 0.3404 32 C 5.1695 2.8375 -1.4273 C.3 1 LIG1 0.0868 33 C 6.6716 2.6939 -1.7038 C.3 1 LIG1 -0.0307 34 H 5.4868 -4.7180 5.2032 H 1 LIG1 0.0464 35 H 7.1302 -5.0235 5.7332 H 1 LIG1 0.0464 36 H 9.0340 -4.4369 4.1089 H 1 LIG1 0.0464 37 H 8.5945 -3.7824 2.5449 H 1 LIG1 0.0464 38 H 5.8452 -2.2806 5.2907 H 1 LIG1 0.0280 39 H 6.2821 -2.9740 6.8344 H 1 LIG1 0.0280 40 H 9.4570 -1.9985 4.0894 H 1 LIG1 0.0280 41 H 7.8135 -1.6825 3.5840 H 1 LIG1 0.0280 42 H 7.9888 -1.3031 6.0193 H 1 LIG1 0.0266 43 H 8.6804 -2.8926 6.2564 H 1 LIG1 0.0266 44 H 3.8324 -4.7760 1.4652 H 1 LIG1 0.0549 45 H 4.3552 -3.4365 3.4671 H 1 LIG1 0.0289 46 H 5.5732 -2.5646 2.5628 H 1 LIG1 0.0289 47 H 3.7872 -1.7675 0.9801 H 1 LIG1 0.0296 48 H 8.1561 -6.6210 4.1411 H 1 LIG1 0.0636 49 H 4.3543 -3.9689 -0.4880 H 1 LIG1 0.1493 50 H 4.7645 -6.7758 0.5310 H 1 LIG1 0.0621 51 H 1.4135 -1.8570 1.7480 H 1 LIG1 0.0232 52 H 2.0116 -3.4506 1.3378 H 1 LIG1 0.0232 53 H 1.8674 -2.9755 3.0299 H 1 LIG1 0.0232 54 H 2.9472 -0.0327 2.5088 H 1 LIG1 0.0232 55 H 3.4500 -0.9875 3.9032 H 1 LIG1 0.0232 56 H 4.6536 -0.3409 2.7903 H 1 LIG1 0.0232 57 H 7.7547 -8.7217 2.9145 H 1 LIG1 0.0618 58 H 6.0539 -8.7974 1.1005 H 1 LIG1 0.0618 59 H 7.1774 -2.3301 -1.9461 H 1 LIG1 0.0407 60 H 5.9831 -3.5346 -2.3935 H 1 LIG1 0.0407 61 H 6.3258 -0.2083 -0.6499 H 1 LIG1 0.0657 62 H 3.7275 -2.8272 -2.8759 H 1 LIG1 0.0621 63 H 1.9952 -1.0924 -2.9125 H 1 LIG1 0.0627 64 H 4.6113 2.8520 -2.3648 H 1 LIG1 0.0694 65 H 4.9805 3.7952 -0.9421 H 1 LIG1 0.0694 66 H 7.0352 3.5280 -2.3041 H 1 LIG1 0.0262 67 H 7.2403 2.6788 -0.7739 H 1 LIG1 0.0262 68 H 6.8923 1.7765 -2.2490 H 1 LIG1 0.0262 69 H 0.4814 1.9360 -2.7892 H 1 LIG1 0.2954 @BOND 1 1 23 2 2 2 28 1 3 2 32 1 4 3 31 1 5 3 69 1 6 4 31 2 7 5 7 1 8 5 8 1 9 5 13 1 10 6 23 am 11 6 49 1 12 6 12 1 13 7 9 1 14 7 34 1 15 7 35 1 16 8 10 1 17 8 36 1 18 8 37 1 19 9 11 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 42 1 26 11 43 1 27 12 14 1 28 12 15 1 29 12 44 1 30 13 14 ar 31 13 17 ar 32 14 18 ar 33 15 16 1 34 15 45 1 35 15 46 1 36 16 19 1 37 16 20 1 38 16 47 1 39 17 21 ar 40 17 48 1 41 18 22 ar 42 18 50 1 43 19 51 1 44 19 52 1 45 19 53 1 46 20 54 1 47 20 55 1 48 20 56 1 49 21 22 ar 50 21 57 1 51 22 58 1 52 23 24 1 53 24 25 1 54 24 59 1 55 24 60 1 56 25 26 ar 57 25 27 ar 58 26 28 ar 59 26 61 1 60 27 29 ar 61 27 62 1 62 28 30 ar 63 29 30 ar 64 29 63 1 65 30 31 1 66 32 33 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 33 68 1 @MOLECULE ZOLMITRIPTAN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7207 1.0626 -1.2643 O.3 1 LIG1 -0.4485 2 O -1.0904 2.2229 -0.4978 O.2 1 LIG1 -0.2265 3 N 0.7896 1.7186 0.8008 N.am 1 LIG1 -0.2747 4 N 7.3208 -2.5244 1.4078 N.ar 1 LIG1 -0.3604 5 N 7.8008 1.9835 5.2270 N.3 1 LIG1 -0.3080 6 C 2.0532 1.0446 0.6513 C.3 1 LIG1 0.0644 7 C 2.2016 -0.0910 1.6797 C.3 1 LIG1 -0.0059 8 C 3.5335 -0.8114 1.5692 C.ar 1 LIG1 -0.0448 9 C 5.9647 -0.8420 1.9767 C.ar 1 LIG1 0.0031 10 C 7.3046 -0.4976 2.3742 C.ar 1 LIG1 -0.0211 11 C 1.9712 0.5664 -0.8048 C.3 1 LIG1 0.1127 12 C 5.9988 -2.1298 1.3668 C.ar 1 LIG1 0.0467 13 C 4.7062 -0.2014 2.0657 C.ar 1 LIG1 -0.0491 14 C 7.7524 0.7592 3.0554 C.3 1 LIG1 -0.0129 15 C 3.6027 -2.0876 0.9721 C.ar 1 LIG1 -0.0565 16 C 7.4574 0.7254 4.5656 C.3 1 LIG1 0.0024 17 C 8.1018 -1.5527 2.0085 C.ar 1 LIG1 0.0059 18 C 4.8392 -2.7502 0.8691 C.ar 1 LIG1 -0.0375 19 C 0.0192 1.7216 -0.3367 C.2 1 LIG1 0.4007 20 C 7.2226 1.9907 6.5643 C.3 1 LIG1 -0.0130 21 C 9.2454 2.1439 5.3513 C.3 1 LIG1 -0.0130 22 H 2.8516 1.7786 0.7674 H 1 LIG1 0.0536 23 H 2.1149 0.3118 2.6897 H 1 LIG1 0.0332 24 H 1.3873 -0.8089 1.5693 H 1 LIG1 0.0332 25 H 1.9865 -0.5208 -0.8834 H 1 LIG1 0.0717 26 H 2.7860 0.9689 -1.4072 H 1 LIG1 0.0717 27 H 4.6482 0.7752 2.5236 H 1 LIG1 0.0627 28 H 8.8172 0.9045 2.8760 H 1 LIG1 0.0326 29 H 7.2518 1.6180 2.6065 H 1 LIG1 0.0326 30 H 0.4682 2.1673 1.6462 H 1 LIG1 0.1524 31 H 2.7097 -2.5609 0.5902 H 1 LIG1 0.0621 32 H 6.3891 0.5450 4.6955 H 1 LIG1 0.0429 33 H 7.9750 -0.1087 5.0423 H 1 LIG1 0.0429 34 H 9.1666 -1.6910 2.1284 H 1 LIG1 0.0810 35 H 4.8965 -3.7270 0.4121 H 1 LIG1 0.0638 36 H 7.6934 -3.3949 1.0565 H 1 LIG1 0.1653 37 H 7.4538 2.9246 7.0780 H 1 LIG1 0.0391 38 H 6.1365 1.9048 6.5146 H 1 LIG1 0.0391 39 H 7.6032 1.1653 7.1679 H 1 LIG1 0.0391 40 H 9.4809 3.0619 5.8912 H 1 LIG1 0.0391 41 H 9.6942 1.3089 5.8912 H 1 LIG1 0.0391 42 H 9.7237 2.2174 4.3754 H 1 LIG1 0.0391 @BOND 1 1 11 1 2 1 19 1 3 2 19 2 4 3 6 1 5 3 19 am 6 3 30 1 7 4 12 ar 8 4 17 ar 9 4 36 1 10 5 16 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 11 1 15 6 22 1 16 7 8 1 17 7 23 1 18 7 24 1 19 8 13 ar 20 8 15 ar 21 9 10 ar 22 9 12 ar 23 9 13 ar 24 10 14 1 25 10 17 ar 26 11 25 1 27 11 26 1 28 12 18 ar 29 13 27 1 30 14 16 1 31 14 28 1 32 14 29 1 33 15 18 ar 34 15 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @MOLECULE ZOLMITRIPTAN 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5945 2.4981 -0.3605 O.3 1 LIG1 -0.4485 2 O -0.6002 3.0082 0.0092 O.2 1 LIG1 -0.2265 3 N 0.3552 0.9208 0.4617 N.am 1 LIG1 -0.2747 4 N 7.2378 -2.6816 1.5209 N.ar 1 LIG1 -0.3604 5 N 7.7438 2.0450 5.0624 N.3 1 LIG1 -0.3080 6 C 1.6381 0.2762 0.3514 C.3 1 LIG1 0.0644 7 C 2.1058 -0.2667 1.7135 C.3 1 LIG1 -0.0059 8 C 3.4438 -0.9795 1.6317 C.ar 1 LIG1 -0.0448 9 C 5.8802 -0.9750 2.0084 C.ar 1 LIG1 0.0031 10 C 7.2233 -0.6017 2.3671 C.ar 1 LIG1 -0.0211 11 C 2.5037 1.4169 -0.2013 C.3 1 LIG1 0.1127 12 C 5.9133 -2.2961 1.4743 C.ar 1 LIG1 0.0467 13 C 4.6195 -0.3360 2.0767 C.ar 1 LIG1 -0.0491 14 C 7.6732 0.6950 2.9673 C.3 1 LIG1 -0.0129 15 C 3.5124 -2.2877 1.1092 C.ar 1 LIG1 -0.0565 16 C 7.3976 0.7490 4.4806 C.3 1 LIG1 0.0024 17 C 8.0213 -1.6727 2.0533 C.ar 1 LIG1 0.0059 18 C 4.7508 -2.9499 1.0290 C.ar 1 LIG1 -0.0375 19 C 0.3470 2.2268 0.0356 C.2 1 LIG1 0.4007 20 C 7.1819 2.1292 6.4040 C.3 1 LIG1 -0.0130 21 C 9.1892 2.2173 5.1591 C.3 1 LIG1 -0.0130 22 H 1.5571 -0.5297 -0.3792 H 1 LIG1 0.0536 23 H 2.1670 0.5432 2.4422 H 1 LIG1 0.0332 24 H 1.3683 -0.9694 2.1039 H 1 LIG1 0.0332 25 H 2.9547 1.1530 -1.1582 H 1 LIG1 0.0717 26 H 3.2976 1.7037 0.4885 H 1 LIG1 0.0717 27 H 4.5644 0.6657 2.4773 H 1 LIG1 0.0627 28 H 8.7349 0.8342 2.7658 H 1 LIG1 0.0326 29 H 7.1626 1.5237 2.4752 H 1 LIG1 0.0326 30 H -0.4862 0.4824 0.8067 H 1 LIG1 0.1524 31 H 2.6159 -2.7850 0.7681 H 1 LIG1 0.0621 32 H 6.3318 0.5726 4.6347 H 1 LIG1 0.0429 33 H 7.9249 -0.0538 4.9987 H 1 LIG1 0.0429 34 H 9.0883 -1.7988 2.1668 H 1 LIG1 0.0810 35 H 4.8074 -3.9514 0.6292 H 1 LIG1 0.0638 36 H 7.6106 -3.5693 1.2162 H 1 LIG1 0.1653 37 H 7.4156 3.0926 6.8588 H 1 LIG1 0.0391 38 H 6.0956 2.0369 6.3728 H 1 LIG1 0.0391 39 H 7.5731 1.3421 7.0505 H 1 LIG1 0.0391 40 H 9.4275 3.1664 5.6409 H 1 LIG1 0.0391 41 H 9.6480 1.4172 5.7419 H 1 LIG1 0.0391 42 H 9.6553 2.2345 4.1747 H 1 LIG1 0.0391 @BOND 1 1 11 1 2 1 19 1 3 2 19 2 4 3 6 1 5 3 19 am 6 3 30 1 7 4 12 ar 8 4 17 ar 9 4 36 1 10 5 16 1 11 5 20 1 12 5 21 1 13 6 7 1 14 6 11 1 15 6 22 1 16 7 8 1 17 7 23 1 18 7 24 1 19 8 13 ar 20 8 15 ar 21 9 10 ar 22 9 12 ar 23 9 13 ar 24 10 14 1 25 10 17 ar 26 11 25 1 27 11 26 1 28 12 18 ar 29 13 27 1 30 14 16 1 31 14 28 1 32 14 29 1 33 15 18 ar 34 15 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @MOLECULE TOLTERODINE 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.4949 0.2295 1.7926 O.3 1 LIG1 -0.5065 2 N 2.5738 -0.4247 5.7235 N.3 1 LIG1 -0.2975 3 C 1.1707 -0.5879 5.3144 C.3 1 LIG1 0.0003 4 C 1.1046 -0.8477 3.7991 C.3 1 LIG1 -0.0292 5 C -0.3390 -1.0473 3.2828 C.3 1 LIG1 0.0138 6 C 2.7882 0.8143 6.5057 C.3 1 LIG1 0.0050 7 C 3.0595 -1.7172 6.2521 C.3 1 LIG1 0.0050 8 C -0.4497 -1.0767 1.7550 C.ar 1 LIG1 0.0017 9 C -1.0317 -2.2524 3.9113 C.ar 1 LIG1 -0.0398 10 C 4.2277 0.9917 7.0307 C.3 1 LIG1 -0.0497 11 C 2.4766 2.0548 5.6335 C.3 1 LIG1 -0.0497 12 C 4.5517 -1.9617 5.9615 C.3 1 LIG1 -0.0497 13 C 2.6600 -1.9923 7.7175 C.3 1 LIG1 -0.0497 14 C 0.5115 -1.7679 0.9802 C.ar 1 LIG1 -0.0516 15 C -1.5264 -0.4335 1.0930 C.ar 1 LIG1 0.1206 16 C -0.4664 -3.5438 3.8149 C.ar 1 LIG1 -0.0580 17 C -2.2536 -2.0830 4.5985 C.ar 1 LIG1 -0.0580 18 C 0.4157 -1.8071 -0.4253 C.ar 1 LIG1 -0.0499 19 C -1.6211 -0.4746 -0.3125 C.ar 1 LIG1 -0.0196 20 C -0.6533 -1.1574 -1.0711 C.ar 1 LIG1 -0.0554 21 C -1.1120 -4.6488 4.4025 C.ar 1 LIG1 -0.0615 22 C -2.8993 -3.1884 5.1856 C.ar 1 LIG1 -0.0615 23 C -2.3284 -4.4715 5.0887 C.ar 1 LIG1 -0.0617 24 C 1.4551 -2.5538 -1.2355 C.3 1 LIG1 -0.0397 25 H 0.5606 0.2786 5.5598 H 1 LIG1 0.0427 26 H 0.6957 -1.4059 5.8567 H 1 LIG1 0.0427 27 H 1.7269 -1.7077 3.5537 H 1 LIG1 0.0287 28 H 1.5483 0.0053 3.2834 H 1 LIG1 0.0287 29 H -0.8746 -0.1604 3.6218 H 1 LIG1 0.0399 30 H 2.1130 0.8056 7.3624 H 1 LIG1 0.0457 31 H 2.5683 -2.4900 5.6580 H 1 LIG1 0.0457 32 H 4.3550 1.9741 7.4863 H 1 LIG1 0.0245 33 H 4.4883 0.2761 7.8063 H 1 LIG1 0.0245 34 H 4.9590 0.9149 6.2254 H 1 LIG1 0.0245 35 H 2.6965 2.9757 6.1743 H 1 LIG1 0.0245 36 H 3.0839 2.0587 4.7276 H 1 LIG1 0.0245 37 H 1.4345 2.1318 5.3295 H 1 LIG1 0.0245 38 H 4.7860 -3.0210 6.0683 H 1 LIG1 0.0245 39 H 4.8053 -1.6775 4.9397 H 1 LIG1 0.0245 40 H 5.2197 -1.4315 6.6356 H 1 LIG1 0.0245 41 H 2.9298 -3.0102 7.9992 H 1 LIG1 0.0245 42 H 3.1509 -1.3266 8.4240 H 1 LIG1 0.0245 43 H 1.5854 -1.8935 7.8697 H 1 LIG1 0.0245 44 H 1.3314 -2.2822 1.4575 H 1 LIG1 0.0624 45 H 0.4649 -3.6944 3.2898 H 1 LIG1 0.0620 46 H -2.7024 -1.1036 4.6775 H 1 LIG1 0.0620 47 H -2.4410 0.0161 -0.8163 H 1 LIG1 0.0654 48 H -0.7377 -1.1844 -2.1476 H 1 LIG1 0.0621 49 H -0.6740 -5.6331 4.3258 H 1 LIG1 0.0618 50 H -3.8336 -3.0514 5.7100 H 1 LIG1 0.0618 51 H -2.8238 -5.3192 5.5389 H 1 LIG1 0.0618 52 H 1.5208 -2.1571 -2.2491 H 1 LIG1 0.0278 53 H 2.4398 -2.4670 -0.7753 H 1 LIG1 0.0278 54 H 1.1956 -3.6109 -1.2962 H 1 LIG1 0.0278 55 H -3.1609 0.6064 1.2386 H 1 LIG1 0.2921 @BOND 1 1 15 1 2 1 55 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 25 1 8 3 26 1 9 4 27 1 10 4 28 1 11 4 5 1 12 5 8 1 13 5 9 1 14 5 29 1 15 6 10 1 16 6 11 1 17 6 30 1 18 7 12 1 19 7 13 1 20 7 31 1 21 8 14 ar 22 8 15 ar 23 9 16 ar 24 9 17 ar 25 10 32 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 11 37 1 31 12 38 1 32 12 39 1 33 12 40 1 34 13 41 1 35 13 42 1 36 13 43 1 37 14 18 ar 38 14 44 1 39 15 19 ar 40 16 21 ar 41 16 45 1 42 17 22 ar 43 17 46 1 44 18 20 ar 45 18 24 1 46 19 20 ar 47 19 47 1 48 20 48 1 49 21 23 ar 50 21 49 1 51 22 23 ar 52 22 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 @MOLECULE TOLTERODINE 55 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1462 0.3494 1.7011 O.3 1 LIG1 -0.5065 2 N 2.7671 -0.8865 5.8882 N.3 1 LIG1 -0.2975 3 C 1.6261 -1.6637 5.3813 C.3 1 LIG1 0.0003 4 C 1.4190 -1.3545 3.8875 C.3 1 LIG1 -0.0292 5 C 0.2512 -2.1465 3.2540 C.3 1 LIG1 0.0138 6 C 2.4183 -0.0946 7.0905 C.3 1 LIG1 0.0050 7 C 3.9596 -1.7596 5.9095 C.3 1 LIG1 0.0050 8 C 0.2203 -2.0549 1.7259 C.ar 1 LIG1 0.0017 9 C -1.1234 -1.9014 3.8787 C.ar 1 LIG1 -0.0398 10 C 3.6008 0.6906 7.6937 C.3 1 LIG1 -0.0497 11 C 1.3198 0.9415 6.7495 C.3 1 LIG1 -0.0497 12 C 5.2658 -1.0004 5.6120 C.3 1 LIG1 -0.0497 13 C 4.0445 -2.6799 7.1454 C.3 1 LIG1 -0.0497 14 C 0.3889 -3.2410 0.9752 C.ar 1 LIG1 -0.0516 15 C 0.0245 -0.8302 1.0358 C.ar 1 LIG1 0.1206 16 C -1.5062 -0.6323 4.3715 C.ar 1 LIG1 -0.0580 17 C -2.0408 -2.9723 3.9607 C.ar 1 LIG1 -0.0580 18 C 0.3669 -3.2171 -0.4335 C.ar 1 LIG1 -0.0499 19 C 0.0010 -0.8091 -0.3733 C.ar 1 LIG1 -0.0196 20 C 0.1708 -1.9968 -1.1073 C.ar 1 LIG1 -0.0554 21 C -2.7795 -0.4419 4.9420 C.ar 1 LIG1 -0.0615 22 C -3.3146 -2.7824 4.5303 C.ar 1 LIG1 -0.0615 23 C -3.6844 -1.5168 5.0227 C.ar 1 LIG1 -0.0617 24 C 0.5461 -4.5006 -1.2178 C.3 1 LIG1 -0.0397 25 H 0.7123 -1.4603 5.9344 H 1 LIG1 0.0427 26 H 1.7809 -2.7346 5.5174 H 1 LIG1 0.0427 27 H 2.3348 -1.6077 3.3518 H 1 LIG1 0.0287 28 H 1.2881 -0.2819 3.7516 H 1 LIG1 0.0287 29 H 0.4771 -3.1884 3.4861 H 1 LIG1 0.0399 30 H 2.0365 -0.7727 7.8549 H 1 LIG1 0.0457 31 H 3.8645 -2.4218 5.0472 H 1 LIG1 0.0457 32 H 3.2605 1.3523 8.4906 H 1 LIG1 0.0245 33 H 4.3475 0.0464 8.1509 H 1 LIG1 0.0245 34 H 4.0894 1.3150 6.9450 H 1 LIG1 0.0245 35 H 1.1228 1.5953 7.5995 H 1 LIG1 0.0245 36 H 1.6234 1.5761 5.9160 H 1 LIG1 0.0245 37 H 0.3607 0.4964 6.4932 H 1 LIG1 0.0245 38 H 6.0487 -1.7009 5.3205 H 1 LIG1 0.0245 39 H 5.1351 -0.3017 4.7851 H 1 LIG1 0.0245 40 H 5.6529 -0.4473 6.4639 H 1 LIG1 0.0245 41 H 4.8645 -3.3897 7.0347 H 1 LIG1 0.0245 42 H 4.2198 -2.1334 8.0697 H 1 LIG1 0.0245 43 H 3.1330 -3.2622 7.2785 H 1 LIG1 0.0245 44 H 0.5354 -4.1843 1.4812 H 1 LIG1 0.0624 45 H -0.8312 0.2078 4.3160 H 1 LIG1 0.0620 46 H -1.7698 -3.9477 3.5837 H 1 LIG1 0.0620 47 H -0.1489 0.1222 -0.8997 H 1 LIG1 0.0654 48 H 0.1490 -1.9672 -2.1869 H 1 LIG1 0.0621 49 H -3.0622 0.5309 5.3165 H 1 LIG1 0.0618 50 H -4.0084 -3.6081 4.5887 H 1 LIG1 0.0618 51 H -4.6612 -1.3703 5.4595 H 1 LIG1 0.0618 52 H 0.9506 -4.2994 -2.2102 H 1 LIG1 0.0278 53 H 1.2324 -5.1751 -0.7049 H 1 LIG1 0.0278 54 H -0.4122 -5.0072 -1.3333 H 1 LIG1 0.0278 55 H -0.2750 1.0862 1.1240 H 1 LIG1 0.2921 @BOND 1 1 15 1 2 1 55 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 25 1 8 3 26 1 9 4 27 1 10 4 28 1 11 4 5 1 12 5 8 1 13 5 9 1 14 5 29 1 15 6 10 1 16 6 11 1 17 6 30 1 18 7 12 1 19 7 13 1 20 7 31 1 21 8 14 ar 22 8 15 ar 23 9 16 ar 24 9 17 ar 25 10 32 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 11 37 1 31 12 38 1 32 12 39 1 33 12 40 1 34 13 41 1 35 13 42 1 36 13 43 1 37 14 18 ar 38 14 44 1 39 15 19 ar 40 16 21 ar 41 16 45 1 42 17 22 ar 43 17 46 1 44 18 20 ar 45 18 24 1 46 19 20 ar 47 19 47 1 48 20 48 1 49 21 23 ar 50 21 49 1 51 22 23 ar 52 22 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 @MOLECULE THALIDOMIDE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.0299 -0.2086 -0.8550 O.2 1 LIG1 -0.2733 2 O 1.5631 2.0018 -1.5663 O.2 1 LIG1 -0.2695 3 O -1.4532 2.3069 1.9096 O.2 1 LIG1 -0.2695 4 O -1.8547 -1.7714 3.3422 O.2 1 LIG1 -0.2754 5 N 0.0377 1.7590 0.1880 N.am 1 LIG1 -0.2220 6 N -1.8879 -0.9788 1.2449 N.am 1 LIG1 -0.2548 7 C 0.0364 0.2802 0.2540 C.3 1 LIG1 0.1109 8 C 0.8687 -0.2628 1.4369 C.3 1 LIG1 -0.0170 9 C 0.0563 -0.4814 2.7213 C.3 1 LIG1 0.0265 10 C -1.3800 -0.3291 0.1812 C.2 1 LIG1 0.2402 11 C 0.7991 2.4449 -0.7093 C.2 1 LIG1 0.2545 12 C -0.6770 2.5927 0.9990 C.2 1 LIG1 0.2545 13 C 0.5476 3.8842 -0.4609 C.ar 1 LIG1 0.0494 14 C -0.3463 3.9736 0.5746 C.ar 1 LIG1 0.0494 15 C -1.3045 -1.1340 2.4475 C.2 1 LIG1 0.2193 16 C 1.0706 5.0201 -1.1005 C.ar 1 LIG1 -0.0489 17 C -0.8019 5.2075 1.0675 C.ar 1 LIG1 -0.0489 18 C 0.6319 6.2804 -0.6280 C.ar 1 LIG1 -0.0610 19 C -0.2946 6.3731 0.4447 C.ar 1 LIG1 -0.0610 20 H 0.5283 -0.0937 -0.6460 H 1 LIG1 0.0602 21 H 1.3067 -1.2181 1.1435 H 1 LIG1 0.0293 22 H 1.7153 0.3939 1.6413 H 1 LIG1 0.0293 23 H 0.6232 -1.0981 3.4196 H 1 LIG1 0.0359 24 H -0.1174 0.4694 3.2243 H 1 LIG1 0.0359 25 H -2.8038 -1.3865 1.1310 H 1 LIG1 0.1575 26 H 1.7749 4.9364 -1.9153 H 1 LIG1 0.0625 27 H -1.5068 5.2647 1.8841 H 1 LIG1 0.0625 28 H 1.0065 7.1826 -1.0889 H 1 LIG1 0.0618 29 H -0.6161 7.3449 0.7895 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 11 2 3 3 12 2 4 4 15 2 5 5 11 am 6 5 12 am 7 5 7 1 8 6 10 am 9 6 15 am 10 6 25 1 11 7 8 1 12 7 10 1 13 7 20 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 15 1 18 9 23 1 19 9 24 1 20 11 13 1 21 12 14 1 22 13 14 ar 23 13 16 ar 24 14 17 ar 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 19 ar 30 18 28 1 31 19 29 1 @MOLECULE THALIDOMIDE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4909 -0.3418 1.6708 O.2 1 LIG1 -0.2733 2 O -1.1951 2.2816 2.1240 O.2 1 LIG1 -0.2695 3 O 1.0845 2.0154 -1.8768 O.2 1 LIG1 -0.2695 4 O -2.5982 -1.7641 2.8309 O.2 1 LIG1 -0.2754 5 N -0.0827 1.7534 0.1314 N.am 1 LIG1 -0.2220 6 N -0.5722 -1.0393 2.2002 N.am 1 LIG1 -0.2548 7 C -0.2101 0.2790 0.1024 C.3 1 LIG1 0.1109 8 C -1.6230 -0.1875 -0.3133 C.3 1 LIG1 -0.0170 9 C -2.5796 -0.4048 0.8679 C.3 1 LIG1 0.0265 10 C 0.2947 -0.3992 1.3939 C.2 1 LIG1 0.2402 11 C -0.5771 2.5763 1.1020 C.2 1 LIG1 0.2545 12 C 0.5454 2.4474 -0.8583 C.2 1 LIG1 0.2545 13 C -0.2235 3.9579 0.6988 C.ar 1 LIG1 0.0494 14 C 0.4571 3.8799 -0.4886 C.ar 1 LIG1 0.0494 15 C -1.9052 -1.1294 2.0396 C.2 1 LIG1 0.2193 16 C -0.4849 5.1830 1.3342 C.ar 1 LIG1 -0.0489 17 C 0.9399 5.0195 -1.1527 C.ar 1 LIG1 -0.0489 18 C -0.0115 6.3521 0.6915 C.ar 1 LIG1 -0.0610 19 C 0.6935 6.2712 -0.5390 C.ar 1 LIG1 -0.0610 20 H 0.4620 -0.0983 -0.6708 H 1 LIG1 0.0602 21 H -2.0636 0.5146 -1.0224 H 1 LIG1 0.0293 22 H -1.5319 -1.1295 -0.8563 H 1 LIG1 0.0293 23 H -2.9552 0.5517 1.2302 H 1 LIG1 0.0359 24 H -3.4516 -0.9722 0.5409 H 1 LIG1 0.0359 25 H -0.1833 -1.4933 3.0130 H 1 LIG1 0.1575 26 H -1.0223 5.2313 2.2701 H 1 LIG1 0.0625 27 H 1.4747 4.9448 -2.0884 H 1 LIG1 0.0625 28 H -0.1886 7.3174 1.1424 H 1 LIG1 0.0618 29 H 1.0459 7.1758 -1.0125 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 11 2 3 3 12 2 4 4 15 2 5 5 11 am 6 5 12 am 7 5 7 1 8 6 10 am 9 6 15 am 10 6 25 1 11 7 8 1 12 7 10 1 13 7 20 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 15 1 18 9 23 1 19 9 24 1 20 11 13 1 21 12 14 1 22 13 14 ar 23 13 16 ar 24 14 17 ar 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 19 ar 30 18 28 1 31 19 29 1 @MOLECULE BRINZOLAMIDE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4039 1.9916 0.2878 S.O2 1 LIG1 0.0675 2 S -0.3783 2.1226 3.2581 S.2 1 LIG1 -0.0484 3 S -2.4727 2.7665 5.3987 S.O2 1 LIG1 0.0623 4 O 0.9670 0.6538 0.5279 O.2 1 LIG1 -0.1523 5 O 1.2617 3.1807 0.1699 O.2 1 LIG1 -0.1523 6 O -3.3288 -0.6953 -4.2734 O.3 1 LIG1 -0.3829 7 O -1.4388 3.5443 6.0976 O.2 1 LIG1 -0.1527 8 O -3.8870 3.1695 5.4249 O.2 1 LIG1 -0.1527 9 N -0.6578 1.9406 -1.0731 N.3 1 LIG1 -0.1742 10 N -3.4888 4.2240 -0.1498 N.3 1 LIG1 -0.3084 11 N -2.3654 1.1411 5.9450 N.3 1 LIG1 -0.2030 12 C -2.6319 3.0525 -0.0079 C.3 1 LIG1 0.0498 13 C -1.5578 3.1096 -1.1367 C.3 1 LIG1 0.0401 14 C -2.0312 2.8098 1.3623 C.ar 1 LIG1 0.0063 15 C -0.7563 2.3430 1.5742 C.ar 1 LIG1 0.1491 16 C -1.2478 0.6253 -1.4074 C.3 1 LIG1 0.0227 17 C -2.7263 2.9959 2.5979 C.ar 1 LIG1 -0.0214 18 C -2.1017 0.6284 -2.6898 C.3 1 LIG1 -0.0150 19 C -1.9703 2.6781 3.6973 C.ar 1 LIG1 0.1443 20 C -4.5493 4.0409 -1.1309 C.3 1 LIG1 -0.0064 21 C -2.5398 -0.7825 -3.0990 C.3 1 LIG1 0.0485 22 C -5.3780 5.3249 -1.2283 C.3 1 LIG1 -0.0526 23 C -3.7771 -1.9624 -4.7219 C.3 1 LIG1 0.0364 24 H -3.2668 2.1878 -0.2054 H 1 LIG1 0.0524 25 H -0.9572 4.0128 -1.0187 H 1 LIG1 0.0463 26 H -1.9980 3.1943 -2.1285 H 1 LIG1 0.0463 27 H -0.4337 -0.0896 -1.5314 H 1 LIG1 0.0445 28 H -1.8414 0.2715 -0.5636 H 1 LIG1 0.0445 29 H -3.8647 4.4980 0.7467 H 1 LIG1 0.1225 30 H -3.7467 3.3473 2.6402 H 1 LIG1 0.0646 31 H -2.9969 1.2343 -2.5495 H 1 LIG1 0.0300 32 H -1.5371 1.0791 -3.5070 H 1 LIG1 0.0300 33 H -4.1337 3.7960 -2.1081 H 1 LIG1 0.0421 34 H -5.1898 3.2106 -0.8307 H 1 LIG1 0.0421 35 H -1.6658 -1.4097 -3.2819 H 1 LIG1 0.0560 36 H -3.1162 -1.2437 -2.2953 H 1 LIG1 0.0560 37 H -6.1816 5.2107 -1.9559 H 1 LIG1 0.0242 38 H -5.8328 5.5782 -0.2700 H 1 LIG1 0.0242 39 H -4.7637 6.1690 -1.5437 H 1 LIG1 0.0242 40 H -1.3939 0.8363 5.9969 H 1 LIG1 0.1443 41 H -2.8353 1.0267 6.8424 H 1 LIG1 0.1443 42 H -4.3770 -1.8407 -5.6238 H 1 LIG1 0.0523 43 H -2.9374 -2.6158 -4.9622 H 1 LIG1 0.0523 44 H -4.3970 -2.4510 -3.9690 H 1 LIG1 0.0523 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 15 1 5 2 15 ar 6 2 19 ar 7 3 7 2 8 3 8 2 9 3 11 1 10 3 19 1 11 6 21 1 12 6 23 1 13 9 13 1 14 9 16 1 15 10 20 1 16 10 29 1 17 10 12 1 18 11 40 1 19 11 41 1 20 12 13 1 21 12 14 1 22 12 24 1 23 13 25 1 24 13 26 1 25 14 15 ar 26 14 17 ar 27 16 18 1 28 16 27 1 29 16 28 1 30 17 19 ar 31 17 30 1 32 18 21 1 33 18 31 1 34 18 32 1 35 20 22 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE BRINZOLAMIDE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4971 0.8524 0.6964 S.O2 1 LIG1 0.0675 2 S -0.7920 1.8905 3.5761 S.2 1 LIG1 -0.0484 3 S -2.0000 3.9202 5.5281 S.O2 1 LIG1 0.0623 4 O -0.8812 -0.5105 1.0944 O.2 1 LIG1 -0.1523 5 O 0.9122 1.2245 0.4988 O.2 1 LIG1 -0.1523 6 O -3.5260 -0.9635 -4.4803 O.3 1 LIG1 -0.3829 7 O -0.6464 4.1229 6.0659 O.2 1 LIG1 -0.1527 8 O -2.9734 5.0207 5.4614 O.2 1 LIG1 -0.1527 9 N -1.3740 1.2823 -0.7247 N.3 1 LIG1 -0.1742 10 N -3.8891 2.8627 -0.0990 N.3 1 LIG1 -0.3084 11 N -2.7172 2.6180 6.3892 N.3 1 LIG1 -0.2030 12 C -2.5251 3.3000 0.1819 C.3 1 LIG1 0.0498 13 C -1.5948 2.7258 -0.9242 C.3 1 LIG1 0.0401 14 C -2.0137 3.0167 1.5723 C.ar 1 LIG1 0.0063 15 C -1.1675 1.9817 1.8795 C.ar 1 LIG1 0.1491 16 C -1.1370 0.4985 -1.9438 C.3 1 LIG1 0.0227 17 C -2.3761 3.7614 2.7359 C.ar 1 LIG1 -0.0214 18 C -2.4640 0.1566 -2.6402 C.3 1 LIG1 -0.0150 19 C -1.7965 3.2820 3.8830 C.ar 1 LIG1 0.1443 20 C -4.6152 3.7165 -1.0299 C.3 1 LIG1 -0.0064 21 C -2.2614 -0.6929 -3.8998 C.3 1 LIG1 0.0485 22 C -5.1960 4.9437 -0.3135 C.3 1 LIG1 -0.0526 23 C -3.4273 -1.7495 -5.6552 C.3 1 LIG1 0.0364 24 H -2.5086 4.3839 0.0657 H 1 LIG1 0.0524 25 H -0.6280 3.2304 -0.8954 H 1 LIG1 0.0463 26 H -2.0028 2.9176 -1.9164 H 1 LIG1 0.0463 27 H -0.4695 1.0471 -2.6097 H 1 LIG1 0.0445 28 H -0.6228 -0.4266 -1.6801 H 1 LIG1 0.0445 29 H -4.4088 2.7102 0.7536 H 1 LIG1 0.1225 30 H -3.0438 4.6094 2.6931 H 1 LIG1 0.0646 31 H -3.1103 -0.3800 -1.9444 H 1 LIG1 0.0300 32 H -2.9953 1.0698 -2.9091 H 1 LIG1 0.0300 33 H -3.9845 4.0137 -1.8679 H 1 LIG1 0.0421 34 H -5.4352 3.1319 -1.4479 H 1 LIG1 0.0421 35 H -1.6294 -0.1610 -4.6128 H 1 LIG1 0.0560 36 H -1.7593 -1.6277 -3.6452 H 1 LIG1 0.0560 37 H -5.7882 5.5443 -1.0040 H 1 LIG1 0.0242 38 H -5.8489 4.6491 0.5087 H 1 LIG1 0.0242 39 H -4.4162 5.5881 0.0922 H 1 LIG1 0.0242 40 H -2.0567 1.8506 6.5083 H 1 LIG1 0.1443 41 H -3.0818 2.9324 7.2878 H 1 LIG1 0.1443 42 H -4.4230 -1.9284 -6.0609 H 1 LIG1 0.0523 43 H -2.8381 -1.2428 -6.4206 H 1 LIG1 0.0523 44 H -2.9707 -2.7176 -5.4451 H 1 LIG1 0.0523 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 15 1 5 2 15 ar 6 2 19 ar 7 3 7 2 8 3 8 2 9 3 11 1 10 3 19 1 11 6 21 1 12 6 23 1 13 9 13 1 14 9 16 1 15 10 20 1 16 10 29 1 17 10 12 1 18 11 40 1 19 11 41 1 20 12 13 1 21 12 14 1 22 12 24 1 23 13 25 1 24 13 26 1 25 14 15 ar 26 14 17 ar 27 16 18 1 28 16 27 1 29 16 28 1 30 17 19 ar 31 17 30 1 32 18 21 1 33 18 31 1 34 18 32 1 35 20 22 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 23 42 1 44 23 43 1 45 23 44 1 @MOLECULE RIVASTIGMINE 40 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6391 0.7765 2.1681 O.3 1 LIG1 -0.4114 2 O -0.1596 1.8440 0.2004 O.2 1 LIG1 -0.2258 3 N -1.7956 -3.3017 -2.0390 N.3 1 LIG1 -0.3017 4 N -0.6768 3.0427 2.1454 N.am 1 LIG1 -0.2704 5 C -2.3889 -2.8132 -0.7819 C.3 1 LIG1 0.0323 6 C -1.3406 -2.2821 0.1916 C.ar 1 LIG1 -0.0271 7 C -3.2237 -3.8993 -0.0704 C.3 1 LIG1 -0.0454 8 C -1.4754 -0.9849 0.7295 C.ar 1 LIG1 -0.0145 9 C -0.2376 -3.0792 0.5697 C.ar 1 LIG1 -0.0569 10 C -2.7959 -3.8264 -2.9651 C.3 1 LIG1 -0.0125 11 C -1.1063 -2.2162 -2.7340 C.3 1 LIG1 -0.0125 12 C -0.5070 -0.4766 1.6232 C.ar 1 LIG1 0.1335 13 C 0.7198 -2.5825 1.4746 C.ar 1 LIG1 -0.0580 14 C 0.5829 -1.2852 2.0038 C.ar 1 LIG1 -0.0192 15 C -0.5207 4.3631 1.5280 C.3 1 LIG1 0.0147 16 C -0.4652 1.8793 1.3949 C.2 1 LIG1 0.4079 17 C -1.0352 3.0116 3.5673 C.3 1 LIG1 0.0063 18 C -1.7833 4.7778 0.7597 C.3 1 LIG1 -0.0492 19 H -3.0613 -1.9899 -1.0296 H 1 LIG1 0.0509 20 H -4.0995 -4.1977 -0.6457 H 1 LIG1 0.0248 21 H -2.6312 -4.7920 0.1329 H 1 LIG1 0.0248 22 H -3.5979 -3.5297 0.8848 H 1 LIG1 0.0248 23 H -2.3200 -0.3710 0.4523 H 1 LIG1 0.0657 24 H -0.1256 -4.0750 0.1660 H 1 LIG1 0.0621 25 H -2.3363 -4.0924 -3.9179 H 1 LIG1 0.0391 26 H -3.2566 -4.7362 -2.5820 H 1 LIG1 0.0391 27 H -3.5809 -3.0943 -3.1603 H 1 LIG1 0.0391 28 H -0.6704 -2.5726 -3.6680 H 1 LIG1 0.0391 29 H -1.7886 -1.3978 -2.9686 H 1 LIG1 0.0391 30 H -0.2872 -1.8144 -2.1373 H 1 LIG1 0.0391 31 H 1.5592 -3.1977 1.7635 H 1 LIG1 0.0619 32 H 1.3178 -0.9087 2.7002 H 1 LIG1 0.0654 33 H -0.2883 5.1131 2.2848 H 1 LIG1 0.0463 34 H 0.3366 4.3601 0.8527 H 1 LIG1 0.0463 35 H -1.2498 4.0060 3.9597 H 1 LIG1 0.0429 36 H -1.9284 2.4068 3.7303 H 1 LIG1 0.0429 37 H -0.2208 2.5908 4.1584 H 1 LIG1 0.0429 38 H -1.6594 5.7663 0.3173 H 1 LIG1 0.0245 39 H -2.0065 4.0804 -0.0483 H 1 LIG1 0.0245 40 H -2.6505 4.8157 1.4196 H 1 LIG1 0.0245 @BOND 1 1 12 1 2 1 16 1 3 2 16 2 4 3 10 1 5 3 11 1 6 3 5 1 7 4 15 1 8 4 16 am 9 4 17 1 10 5 6 1 11 5 7 1 12 5 19 1 13 6 8 ar 14 6 9 ar 15 7 20 1 16 7 21 1 17 7 22 1 18 8 12 ar 19 8 23 1 20 9 13 ar 21 9 24 1 22 10 25 1 23 10 26 1 24 10 27 1 25 11 28 1 26 11 29 1 27 11 30 1 28 12 14 ar 29 13 14 ar 30 13 31 1 31 14 32 1 32 15 18 1 33 15 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 @MOLECULE RIVASTIGMINE 40 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7985 1.2658 0.4727 O.3 1 LIG1 -0.4114 2 O -0.1385 1.0361 2.6513 O.2 1 LIG1 -0.2258 3 N -2.6559 -3.2740 -1.4358 N.3 1 LIG1 -0.3017 4 N -1.2849 2.9427 1.9168 N.am 1 LIG1 -0.2704 5 C -1.4791 -3.5311 -0.5871 C.3 1 LIG1 0.0323 6 C -0.5765 -2.3083 -0.4507 C.ar 1 LIG1 -0.0271 7 C -1.8740 -4.0151 0.8244 C.3 1 LIG1 -0.0454 8 C -1.1056 -1.0653 -0.0380 C.ar 1 LIG1 -0.0145 9 C 0.8027 -2.4174 -0.7278 C.ar 1 LIG1 -0.0569 10 C -3.5302 -4.4386 -1.5509 C.3 1 LIG1 -0.0125 11 C -2.2409 -2.9232 -2.7926 C.3 1 LIG1 -0.0125 12 C -0.2648 0.0574 0.1026 C.ar 1 LIG1 0.1335 13 C 1.6422 -1.2934 -0.6059 C.ar 1 LIG1 -0.0580 14 C 1.1091 -0.0559 -0.1979 C.ar 1 LIG1 -0.0192 15 C -1.3112 3.5915 3.2311 C.3 1 LIG1 0.0147 16 C -0.6885 1.6854 1.7583 C.2 1 LIG1 0.4079 17 C -1.9262 3.6584 0.8088 C.3 1 LIG1 0.0063 18 C 0.0083 4.3185 3.5263 C.3 1 LIG1 -0.0492 19 H -0.8963 -4.3249 -1.0577 H 1 LIG1 0.0509 20 H -2.3729 -4.9834 0.8107 H 1 LIG1 0.0248 21 H -0.9883 -4.1374 1.4487 H 1 LIG1 0.0248 22 H -2.5306 -3.3019 1.3239 H 1 LIG1 0.0248 23 H -2.1608 -0.9727 0.1745 H 1 LIG1 0.0657 24 H 1.2215 -3.3628 -1.0404 H 1 LIG1 0.0621 25 H -2.9814 -5.3161 -1.8960 H 1 LIG1 0.0391 26 H -4.0048 -4.6773 -0.5999 H 1 LIG1 0.0391 27 H -4.3383 -4.2449 -2.2575 H 1 LIG1 0.0391 28 H -1.6550 -3.7230 -3.2482 H 1 LIG1 0.0391 29 H -3.1098 -2.7370 -3.4249 H 1 LIG1 0.0391 30 H -1.6411 -2.0132 -2.8055 H 1 LIG1 0.0391 31 H 2.6958 -1.3802 -0.8269 H 1 LIG1 0.0619 32 H 1.7553 0.8052 -0.1103 H 1 LIG1 0.0654 33 H -2.1408 4.2967 3.2919 H 1 LIG1 0.0463 34 H -1.5052 2.8508 4.0088 H 1 LIG1 0.0463 35 H -2.2527 4.6577 1.0982 H 1 LIG1 0.0429 36 H -1.2360 3.7800 -0.0272 H 1 LIG1 0.0429 37 H -2.8024 3.1126 0.4565 H 1 LIG1 0.0429 38 H -0.0293 4.8074 4.4998 H 1 LIG1 0.0245 39 H 0.8516 3.6274 3.5364 H 1 LIG1 0.0245 40 H 0.2110 5.0848 2.7775 H 1 LIG1 0.0245 @BOND 1 1 12 1 2 1 16 1 3 2 16 2 4 3 10 1 5 3 11 1 6 3 5 1 7 4 15 1 8 4 16 am 9 4 17 1 10 5 6 1 11 5 7 1 12 5 19 1 13 6 8 ar 14 6 9 ar 15 7 20 1 16 7 21 1 17 7 22 1 18 8 12 ar 19 8 23 1 20 9 13 ar 21 9 24 1 22 10 25 1 23 10 26 1 24 10 27 1 25 11 28 1 26 11 29 1 27 11 30 1 28 12 14 ar 29 13 14 ar 30 13 31 1 31 14 32 1 32 15 18 1 33 15 33 1 34 15 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 @MOLECULE MONTELUKAST 77 81 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 8.9006 -8.9914 -0.4275 Cl 1 LIG1 -0.0835 2 S -0.7010 1.3074 -1.5505 S.3 1 LIG1 -0.1521 3 O -3.7672 0.1913 0.4279 O.3 1 LIG1 -0.4806 4 O -2.4502 1.6051 1.6751 O.2 1 LIG1 -0.2510 5 O 3.8441 4.2284 2.4924 O.3 1 LIG1 -0.3845 6 N 5.8025 -4.9288 -0.5125 N.ar 1 LIG1 -0.2472 7 C -3.2667 2.4205 -1.6203 C.3 1 LIG1 -0.0102 8 C -4.2187 2.8786 -2.7111 C.3 1 LIG1 -0.0456 9 C -3.9022 1.4163 -2.5653 C.3 1 LIG1 -0.0456 10 C -1.7832 2.7533 -1.7739 C.3 1 LIG1 0.0004 11 C -3.7451 2.5168 -0.1683 C.3 1 LIG1 0.0511 12 C -3.2372 1.4048 0.7530 C.2 1 LIG1 0.3053 13 C 0.4894 1.9408 -0.3309 C.3 1 LIG1 0.0305 14 C 1.4599 2.9615 -0.9607 C.3 1 LIG1 -0.0331 15 C 1.2009 0.7595 0.3162 C.ar 1 LIG1 -0.0339 16 C 2.4763 3.5353 0.0493 C.3 1 LIG1 -0.0260 17 C 2.0554 -0.0720 -0.4410 C.ar 1 LIG1 -0.0504 18 C 1.0058 0.4863 1.6855 C.ar 1 LIG1 -0.0575 19 C 3.3032 4.7378 -0.4250 C.ar 1 LIG1 -0.0414 20 C 3.8887 5.6776 0.4870 C.ar 1 LIG1 -0.0135 21 C 2.7207 -1.1673 0.1516 C.ar 1 LIG1 -0.0247 22 C 1.6623 -0.6018 2.2882 C.ar 1 LIG1 -0.0609 23 C 3.7694 5.5631 2.0281 C.3 1 LIG1 0.0856 24 C 3.5012 4.9123 -1.8176 C.ar 1 LIG1 -0.0582 25 C 2.5155 -1.4238 1.5276 C.ar 1 LIG1 -0.0546 26 C 4.5911 6.7853 -0.0562 C.ar 1 LIG1 -0.0556 27 C 4.2214 6.0052 -2.3242 C.ar 1 LIG1 -0.0615 28 C 3.6013 -1.9958 -0.6933 C.2 1 LIG1 -0.0526 29 C 4.9299 6.2422 2.7917 C.3 1 LIG1 -0.0321 30 C 2.4343 6.1622 2.5088 C.3 1 LIG1 -0.0321 31 C 4.7592 6.9497 -1.4409 C.ar 1 LIG1 -0.0614 32 C 4.3119 -3.0707 -0.2963 C.2 1 LIG1 -0.0357 33 C 5.1919 -3.8989 -1.1406 C.ar 1 LIG1 0.0646 34 C 5.3911 -3.6418 -2.5166 C.ar 1 LIG1 -0.0357 35 C 6.6295 -5.7458 -1.2028 C.ar 1 LIG1 0.0730 36 C 6.2486 -4.4827 -3.2490 C.ar 1 LIG1 -0.0506 37 C 6.8806 -5.5532 -2.5877 C.ar 1 LIG1 0.0005 38 C 7.2686 -6.8216 -0.5515 C.ar 1 LIG1 -0.0174 39 C 7.7459 -6.4144 -3.2931 C.ar 1 LIG1 -0.0512 40 C 8.1336 -7.6843 -1.2519 C.ar 1 LIG1 0.0430 41 C 8.3728 -7.4811 -2.6235 C.ar 1 LIG1 -0.0427 42 H -5.2149 3.2039 -2.4177 H 1 LIG1 0.0271 43 H -3.8029 3.3939 -3.5747 H 1 LIG1 0.0271 44 H -3.2692 0.9634 -3.3259 H 1 LIG1 0.0271 45 H -4.6864 0.7725 -2.1723 H 1 LIG1 0.0271 46 H -1.5961 3.1490 -2.7724 H 1 LIG1 0.0382 47 H -1.5140 3.5473 -1.0773 H 1 LIG1 0.0382 48 H -3.4581 3.4854 0.2427 H 1 LIG1 0.0383 49 H -4.8353 2.4924 -0.1469 H 1 LIG1 0.0383 50 H -0.0874 2.4474 0.4436 H 1 LIG1 0.0461 51 H 1.9831 2.4927 -1.7940 H 1 LIG1 0.0282 52 H 0.8784 3.7823 -1.3810 H 1 LIG1 0.0282 53 H -3.4525 -0.4976 0.9924 H 1 LIG1 0.2951 54 H 1.9070 3.8173 0.9310 H 1 LIG1 0.0314 55 H 3.1680 2.7509 0.3580 H 1 LIG1 0.0314 56 H 2.1996 0.1345 -1.4916 H 1 LIG1 0.0626 57 H 0.3534 1.1092 2.2799 H 1 LIG1 0.0621 58 H 1.5113 -0.8072 3.3377 H 1 LIG1 0.0618 59 H 3.1000 4.2118 -2.5325 H 1 LIG1 0.0620 60 H 3.0027 -2.2491 2.0227 H 1 LIG1 0.0623 61 H 5.0240 7.5430 0.5759 H 1 LIG1 0.0621 62 H 4.3540 6.1214 -3.3898 H 1 LIG1 0.0618 63 H 4.8680 6.0484 3.8637 H 1 LIG1 0.0260 64 H 5.9001 5.8766 2.4521 H 1 LIG1 0.0260 65 H 4.9196 7.3266 2.6859 H 1 LIG1 0.0260 66 H 2.3302 6.0895 3.5920 H 1 LIG1 0.0260 67 H 2.3670 7.2184 2.2460 H 1 LIG1 0.0260 68 H 1.5713 5.6676 2.0658 H 1 LIG1 0.0260 69 H 3.6595 -1.6836 -1.7242 H 1 LIG1 0.0624 70 H 5.3053 7.7994 -1.8234 H 1 LIG1 0.0618 71 H 3.7684 4.2325 3.4341 H 1 LIG1 0.2106 72 H 4.2548 -3.3843 0.7346 H 1 LIG1 0.0639 73 H 4.9058 -2.8211 -3.0212 H 1 LIG1 0.0639 74 H 6.4153 -4.3047 -4.3015 H 1 LIG1 0.0625 75 H 7.0921 -6.9868 0.5012 H 1 LIG1 0.0653 76 H 7.9319 -6.2614 -4.3464 H 1 LIG1 0.0625 77 H 9.0362 -8.1424 -3.1618 H 1 LIG1 0.0632 @BOND 1 1 40 1 2 2 10 1 3 2 13 1 4 3 12 1 5 3 53 1 6 4 12 2 7 5 23 1 8 5 71 1 9 6 33 ar 10 6 35 ar 11 7 8 1 12 7 9 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 42 1 17 8 43 1 18 9 44 1 19 9 45 1 20 10 46 1 21 10 47 1 22 11 12 1 23 11 48 1 24 11 49 1 25 13 14 1 26 13 15 1 27 13 50 1 28 14 16 1 29 14 51 1 30 14 52 1 31 15 17 ar 32 15 18 ar 33 16 19 1 34 16 54 1 35 16 55 1 36 17 21 ar 37 17 56 1 38 18 22 ar 39 18 57 1 40 19 20 ar 41 19 24 ar 42 20 23 1 43 20 26 ar 44 21 25 ar 45 21 28 1 46 22 25 ar 47 22 58 1 48 23 29 1 49 23 30 1 50 24 27 ar 51 24 59 1 52 25 60 1 53 26 31 ar 54 26 61 1 55 27 31 ar 56 27 62 1 57 28 32 2 58 28 69 1 59 29 63 1 60 29 64 1 61 29 65 1 62 30 66 1 63 30 67 1 64 30 68 1 65 31 70 1 66 32 33 1 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C 2.6341 0.4014 -0.9917 C.ar 1 LIG1 -0.0504 18 C 1.8035 1.9000 0.7346 C.ar 1 LIG1 -0.0575 19 C 2.7104 6.1250 -1.2396 C.ar 1 LIG1 -0.0414 20 C 2.7664 6.9411 -0.0636 C.ar 1 LIG1 -0.0135 21 C 3.1717 -0.4627 -0.0129 C.ar 1 LIG1 -0.0247 22 C 2.3362 1.0508 1.7206 C.ar 1 LIG1 -0.0609 23 C 2.8494 6.3637 1.3696 C.3 1 LIG1 0.0856 24 C 2.6444 6.7341 -2.5133 C.ar 1 LIG1 -0.0582 25 C 3.0168 -0.1239 1.3510 C.ar 1 LIG1 -0.0546 26 C 2.7786 8.3504 -0.2386 C.ar 1 LIG1 -0.0556 27 C 2.6411 8.1304 -2.6552 C.ar 1 LIG1 -0.0615 28 C 3.8647 -1.6859 -0.4589 C.2 1 LIG1 -0.0526 29 C 4.2865 5.9064 1.6839 C.3 1 LIG1 -0.0321 30 C 2.3885 7.3487 2.4683 C.3 1 LIG1 -0.0321 31 C 2.7126 8.9397 -1.5132 C.ar 1 LIG1 -0.0614 32 C 4.4153 -2.6278 0.3333 C.2 1 LIG1 -0.0357 33 C 5.1084 -3.8503 -0.1117 C.ar 1 LIG1 0.0646 34 C 5.2699 -4.1813 -1.4769 C.ar 1 LIG1 -0.0357 35 C 6.2376 -5.7860 0.5664 C.ar 1 LIG1 0.0730 36 C 5.9458 -5.3678 -1.8143 C.ar 1 LIG1 -0.0506 37 C 6.4398 -6.1873 -0.7812 C.ar 1 LIG1 0.0005 38 C 6.7371 -6.6154 1.5923 C.ar 1 LIG1 -0.0174 39 C 7.1218 -7.3833 -1.0858 C.ar 1 LIG1 -0.0512 40 C 7.4188 -7.8107 1.2929 C.ar 1 LIG1 0.0430 41 C 7.6115 -8.1954 -0.0467 C.ar 1 LIG1 -0.0427 42 H -4.7123 1.5671 -0.1076 H 1 LIG1 0.0271 43 H -3.9569 3.1190 -0.7324 H 1 LIG1 0.0271 44 H -3.2780 1.9462 -2.8322 H 1 LIG1 0.0271 45 H -4.0340 0.3916 -2.2098 H 1 LIG1 0.0271 46 H -1.6078 3.2600 -0.9075 H 1 LIG1 0.0382 47 H -0.7853 2.0993 0.1000 H 1 LIG1 0.0382 48 H -2.0312 0.3467 1.0433 H 1 LIG1 0.0383 49 H -3.3451 -0.4207 0.1935 H 1 LIG1 0.0383 50 H 2.0122 2.3287 -2.6098 H 1 LIG1 0.0461 51 H 0.8727 4.4683 -2.3128 H 1 LIG1 0.0282 52 H 0.6912 4.2130 -0.6064 H 1 LIG1 0.0282 53 H -1.3322 -2.1373 -2.0802 H 1 LIG1 0.2951 54 H 3.1981 4.1916 -0.3454 H 1 LIG1 0.0314 55 H 3.3865 4.2818 -2.0522 H 1 LIG1 0.0314 56 H 2.7380 0.1500 -2.0373 H 1 LIG1 0.0626 57 H 1.2732 2.7868 1.0426 H 1 LIG1 0.0621 58 H 2.2176 1.2986 2.7651 H 1 LIG1 0.0618 59 H 2.5983 6.1204 -3.4013 H 1 LIG1 0.0620 60 H 3.4094 -0.7539 2.1337 H 1 LIG1 0.0623 61 H 2.8411 9.0234 0.6007 H 1 LIG1 0.0621 62 H 2.5909 8.5775 -3.6370 H 1 LIG1 0.0618 63 H 4.3629 5.4902 2.6891 H 1 LIG1 0.0260 64 H 4.6463 5.1475 0.9912 H 1 LIG1 0.0260 65 H 4.9806 6.7455 1.6260 H 1 LIG1 0.0260 66 H 2.3701 6.8705 3.4489 H 1 LIG1 0.0260 67 H 3.0591 8.2024 2.5649 H 1 LIG1 0.0260 68 H 1.3834 7.7253 2.2732 H 1 LIG1 0.0260 69 H 3.9191 -1.8075 -1.5293 H 1 LIG1 0.0624 70 H 2.7192 10.0152 -1.6128 H 1 LIG1 0.0618 71 H 2.0801 4.9597 2.4517 H 1 LIG1 0.2106 72 H 4.3614 -2.5077 1.4043 H 1 LIG1 0.0639 73 H 4.8904 -3.5519 -2.2666 H 1 LIG1 0.0639 74 H 6.0804 -5.6403 -2.8510 H 1 LIG1 0.0625 75 H 6.5947 -6.3297 2.6241 H 1 LIG1 0.0653 76 H 7.2716 -7.6818 -2.1134 H 1 LIG1 0.0625 77 H 8.1343 -9.1121 -0.2775 H 1 LIG1 0.0632 @BOND 1 1 40 1 2 2 10 1 3 2 13 1 4 3 12 1 5 3 53 1 6 4 12 2 7 5 23 1 8 5 71 1 9 6 33 ar 10 6 35 ar 11 7 8 1 12 7 9 1 13 7 10 1 14 7 11 1 15 8 9 1 16 8 42 1 17 8 43 1 18 9 44 1 19 9 45 1 20 10 46 1 21 10 47 1 22 11 12 1 23 11 48 1 24 11 49 1 25 13 14 1 26 13 15 1 27 13 50 1 28 14 16 1 29 14 51 1 30 14 52 1 31 15 17 ar 32 15 18 ar 33 16 19 1 34 16 54 1 35 16 55 1 36 17 21 ar 37 17 56 1 38 18 22 ar 39 18 57 1 40 19 20 ar 41 19 24 ar 42 20 23 1 43 20 26 ar 44 21 25 ar 45 21 28 1 46 22 25 ar 47 22 58 1 48 23 29 1 49 23 30 1 50 24 27 ar 51 24 59 1 52 25 60 1 53 26 31 ar 54 26 61 1 55 27 31 ar 56 27 62 1 57 28 32 2 58 28 69 1 59 29 63 1 60 29 64 1 61 29 65 1 62 30 66 1 63 30 67 1 64 30 68 1 65 31 70 1 66 32 33 1 67 32 72 1 68 33 34 ar 69 34 36 ar 70 34 73 1 71 35 37 ar 72 35 38 ar 73 36 37 ar 74 36 74 1 75 37 39 ar 76 38 40 ar 77 38 75 1 78 39 41 ar 79 39 76 1 80 40 41 ar 81 41 77 1 @MOLECULE LEVALBUTEROL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1712 1.2640 -0.2861 C.ar 1 LIG1 0.0195 2 C 0.0844 0.0810 0.4790 C.ar 1 LIG1 -0.0472 3 C 0.8298 -0.0644 1.6698 C.ar 1 LIG1 -0.0174 4 C 1.0181 2.3110 0.1480 C.ar 1 LIG1 0.1222 5 N 1.5788 -3.6764 2.6490 N.3 1 LIG1 -0.3086 6 C 1.6699 0.9865 2.0930 C.ar 1 LIG1 -0.0526 7 C 2.2662 -4.8626 2.1125 C.3 1 LIG1 0.0108 8 C 1.7617 2.1692 1.3355 C.ar 1 LIG1 -0.0195 9 C 1.4348 -2.5127 1.7664 C.3 1 LIG1 0.0266 10 C 0.7412 -1.3435 2.4889 C.3 1 LIG1 0.0926 11 O 1.1317 3.4651 -0.5727 O.3 1 LIG1 -0.5064 12 C -0.6595 1.3985 -1.5532 C.3 1 LIG1 0.0727 13 O -0.6033 -1.6980 2.7471 O.3 1 LIG1 -0.3859 14 O 0.1262 1.5745 -2.7134 O.3 1 LIG1 -0.3903 15 C 2.2791 -5.9319 3.2187 C.3 1 LIG1 -0.0473 16 C 1.5188 -5.4199 0.8842 C.3 1 LIG1 -0.0473 17 C 3.7223 -4.5274 1.7304 C.3 1 LIG1 -0.0473 18 H -0.5588 -0.7220 0.1502 H 1 LIG1 0.0626 19 H 2.0148 -3.3918 3.5203 H 1 LIG1 0.1225 20 H 2.2490 0.8909 2.9998 H 1 LIG1 0.0622 21 H 2.4084 2.9687 1.6663 H 1 LIG1 0.0654 22 H 0.8833 -2.7692 0.8621 H 1 LIG1 0.0453 23 H 2.4196 -2.1725 1.4472 H 1 LIG1 0.0453 24 H 1.2252 -1.1712 3.4514 H 1 LIG1 0.0656 25 H 0.7011 3.4052 -1.4127 H 1 LIG1 0.2921 26 H -1.2856 0.5162 -1.6901 H 1 LIG1 0.0608 27 H -1.3339 2.2489 -1.4486 H 1 LIG1 0.0608 28 H -1.0055 -1.9596 1.9336 H 1 LIG1 0.2103 29 H -0.4479 1.6132 -3.4635 H 1 LIG1 0.2098 30 H 2.7738 -6.8448 2.8850 H 1 LIG1 0.0247 31 H 2.8058 -5.5813 4.1072 H 1 LIG1 0.0247 32 H 1.2667 -6.2017 3.5222 H 1 LIG1 0.0247 33 H 1.9573 -6.3618 0.5528 H 1 LIG1 0.0247 34 H 0.4691 -5.6105 1.1108 H 1 LIG1 0.0247 35 H 1.5573 -4.7380 0.0347 H 1 LIG1 0.0247 36 H 4.2679 -5.4265 1.4420 H 1 LIG1 0.0247 37 H 3.7789 -3.8413 0.8852 H 1 LIG1 0.0247 38 H 4.2596 -4.0739 2.5642 H 1 LIG1 0.0247 @BOND 1 1 2 ar 2 1 4 ar 3 1 12 1 4 2 3 ar 5 2 18 1 6 3 10 1 7 3 6 ar 8 4 8 ar 9 4 11 1 10 5 9 1 11 5 7 1 12 5 19 1 13 6 8 ar 14 6 20 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 13 1 23 10 24 1 24 11 25 1 25 12 14 1 26 12 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 @MOLECULE LEVALBUTEROL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1080 1.5369 0.2278 C.ar 1 LIG1 0.0195 2 C 0.3112 0.5789 1.1762 C.ar 1 LIG1 -0.0472 3 C 1.4917 -0.1671 0.9735 C.ar 1 LIG1 -0.0174 4 C 0.6671 1.7461 -0.9374 C.ar 1 LIG1 0.1222 5 N 1.8316 -3.6036 2.5831 N.3 1 LIG1 -0.3086 6 C 2.2532 0.0449 -0.1958 C.ar 1 LIG1 -0.0526 7 C 1.6615 -5.0280 2.2523 C.3 1 LIG1 0.0108 8 C 1.8419 0.9980 -1.1460 C.ar 1 LIG1 -0.0195 9 C 1.6520 -2.6276 1.5031 C.3 1 LIG1 0.0266 10 C 1.9245 -1.1994 2.0038 C.3 1 LIG1 0.0926 11 O 0.2941 2.6703 -1.8707 O.3 1 LIG1 -0.5064 12 C -1.3949 2.3122 0.4660 C.3 1 LIG1 0.0727 13 O 3.3029 -1.0863 2.3023 O.3 1 LIG1 -0.3859 14 O -1.1930 3.7076 0.5480 O.3 1 LIG1 -0.3903 15 C 1.8794 -5.8341 3.5445 C.3 1 LIG1 -0.0473 16 C 0.2396 -5.3026 1.7226 C.3 1 LIG1 -0.0473 17 C 2.7043 -5.4758 1.2079 C.3 1 LIG1 -0.0473 18 H -0.2791 0.4127 2.0656 H 1 LIG1 0.0626 19 H 2.7445 -3.4582 3.0040 H 1 LIG1 0.1225 20 H 3.1556 -0.5237 -0.3679 H 1 LIG1 0.0622 21 H 2.4321 1.1561 -2.0368 H 1 LIG1 0.0654 22 H 0.6290 -2.6771 1.1305 H 1 LIG1 0.0453 23 H 2.3065 -2.8445 0.6593 H 1 LIG1 0.0453 24 H 1.3691 -1.0249 2.9268 H 1 LIG1 0.0656 25 H -0.4253 3.2074 -1.5730 H 1 LIG1 0.2921 26 H -2.0931 2.1015 -0.3447 H 1 LIG1 0.0608 27 H -1.8729 1.9774 1.3871 H 1 LIG1 0.0608 28 H 3.4584 -0.2295 2.6695 H 1 LIG1 0.2103 29 H -2.0221 4.1219 0.7341 H 1 LIG1 0.2098 30 H 1.7650 -6.9047 3.3706 H 1 LIG1 0.0247 31 H 2.8788 -5.6743 3.9512 H 1 LIG1 0.0247 32 H 1.1618 -5.5503 4.3155 H 1 LIG1 0.0247 33 H 0.0735 -6.3711 1.5813 H 1 LIG1 0.0247 34 H -0.5198 -4.9433 2.4181 H 1 LIG1 0.0247 35 H 0.0607 -4.8253 0.7590 H 1 LIG1 0.0247 36 H 2.6595 -6.5536 1.0475 H 1 LIG1 0.0247 37 H 2.5433 -5.0072 0.2371 H 1 LIG1 0.0247 38 H 3.7188 -5.2361 1.5289 H 1 LIG1 0.0247 @BOND 1 1 2 ar 2 1 4 ar 3 1 12 1 4 2 3 ar 5 2 18 1 6 3 10 1 7 3 6 ar 8 4 8 ar 9 4 11 1 10 5 9 1 11 5 7 1 12 5 19 1 13 6 8 ar 14 6 20 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 21 1 19 9 10 1 20 9 22 1 21 9 23 1 22 10 13 1 23 10 24 1 24 11 25 1 25 12 14 1 26 12 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 @MOLECULE CYCLOPENTOLATE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6061 -0.3199 -1.1429 O.3 1 LIG1 -0.3874 2 O -1.4880 -2.4506 -0.9071 O.3 1 LIG1 -0.4629 3 O -2.3935 -2.4691 1.1906 O.2 1 LIG1 -0.2501 4 N -1.9085 -5.4654 -3.0135 N.3 1 LIG1 -0.3051 5 C 0.3438 -0.3501 0.2510 C.3 1 LIG1 0.0830 6 C 1.1898 -1.4877 0.8567 C.3 1 LIG1 -0.0229 7 C 1.0058 0.9108 0.8413 C.3 1 LIG1 -0.0229 8 C 2.6074 -0.9257 1.0490 C.3 1 LIG1 -0.0503 9 C 2.5043 0.5967 0.8825 C.3 1 LIG1 -0.0503 10 C -1.2091 -0.4746 0.4342 C.3 1 LIG1 0.1100 11 C -1.7805 0.2827 1.6364 C.ar 1 LIG1 -0.0310 12 C -1.7626 -1.9093 0.2917 C.2 1 LIG1 0.3174 13 C -2.5678 1.4356 1.4227 C.ar 1 LIG1 -0.0577 14 C -1.5256 -0.1405 2.9619 C.ar 1 LIG1 -0.0577 15 C -1.9142 -3.7702 -1.1985 C.3 1 LIG1 0.1051 16 C -3.0932 2.1535 2.5145 C.ar 1 LIG1 -0.0615 17 C -2.0514 0.5772 4.0534 C.ar 1 LIG1 -0.0615 18 C -2.8353 1.7248 3.8303 C.ar 1 LIG1 -0.0617 19 C -1.4208 -4.1504 -2.6026 C.3 1 LIG1 0.0326 20 C -1.6370 -5.6526 -4.4326 C.3 1 LIG1 -0.0129 21 C -1.2444 -6.5315 -2.2717 C.3 1 LIG1 -0.0129 22 H 0.7935 -1.7647 1.8335 H 1 LIG1 0.0293 23 H 1.1867 -2.3921 0.2463 H 1 LIG1 0.0293 24 H 0.7816 1.8162 0.2756 H 1 LIG1 0.0293 25 H 0.6824 1.0849 1.8667 H 1 LIG1 0.0293 26 H 2.9933 -1.1904 2.0341 H 1 LIG1 0.0266 27 H 3.2941 -1.3404 0.3102 H 1 LIG1 0.0266 28 H 2.9705 0.8957 -0.0572 H 1 LIG1 0.0266 29 H 3.0127 1.1358 1.6825 H 1 LIG1 0.0266 30 H -1.6421 0.0491 -0.4190 H 1 LIG1 0.0491 31 H 1.5399 -0.2458 -1.2676 H 1 LIG1 0.2102 32 H -2.7713 1.7780 0.4186 H 1 LIG1 0.0621 33 H -0.9281 -1.0199 3.1485 H 1 LIG1 0.0621 34 H -1.5145 -4.4517 -0.4471 H 1 LIG1 0.0710 35 H -3.0029 -3.8237 -1.1517 H 1 LIG1 0.0710 36 H -3.6941 3.0342 2.3421 H 1 LIG1 0.0618 37 H -1.8532 0.2465 5.0622 H 1 LIG1 0.0618 38 H -3.2386 2.2754 4.6674 H 1 LIG1 0.0618 39 H -1.7913 -3.4027 -3.3055 H 1 LIG1 0.0460 40 H -0.3312 -4.1146 -2.6508 H 1 LIG1 0.0460 41 H -2.0024 -6.6237 -4.7687 H 1 LIG1 0.0391 42 H -2.1425 -4.8892 -5.0251 H 1 LIG1 0.0391 43 H -0.5681 -5.5975 -4.6450 H 1 LIG1 0.0391 44 H -1.5881 -7.5070 -2.6180 H 1 LIG1 0.0391 45 H -0.1614 -6.4898 -2.3971 H 1 LIG1 0.0391 46 H -1.4682 -6.4731 -1.2070 H 1 LIG1 0.0391 @BOND 1 1 5 1 2 1 31 1 3 2 12 1 4 2 15 1 5 3 12 2 6 4 19 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 22 1 14 6 23 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 12 1 25 10 30 1 26 11 13 ar 27 11 14 ar 28 13 16 ar 29 13 32 1 30 14 17 ar 31 14 33 1 32 15 19 1 33 15 34 1 34 15 35 1 35 16 18 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE CYCLOPENTOLATE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.4968 -0.9477 2.6171 O.3 1 LIG1 -0.3874 2 O -1.0981 -2.8668 -0.3637 O.3 1 LIG1 -0.4629 3 O -2.0107 -0.7700 -0.3465 O.2 1 LIG1 -0.2501 4 N -1.7265 -5.0026 -3.3220 N.3 1 LIG1 -0.3051 5 C 0.8847 -0.8771 1.3398 C.3 1 LIG1 0.0830 6 C 1.0132 0.5675 0.8218 C.3 1 LIG1 -0.0229 7 C 1.8096 -1.6623 0.3897 C.3 1 LIG1 -0.0229 8 C 2.4305 0.6989 0.2416 C.3 1 LIG1 -0.0503 9 C 2.9882 -0.7252 0.1099 C.3 1 LIG1 -0.0503 10 C -0.5624 -1.4494 1.4948 C.3 1 LIG1 0.1100 11 C -1.4161 -0.7137 2.5356 C.ar 1 LIG1 -0.0310 12 C -1.3141 -1.6494 0.1634 C.2 1 LIG1 0.3174 13 C -1.8632 0.6156 2.3456 C.ar 1 LIG1 -0.0577 14 C -1.7612 -1.3846 3.7299 C.ar 1 LIG1 -0.0577 15 C -1.6939 -3.2112 -1.6028 C.3 1 LIG1 0.1051 16 C -2.6400 1.2572 3.3296 C.ar 1 LIG1 -0.0615 17 C -2.5375 -0.7435 4.7147 C.ar 1 LIG1 -0.0615 18 C -2.9775 0.5782 4.5151 C.ar 1 LIG1 -0.0617 19 C -1.2380 -4.6239 -1.9978 C.3 1 LIG1 0.0326 20 C -1.0529 -6.2220 -3.7485 C.3 1 LIG1 -0.0129 21 C -3.1639 -5.2509 -3.3047 C.3 1 LIG1 -0.0129 22 H 0.2967 0.7432 0.0192 H 1 LIG1 0.0293 23 H 0.8189 1.3129 1.5939 H 1 LIG1 0.0293 24 H 2.1246 -2.6248 0.7954 H 1 LIG1 0.0293 25 H 1.3167 -1.8615 -0.5613 H 1 LIG1 0.0293 26 H 2.4031 1.2038 -0.7246 H 1 LIG1 0.0266 27 H 3.0661 1.2932 0.8991 H 1 LIG1 0.0266 28 H 3.7704 -0.8832 0.8534 H 1 LIG1 0.0266 29 H 3.4307 -0.9071 -0.8701 H 1 LIG1 0.0266 30 H -0.4363 -2.4590 1.8879 H 1 LIG1 0.0491 31 H 2.3735 -0.6024 2.5461 H 1 LIG1 0.2102 32 H -1.6203 1.1531 1.4417 H 1 LIG1 0.0621 33 H -1.4275 -2.3979 3.8989 H 1 LIG1 0.0621 34 H -2.7786 -3.1617 -1.5053 H 1 LIG1 0.0710 35 H -1.3951 -2.4925 -2.3675 H 1 LIG1 0.0710 36 H -2.9775 2.2711 3.1735 H 1 LIG1 0.0618 37 H -2.7943 -1.2663 5.6242 H 1 LIG1 0.0618 38 H -3.5729 1.0704 5.2699 H 1 LIG1 0.0618 39 H -0.1470 -4.6365 -2.0095 H 1 LIG1 0.0460 40 H -1.5533 -5.3540 -1.2506 H 1 LIG1 0.0460 41 H -1.3913 -6.5205 -4.7414 H 1 LIG1 0.0391 42 H 0.0253 -6.0671 -3.8026 H 1 LIG1 0.0391 43 H -1.2454 -7.0460 -3.0597 H 1 LIG1 0.0391 44 H -3.5064 -5.5717 -4.2893 H 1 LIG1 0.0391 45 H -3.4256 -6.0282 -2.5852 H 1 LIG1 0.0391 46 H -3.7194 -4.3486 -3.0510 H 1 LIG1 0.0391 @BOND 1 1 5 1 2 1 31 1 3 2 12 1 4 2 15 1 5 3 12 2 6 4 19 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 22 1 14 6 23 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 12 1 25 10 30 1 26 11 13 ar 27 11 14 ar 28 13 16 ar 29 13 32 1 30 14 17 ar 31 14 33 1 32 15 19 1 33 15 34 1 34 15 35 1 35 16 18 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE TIROFIBAN 66 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -3.2625 2.3562 0.4702 S.O2 1 LIG1 0.0301 2 O 4.9813 2.8422 -3.5397 O.3 1 LIG1 -0.4920 3 O -2.8961 3.4422 1.3922 O.2 1 LIG1 -0.1582 4 O -4.6762 2.0621 0.1939 O.2 1 LIG1 -0.1582 5 O -1.2947 5.3213 -1.2306 O.3 1 LIG1 -0.4795 6 O 0.1962 4.3968 0.2569 O.2 1 LIG1 -0.2492 7 N 12.2872 6.8433 -7.2665 N.3 1 LIG1 -0.3160 8 N -2.5249 2.6759 -1.0605 N.3 1 LIG1 -0.1804 9 C 10.2518 5.7577 -5.4400 C.3 1 LIG1 -0.0387 10 C 11.7592 5.4892 -5.2823 C.3 1 LIG1 -0.0376 11 C 9.9698 6.0850 -6.9193 C.3 1 LIG1 -0.0376 12 C 9.4168 4.5724 -4.9143 C.3 1 LIG1 -0.0500 13 C 12.5968 6.6463 -5.8546 C.3 1 LIG1 -0.0039 14 C 10.8853 7.2142 -7.4256 C.3 1 LIG1 -0.0039 15 C 7.9084 4.8593 -4.8233 C.3 1 LIG1 -0.0497 16 C 7.1247 3.6903 -4.2089 C.3 1 LIG1 -0.0186 17 C 5.6203 3.9718 -4.1182 C.3 1 LIG1 0.0896 18 C -1.0836 2.9234 -1.1950 C.3 1 LIG1 0.1289 19 C -0.6887 2.7570 -2.6795 C.3 1 LIG1 -0.0003 20 C -2.4458 0.7881 1.0051 C.3 1 LIG1 0.0817 21 C 3.6149 2.8845 -3.3622 C.ar 1 LIG1 0.1205 22 C -1.3391 1.0416 2.0403 C.3 1 LIG1 -0.0324 23 C 0.8117 2.8034 -2.9219 C.ar 1 LIG1 -0.0451 24 C -0.5935 -0.2425 2.4281 C.3 1 LIG1 -0.0544 25 C 3.0101 1.7506 -2.7824 C.ar 1 LIG1 -0.0197 26 C 2.7965 3.9844 -3.7233 C.ar 1 LIG1 -0.0197 27 C 1.6201 1.7064 -2.5630 C.ar 1 LIG1 -0.0551 28 C 1.4058 3.9412 -3.5046 C.ar 1 LIG1 -0.0551 29 C -0.6446 4.2819 -0.6317 C.2 1 LIG1 0.3238 30 C 0.5134 0.0098 3.4576 C.3 1 LIG1 -0.0652 31 H 10.0077 6.6373 -4.8423 H 1 LIG1 0.0302 32 H 12.0055 5.3487 -4.2293 H 1 LIG1 0.0280 33 H 12.0276 4.5604 -5.7883 H 1 LIG1 0.0280 34 H 10.1148 5.1946 -7.5329 H 1 LIG1 0.0280 35 H 8.9312 6.3865 -7.0521 H 1 LIG1 0.0280 36 H 9.5875 3.6953 -5.5400 H 1 LIG1 0.0268 37 H 9.7756 4.3062 -3.9192 H 1 LIG1 0.0268 38 H 13.6590 6.4219 -5.7548 H 1 LIG1 0.0424 39 H 12.4112 7.5683 -5.3019 H 1 LIG1 0.0424 40 H 10.6852 8.1427 -6.8890 H 1 LIG1 0.0424 41 H 10.6897 7.4068 -8.4807 H 1 LIG1 0.0424 42 H 7.7448 5.7572 -4.2262 H 1 LIG1 0.0266 43 H 7.5094 5.0697 -5.8155 H 1 LIG1 0.0266 44 H 12.8729 7.5773 -7.6392 H 1 LIG1 0.1219 45 H 7.2870 2.7902 -4.8032 H 1 LIG1 0.0298 46 H 7.5106 3.4757 -3.2116 H 1 LIG1 0.0298 47 H 5.4478 4.8579 -3.5052 H 1 LIG1 0.0696 48 H 5.2203 4.1618 -5.1155 H 1 LIG1 0.0696 49 H -0.5626 2.1509 -0.6307 H 1 LIG1 0.0596 50 H -1.1813 3.5134 -3.2928 H 1 LIG1 0.0334 51 H -1.0509 1.7964 -3.0485 H 1 LIG1 0.0334 52 H -3.2158 0.1534 1.4440 H 1 LIG1 0.0515 53 H -2.0689 0.2723 0.1223 H 1 LIG1 0.0515 54 H -2.9519 2.1696 -1.8355 H 1 LIG1 0.1485 55 H -0.6256 1.7671 1.6497 H 1 LIG1 0.0281 56 H -1.7748 1.4927 2.9327 H 1 LIG1 0.0281 57 H -1.2998 -0.9695 2.8305 H 1 LIG1 0.0263 58 H -0.1570 -0.6955 1.5373 H 1 LIG1 0.0263 59 H 1.1772 0.8285 -2.1158 H 1 LIG1 0.0621 60 H 0.7969 4.7892 -3.7824 H 1 LIG1 0.0621 61 H 3.6202 0.9047 -2.5019 H 1 LIG1 0.0654 62 H 3.2113 4.8751 -4.1698 H 1 LIG1 0.0654 63 H 1.0253 -0.9182 3.7132 H 1 LIG1 0.0230 64 H 1.2590 0.7056 3.0717 H 1 LIG1 0.0230 65 H 0.1070 0.4298 4.3781 H 1 LIG1 0.0230 66 H -1.0322 6.1559 -0.8749 H 1 LIG1 0.2951 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 20 1 5 2 17 1 6 2 21 1 7 5 29 1 8 5 66 1 9 6 29 2 10 7 13 1 11 7 14 1 12 7 44 1 13 8 54 1 14 8 18 1 15 9 10 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 11 34 1 24 11 35 1 25 12 15 1 26 12 36 1 27 12 37 1 28 13 38 1 29 13 39 1 30 14 40 1 31 14 41 1 32 15 16 1 33 15 42 1 34 15 43 1 35 16 17 1 36 16 45 1 37 16 46 1 38 17 47 1 39 17 48 1 40 18 19 1 41 18 29 1 42 18 49 1 43 19 23 1 44 19 50 1 45 19 51 1 46 20 22 1 47 20 52 1 48 20 53 1 49 21 25 ar 50 21 26 ar 51 22 24 1 52 22 55 1 53 22 56 1 54 23 27 ar 55 23 28 ar 56 24 30 1 57 24 57 1 58 24 58 1 59 25 27 ar 60 25 61 1 61 26 28 ar 62 26 62 1 63 27 59 1 64 28 60 1 65 30 63 1 66 30 64 1 67 30 65 1 @MOLECULE TIROFIBAN 66 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.9455 3.2683 0.1745 S.O2 1 LIG1 0.0301 2 O 4.5906 2.7077 -4.8790 O.3 1 LIG1 -0.4920 3 O -2.2151 4.5438 0.2355 O.2 1 LIG1 -0.1582 4 O -4.4156 3.2490 0.1717 O.2 1 LIG1 -0.1582 5 O -1.2015 -0.0972 -1.8180 O.3 1 LIG1 -0.4795 6 O 0.4989 0.7516 -0.5231 O.2 1 LIG1 -0.2492 7 N 12.3836 7.3272 -5.9692 N.3 1 LIG1 -0.3160 8 N -2.4441 2.4439 -1.2559 N.3 1 LIG1 -0.1804 9 C 10.2723 5.4538 -5.1384 C.3 1 LIG1 -0.0387 10 C 11.6776 5.0041 -5.5769 C.3 1 LIG1 -0.0376 11 C 9.9801 6.8246 -5.7791 C.3 1 LIG1 -0.0376 12 C 9.2131 4.3877 -5.4845 C.3 1 LIG1 -0.0500 13 C 12.7296 6.0878 -5.2821 C.3 1 LIG1 -0.0039 14 C 11.1052 7.8318 -5.4801 C.3 1 LIG1 -0.0039 15 C 7.8276 4.6587 -4.8741 C.3 1 LIG1 -0.0497 16 C 6.8274 3.5301 -5.1645 C.3 1 LIG1 -0.0186 17 C 5.4442 3.7981 -4.5600 C.3 1 LIG1 0.0896 18 C -1.0323 2.2928 -1.6198 C.3 1 LIG1 0.1289 19 C -0.8683 2.6094 -3.1224 C.3 1 LIG1 -0.0003 20 C -2.3626 2.1519 1.5250 C.3 1 LIG1 0.0817 21 C 3.2881 2.7446 -4.4290 C.ar 1 LIG1 0.1205 22 C -1.0117 2.6007 2.1014 C.3 1 LIG1 -0.0324 23 C 0.5804 2.6562 -3.5817 C.ar 1 LIG1 -0.0451 24 C -0.4591 1.6117 3.1363 C.3 1 LIG1 -0.0544 25 C 2.4656 1.6490 -4.7616 C.ar 1 LIG1 -0.0197 26 C 2.7374 3.8035 -3.6638 C.ar 1 LIG1 -0.0197 27 C 1.1218 1.6016 -4.3440 C.ar 1 LIG1 -0.0551 28 C 1.3934 3.7572 -3.2454 C.ar 1 LIG1 -0.0551 29 C -0.4786 0.9112 -1.2500 C.2 1 LIG1 0.3238 30 C 0.8959 2.0503 3.7018 C.3 1 LIG1 -0.0652 31 H 10.2877 5.5787 -4.0546 H 1 LIG1 0.0302 32 H 11.9521 4.0821 -5.0633 H 1 LIG1 0.0280 33 H 11.6800 4.7750 -6.6437 H 1 LIG1 0.0280 34 H 9.8651 6.7154 -6.8585 H 1 LIG1 0.0280 35 H 9.0384 7.2268 -5.4067 H 1 LIG1 0.0280 36 H 9.1259 4.2932 -6.5678 H 1 LIG1 0.0268 37 H 9.5621 3.4185 -5.1255 H 1 LIG1 0.0268 38 H 13.7106 5.7573 -5.6243 H 1 LIG1 0.0424 39 H 12.8090 6.2679 -4.2091 H 1 LIG1 0.0424 40 H 11.1709 8.0299 -4.4094 H 1 LIG1 0.0424 41 H 10.8922 8.7831 -5.9683 H 1 LIG1 0.0424 42 H 7.9246 4.7867 -3.7953 H 1 LIG1 0.0266 43 H 7.4268 5.5948 -5.2627 H 1 LIG1 0.0266 44 H 13.1030 8.0164 -5.8007 H 1 LIG1 0.1219 45 H 6.7293 3.3987 -6.2428 H 1 LIG1 0.0298 46 H 7.2145 2.5888 -4.7725 H 1 LIG1 0.0298 47 H 5.5299 3.9061 -3.4775 H 1 LIG1 0.0696 48 H 5.0383 4.7261 -4.9660 H 1 LIG1 0.0696 49 H -0.4614 3.0349 -1.0609 H 1 LIG1 0.0596 50 H -1.3155 3.5805 -3.3403 H 1 LIG1 0.0334 51 H -1.4198 1.8881 -3.7275 H 1 LIG1 0.0334 52 H -3.1168 2.1711 2.3118 H 1 LIG1 0.0515 53 H -2.3255 1.1327 1.1413 H 1 LIG1 0.0515 54 H -3.0774 1.7189 -1.5925 H 1 LIG1 0.1485 55 H -0.2872 2.7153 1.2959 H 1 LIG1 0.0281 56 H -1.1202 3.5856 2.5572 H 1 LIG1 0.0281 57 H -1.1718 1.4993 3.9540 H 1 LIG1 0.0263 58 H -0.3534 0.6268 2.6797 H 1 LIG1 0.0263 59 H 0.5108 0.7508 -4.6077 H 1 LIG1 0.0621 60 H 0.9879 4.5707 -2.6616 H 1 LIG1 0.0621 61 H 2.8708 0.8343 -5.3437 H 1 LIG1 0.0654 62 H 3.3255 4.6640 -3.3836 H 1 LIG1 0.0654 63 H 1.2636 1.3296 4.4326 H 1 LIG1 0.0230 64 H 1.6432 2.1336 2.9121 H 1 LIG1 0.0230 65 H 0.8215 3.0185 4.1975 H 1 LIG1 0.0230 66 H -0.8607 -0.9492 -1.5928 H 1 LIG1 0.2951 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 20 1 5 2 17 1 6 2 21 1 7 5 29 1 8 5 66 1 9 6 29 2 10 7 13 1 11 7 14 1 12 7 44 1 13 8 54 1 14 8 18 1 15 9 10 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 11 34 1 24 11 35 1 25 12 15 1 26 12 36 1 27 12 37 1 28 13 38 1 29 13 39 1 30 14 40 1 31 14 41 1 32 15 16 1 33 15 42 1 34 15 43 1 35 16 17 1 36 16 45 1 37 16 46 1 38 17 47 1 39 17 48 1 40 18 19 1 41 18 29 1 42 18 49 1 43 19 23 1 44 19 50 1 45 19 51 1 46 20 22 1 47 20 52 1 48 20 53 1 49 21 25 ar 50 21 26 ar 51 22 24 1 52 22 55 1 53 22 56 1 54 23 27 ar 55 23 28 ar 56 24 30 1 57 24 57 1 58 24 58 1 59 25 27 ar 60 25 61 1 61 26 28 ar 62 26 62 1 63 27 59 1 64 28 60 1 65 30 63 1 66 30 64 1 67 30 65 1 @MOLECULE PIOGLITAZONE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.3027 1.4442 -0.1716 N.am 1 LIG1 -0.2463 2 C 0.0350 0.2753 0.3716 C.2 1 LIG1 0.2789 3 C 0.7178 2.2115 -0.5865 C.2 1 LIG1 0.2336 4 S 1.7544 -0.0014 0.4280 S.3 1 LIG1 -0.0542 5 C 2.1071 1.6008 -0.3284 C.3 1 LIG1 0.0945 6 N 12.3179 1.1873 -0.2748 N.ar 1 LIG1 -0.2595 7 O -0.7762 -0.5442 0.7953 O.2 1 LIG1 -0.2625 8 O 0.5758 3.3084 -1.1227 O.2 1 LIG1 -0.2741 9 C 2.9392 1.4811 -1.6204 C.3 1 LIG1 -0.0069 10 C 11.6801 0.3486 0.5717 C.ar 1 LIG1 0.0445 11 C 13.3296 1.9351 0.2151 C.ar 1 LIG1 0.0310 12 C 4.3499 0.9780 -1.3701 C.ar 1 LIG1 -0.0456 13 C 6.9874 0.0417 -0.8962 C.ar 1 LIG1 0.1205 14 C 10.5461 -0.4663 -0.0205 C.3 1 LIG1 0.0239 15 C 13.7498 1.8844 1.5608 C.ar 1 LIG1 -0.0295 16 H 2.6222 2.2285 0.3995 H 1 LIG1 0.0515 17 C 12.0212 0.2245 1.9350 C.ar 1 LIG1 -0.0400 18 C 4.6982 -0.3525 -1.6777 C.ar 1 LIG1 -0.0551 19 C 5.3223 1.8415 -0.8273 C.ar 1 LIG1 -0.0551 20 C 9.2511 0.3448 -0.1485 C.3 1 LIG1 0.0950 21 C 6.0073 -0.8132 -1.4404 C.ar 1 LIG1 -0.0197 22 C 6.6317 1.3797 -0.5906 C.ar 1 LIG1 -0.0197 23 C 13.0774 1.0085 2.4369 C.ar 1 LIG1 -0.0555 24 O 8.2423 -0.4928 -0.6967 O.3 1 LIG1 -0.4916 25 C 14.8921 2.7521 2.0526 C.3 1 LIG1 -0.0291 26 C 14.4052 4.1026 2.5890 C.3 1 LIG1 -0.0612 27 H -1.2651 1.7302 -0.2732 H 1 LIG1 0.1583 28 H 2.4380 0.8237 -2.3327 H 1 LIG1 0.0329 29 H 3.0134 2.4537 -2.1094 H 1 LIG1 0.0329 30 H 13.8161 2.5949 -0.4882 H 1 LIG1 0.0832 31 H 10.3717 -1.3457 0.6004 H 1 LIG1 0.0361 32 H 10.8495 -0.8379 -1.0002 H 1 LIG1 0.0361 33 H 11.4862 -0.4535 2.5836 H 1 LIG1 0.0636 34 H 3.9628 -1.0258 -2.0931 H 1 LIG1 0.0621 35 H 5.0655 2.8633 -0.5888 H 1 LIG1 0.0621 36 H 9.4177 1.2076 -0.7955 H 1 LIG1 0.0700 37 H 8.9467 0.7075 0.8347 H 1 LIG1 0.0700 38 H 6.2628 -1.8354 -1.6784 H 1 LIG1 0.0654 39 H 7.3454 2.0734 -0.1731 H 1 LIG1 0.0654 40 H 13.3632 0.9390 3.4763 H 1 LIG1 0.0621 41 H 15.4370 2.2185 2.8323 H 1 LIG1 0.0311 42 H 15.5991 2.9106 1.2374 H 1 LIG1 0.0311 43 H 15.2431 4.7075 2.9359 H 1 LIG1 0.0233 44 H 13.8837 4.6683 1.8164 H 1 LIG1 0.0233 45 H 13.7208 3.9700 3.4274 H 1 LIG1 0.0233 @BOND 1 1 2 am 2 1 3 am 3 1 27 1 4 2 4 1 5 2 7 2 6 3 5 1 7 3 8 2 8 4 5 1 9 5 9 1 10 5 16 1 11 6 10 ar 12 6 11 ar 13 9 12 1 14 9 28 1 15 9 29 1 16 10 14 1 17 10 17 ar 18 11 15 ar 19 11 30 1 20 12 18 ar 21 12 19 ar 22 13 21 ar 23 13 24 1 24 13 22 ar 25 14 20 1 26 14 31 1 27 14 32 1 28 15 23 ar 29 15 25 1 30 17 23 ar 31 17 33 1 32 18 21 ar 33 18 34 1 34 19 22 ar 35 19 35 1 36 20 24 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 25 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @MOLECULE PIOGLITAZONE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1906 1.6460 0.0630 N.am 1 LIG1 -0.2463 2 C 0.5321 1.7493 1.1778 C.2 1 LIG1 0.2789 3 C 0.4486 1.1356 -1.0015 C.2 1 LIG1 0.2336 4 S 2.1719 1.1858 1.0056 S.3 1 LIG1 -0.0542 5 C 1.9084 0.7340 -0.7235 C.3 1 LIG1 0.0945 6 N 12.2770 1.3748 -0.3016 N.ar 1 LIG1 -0.2595 7 O 0.1003 2.1998 2.2359 O.2 1 LIG1 -0.2625 8 O -0.0699 0.9901 -2.1065 O.2 1 LIG1 -0.2741 9 C 2.8959 1.4311 -1.6801 C.3 1 LIG1 -0.0069 10 C 11.6761 0.3936 0.4076 C.ar 1 LIG1 0.0445 11 C 13.2521 2.0877 0.3015 C.ar 1 LIG1 0.0310 12 C 4.3296 0.9688 -1.4890 C.ar 1 LIG1 -0.0456 13 C 7.0063 0.0934 -1.1328 C.ar 1 LIG1 0.1205 14 C 10.5823 -0.3762 -0.3078 C.3 1 LIG1 0.0239 15 C 13.6705 1.8600 1.6294 C.ar 1 LIG1 -0.0295 16 H 1.9852 -0.3495 -0.8204 H 1 LIG1 0.0515 17 C 12.0189 0.0871 1.7413 C.ar 1 LIG1 -0.0400 18 C 4.7395 -0.2852 -1.9837 C.ar 1 LIG1 -0.0551 19 C 5.2602 1.7872 -0.8174 C.ar 1 LIG1 -0.0551 20 C 9.2517 0.3856 -0.3280 C.3 1 LIG1 0.0950 21 C 6.0679 -0.7162 -1.8047 C.ar 1 LIG1 -0.0197 22 C 6.5887 1.3550 -0.6385 C.ar 1 LIG1 -0.0197 23 C 13.0366 0.8361 2.3621 C.ar 1 LIG1 -0.0555 24 O 8.2840 -0.4073 -1.0020 O.3 1 LIG1 -0.4916 25 C 14.7705 2.6969 2.2531 C.3 1 LIG1 -0.0291 26 C 14.2207 3.9313 2.9761 C.3 1 LIG1 -0.0612 27 H -1.1543 1.9418 0.0194 H 1 LIG1 0.1583 28 H 2.6165 1.2330 -2.7161 H 1 LIG1 0.0329 29 H 2.8416 2.5138 -1.5555 H 1 LIG1 0.0329 30 H 13.7097 2.8644 -0.2934 H 1 LIG1 0.0832 31 H 10.4469 -1.3440 0.1765 H 1 LIG1 0.0361 32 H 10.9050 -0.5866 -1.3283 H 1 LIG1 0.0361 33 H 11.5138 -0.7017 2.2791 H 1 LIG1 0.0636 34 H 4.0357 -0.9210 -2.5007 H 1 LIG1 0.0621 35 H 4.9576 2.7501 -0.4325 H 1 LIG1 0.0621 36 H 9.3803 1.3405 -0.8405 H 1 LIG1 0.0700 37 H 8.9285 0.5866 0.6948 H 1 LIG1 0.0700 38 H 6.3706 -1.6798 -2.1874 H 1 LIG1 0.0654 39 H 7.2687 2.0114 -0.1174 H 1 LIG1 0.0654 40 H 13.3225 0.6284 3.3828 H 1 LIG1 0.0621 41 H 15.3372 2.0802 2.9518 H 1 LIG1 0.0311 42 H 15.4717 3.0045 1.4764 H 1 LIG1 0.0311 43 H 15.0290 4.5161 3.4154 H 1 LIG1 0.0233 44 H 13.6758 4.5798 2.2895 H 1 LIG1 0.0233 45 H 13.5408 3.6470 3.7798 H 1 LIG1 0.0233 @BOND 1 1 2 am 2 1 3 am 3 1 27 1 4 2 4 1 5 2 7 2 6 3 5 1 7 3 8 2 8 4 5 1 9 5 9 1 10 5 16 1 11 6 10 ar 12 6 11 ar 13 9 12 1 14 9 28 1 15 9 29 1 16 10 14 1 17 10 17 ar 18 11 15 ar 19 11 30 1 20 12 18 ar 21 12 19 ar 22 13 21 ar 23 13 24 1 24 13 22 ar 25 14 20 1 26 14 31 1 27 14 32 1 28 15 23 ar 29 15 25 1 30 17 23 ar 31 17 33 1 32 18 21 ar 33 18 34 1 34 19 22 ar 35 19 35 1 36 20 24 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 25 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @MOLECULE GEMIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1923 1.3833 0.3390 C.ar 1 LIG1 0.1469 2 C 0.3986 0.2193 -0.4373 C.ar 1 LIG1 0.0678 3 C 2.9121 0.5538 -0.2117 C.ar 1 LIG1 0.1221 4 N 1.3165 2.0694 0.8428 N.ar 1 LIG1 -0.3278 5 N -1.0470 1.8570 0.6082 N.ar 1 LIG1 -0.2113 6 N -3.3901 1.7819 0.4831 N.pl3 1 LIG1 -0.3066 7 C 1.7776 -0.2693 -0.7346 C.ar 1 LIG1 0.2050 8 C -2.1422 1.2147 0.1378 C.ar 1 LIG1 0.1595 9 C 2.6022 1.6513 0.5245 C.ar 1 LIG1 0.0245 10 H -6.2111 1.9438 1.1488 H 1 LIG1 0.0390 11 C -4.9035 3.5709 0.8702 C.2 1 LIG1 0.0805 12 C -0.7349 -0.4610 -0.9285 C.ar 1 LIG1 -0.0087 13 C 1.0644 3.2893 1.6113 C.3 1 LIG1 0.0360 14 C -5.6961 2.4103 0.3074 C.3 1 LIG1 0.0301 15 C 4.3219 0.2211 -0.4660 C.2 1 LIG1 0.3420 16 C -2.0204 0.0338 -0.6399 C.ar 1 LIG1 0.1639 17 C -3.4574 3.1465 0.9877 C.3 1 LIG1 0.0554 18 C -4.6195 1.4493 -0.2204 C.3 1 LIG1 0.0232 19 C 0.4475 3.2031 2.9921 C.3 1 LIG1 -0.0302 20 C 1.8915 3.6069 2.8405 C.3 1 LIG1 -0.0302 21 N -5.3935 4.6947 1.1977 N.2 1 LIG1 -0.0923 22 O 1.9520 -1.2991 -1.3879 O.2 1 LIG1 -0.2862 23 O 4.7194 -0.7371 -1.1265 O.2 1 LIG1 -0.2449 24 F -3.0974 -0.6390 -1.1110 F 1 LIG1 -0.2019 25 O 5.2112 1.0863 0.1074 O.3 1 LIG1 -0.4770 26 C -6.7267 2.8264 -0.7609 C.3 1 LIG1 0.0026 27 O -4.4113 5.5610 1.6957 O.2 1 LIG1 -0.3971 28 N -7.5472 1.6934 -1.1467 N.3 1 LIG1 -0.3293 29 C -5.0421 6.7828 2.0338 C.3 1 LIG1 0.1072 30 H 3.3548 2.3095 0.9334 H 1 LIG1 0.0819 31 H -0.6325 -1.3570 -1.5236 H 1 LIG1 0.0655 32 H 0.7686 4.1166 0.9688 H 1 LIG1 0.0528 33 H -3.1358 3.1852 2.0291 H 1 LIG1 0.0527 34 H -2.8288 3.8156 0.3984 H 1 LIG1 0.0527 35 H -4.4643 1.5834 -1.2920 H 1 LIG1 0.0471 36 H -4.9153 0.4156 -0.0408 H 1 LIG1 0.0471 37 H -0.2644 3.9770 3.2712 H 1 LIG1 0.0286 38 H 0.2430 2.2132 3.3956 H 1 LIG1 0.0286 39 H 2.6404 2.8871 3.1650 H 1 LIG1 0.0286 40 H 2.1388 4.6505 3.0237 H 1 LIG1 0.0286 41 H 6.1067 0.8454 -0.0733 H 1 LIG1 0.2954 42 H -7.3876 3.6025 -0.3732 H 1 LIG1 0.0429 43 H -6.2310 3.2352 -1.6422 H 1 LIG1 0.0429 44 H -8.2107 1.9771 -1.8539 H 1 LIG1 0.1182 45 H -6.9720 0.9757 -1.5642 H 1 LIG1 0.1182 46 H -4.3009 7.4794 2.4254 H 1 LIG1 0.0687 47 H -5.5070 7.2444 1.1611 H 1 LIG1 0.0687 48 H -5.8035 6.6373 2.8019 H 1 LIG1 0.0687 @BOND 1 1 2 ar 2 1 4 ar 3 1 5 ar 4 2 7 ar 5 2 12 ar 6 3 9 ar 7 3 15 1 8 3 7 ar 9 4 9 ar 10 4 13 1 11 5 8 ar 12 6 8 1 13 6 17 1 14 6 18 1 15 7 22 2 16 8 16 ar 17 9 30 1 18 10 14 1 19 11 17 1 20 11 21 2 21 11 14 1 22 12 16 ar 23 12 31 1 24 13 19 1 25 13 20 1 26 13 32 1 27 14 18 1 28 14 26 1 29 15 23 2 30 15 25 1 31 16 24 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 19 20 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 21 27 1 42 25 41 1 43 26 28 1 44 26 42 1 45 26 43 1 46 27 29 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @MOLECULE GEMIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1956 1.4238 0.0370 C.ar 1 LIG1 0.1469 2 C 0.3618 0.0207 -0.0234 C.ar 1 LIG1 0.0678 3 C 2.8850 0.3496 0.0578 C.ar 1 LIG1 0.1221 4 N 1.3417 2.2378 0.1449 N.ar 1 LIG1 -0.3278 5 N -1.0261 2.0049 -0.0068 N.ar 1 LIG1 -0.2113 6 N -3.3699 1.9469 -0.1224 N.pl3 1 LIG1 -0.3066 7 C 1.7231 -0.5915 0.0060 C.ar 1 LIG1 0.2050 8 C -2.1433 1.2448 -0.0923 C.ar 1 LIG1 0.1595 9 C 2.6126 1.6781 0.1176 C.ar 1 LIG1 0.0245 10 H -6.1341 2.5718 -0.7400 H 1 LIG1 0.0390 11 C -4.8740 3.6583 0.5506 C.2 1 LIG1 0.0805 12 C -0.7940 -0.7812 -0.1242 C.ar 1 LIG1 -0.0087 13 C 1.1308 3.6857 0.1825 C.3 1 LIG1 0.0360 14 C -5.6903 2.4208 0.2453 C.3 1 LIG1 0.0301 15 C 4.2826 -0.1079 0.0442 C.2 1 LIG1 0.3420 16 C -2.0615 -0.1705 -0.1599 C.ar 1 LIG1 0.1639 17 C -3.4181 3.3413 0.2967 C.3 1 LIG1 0.0554 18 C -4.6425 1.3001 0.1601 C.3 1 LIG1 0.0232 19 C 0.4980 4.3298 1.3990 C.3 1 LIG1 -0.0302 20 C 1.9583 4.5580 1.1046 C.3 1 LIG1 -0.0302 21 N -5.3529 4.7684 0.9362 N.2 1 LIG1 -0.0923 22 O 1.8622 -1.8153 -0.0198 O.2 1 LIG1 -0.2862 23 O 4.6474 -1.2805 -0.0201 O.2 1 LIG1 -0.2449 24 F -3.1595 -0.9563 -0.2664 F 1 LIG1 -0.2019 25 O 5.2006 0.9025 0.1118 O.3 1 LIG1 -0.4770 26 C -6.8016 2.1442 1.2770 C.3 1 LIG1 0.0026 27 O -4.3477 5.7253 1.1285 O.2 1 LIG1 -0.3971 28 N -7.6256 1.0287 0.8505 N.3 1 LIG1 -0.3293 29 C -4.9665 6.9236 1.5600 C.3 1 LIG1 0.1072 30 H 3.3870 2.4306 0.1476 H 1 LIG1 0.0819 31 H -0.7221 -1.8579 -0.1780 H 1 LIG1 0.0655 32 H 0.8742 4.0814 -0.7985 H 1 LIG1 0.0528 33 H -2.8436 3.4982 1.2108 H 1 LIG1 0.0527 34 H -3.0214 3.9893 -0.4855 H 1 LIG1 0.0527 35 H -4.9121 0.5889 -0.6208 H 1 LIG1 0.0471 36 H -4.5676 0.7612 1.1059 H 1 LIG1 0.0471 37 H -0.1854 5.1589 1.2276 H 1 LIG1 0.0286 38 H 0.2503 3.6877 2.2421 H 1 LIG1 0.0286 39 H 2.6750 4.0799 1.7694 H 1 LIG1 0.0286 40 H 2.2453 5.5425 0.7412 H 1 LIG1 0.0286 41 H 6.0875 0.5768 0.1018 H 1 LIG1 0.2954 42 H -6.3766 1.9276 2.2579 H 1 LIG1 0.0429 43 H -7.4464 3.0166 1.3899 H 1 LIG1 0.0429 44 H -8.3707 0.8800 1.5165 H 1 LIG1 0.1182 45 H -8.0682 1.2458 -0.0313 H 1 LIG1 0.1182 46 H -4.2071 7.6891 1.7186 H 1 LIG1 0.0687 47 H -5.6691 7.2985 0.8139 H 1 LIG1 0.0687 48 H -5.4979 6.7790 2.5021 H 1 LIG1 0.0687 @BOND 1 1 2 ar 2 1 4 ar 3 1 5 ar 4 2 7 ar 5 2 12 ar 6 3 9 ar 7 3 15 1 8 3 7 ar 9 4 9 ar 10 4 13 1 11 5 8 ar 12 6 8 1 13 6 17 1 14 6 18 1 15 7 22 2 16 8 16 ar 17 9 30 1 18 10 14 1 19 11 17 1 20 11 21 2 21 11 14 1 22 12 16 ar 23 12 31 1 24 13 19 1 25 13 20 1 26 13 32 1 27 14 18 1 28 14 26 1 29 15 23 2 30 15 25 1 31 16 24 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 19 20 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 21 27 1 42 25 41 1 43 26 28 1 44 26 42 1 45 26 43 1 46 27 29 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @MOLECULE EFAVIRENZ 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.5914 -3.6724 -2.7795 Cl 1 LIG1 -0.0835 2 F -0.4207 0.0440 2.8360 F 1 LIG1 -0.1654 3 F 0.0776 -1.7957 1.8211 F 1 LIG1 -0.1654 4 F 1.6241 -0.3485 2.2426 F 1 LIG1 -0.1654 5 O 0.2510 1.6087 0.7323 O.3 1 LIG1 -0.4168 6 O 1.5014 3.4987 0.8773 O.2 1 LIG1 -0.2261 7 N 2.3045 1.6939 -0.3315 N.am 1 LIG1 -0.2507 8 C -3.8261 -0.3463 -0.7134 C.3 1 LIG1 0.0209 9 C -4.1275 -1.1891 -1.9309 C.3 1 LIG1 -0.0382 10 C -4.4960 -1.6916 -0.5558 C.3 1 LIG1 -0.0382 11 C 0.0863 0.1979 0.5152 C.3 1 LIG1 0.2958 12 C -2.4759 -0.1273 -0.2726 C.1 1 LIG1 -0.0943 13 C 1.0307 -0.3563 -0.5514 C.ar 1 LIG1 0.0397 14 C -1.3198 0.0307 0.0876 C.1 1 LIG1 -0.0407 15 C 2.1328 0.4303 -0.9243 C.ar 1 LIG1 0.0448 16 C 0.3471 -0.4899 1.8834 C.3 1 LIG1 0.4460 17 C 0.8708 -1.6398 -1.1258 C.ar 1 LIG1 -0.0334 18 C 3.0663 -0.0379 -1.8698 C.ar 1 LIG1 -0.0386 19 C 1.3740 2.3474 0.4699 C.2 1 LIG1 0.4065 20 C 1.7975 -2.1105 -2.0768 C.ar 1 LIG1 0.0415 21 C 2.8944 -1.3094 -2.4499 C.ar 1 LIG1 -0.0416 22 H -4.4277 0.5455 -0.5488 H 1 LIG1 0.0433 23 H -4.9375 -0.8617 -2.5795 H 1 LIG1 0.0277 24 H -3.2961 -1.6784 -2.4357 H 1 LIG1 0.0277 25 H -3.9088 -2.5137 -0.1501 H 1 LIG1 0.0277 26 H -5.5512 -1.6984 -0.2901 H 1 LIG1 0.0277 27 H 0.0412 -2.2697 -0.8391 H 1 LIG1 0.0637 28 H 3.1333 2.2221 -0.5625 H 1 LIG1 0.1582 29 H 3.9121 0.5719 -2.1522 H 1 LIG1 0.0637 30 H 3.6069 -1.6711 -3.1766 H 1 LIG1 0.0633 @BOND 1 1 20 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 11 1 6 5 19 1 7 6 19 2 8 7 15 1 9 7 19 am 10 7 28 1 11 8 9 1 12 8 10 1 13 8 12 1 14 8 22 1 15 9 10 1 16 9 23 1 17 9 24 1 18 10 25 1 19 10 26 1 20 11 13 1 21 11 14 1 22 11 16 1 23 12 14 3 24 13 15 ar 25 13 17 ar 26 15 18 ar 27 17 20 ar 28 17 27 1 29 18 21 ar 30 18 29 1 31 20 21 ar 32 21 30 1 @MOLECULE EFAVIRENZ 30 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.6543 -3.8614 -2.5839 Cl 1 LIG1 -0.0835 2 F -0.2322 0.4358 2.6475 F 1 LIG1 -0.1654 3 F 0.2844 -1.4960 1.8327 F 1 LIG1 -0.1654 4 F 1.7963 0.0364 2.0046 F 1 LIG1 -0.1654 5 O 0.2877 1.7582 0.3441 O.3 1 LIG1 -0.4168 6 O 1.4756 3.6884 0.2043 O.2 1 LIG1 -0.2261 7 N 2.2865 1.7773 -0.8221 N.am 1 LIG1 -0.2507 8 C -3.7782 -0.4752 -0.6624 C.3 1 LIG1 0.0209 9 C -4.1036 -1.4088 -1.8052 C.3 1 LIG1 -0.0382 10 C -4.3703 -1.8370 -0.3823 C.3 1 LIG1 -0.0382 11 C 0.1635 0.3272 0.3027 C.3 1 LIG1 0.2958 12 C -2.4184 -0.1656 -0.3154 C.1 1 LIG1 -0.0943 13 C 1.0777 -0.3217 -0.7365 C.ar 1 LIG1 0.0397 14 C -1.2537 0.0684 -0.0328 C.1 1 LIG1 -0.0407 15 C 2.1331 0.4476 -1.2531 C.ar 1 LIG1 0.0448 16 C 0.5101 -0.1847 1.7277 C.3 1 LIG1 0.4460 17 C 0.9376 -1.6686 -1.1474 C.ar 1 LIG1 -0.0334 18 C 3.0389 -0.1019 -2.1817 C.ar 1 LIG1 -0.0386 19 C 1.3708 2.4935 -0.0582 C.2 1 LIG1 0.4065 20 C 1.8364 -2.2214 -2.0808 C.ar 1 LIG1 0.0415 21 C 2.8862 -1.4380 -2.5990 C.ar 1 LIG1 -0.0416 22 H -4.4137 0.3964 -0.5192 H 1 LIG1 0.0433 23 H -4.9636 -1.1624 -2.4248 H 1 LIG1 0.0277 24 H -3.2779 -1.8909 -2.3258 H 1 LIG1 0.0277 25 H -3.7212 -2.6027 0.0391 H 1 LIG1 0.0277 26 H -5.4075 -1.8754 -0.0557 H 1 LIG1 0.0277 27 H 0.1448 -2.2844 -0.7482 H 1 LIG1 0.0637 28 H 3.0847 2.2988 -1.1541 H 1 LIG1 0.1582 29 H 3.8489 0.4949 -2.5751 H 1 LIG1 0.0637 30 H 3.5775 -1.8623 -3.3123 H 1 LIG1 0.0633 @BOND 1 1 20 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 11 1 6 5 19 1 7 6 19 2 8 7 15 1 9 7 19 am 10 7 28 1 11 8 9 1 12 8 10 1 13 8 12 1 14 8 22 1 15 9 10 1 16 9 23 1 17 9 24 1 18 10 25 1 19 10 26 1 20 11 13 1 21 11 14 1 22 11 16 1 23 12 14 3 24 13 15 ar 25 13 17 ar 26 15 18 ar 27 17 20 ar 28 17 27 1 29 18 21 ar 30 18 29 1 31 20 21 ar 32 21 30 1 @MOLECULE RABEPRAZOLE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0017 0.5331 0.7843 S.O 1 LIG1 0.0954 2 O 4.0375 3.7502 3.2271 O.3 1 LIG1 -0.4915 3 O 1.8820 4.7913 7.4376 O.3 1 LIG1 -0.3829 4 O -0.7005 -0.8213 0.6689 O.2 1 LIG1 -0.2488 5 N -0.8301 2.6422 -0.7657 N.ar 1 LIG1 -0.3310 6 N -0.2426 0.8207 -1.9896 N.ar 1 LIG1 -0.2200 7 N 3.0684 -0.2436 2.4060 N.ar 1 LIG1 -0.2585 8 C 1.8001 0.2566 0.4087 C.3 1 LIG1 0.0734 9 C 2.6387 0.7377 1.5818 C.ar 1 LIG1 0.0603 10 C 2.9393 2.1097 1.7915 C.ar 1 LIG1 0.0134 11 C 3.7065 2.4515 2.9330 C.ar 1 LIG1 0.1266 12 C -0.3788 1.3772 -0.7871 C.ar 1 LIG1 0.1981 13 C -1.0247 3.0087 -2.0867 C.ar 1 LIG1 0.0669 14 C 2.9980 4.5066 3.8385 C.3 1 LIG1 0.0917 15 C 2.9292 4.2347 5.3495 C.3 1 LIG1 0.0049 16 C -0.6490 1.8478 -2.8283 C.ar 1 LIG1 0.0900 17 C 2.4638 3.1860 0.8248 C.3 1 LIG1 -0.0345 18 C 4.1686 1.4226 3.7753 C.ar 1 LIG1 -0.0015 19 C 1.8810 5.1027 6.0547 C.3 1 LIG1 0.0504 20 C -1.4723 4.1813 -2.7200 C.ar 1 LIG1 -0.0362 21 C 3.8206 0.0952 3.4715 C.ar 1 LIG1 0.0314 22 C -0.7371 1.9022 -4.2375 C.ar 1 LIG1 -0.0342 23 C -1.5512 4.2105 -4.1261 C.ar 1 LIG1 -0.0597 24 C -1.1851 3.0758 -4.8801 C.ar 1 LIG1 -0.0596 25 C 0.9360 5.5534 8.1668 C.3 1 LIG1 0.0364 26 H 1.9584 -0.8096 0.2414 H 1 LIG1 0.0470 27 H 2.1038 0.7562 -0.5099 H 1 LIG1 0.0470 28 H 3.2122 5.5615 3.6653 H 1 LIG1 0.0697 29 H 2.0317 4.3078 3.3727 H 1 LIG1 0.0697 30 H 2.6983 3.1842 5.5273 H 1 LIG1 0.0320 31 H 3.9080 4.4166 5.7946 H 1 LIG1 0.0320 32 H -0.9937 3.1883 0.0674 H 1 LIG1 0.1679 33 H 2.6374 2.8968 -0.2109 H 1 LIG1 0.0279 34 H 1.3987 3.3705 0.9608 H 1 LIG1 0.0279 35 H 2.9891 4.1283 0.9778 H 1 LIG1 0.0279 36 H 4.7696 1.6486 4.6436 H 1 LIG1 0.0669 37 H 2.1095 6.1598 5.9097 H 1 LIG1 0.0561 38 H 0.8930 4.9162 5.6305 H 1 LIG1 0.0561 39 H -1.7518 5.0471 -2.1381 H 1 LIG1 0.0639 40 H 4.1520 -0.7159 4.1028 H 1 LIG1 0.0831 41 H -0.4595 1.0388 -4.8237 H 1 LIG1 0.0639 42 H -1.8932 5.1037 -4.6286 H 1 LIG1 0.0618 43 H -1.2486 3.1057 -5.9582 H 1 LIG1 0.0618 44 H 0.9768 5.2771 9.2204 H 1 LIG1 0.0523 45 H 1.1462 6.6210 8.0907 H 1 LIG1 0.0523 46 H -0.0783 5.3697 7.8100 H 1 LIG1 0.0523 @BOND 1 1 4 2 2 1 8 1 3 1 12 1 4 2 11 1 5 2 14 1 6 3 19 1 7 3 25 1 8 5 12 ar 9 5 13 ar 10 5 32 1 11 6 12 ar 12 6 16 ar 13 7 9 ar 14 7 21 ar 15 8 9 1 16 8 26 1 17 8 27 1 18 9 10 ar 19 10 11 ar 20 10 17 1 21 11 18 ar 22 13 16 ar 23 13 20 ar 24 14 15 1 25 14 28 1 26 14 29 1 27 15 19 1 28 15 30 1 29 15 31 1 30 16 22 ar 31 17 33 1 32 17 34 1 33 17 35 1 34 18 21 ar 35 18 36 1 36 19 37 1 37 19 38 1 38 20 23 ar 39 20 39 1 40 21 40 1 41 22 24 ar 42 22 41 1 43 23 24 ar 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE RABEPRAZOLE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8789 3.0062 -0.7697 S.O 1 LIG1 0.0954 2 O 1.5120 1.5870 4.5885 O.3 1 LIG1 -0.4915 3 O 2.8543 5.6140 6.9207 O.3 1 LIG1 -0.3829 4 O 3.9554 3.1779 -1.8434 O.2 1 LIG1 -0.2488 5 N 0.2569 3.5775 -1.3542 N.ar 1 LIG1 -0.3310 6 N 1.1583 2.0275 -2.7492 N.ar 1 LIG1 -0.2200 7 N 4.4402 0.9336 1.6623 N.ar 1 LIG1 -0.2585 8 C 2.9369 1.2364 -0.2075 C.3 1 LIG1 0.0734 9 C 3.1656 1.1928 1.2948 C.ar 1 LIG1 0.0603 10 C 2.1208 1.4117 2.2312 C.ar 1 LIG1 0.0134 11 C 2.4496 1.3756 3.6092 C.ar 1 LIG1 0.1266 12 C 1.3237 2.8419 -1.7082 C.ar 1 LIG1 0.1981 13 C -0.7581 3.2398 -2.2334 C.ar 1 LIG1 0.0669 14 C 1.1869 2.9538 4.8176 C.3 1 LIG1 0.0917 15 C 2.2222 3.6241 5.7344 C.3 1 LIG1 0.0049 16 C -0.1632 2.2685 -3.0943 C.ar 1 LIG1 0.0900 17 C 0.6892 1.6711 1.7813 C.3 1 LIG1 -0.0345 18 C 3.7744 1.0841 3.9853 C.ar 1 LIG1 -0.0015 19 C 1.8530 5.0720 6.0762 C.3 1 LIG1 0.0504 20 C -2.0943 3.6487 -2.3871 C.ar 1 LIG1 -0.0362 21 C 4.7309 0.8749 2.9768 C.ar 1 LIG1 0.0314 22 C -0.9591 1.7157 -4.1227 C.ar 1 LIG1 -0.0342 23 C -2.8671 3.0828 -3.4199 C.ar 1 LIG1 -0.0597 24 C -2.3012 2.1210 -4.2829 C.ar 1 LIG1 -0.0596 25 C 2.5886 6.9571 7.2857 C.3 1 LIG1 0.0364 26 H 2.0289 0.6971 -0.4726 H 1 LIG1 0.0470 27 H 3.7522 0.7342 -0.7300 H 1 LIG1 0.0470 28 H 1.0958 3.5056 3.8807 H 1 LIG1 0.0697 29 H 0.2047 2.9845 5.2898 H 1 LIG1 0.0697 30 H 2.3165 3.0480 6.6554 H 1 LIG1 0.0320 31 H 3.2030 3.6107 5.2586 H 1 LIG1 0.0320 32 H 0.2345 4.2439 -0.5963 H 1 LIG1 0.1679 33 H 0.3836 0.9746 1.0014 H 1 LIG1 0.0279 34 H -0.0201 1.5534 2.6001 H 1 LIG1 0.0279 35 H 0.5930 2.6865 1.3983 H 1 LIG1 0.0279 36 H 4.0535 1.0325 5.0272 H 1 LIG1 0.0669 37 H 1.7736 5.6643 5.1631 H 1 LIG1 0.0561 38 H 0.8841 5.1043 6.5772 H 1 LIG1 0.0561 39 H -2.5227 4.3856 -1.7240 H 1 LIG1 0.0639 40 H 5.7575 0.6580 3.2325 H 1 LIG1 0.0831 41 H -0.5351 0.9791 -4.7888 H 1 LIG1 0.0639 42 H -3.8957 3.3860 -3.5519 H 1 LIG1 0.0618 43 H -2.9001 1.6917 -5.0729 H 1 LIG1 0.0618 44 H 3.3849 7.3253 7.9325 H 1 LIG1 0.0523 45 H 2.5425 7.6030 6.4079 H 1 LIG1 0.0523 46 H 1.6474 7.0391 7.8309 H 1 LIG1 0.0523 @BOND 1 1 4 2 2 1 8 1 3 1 12 1 4 2 11 1 5 2 14 1 6 3 19 1 7 3 25 1 8 5 12 ar 9 5 13 ar 10 5 32 1 11 6 12 ar 12 6 16 ar 13 7 9 ar 14 7 21 ar 15 8 9 1 16 8 26 1 17 8 27 1 18 9 10 ar 19 10 11 ar 20 10 17 1 21 11 18 ar 22 13 16 ar 23 13 20 ar 24 14 15 1 25 14 28 1 26 14 29 1 27 15 19 1 28 15 30 1 29 15 31 1 30 16 22 ar 31 17 33 1 32 17 34 1 33 17 35 1 34 18 21 ar 35 18 36 1 36 19 37 1 37 19 38 1 38 20 23 ar 39 20 39 1 40 21 40 1 41 22 24 ar 42 22 41 1 43 23 24 ar 44 23 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE PANTOPRAZOLE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0245 -0.3786 0.0746 S.O 1 LIG1 0.0955 2 F 5.9965 4.6670 2.7164 F 1 LIG1 -0.1663 3 F 7.0726 5.7250 1.1331 F 1 LIG1 -0.1663 4 O -0.7939 2.9507 -0.9844 O.3 1 LIG1 -0.4898 5 O 6.5059 3.5998 0.8247 O.3 1 LIG1 -0.4342 6 O 0.2738 -1.8868 0.0098 O.2 1 LIG1 -0.2488 7 O -3.4490 4.1973 -0.9419 O.3 1 LIG1 -0.4913 8 N 2.0620 1.3040 0.8230 N.ar 1 LIG1 -0.3309 9 N 2.5852 0.0290 -0.9823 N.ar 1 LIG1 -0.2200 10 N -2.9741 0.0825 -1.6398 N.ar 1 LIG1 -0.2551 11 C 3.3494 1.6741 0.4724 C.ar 1 LIG1 0.0704 12 C 1.6860 0.3623 -0.0578 C.ar 1 LIG1 0.1981 13 C 3.6492 0.8572 -0.6582 C.ar 1 LIG1 0.0903 14 C -0.5476 0.1588 -1.6087 C.3 1 LIG1 0.0767 15 C -1.8842 0.8645 -1.4796 C.ar 1 LIG1 0.0990 16 C 4.2745 2.5977 0.9893 C.ar 1 LIG1 0.0057 17 C 4.9206 0.9952 -1.2560 C.ar 1 LIG1 -0.0308 18 C -1.9548 2.2490 -1.1953 C.ar 1 LIG1 0.1837 19 C 5.5404 2.7312 0.3698 C.ar 1 LIG1 0.1289 20 C 5.8540 1.9196 -0.7421 C.ar 1 LIG1 -0.0176 21 C -3.2397 2.8520 -1.1305 C.ar 1 LIG1 0.1647 22 C -4.3723 2.0266 -1.2693 C.ar 1 LIG1 0.0018 23 C -4.1887 0.6550 -1.5221 C.ar 1 LIG1 0.0316 24 C -0.6292 3.4039 0.3520 C.3 1 LIG1 0.0790 25 C 6.1263 4.7852 1.3720 C.3 1 LIG1 0.3893 26 C -2.7256 5.0608 -1.8094 C.3 1 LIG1 0.0790 27 H 0.1752 0.8232 -2.0823 H 1 LIG1 0.0471 28 H -0.6396 -0.7175 -2.2512 H 1 LIG1 0.0471 29 H 1.4944 1.6489 1.5830 H 1 LIG1 0.1679 30 H 4.0093 3.1854 1.8554 H 1 LIG1 0.0675 31 H 5.1783 0.3868 -2.1101 H 1 LIG1 0.0641 32 H 6.8238 2.0100 -1.2096 H 1 LIG1 0.0655 33 H -5.3667 2.4432 -1.2068 H 1 LIG1 0.0670 34 H -5.0405 0.0029 -1.6468 H 1 LIG1 0.0831 35 H 0.3508 3.8688 0.4578 H 1 LIG1 0.0660 36 H -1.3791 4.1412 0.6375 H 1 LIG1 0.0660 37 H -0.6815 2.5725 1.0561 H 1 LIG1 0.0660 38 H 5.1873 5.1420 0.9478 H 1 LIG1 0.1520 39 H -3.2681 6.0006 -1.9105 H 1 LIG1 0.0660 40 H -1.7383 5.2980 -1.4156 H 1 LIG1 0.0660 41 H -2.6128 4.6371 -2.8089 H 1 LIG1 0.0660 @BOND 1 1 6 2 2 1 12 1 3 1 14 1 4 2 25 1 5 3 25 1 6 4 18 1 7 4 24 1 8 5 19 1 9 5 25 1 10 7 21 1 11 7 26 1 12 8 11 ar 13 8 12 ar 14 8 29 1 15 9 12 ar 16 9 13 ar 17 10 15 ar 18 10 23 ar 19 11 13 ar 20 11 16 ar 21 13 17 ar 22 14 15 1 23 14 27 1 24 14 28 1 25 15 18 ar 26 16 19 ar 27 16 30 1 28 17 20 ar 29 17 31 1 30 18 21 ar 31 19 20 ar 32 20 32 1 33 21 22 ar 34 22 23 ar 35 22 33 1 36 23 34 1 37 24 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @MOLECULE PANTOPRAZOLE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4634 -0.6829 -2.7725 S.O 1 LIG1 0.0955 2 F 4.5624 6.0818 -0.4640 F 1 LIG1 -0.1663 3 F 6.3597 5.7440 0.7356 F 1 LIG1 -0.1663 4 O -0.9668 1.4058 0.3899 O.3 1 LIG1 -0.4898 5 O 4.5705 4.4753 1.0837 O.3 1 LIG1 -0.4342 6 O 0.7778 -2.1498 -2.4717 O.2 1 LIG1 -0.2488 7 O -1.3089 4.3133 0.1047 O.3 1 LIG1 -0.4913 8 N 1.9865 1.4470 -1.9442 N.ar 1 LIG1 -0.3309 9 N 1.7390 -0.1441 -0.3412 N.ar 1 LIG1 -0.2200 10 N -1.7538 1.7156 -3.1749 N.ar 1 LIG1 -0.2551 11 C 2.6405 1.9432 -0.8297 C.ar 1 LIG1 0.0704 12 C 1.4825 0.2544 -1.5856 C.ar 1 LIG1 0.1981 13 C 2.4655 0.9269 0.1564 C.ar 1 LIG1 0.0903 14 C -1.1568 -0.2919 -1.9499 C.3 1 LIG1 0.0767 15 C -1.4088 1.2086 -1.9714 C.ar 1 LIG1 0.0990 16 C 3.3405 3.1314 -0.5578 C.ar 1 LIG1 0.0057 17 C 3.0158 1.1465 1.4376 C.ar 1 LIG1 -0.0308 18 C -1.2737 2.0024 -0.8051 C.ar 1 LIG1 0.1837 19 C 3.8924 3.3312 0.7304 C.ar 1 LIG1 0.1289 20 C 3.7155 2.3385 1.7187 C.ar 1 LIG1 -0.0176 21 C -1.4618 3.4068 -0.9212 C.ar 1 LIG1 0.1647 22 C -1.8471 3.9202 -2.1748 C.ar 1 LIG1 0.0018 23 C -1.9799 3.0410 -3.2644 C.ar 1 LIG1 0.0316 24 C -2.1067 1.1514 1.1951 C.3 1 LIG1 0.0790 25 C 5.3077 5.1271 0.1453 C.3 1 LIG1 0.3893 26 C -0.2667 4.0782 1.0419 C.3 1 LIG1 0.0790 27 H -1.9570 -0.8030 -2.4856 H 1 LIG1 0.0471 28 H -1.1530 -0.6899 -0.9357 H 1 LIG1 0.0471 29 H 1.8684 1.8797 -2.8487 H 1 LIG1 0.1679 30 H 3.4337 3.8793 -1.3308 H 1 LIG1 0.0675 31 H 2.8932 0.3984 2.2065 H 1 LIG1 0.0641 32 H 4.1248 2.4929 2.7065 H 1 LIG1 0.0655 33 H -2.0211 4.9783 -2.3033 H 1 LIG1 0.0670 34 H -2.2627 3.4146 -4.2374 H 1 LIG1 0.0831 35 H -2.6461 2.0703 1.4291 H 1 LIG1 0.0660 36 H -2.7927 0.4632 0.6994 H 1 LIG1 0.0660 37 H -1.7946 0.6963 2.1349 H 1 LIG1 0.0660 38 H 5.7014 4.4409 -0.6050 H 1 LIG1 0.1520 39 H 0.0525 5.0299 1.4663 H 1 LIG1 0.0660 40 H -0.6071 3.4544 1.8675 H 1 LIG1 0.0660 41 H 0.6077 3.6172 0.5812 H 1 LIG1 0.0660 @BOND 1 1 6 2 2 1 12 1 3 1 14 1 4 2 25 1 5 3 25 1 6 4 18 1 7 4 24 1 8 5 19 1 9 5 25 1 10 7 21 1 11 7 26 1 12 8 11 ar 13 8 12 ar 14 8 29 1 15 9 12 ar 16 9 13 ar 17 10 15 ar 18 10 23 ar 19 11 13 ar 20 11 16 ar 21 13 17 ar 22 14 15 1 23 14 27 1 24 14 28 1 25 15 18 ar 26 16 19 ar 27 16 30 1 28 17 20 ar 29 17 31 1 30 18 21 ar 31 19 20 ar 32 20 32 1 33 21 22 ar 34 22 23 ar 35 22 33 1 36 23 34 1 37 24 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @MOLECULE LEVOBUPIVACAINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.2941 0.2798 -0.2308 O.2 1 LIG1 -0.2737 2 N 0.3790 1.1054 -1.4738 N.3 1 LIG1 -0.2915 3 N -1.6285 -1.7527 -0.9899 N.am 1 LIG1 -0.2837 4 C 0.0712 -0.0365 -0.5584 C.3 1 LIG1 0.0875 5 C 0.4698 0.3039 0.8961 C.3 1 LIG1 -0.0288 6 C 1.8064 1.4460 -1.4177 C.3 1 LIG1 -0.0004 7 C 1.9470 0.6943 0.9911 C.3 1 LIG1 -0.0500 8 C 2.2294 1.8334 0.0091 C.3 1 LIG1 -0.0401 9 C -0.0401 0.8984 -2.8681 C.3 1 LIG1 -0.0004 10 C -1.4007 -0.4937 -0.5781 C.2 1 LIG1 0.2345 11 C -1.2325 1.8106 -3.1993 C.3 1 LIG1 -0.0404 12 C -1.6879 1.6779 -4.6596 C.3 1 LIG1 -0.0548 13 C -2.8837 -2.4133 -0.9486 C.ar 1 LIG1 0.0393 14 C -2.9176 2.5374 -4.9712 C.3 1 LIG1 -0.0652 15 C -3.0541 -3.4895 -0.0419 C.ar 1 LIG1 -0.0290 16 C -3.9423 -2.0564 -1.8268 C.ar 1 LIG1 -0.0290 17 C -4.2856 -4.1744 0.0105 C.ar 1 LIG1 -0.0571 18 C -5.1684 -2.7500 -1.7562 C.ar 1 LIG1 -0.0571 19 C -1.9315 -3.9122 0.8912 C.3 1 LIG1 -0.0379 20 C -3.7916 -0.9562 -2.8637 C.3 1 LIG1 -0.0379 21 C -5.3416 -3.8022 -0.8397 C.ar 1 LIG1 -0.0611 22 H 0.6792 -0.8868 -0.8754 H 1 LIG1 0.0559 23 H -0.1428 1.1265 1.2695 H 1 LIG1 0.0285 24 H 0.2774 -0.5461 1.5526 H 1 LIG1 0.0285 25 H 2.4078 0.6092 -1.7777 H 1 LIG1 0.0427 26 H 2.0089 2.2919 -2.0767 H 1 LIG1 0.0427 27 H 2.1956 0.9982 2.0083 H 1 LIG1 0.0266 28 H 2.5754 -0.1653 0.7550 H 1 LIG1 0.0266 29 H 3.2905 2.0836 0.0272 H 1 LIG1 0.0278 30 H 1.6941 2.7315 0.3203 H 1 LIG1 0.0278 31 H 0.7664 1.1363 -3.5640 H 1 LIG1 0.0427 32 H -0.2801 -0.1467 -3.0675 H 1 LIG1 0.0427 33 H -2.0699 1.5866 -2.5401 H 1 LIG1 0.0277 34 H -0.9609 2.8484 -3.0012 H 1 LIG1 0.0277 35 H -0.8715 1.9619 -5.3245 H 1 LIG1 0.0263 36 H -1.9158 0.6353 -4.8820 H 1 LIG1 0.0263 37 H -0.8200 -2.3315 -1.1625 H 1 LIG1 0.1549 38 H -3.2155 2.4260 -6.0140 H 1 LIG1 0.0230 39 H -3.7663 2.2489 -4.3503 H 1 LIG1 0.0230 40 H -2.7152 3.5940 -4.7937 H 1 LIG1 0.0230 41 H -4.4270 -4.9895 0.7051 H 1 LIG1 0.0621 42 H -5.9825 -2.4819 -2.4138 H 1 LIG1 0.0621 43 H -2.2362 -4.7389 1.5336 H 1 LIG1 0.0278 44 H -1.0612 -4.2345 0.3190 H 1 LIG1 0.0278 45 H -1.6360 -3.0808 1.5320 H 1 LIG1 0.0278 46 H -2.8012 -0.9805 -3.3172 H 1 LIG1 0.0278 47 H -4.5217 -1.0683 -3.6655 H 1 LIG1 0.0278 48 H -3.9437 0.0206 -2.4052 H 1 LIG1 0.0278 49 H -6.2830 -4.3297 -0.7946 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 6 1 3 2 9 1 4 2 4 1 5 3 10 am 6 3 13 1 7 3 37 1 8 4 5 1 9 4 10 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 9 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 14 1 29 12 35 1 30 12 36 1 31 13 15 ar 32 13 16 ar 33 14 38 1 34 14 39 1 35 14 40 1 36 15 17 ar 37 15 19 1 38 16 18 ar 39 16 20 1 40 17 21 ar 41 17 41 1 42 18 21 ar 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 20 48 1 50 21 49 1 @MOLECULE LEVOBUPIVACAINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7145 -1.7204 -1.0138 O.2 1 LIG1 -0.2737 2 N 0.3919 1.0783 -1.5748 N.3 1 LIG1 -0.2915 3 N -2.5624 -0.5117 -0.4897 N.am 1 LIG1 -0.2837 4 C -0.3669 0.5791 -0.3866 C.3 1 LIG1 0.0875 5 C 0.5920 0.2703 0.7861 C.3 1 LIG1 -0.0288 6 C 1.1600 2.2823 -1.2324 C.3 1 LIG1 -0.0004 7 C 1.4338 1.4952 1.1536 C.3 1 LIG1 -0.0500 8 C 2.1575 2.0003 -0.0965 C.3 1 LIG1 -0.0401 9 C -0.4346 1.3241 -2.7660 C.3 1 LIG1 -0.0004 10 C -1.2376 -0.6632 -0.6592 C.2 1 LIG1 0.2345 11 C -0.1341 0.2672 -3.8413 C.3 1 LIG1 -0.0404 12 C -0.9313 0.4978 -5.1331 C.3 1 LIG1 -0.0548 13 C -3.5204 -1.5569 -0.5487 C.ar 1 LIG1 0.0393 14 C -0.6813 -0.5932 -6.1797 C.3 1 LIG1 -0.0652 15 C -4.1816 -1.9389 0.6455 C.ar 1 LIG1 -0.0290 16 C -3.8650 -2.1826 -1.7772 C.ar 1 LIG1 -0.0290 17 C -5.1493 -2.9641 0.6143 C.ar 1 LIG1 -0.0571 18 C -4.8319 -3.2094 -1.7875 C.ar 1 LIG1 -0.0571 19 C -3.8542 -1.2698 1.9701 C.3 1 LIG1 -0.0379 20 C -3.2368 -1.7663 -3.0964 C.3 1 LIG1 -0.0379 21 C -5.4695 -3.6016 -0.5972 C.ar 1 LIG1 -0.0611 22 H -1.0360 1.3793 -0.0623 H 1 LIG1 0.0559 23 H 0.0296 -0.0578 1.6616 H 1 LIG1 0.0285 24 H 1.2561 -0.5539 0.5198 H 1 LIG1 0.0285 25 H 1.7211 2.6211 -2.1049 H 1 LIG1 0.0427 26 H 0.4848 3.0928 -0.9520 H 1 LIG1 0.0427 27 H 0.7928 2.2807 1.5557 H 1 LIG1 0.0266 28 H 2.1524 1.2427 1.9337 H 1 LIG1 0.0266 29 H 2.8891 1.2606 -0.4247 H 1 LIG1 0.0278 30 H 2.7172 2.9056 0.1399 H 1 LIG1 0.0278 31 H -1.4979 1.3439 -2.5237 H 1 LIG1 0.0427 32 H -0.2289 2.3062 -3.1957 H 1 LIG1 0.0427 33 H 0.9322 0.2772 -4.0713 H 1 LIG1 0.0277 34 H -0.3509 -0.7289 -3.4584 H 1 LIG1 0.0277 35 H -1.9970 0.5378 -4.9071 H 1 LIG1 0.0263 36 H -0.6707 1.4690 -5.5552 H 1 LIG1 0.0263 37 H -2.8776 0.3676 -0.1076 H 1 LIG1 0.1549 38 H -1.2566 -0.4018 -7.0857 H 1 LIG1 0.0230 39 H 0.3721 -0.6389 -6.4574 H 1 LIG1 0.0230 40 H -0.9721 -1.5740 -5.8021 H 1 LIG1 0.0230 41 H -5.6512 -3.2679 1.5214 H 1 LIG1 0.0621 42 H -5.0959 -3.6972 -2.7145 H 1 LIG1 0.0621 43 H -4.4367 -1.6959 2.7874 H 1 LIG1 0.0278 44 H -2.7979 -1.3965 2.2095 H 1 LIG1 0.0278 45 H -4.0728 -0.2028 1.9224 H 1 LIG1 0.0278 46 H -3.1132 -0.6849 -3.1457 H 1 LIG1 0.0278 47 H -2.2615 -2.2368 -3.2174 H 1 LIG1 0.0278 48 H -3.8601 -2.0634 -3.9401 H 1 LIG1 0.0278 49 H -6.2108 -4.3869 -0.6150 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 6 1 3 2 9 1 4 2 4 1 5 3 10 am 6 3 13 1 7 3 37 1 8 4 5 1 9 4 10 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 9 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 14 1 29 12 35 1 30 12 36 1 31 13 15 ar 32 13 16 ar 33 14 38 1 34 14 39 1 35 14 40 1 36 15 17 ar 37 15 19 1 38 16 18 ar 39 16 20 1 40 17 21 ar 41 17 41 1 42 18 21 ar 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 20 48 1 50 21 49 1 @MOLECULE ELETRIPTAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4579 4.0147 0.3120 S.O2 1 LIG1 -0.0028 2 C -4.4743 3.0863 -6.3142 C.ar 1 LIG1 -0.0209 3 N -2.2595 3.3342 -6.5891 N.ar 1 LIG1 -0.3604 4 C -2.4198 3.1150 -5.2359 C.ar 1 LIG1 0.0470 5 C -3.8222 2.9536 -5.0377 C.ar 1 LIG1 0.0029 6 C -3.4833 3.3162 -7.2348 C.ar 1 LIG1 0.0060 7 N -8.1446 4.1645 -6.3965 N.3 1 LIG1 -0.3021 8 C -5.9446 2.9972 -6.5953 C.3 1 LIG1 -0.0100 9 C -6.7198 4.2261 -6.0776 C.3 1 LIG1 0.0142 10 C -4.2645 2.7136 -3.7152 C.ar 1 LIG1 -0.0521 11 O 1.6309 3.2497 -0.1392 O.2 1 LIG1 -0.1693 12 O 0.6338 5.3738 0.8467 O.2 1 LIG1 -0.1693 13 C -0.7442 4.1030 -1.0827 C.3 1 LIG1 0.0748 14 C -0.3860 3.0404 1.5543 C.ar 1 LIG1 0.0882 15 C -1.5016 3.0416 -4.1729 C.ar 1 LIG1 -0.0346 16 C -1.9705 2.8001 -2.8667 C.ar 1 LIG1 -0.0438 17 C -3.3532 2.6382 -2.6424 C.ar 1 LIG1 -0.0578 18 C -0.9954 2.7243 -1.7086 C.3 1 LIG1 -0.0078 19 C -8.6218 5.5215 -6.1666 C.3 1 LIG1 -0.0011 20 C -8.8765 3.2219 -5.5603 C.3 1 LIG1 -0.0125 21 C -6.2742 5.5509 -6.7143 C.3 1 LIG1 -0.0359 22 C -7.5404 6.3974 -6.7940 C.3 1 LIG1 -0.0388 23 C -0.1571 1.6516 1.6376 C.ar 1 LIG1 -0.0369 24 C -1.3152 3.6659 2.4097 C.ar 1 LIG1 -0.0369 25 C -2.0059 2.8983 3.3679 C.ar 1 LIG1 -0.0600 26 C -0.8508 0.8886 2.5973 C.ar 1 LIG1 -0.0600 27 C -1.7726 1.5117 3.4624 C.ar 1 LIG1 -0.0616 28 H -1.3837 3.4887 -7.0677 H 1 LIG1 0.1653 29 H -3.5514 3.4720 -8.3017 H 1 LIG1 0.0810 30 H -6.3357 2.0897 -6.1361 H 1 LIG1 0.0329 31 H -6.1142 2.8831 -7.6669 H 1 LIG1 0.0329 32 H -6.6076 4.3074 -4.9947 H 1 LIG1 0.0466 33 H -5.3200 2.5868 -3.5253 H 1 LIG1 0.0624 34 H -0.3370 4.7880 -1.8263 H 1 LIG1 0.0507 35 H -1.6703 4.5381 -0.7069 H 1 LIG1 0.0507 36 H -0.4459 3.1714 -4.3603 H 1 LIG1 0.0641 37 H -3.7214 2.4563 -1.6431 H 1 LIG1 0.0620 38 H -1.3889 2.0342 -0.9622 H 1 LIG1 0.0329 39 H -0.0571 2.2939 -2.0608 H 1 LIG1 0.0329 40 H -9.6060 5.6893 -6.6051 H 1 LIG1 0.0426 41 H -8.6844 5.7226 -5.0955 H 1 LIG1 0.0426 42 H -9.9427 3.2687 -5.7845 H 1 LIG1 0.0391 43 H -8.5485 2.1992 -5.7442 H 1 LIG1 0.0391 44 H -8.7418 3.4393 -4.4998 H 1 LIG1 0.0391 45 H -5.4953 6.0315 -6.1214 H 1 LIG1 0.0281 46 H -5.8744 5.3932 -7.7171 H 1 LIG1 0.0281 47 H -7.7827 6.6123 -7.8356 H 1 LIG1 0.0278 48 H -7.4387 7.3487 -6.2710 H 1 LIG1 0.0278 49 H 0.5431 1.1695 0.9714 H 1 LIG1 0.0636 50 H -1.4996 4.7275 2.3335 H 1 LIG1 0.0636 51 H -2.7165 3.3725 4.0289 H 1 LIG1 0.0618 52 H -0.6777 -0.1752 2.6686 H 1 LIG1 0.0618 53 H -2.3038 0.9246 4.1971 H 1 LIG1 0.0618 @BOND 1 1 11 2 2 1 12 2 3 1 13 1 4 1 14 1 5 2 5 ar 6 2 8 1 7 2 6 ar 8 3 4 ar 9 3 6 ar 10 3 28 1 11 4 15 ar 12 4 5 ar 13 5 10 ar 14 6 29 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 30 1 20 8 31 1 21 9 21 1 22 9 32 1 23 10 17 ar 24 10 33 1 25 13 18 1 26 13 34 1 27 13 35 1 28 14 23 ar 29 14 24 ar 30 15 16 ar 31 15 36 1 32 16 18 1 33 16 17 ar 34 17 37 1 35 18 38 1 36 18 39 1 37 19 22 1 38 19 40 1 39 19 41 1 40 20 42 1 41 20 43 1 42 20 44 1 43 21 22 1 44 21 45 1 45 21 46 1 46 22 47 1 47 22 48 1 48 23 26 ar 49 23 49 1 50 24 25 ar 51 24 50 1 52 25 27 ar 53 25 51 1 54 26 27 ar 55 26 52 1 56 27 53 1 @MOLECULE ELETRIPTAN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.4305 4.0750 0.4637 S.O2 1 LIG1 -0.0028 2 C -4.4880 3.1326 -6.1718 C.ar 1 LIG1 -0.0209 3 N -2.2993 3.5540 -6.4457 N.ar 1 LIG1 -0.3604 4 C -2.4306 3.2542 -5.1050 C.ar 1 LIG1 0.0470 5 C -3.8160 2.9817 -4.9071 C.ar 1 LIG1 0.0029 6 C -3.5246 3.4812 -7.0843 C.ar 1 LIG1 0.0060 7 N -8.1340 4.1221 -6.7858 N.3 1 LIG1 -0.3021 8 C -5.9497 2.9530 -6.4559 C.3 1 LIG1 -0.0100 9 C -6.7003 4.2964 -6.5619 C.3 1 LIG1 0.0142 10 C -4.2261 2.6436 -3.5955 C.ar 1 LIG1 -0.0521 11 O 1.6503 3.4188 -0.0323 O.2 1 LIG1 -0.1693 12 O 0.5149 5.4146 1.0657 O.2 1 LIG1 -0.1693 13 C -0.7878 4.1476 -0.9177 C.3 1 LIG1 0.0748 14 C -0.3310 2.9822 1.6598 C.ar 1 LIG1 0.0882 15 C -1.4989 3.1931 -4.0530 C.ar 1 LIG1 -0.0346 16 C -1.9359 2.8520 -2.7582 C.ar 1 LIG1 -0.0438 17 C -3.3011 2.5797 -2.5338 C.ar 1 LIG1 -0.0578 18 C -0.9464 2.7879 -1.6117 C.3 1 LIG1 -0.0078 19 C -8.7015 5.4351 -6.5095 C.3 1 LIG1 -0.0011 20 C -8.4548 3.7084 -8.1458 C.3 1 LIG1 -0.0125 21 C -6.6500 5.1371 -5.2776 C.3 1 LIG1 -0.0359 22 C -7.9773 5.8873 -5.2438 C.3 1 LIG1 -0.0388 23 C -0.0040 1.6106 1.6711 C.ar 1 LIG1 -0.0369 24 C -1.2940 3.4964 2.5511 C.ar 1 LIG1 -0.0369 25 C -1.9200 2.6346 3.4730 C.ar 1 LIG1 -0.0600 26 C -0.6332 0.7531 2.5948 C.ar 1 LIG1 -0.0600 27 C -1.5886 1.2649 3.4956 C.ar 1 LIG1 -0.0616 28 H -1.4414 3.7956 -6.9205 H 1 LIG1 0.1653 29 H -3.6136 3.6862 -8.1413 H 1 LIG1 0.0810 30 H -6.4078 2.3384 -5.6800 H 1 LIG1 0.0329 31 H -6.0627 2.3894 -7.3817 H 1 LIG1 0.0329 32 H -6.2870 4.8880 -7.3812 H 1 LIG1 0.0466 33 H -5.2677 2.4322 -3.4045 H 1 LIG1 0.0624 34 H -0.4372 4.8966 -1.6278 H 1 LIG1 0.0507 35 H -1.7389 4.4961 -0.5149 H 1 LIG1 0.0507 36 H -0.4571 3.4083 -4.2402 H 1 LIG1 0.0641 37 H -3.6455 2.3213 -1.5429 H 1 LIG1 0.0620 38 H -1.2823 2.0345 -0.8990 H 1 LIG1 0.0329 39 H 0.0166 2.4442 -1.9914 H 1 LIG1 0.0329 40 H -8.4772 6.1220 -7.3278 H 1 LIG1 0.0426 41 H -9.7839 5.3948 -6.3832 H 1 LIG1 0.0426 42 H -9.5361 3.6685 -8.2820 H 1 LIG1 0.0391 43 H -8.0443 4.4008 -8.8821 H 1 LIG1 0.0391 44 H -8.0623 2.7138 -8.3552 H 1 LIG1 0.0391 45 H -6.5676 4.5024 -4.3943 H 1 LIG1 0.0281 46 H -5.7942 5.8128 -5.2782 H 1 LIG1 0.0281 47 H -7.8424 6.9691 -5.2234 H 1 LIG1 0.0278 48 H -8.5462 5.6043 -4.3573 H 1 LIG1 0.0278 49 H 0.7222 1.2134 0.9774 H 1 LIG1 0.0636 50 H -1.5535 4.5447 2.5300 H 1 LIG1 0.0636 51 H -2.6561 3.0233 4.1612 H 1 LIG1 0.0618 52 H -0.3849 -0.2980 2.6109 H 1 LIG1 0.0618 53 H -2.0703 0.6055 4.2026 H 1 LIG1 0.0618 @BOND 1 1 11 2 2 1 12 2 3 1 13 1 4 1 14 1 5 2 5 ar 6 2 8 1 7 2 6 ar 8 3 4 ar 9 3 6 ar 10 3 28 1 11 4 15 ar 12 4 5 ar 13 5 10 ar 14 6 29 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 30 1 20 8 31 1 21 9 21 1 22 9 32 1 23 10 17 ar 24 10 33 1 25 13 18 1 26 13 34 1 27 13 35 1 28 14 23 ar 29 14 24 ar 30 15 16 ar 31 15 36 1 32 16 18 1 33 16 17 ar 34 17 37 1 35 18 38 1 36 18 39 1 37 19 22 1 38 19 40 1 39 19 41 1 40 20 42 1 41 20 43 1 42 20 44 1 43 21 22 1 44 21 45 1 45 21 46 1 46 22 47 1 47 22 48 1 48 23 26 ar 49 23 49 1 50 24 25 ar 51 24 50 1 52 25 27 ar 53 25 51 1 54 26 27 ar 55 26 52 1 56 27 53 1 @MOLECULE LEVETIRACETAM 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5995 1.5157 2.4203 O.2 1 LIG1 -0.2756 2 O 1.7815 4.6600 0.8666 O.2 1 LIG1 -0.2740 3 N 0.0510 1.5591 0.2223 N.am 1 LIG1 -0.2899 4 N -0.1445 4.3153 -0.2106 N.am 1 LIG1 -0.3278 5 C -0.4510 1.0739 -1.0610 C.3 1 LIG1 0.0159 6 C 1.2865 2.3600 0.3541 C.3 1 LIG1 0.1017 7 C -1.8820 0.5974 -0.7804 C.3 1 LIG1 -0.0289 8 C -1.9755 0.4585 0.7406 C.3 1 LIG1 0.0256 9 C -0.7664 1.2336 1.2348 C.2 1 LIG1 0.2162 10 C 2.2852 2.0184 -0.7854 C.3 1 LIG1 -0.0286 11 C 0.9909 3.8781 0.3438 C.2 1 LIG1 0.2310 12 C 3.7062 2.5698 -0.5854 C.3 1 LIG1 -0.0631 13 H 1.7556 2.1125 1.3084 H 1 LIG1 0.0596 14 H -0.4337 1.8488 -1.8281 H 1 LIG1 0.0465 15 H 0.1637 0.2400 -1.4024 H 1 LIG1 0.0465 16 H -2.5995 1.3421 -1.1277 H 1 LIG1 0.0285 17 H -2.1061 -0.3386 -1.2932 H 1 LIG1 0.0285 18 H -2.9049 0.8680 1.1375 H 1 LIG1 0.0359 19 H -1.8881 -0.5828 1.0521 H 1 LIG1 0.0359 20 H 2.3726 0.9340 -0.8624 H 1 LIG1 0.0285 21 H 1.9065 2.3616 -1.7492 H 1 LIG1 0.0285 22 H 4.3745 2.1990 -1.3628 H 1 LIG1 0.0230 23 H 3.7318 3.6583 -0.6311 H 1 LIG1 0.0230 24 H 4.1164 2.2626 0.3769 H 1 LIG1 0.0230 25 H -0.3498 5.3037 -0.2081 H 1 LIG1 0.1450 26 H -0.7912 3.6589 -0.6220 H 1 LIG1 0.1450 @BOND 1 1 9 2 2 2 11 2 3 3 5 1 4 3 6 1 5 3 9 am 6 4 11 am 7 4 25 1 8 4 26 1 9 5 7 1 10 5 14 1 11 5 15 1 12 6 10 1 13 6 11 1 14 6 13 1 15 7 8 1 16 7 16 1 17 7 17 1 18 8 9 1 19 8 18 1 20 8 19 1 21 10 12 1 22 10 20 1 23 10 21 1 24 12 22 1 25 12 23 1 26 12 24 1 @MOLECULE LEVETIRACETAM 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.8776 3.2359 0.8729 O.2 1 LIG1 -0.2756 2 O 1.9117 1.6907 1.4944 O.2 1 LIG1 -0.2740 3 N -0.3784 1.8772 -0.2042 N.am 1 LIG1 -0.2899 4 N 1.9468 3.9317 1.5237 N.am 1 LIG1 -0.3278 5 C -0.3144 0.4941 -0.6689 C.3 1 LIG1 0.0159 6 C 0.7567 2.8131 -0.3091 C.3 1 LIG1 0.1017 7 C -1.5573 -0.1885 -0.0827 C.3 1 LIG1 -0.0289 8 C -2.4732 0.9486 0.3752 C.3 1 LIG1 0.0256 9 C -1.5525 2.1564 0.3803 C.2 1 LIG1 0.2162 10 C 1.6649 2.4570 -1.5157 C.3 1 LIG1 -0.0286 11 C 1.5863 2.7633 0.9885 C.2 1 LIG1 0.2310 12 C 2.7346 3.5141 -1.8332 C.3 1 LIG1 -0.0631 13 H 0.3634 3.8214 -0.4545 H 1 LIG1 0.0596 14 H -0.3473 0.4720 -1.7589 H 1 LIG1 0.0465 15 H 0.5997 -0.0032 -0.3424 H 1 LIG1 0.0465 16 H -2.0433 -0.8396 -0.8100 H 1 LIG1 0.0285 17 H -1.2767 -0.8038 0.7733 H 1 LIG1 0.0285 18 H -3.2852 1.1167 -0.3329 H 1 LIG1 0.0359 19 H -2.8988 0.7649 1.3621 H 1 LIG1 0.0359 20 H 2.1570 1.4952 -1.3637 H 1 LIG1 0.0285 21 H 1.0433 2.3424 -2.4046 H 1 LIG1 0.0285 22 H 3.2886 3.2424 -2.7319 H 1 LIG1 0.0230 23 H 2.2834 4.4914 -2.0060 H 1 LIG1 0.0230 24 H 3.4575 3.6150 -1.0236 H 1 LIG1 0.0230 25 H 2.4948 3.9415 2.3714 H 1 LIG1 0.1450 26 H 1.6665 4.7972 1.0863 H 1 LIG1 0.1450 @BOND 1 1 9 2 2 2 11 2 3 3 5 1 4 3 6 1 5 3 9 am 6 4 11 am 7 4 25 1 8 4 26 1 9 5 7 1 10 5 14 1 11 5 15 1 12 6 10 1 13 6 11 1 14 6 13 1 15 7 8 1 16 7 16 1 17 7 17 1 18 8 9 1 19 8 18 1 20 8 19 1 21 10 12 1 22 10 20 1 23 10 21 1 24 12 22 1 25 12 23 1 26 12 24 1 @MOLECULE DEXMEDETOMIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.0333 1.1614 -1.0076 N.ar 1 LIG1 -0.3477 2 N -0.6246 -0.4023 -2.5330 N.ar 1 LIG1 -0.2440 3 C -0.3953 0.0499 1.1899 C.3 1 LIG1 0.0232 4 C -0.0791 -1.3445 1.7491 C.ar 1 LIG1 -0.0356 5 C -1.0035 -2.4338 1.7485 C.ar 1 LIG1 -0.0437 6 C -0.5722 0.0601 -0.3031 C.ar 1 LIG1 0.0425 7 C -1.5213 0.7565 1.9707 C.3 1 LIG1 -0.0529 8 C -0.6159 -3.6763 2.3197 C.ar 1 LIG1 -0.0473 9 C 1.2089 -1.5371 2.2989 C.ar 1 LIG1 -0.0577 10 C -2.4073 -2.3097 1.1608 C.3 1 LIG1 -0.0392 11 C 0.6750 -3.8381 2.8605 C.ar 1 LIG1 -0.0586 12 C 1.5871 -2.7726 2.8478 C.ar 1 LIG1 -0.0612 13 C -0.3107 -0.8955 -1.2649 C.ar 1 LIG1 0.0490 14 C -1.5698 -4.8591 2.3692 C.3 1 LIG1 -0.0395 15 C -1.0506 0.8325 -2.3015 C.ar 1 LIG1 0.0935 16 H 0.4876 0.6625 1.3756 H 1 LIG1 0.0410 17 H -1.3046 0.7614 3.0393 H 1 LIG1 0.0239 18 H -1.6207 1.7965 1.6597 H 1 LIG1 0.0239 19 H -2.4941 0.2881 1.8365 H 1 LIG1 0.0239 20 H 1.9265 -0.7297 2.3065 H 1 LIG1 0.0621 21 H -2.6818 -3.2076 0.6082 H 1 LIG1 0.0278 22 H -3.1344 -2.1680 1.9605 H 1 LIG1 0.0278 23 H -2.5169 -1.4888 0.4581 H 1 LIG1 0.0278 24 H 0.9724 -4.7834 3.2905 H 1 LIG1 0.0620 25 H 2.5755 -2.9009 3.2636 H 1 LIG1 0.0618 26 H -1.3107 2.0495 -0.6150 H 1 LIG1 0.1665 27 H 0.0742 -1.8973 -1.1422 H 1 LIG1 0.0848 28 H -1.1722 -5.6648 2.9871 H 1 LIG1 0.0278 29 H -2.5310 -4.5655 2.7917 H 1 LIG1 0.0278 30 H -1.7347 -5.2575 1.3679 H 1 LIG1 0.0278 31 H -1.3749 1.5050 -3.0821 H 1 LIG1 0.1027 @BOND 1 1 6 ar 2 1 15 ar 3 1 26 1 4 2 13 ar 5 2 15 ar 6 3 4 1 7 3 6 1 8 3 7 1 9 3 16 1 10 4 5 ar 11 4 9 ar 12 5 8 ar 13 5 10 1 14 6 13 ar 15 7 17 1 16 7 18 1 17 7 19 1 18 8 11 ar 19 8 14 1 20 9 12 ar 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 12 ar 26 11 24 1 27 12 25 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 @MOLECULE DEXMEDETOMIDINE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.9769 1.2959 -0.8154 N.ar 1 LIG1 -0.3477 2 N 0.3414 2.0116 0.8244 N.ar 1 LIG1 -0.2440 3 C -0.9055 -1.2372 -0.5923 C.3 1 LIG1 0.0232 4 C -0.4618 -2.3131 0.4089 C.ar 1 LIG1 -0.0356 5 C -1.0089 -2.4578 1.7207 C.ar 1 LIG1 -0.0437 6 C -0.5312 0.1551 -0.1660 C.ar 1 LIG1 0.0425 7 C -2.3783 -1.3999 -1.0182 C.3 1 LIG1 -0.0529 8 C -0.5448 -3.5094 2.5567 C.ar 1 LIG1 -0.0473 9 C 0.5460 -3.2081 -0.0174 C.ar 1 LIG1 -0.0577 10 C -2.0892 -1.5228 2.2596 C.3 1 LIG1 -0.0392 11 C 0.4607 -4.3863 2.1039 C.ar 1 LIG1 -0.0586 12 C 1.0078 -4.2349 0.8213 C.ar 1 LIG1 -0.0612 13 C 0.2956 0.6160 0.8393 C.ar 1 LIG1 0.0490 14 C -1.1122 -3.7243 3.9507 C.3 1 LIG1 -0.0395 15 C -0.4431 2.3485 -0.1909 C.ar 1 LIG1 0.0935 16 H -0.3386 -1.4163 -1.5067 H 1 LIG1 0.0410 17 H -2.5685 -2.4154 -1.3668 H 1 LIG1 0.0239 18 H -3.0814 -1.1930 -0.2142 H 1 LIG1 0.0239 19 H -2.6248 -0.7280 -1.8404 H 1 LIG1 0.0239 20 H 0.9780 -3.1159 -1.0031 H 1 LIG1 0.0621 21 H -1.9049 -1.2713 3.3035 H 1 LIG1 0.0278 22 H -2.1477 -0.5732 1.7357 H 1 LIG1 0.0278 23 H -3.0649 -2.0046 2.1939 H 1 LIG1 0.0278 24 H 0.8178 -5.1829 2.7402 H 1 LIG1 0.0620 25 H 1.7783 -4.9094 0.4781 H 1 LIG1 0.0618 26 H -1.5962 1.3273 -1.6123 H 1 LIG1 0.1665 27 H 0.8559 0.0533 1.5716 H 1 LIG1 0.0848 28 H -0.7689 -4.6667 4.3786 H 1 LIG1 0.0278 29 H -0.7979 -2.9215 4.6178 H 1 LIG1 0.0278 30 H -2.2018 -3.7529 3.9264 H 1 LIG1 0.0278 31 H -0.6280 3.3713 -0.4847 H 1 LIG1 0.1027 @BOND 1 1 6 ar 2 1 15 ar 3 1 26 1 4 2 13 ar 5 2 15 ar 6 3 4 1 7 3 6 1 8 3 7 1 9 3 16 1 10 4 5 ar 11 4 9 ar 12 5 8 ar 13 5 10 1 14 6 13 ar 15 7 17 1 16 7 18 1 17 7 19 1 18 8 11 ar 19 8 14 1 20 9 12 ar 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 12 ar 26 11 24 1 27 12 25 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 @MOLECULE GUAIFENESIN 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3688 1.4126 0.1292 O.3 1 LIG1 -0.4857 2 O -1.7719 -0.1091 1.4964 O.3 1 LIG1 -0.3861 3 O -3.0707 -1.8383 -0.5308 O.3 1 LIG1 -0.3923 4 O 0.6732 4.0578 0.2035 O.3 1 LIG1 -0.4915 5 C -1.3485 -0.2680 0.1570 C.3 1 LIG1 0.1120 6 C 0.1637 0.0061 0.1134 C.3 1 LIG1 0.1177 7 C -1.6855 -1.7042 -0.2852 C.3 1 LIG1 0.0733 8 C 1.6622 1.8929 0.1025 C.ar 1 LIG1 0.1620 9 C 1.8234 3.2978 0.1415 C.ar 1 LIG1 0.1615 10 C 2.8084 1.0602 0.0381 C.ar 1 LIG1 -0.0163 11 C 3.1289 3.8514 0.1163 C.ar 1 LIG1 -0.0163 12 C 4.0983 1.6205 0.0137 C.ar 1 LIG1 -0.0581 13 C 4.2585 3.0157 0.0528 C.ar 1 LIG1 -0.0581 14 C 0.8004 5.4716 0.2442 C.3 1 LIG1 0.0790 15 H -1.8657 0.4468 -0.4851 H 1 LIG1 0.0650 16 H 0.5778 -0.3907 -0.8150 H 1 LIG1 0.0723 17 H 0.6717 -0.4863 0.9448 H 1 LIG1 0.0723 18 H -1.1682 -1.9444 -1.2146 H 1 LIG1 0.0584 19 H -1.3644 -2.4364 0.4569 H 1 LIG1 0.0584 20 H 2.7262 -0.0153 0.0055 H 1 LIG1 0.0655 21 H 3.2920 4.9178 0.1448 H 1 LIG1 0.0655 22 H -1.5666 0.7724 1.7695 H 1 LIG1 0.2100 23 H 4.9654 0.9785 -0.0355 H 1 LIG1 0.0619 24 H 5.2489 3.4464 0.0341 H 1 LIG1 0.0619 25 H -3.3267 -1.1996 -1.1783 H 1 LIG1 0.2095 26 H -0.1918 5.9201 0.2910 H 1 LIG1 0.0660 27 H 1.3509 5.7975 1.1277 H 1 LIG1 0.0660 28 H 1.2924 5.8539 -0.6512 H 1 LIG1 0.0660 @BOND 1 1 6 1 2 1 8 1 3 2 22 1 4 2 5 1 5 3 7 1 6 3 25 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 15 1 12 6 16 1 13 6 17 1 14 7 18 1 15 7 19 1 16 8 9 ar 17 8 10 ar 18 9 11 ar 19 10 12 ar 20 10 20 1 21 11 13 ar 22 11 21 1 23 12 13 ar 24 12 23 1 25 13 24 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE GUAIFENESIN 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5793 0.9904 0.2353 O.3 1 LIG1 -0.4857 2 O -1.4865 -0.6782 1.6320 O.3 1 LIG1 -0.3861 3 O -2.9323 -1.0593 -0.9097 O.3 1 LIG1 -0.3923 4 O 0.5285 3.6292 -0.1174 O.3 1 LIG1 -0.4915 5 C -0.8889 -0.9355 0.3778 C.3 1 LIG1 0.1120 6 C 0.5612 -0.4223 0.4018 C.3 1 LIG1 0.1177 7 C -1.7393 -0.3200 -0.7468 C.3 1 LIG1 0.0733 8 C 1.7968 1.6385 0.2034 C.ar 1 LIG1 0.1620 9 C 1.7694 3.0404 0.0168 C.ar 1 LIG1 0.1615 10 C 3.0431 0.9771 0.3458 C.ar 1 LIG1 -0.0163 11 C 2.9891 3.7629 -0.0243 C.ar 1 LIG1 -0.0163 12 C 4.2466 1.7040 0.3033 C.ar 1 LIG1 -0.0581 13 C 4.2196 3.0965 0.1184 C.ar 1 LIG1 -0.0581 14 C 0.4659 5.0356 -0.3033 C.3 1 LIG1 0.0790 15 H -0.8563 -2.0189 0.2540 H 1 LIG1 0.0650 16 H 1.1073 -0.8813 -0.4240 H 1 LIG1 0.0723 17 H 1.0531 -0.7178 1.3303 H 1 LIG1 0.0723 18 H -1.9739 0.7256 -0.5429 H 1 LIG1 0.0584 19 H -1.1933 -0.3504 -1.6903 H 1 LIG1 0.0584 20 H 3.1044 -0.0906 0.4897 H 1 LIG1 0.0655 21 H 3.0086 4.8327 -0.1648 H 1 LIG1 0.0655 22 H -2.3819 -0.9796 1.5935 H 1 LIG1 0.2100 23 H 5.1912 1.1919 0.4129 H 1 LIG1 0.0619 24 H 5.1435 3.6550 0.0858 H 1 LIG1 0.0619 25 H -3.4336 -0.6707 -1.6106 H 1 LIG1 0.2095 26 H -0.5770 5.3401 -0.3897 H 1 LIG1 0.0660 27 H 0.8955 5.5698 0.5452 H 1 LIG1 0.0660 28 H 0.9745 5.3401 -1.2190 H 1 LIG1 0.0660 @BOND 1 1 6 1 2 1 8 1 3 2 22 1 4 2 5 1 5 3 7 1 6 3 25 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 15 1 12 6 16 1 13 6 17 1 14 7 18 1 15 7 19 1 16 8 9 ar 17 8 10 ar 18 9 11 ar 19 10 12 ar 20 10 20 1 21 11 13 ar 22 11 21 1 23 12 13 ar 24 12 23 1 25 13 24 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE PIOGLITAZONE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1067 2.3871 -0.0564 N.am 1 LIG1 -0.2463 2 C -0.0923 1.0684 -0.2475 C.2 1 LIG1 0.2789 3 C 1.0917 2.9630 0.1287 C.2 1 LIG1 0.2336 4 S 1.5050 0.3727 -0.2186 S.3 1 LIG1 -0.0542 5 C 2.2765 1.9828 0.0570 C.3 1 LIG1 0.0945 6 N 9.7757 -4.4838 3.2259 N.ar 1 LIG1 -0.2595 7 O -1.1008 0.3900 -0.4257 O.2 1 LIG1 -0.2625 8 O 1.2495 4.1646 0.3341 O.2 1 LIG1 -0.2741 9 C 3.1407 2.0203 1.3329 C.3 1 LIG1 -0.0069 10 C 9.4493 -4.4906 1.9144 C.ar 1 LIG1 0.0445 11 C 9.9312 -5.6722 3.8473 C.ar 1 LIG1 0.0310 12 C 4.3718 1.1363 1.2387 C.ar 1 LIG1 -0.0456 13 C 6.6761 -0.5110 1.0527 C.ar 1 LIG1 0.1205 14 C 9.2782 -3.1330 1.2597 C.3 1 LIG1 0.0239 15 C 9.7689 -6.9138 3.1975 C.ar 1 LIG1 -0.0295 16 H 2.8761 2.2405 -0.8167 H 1 LIG1 0.0515 17 C 9.2622 -5.6765 1.1737 C.ar 1 LIG1 -0.0400 18 C 5.4826 1.5506 0.4773 C.ar 1 LIG1 -0.0551 19 C 4.4144 -0.1024 1.9101 C.ar 1 LIG1 -0.0551 20 C 7.9132 -2.5059 1.5674 C.3 1 LIG1 0.0950 21 C 6.6236 0.7306 0.3870 C.ar 1 LIG1 -0.0197 22 C 5.5561 -0.9221 1.8188 C.ar 1 LIG1 -0.0197 23 C 9.4262 -6.9111 1.8302 C.ar 1 LIG1 -0.0555 24 O 7.8315 -1.2491 0.9091 O.3 1 LIG1 -0.4916 25 C 9.9543 -8.2167 3.9509 C.3 1 LIG1 -0.0291 26 C 8.6436 -8.7258 4.5603 C.3 1 LIG1 -0.0612 27 H -0.9650 2.9175 -0.0423 H 1 LIG1 0.1583 28 H 3.4761 3.0401 1.5280 H 1 LIG1 0.0329 29 H 2.5466 1.7278 2.2001 H 1 LIG1 0.0329 30 H 10.1906 -5.6300 4.8950 H 1 LIG1 0.0832 31 H 9.4037 -3.2347 0.1811 H 1 LIG1 0.0361 32 H 10.0758 -2.4713 1.6001 H 1 LIG1 0.0361 33 H 8.9972 -5.6437 0.1271 H 1 LIG1 0.0636 34 H 5.4621 2.4981 -0.0412 H 1 LIG1 0.0621 35 H 3.5687 -0.4315 2.4960 H 1 LIG1 0.0621 36 H 7.8010 -2.3752 2.6450 H 1 LIG1 0.0700 37 H 7.1186 -3.1671 1.2178 H 1 LIG1 0.0700 38 H 7.4688 1.0580 -0.2004 H 1 LIG1 0.0654 39 H 5.5470 -1.8633 2.3469 H 1 LIG1 0.0654 40 H 9.2888 -7.8380 1.2928 H 1 LIG1 0.0621 41 H 10.3639 -8.9669 3.2734 H 1 LIG1 0.0311 42 H 10.6973 -8.0743 4.7367 H 1 LIG1 0.0311 43 H 8.8023 -9.6619 5.0960 H 1 LIG1 0.0233 44 H 8.2310 -8.0043 5.2661 H 1 LIG1 0.0233 45 H 7.8945 -8.9067 3.7889 H 1 LIG1 0.0233 @BOND 1 1 2 am 2 1 3 am 3 1 27 1 4 2 4 1 5 2 7 2 6 3 5 1 7 3 8 2 8 4 5 1 9 5 9 1 10 5 16 1 11 6 10 ar 12 6 11 ar 13 9 12 1 14 9 28 1 15 9 29 1 16 10 14 1 17 10 17 ar 18 11 15 ar 19 11 30 1 20 12 18 ar 21 12 19 ar 22 13 21 ar 23 13 24 1 24 13 22 ar 25 14 20 1 26 14 31 1 27 14 32 1 28 15 23 ar 29 15 25 1 30 17 23 ar 31 17 33 1 32 18 21 ar 33 18 34 1 34 19 22 ar 35 19 35 1 36 20 24 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 25 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @MOLECULE PIOGLITAZONE 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0273 2.7978 -0.0611 N.am 1 LIG1 -0.2463 2 C 0.5797 2.4288 -1.2162 C.2 1 LIG1 0.2789 3 C 0.6417 2.3549 1.0474 C.2 1 LIG1 0.2336 4 S 1.9976 1.4334 -1.0295 S.3 1 LIG1 -0.0542 5 C 1.8700 1.4687 0.7722 C.3 1 LIG1 0.0945 6 N 9.8503 -4.4903 3.0607 N.ar 1 LIG1 -0.2595 7 O 0.1455 2.7529 -2.3187 O.2 1 LIG1 -0.2625 8 O 0.2693 2.6190 2.1886 O.2 1 LIG1 -0.2741 9 C 3.1431 2.0120 1.4505 C.3 1 LIG1 -0.0069 10 C 9.3676 -4.5928 1.8024 C.ar 1 LIG1 0.0445 11 C 10.0597 -5.6292 3.7548 C.ar 1 LIG1 0.0310 12 C 4.3418 1.0961 1.2768 C.ar 1 LIG1 -0.0456 13 C 6.5782 -0.6219 0.9532 C.ar 1 LIG1 0.1205 14 C 9.1415 -3.2876 1.0633 C.3 1 LIG1 0.0239 15 C 9.7992 -6.9138 3.2332 C.ar 1 LIG1 -0.0295 16 H 1.6478 0.4627 1.1296 H 1 LIG1 0.0515 17 C 9.0725 -5.8286 1.1893 C.ar 1 LIG1 -0.0400 18 C 5.3594 1.4190 0.3568 C.ar 1 LIG1 -0.0551 19 C 4.4443 -0.0858 2.0373 C.ar 1 LIG1 -0.0551 20 C 7.8346 -2.6018 1.4790 C.3 1 LIG1 0.0950 21 C 6.4666 0.5638 0.1986 C.ar 1 LIG1 -0.0197 22 C 5.5525 -0.9405 1.8786 C.ar 1 LIG1 -0.0197 23 C 9.2938 -7.0109 1.9209 C.ar 1 LIG1 -0.0555 24 O 7.6950 -1.3997 0.7339 O.3 1 LIG1 -0.4916 25 C 10.0525 -8.1571 4.0637 C.3 1 LIG1 -0.0291 26 C 8.8166 -8.5812 4.8645 C.3 1 LIG1 -0.0612 27 H -0.7951 3.3812 -0.0221 H 1 LIG1 0.1583 28 H 3.3827 3.0041 1.0644 H 1 LIG1 0.0329 29 H 2.9722 2.1388 2.5207 H 1 LIG1 0.0329 30 H 10.4446 -5.5106 4.7570 H 1 LIG1 0.0832 31 H 9.1338 -3.4782 -0.0105 H 1 LIG1 0.0361 32 H 9.9855 -2.6224 1.2506 H 1 LIG1 0.0361 33 H 8.6835 -5.8722 0.1826 H 1 LIG1 0.0636 34 H 5.2934 2.3211 -0.2337 H 1 LIG1 0.0621 35 H 3.6700 -0.3419 2.7457 H 1 LIG1 0.0621 36 H 7.8559 -2.3827 2.5479 H 1 LIG1 0.0700 37 H 6.9924 -3.2673 1.2823 H 1 LIG1 0.0700 38 H 7.2398 0.8203 -0.5106 H 1 LIG1 0.0654 39 H 5.5915 -1.8359 2.4799 H 1 LIG1 0.0654 40 H 9.0770 -7.9737 1.4817 H 1 LIG1 0.0621 41 H 10.3646 -8.9694 3.4062 H 1 LIG1 0.0311 42 H 10.8871 -7.9723 4.7411 H 1 LIG1 0.0311 43 H 9.0231 -9.4756 5.4526 H 1 LIG1 0.0233 44 H 8.5043 -7.7952 5.5526 H 1 LIG1 0.0233 45 H 7.9769 -8.8031 4.2052 H 1 LIG1 0.0233 @BOND 1 1 2 am 2 1 3 am 3 1 27 1 4 2 4 1 5 2 7 2 6 3 5 1 7 3 8 2 8 4 5 1 9 5 9 1 10 5 16 1 11 6 10 ar 12 6 11 ar 13 9 12 1 14 9 28 1 15 9 29 1 16 10 14 1 17 10 17 ar 18 11 15 ar 19 11 30 1 20 12 18 ar 21 12 19 ar 22 13 21 ar 23 13 24 1 24 13 22 ar 25 14 20 1 26 14 31 1 27 14 32 1 28 15 23 ar 29 15 25 1 30 17 23 ar 31 17 33 1 32 18 21 ar 33 18 34 1 34 19 22 ar 35 19 35 1 36 20 24 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 25 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @MOLECULE LEVOTHYROXINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 0.1729 0.4691 2.5549 I 1 LIG1 -0.0400 2 I 1.7254 -0.7422 -3.2287 I 1 LIG1 -0.0400 3 I 6.1658 2.0845 -0.3772 I 1 LIG1 -0.0399 4 I 1.6949 5.9180 1.2223 I 1 LIG1 -0.0399 5 O 0.8282 0.8951 -0.6158 O.3 1 LIG1 -0.4539 6 O 0.0120 -6.1441 -1.3229 O.3 1 LIG1 -0.4795 7 OXT -1.5649 -4.8699 -0.2900 O.2 1 LIG1 -0.2492 8 O 4.6529 4.7332 0.6738 O.3 1 LIG1 -0.5047 9 N 0.7060 -6.7598 1.4520 N.3 1 LIG1 -0.3181 10 C 1.6699 -4.5841 0.8009 C.3 1 LIG1 -0.0020 11 CA 0.3805 -5.4063 1.0082 C.3 1 LIG1 0.1072 12 C 1.4518 -3.1271 0.4266 C.ar 1 LIG1 -0.0432 13 C 1.6500 -2.6941 -0.9001 C.ar 1 LIG1 -0.0418 14 C 1.0366 -2.2021 1.4054 C.ar 1 LIG1 -0.0418 15 C 1.0346 -0.4152 -0.2626 C.ar 1 LIG1 0.1545 16 C 0.8227 -0.8521 1.0657 C.ar 1 LIG1 0.0569 17 C 1.4371 -1.3460 -1.2455 C.ar 1 LIG1 0.0569 18 C -0.4831 -5.4515 -0.2569 C.2 1 LIG1 0.3220 19 C 1.7968 1.8191 -0.3028 C.ar 1 LIG1 0.1307 20 C 1.3921 3.0818 0.1725 C.ar 1 LIG1 -0.0026 21 C 3.1752 1.5498 -0.4610 C.ar 1 LIG1 -0.0026 22 C 4.1342 2.5271 -0.1328 C.ar 1 LIG1 0.0592 23 C 2.3468 4.0622 0.5048 C.ar 1 LIG1 0.0592 24 C 3.7224 3.7861 0.3533 C.ar 1 LIG1 0.1432 25 H 2.2964 -5.0563 0.0422 H 1 LIG1 0.0334 26 H 2.2595 -4.6027 1.7186 H 1 LIG1 0.0334 27 HA -0.2087 -4.9335 1.7951 H 1 LIG1 0.0577 28 H 1.9590 -3.3971 -1.6599 H 1 LIG1 0.0632 29 H 0.8731 -2.5293 2.4219 H 1 LIG1 0.0632 30 H1 -0.1266 -7.3020 1.6340 H 1 LIG1 0.1190 31 H2 1.2313 -7.2621 0.7503 H 1 LIG1 0.1190 32 H 0.3401 3.2967 0.2905 H 1 LIG1 0.0666 33 H 3.5074 0.5932 -0.8357 H 1 LIG1 0.0666 34 H -0.5738 -6.1207 -2.0637 H 1 LIG1 0.2951 35 H 5.5401 4.4397 0.5318 H 1 LIG1 0.2922 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 1 8 6 34 1 9 7 18 2 10 8 24 1 11 8 35 1 12 9 30 1 13 9 31 1 14 9 11 1 15 10 11 1 16 10 12 1 17 10 25 1 18 10 26 1 19 11 18 1 20 11 27 1 21 12 13 ar 22 12 14 ar 23 13 17 ar 24 13 28 1 25 14 16 ar 26 14 29 1 27 15 16 ar 28 15 17 ar 29 19 20 ar 30 19 21 ar 31 20 23 ar 32 20 32 1 33 21 22 ar 34 21 33 1 35 22 24 ar 36 23 24 ar @MOLECULE LEVOTHYROXINE 35 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 I 1.1798 -0.0855 2.8840 I 1 LIG1 -0.0400 2 I 0.5177 -0.1939 -3.1886 I 1 LIG1 -0.0400 3 I 5.6820 2.4159 -1.6544 I 1 LIG1 -0.0399 4 I 2.0900 5.6029 2.1118 I 1 LIG1 -0.0399 5 O 0.6304 0.9132 -0.1764 O.3 1 LIG1 -0.4539 6 O 0.0778 -5.7873 1.9890 O.3 1 LIG1 -0.4795 7 OXT -1.4170 -5.0182 0.4565 O.2 1 LIG1 -0.2492 8 O 4.6477 4.7373 0.3332 O.3 1 LIG1 -0.5047 9 N 1.2078 -6.9901 -0.4701 N.3 1 LIG1 -0.3181 10 C 1.9514 -4.6539 -0.1891 C.3 1 LIG1 -0.0020 11 CA 0.7512 -5.6042 -0.3860 C.3 1 LIG1 0.1072 12 C 1.6068 -3.1735 -0.1786 C.ar 1 LIG1 -0.0432 13 C 1.3034 -2.5112 -1.3848 C.ar 1 LIG1 -0.0418 14 C 1.5760 -2.4570 1.0352 C.ar 1 LIG1 -0.0418 15 C 0.9565 -0.4202 -0.1657 C.ar 1 LIG1 0.1545 16 C 1.2467 -1.0878 1.0467 C.ar 1 LIG1 0.0569 17 C 0.9749 -1.1421 -1.3794 C.ar 1 LIG1 0.0569 18 C -0.2965 -5.4470 0.7220 C.2 1 LIG1 0.3220 19 C 1.6430 1.8368 -0.0686 C.ar 1 LIG1 0.1307 20 C 1.4351 2.9699 0.7420 C.ar 1 LIG1 -0.0026 21 C 2.8694 1.6951 -0.7566 C.ar 1 LIG1 -0.0026 22 C 3.8783 2.6678 -0.6217 C.ar 1 LIG1 0.0592 23 C 2.4416 3.9446 0.8828 C.ar 1 LIG1 0.0592 24 C 3.6680 3.7949 0.2006 C.ar 1 LIG1 0.1432 25 H 2.6752 -4.8162 -0.9889 H 1 LIG1 0.0334 26 H 2.4769 -4.9037 0.7343 H 1 LIG1 0.0334 27 HA 0.2700 -5.3574 -1.3333 H 1 LIG1 0.0577 28 H 1.3173 -3.0543 -2.3185 H 1 LIG1 0.0632 29 H 1.7955 -2.9598 1.9659 H 1 LIG1 0.0632 30 H1 0.4482 -7.6165 -0.6958 H 1 LIG1 0.1190 31 H2 1.9010 -7.1114 -1.1944 H 1 LIG1 0.1190 32 H 0.4982 3.0877 1.2663 H 1 LIG1 0.0666 33 H 3.0452 0.8409 -1.3932 H 1 LIG1 0.0666 34 H -0.6210 -5.6617 2.6117 H 1 LIG1 0.2951 35 H 5.4228 4.5347 -0.1684 H 1 LIG1 0.2922 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 1 8 6 34 1 9 7 18 2 10 8 24 1 11 8 35 1 12 9 30 1 13 9 31 1 14 9 11 1 15 10 11 1 16 10 12 1 17 10 25 1 18 10 26 1 19 11 18 1 20 11 27 1 21 12 13 ar 22 12 14 ar 23 13 17 ar 24 13 28 1 25 14 16 ar 26 14 29 1 27 15 16 ar 28 15 17 ar 29 19 20 ar 30 19 21 ar 31 20 23 ar 32 20 32 1 33 21 22 ar 34 21 33 1 35 22 24 ar 36 23 24 ar @MOLECULE ALFUZOSIN 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2829 -0.6117 1.1240 O.3 1 LIG1 -0.3674 2 O -1.5614 -0.6262 -0.0515 O.2 1 LIG1 -0.2730 3 O -2.0038 -11.0947 6.5033 O.3 1 LIG1 -0.4914 4 O -2.2797 -12.0560 3.7650 O.3 1 LIG1 -0.4914 5 N -1.7107 -0.8596 2.1950 N.am 1 LIG1 -0.3131 6 N -3.8342 -5.3285 1.7735 N.pl3 1 LIG1 -0.3026 7 N -3.3111 -7.5092 2.4387 N.ar 1 LIG1 -0.2141 8 N -3.4348 -5.7628 4.0420 N.ar 1 LIG1 -0.1992 9 N -3.0496 -6.1003 6.3099 N.pl3 1 LIG1 -0.3425 10 C 0.2152 0.3237 1.2672 C.3 1 LIG1 0.1343 11 C 0.4785 1.4272 0.2244 C.3 1 LIG1 -0.0159 12 C 1.6157 0.8687 -0.6083 C.3 1 LIG1 -0.0266 13 C 2.3436 -0.0032 0.4045 C.3 1 LIG1 0.0487 14 C -1.1075 -0.4294 1.0764 C.2 1 LIG1 0.2419 15 C -2.9634 -1.6048 2.2382 C.3 1 LIG1 0.0131 16 C -2.7400 -3.1008 1.9682 C.3 1 LIG1 -0.0215 17 C -4.0480 -3.9045 2.0337 C.3 1 LIG1 0.0160 18 C -3.5151 -6.2345 2.7925 C.ar 1 LIG1 0.2198 19 C -3.7540 -5.7276 0.3705 C.3 1 LIG1 0.0034 20 C -2.8890 -8.0001 4.7518 C.ar 1 LIG1 0.0437 21 C -2.9980 -8.4047 3.4003 C.ar 1 LIG1 0.0816 22 C -3.1242 -6.6317 5.0231 C.ar 1 LIG1 0.1291 23 C -2.5598 -8.9411 5.7483 C.ar 1 LIG1 -0.0038 24 C -2.7799 -9.7585 3.0819 C.ar 1 LIG1 0.0099 25 C -2.3237 -10.2921 5.4261 C.ar 1 LIG1 0.1623 26 C -2.4512 -10.7209 4.0724 C.ar 1 LIG1 0.1635 27 C -1.2538 -12.2821 6.2971 C.3 1 LIG1 0.0790 28 C -2.4045 -12.4781 2.4144 C.3 1 LIG1 0.0790 29 H 0.2539 0.7552 2.2689 H 1 LIG1 0.0693 30 H -0.3877 1.6865 -0.3859 H 1 LIG1 0.0296 31 H 0.8010 2.3381 0.7303 H 1 LIG1 0.0296 32 H 1.2212 0.2519 -1.4170 H 1 LIG1 0.0288 33 H 2.2500 1.6419 -1.0425 H 1 LIG1 0.0288 34 H 2.9448 0.6045 1.0825 H 1 LIG1 0.0560 35 H 2.9908 -0.7455 -0.0630 H 1 LIG1 0.0560 36 H -3.4044 -1.4686 3.2260 H 1 LIG1 0.0462 37 H -3.6731 -1.1882 1.5213 H 1 LIG1 0.0462 38 H -2.2820 -3.2321 0.9869 H 1 LIG1 0.0295 39 H -2.0306 -3.4979 2.6955 H 1 LIG1 0.0295 40 H -1.2624 -0.6650 3.0786 H 1 LIG1 0.1488 41 H -4.5348 -3.7587 2.9985 H 1 LIG1 0.0465 42 H -4.7508 -3.5154 1.2960 H 1 LIG1 0.0465 43 H -4.4792 -6.5129 0.1554 H 1 LIG1 0.0429 44 H -3.9587 -4.8910 -0.2982 H 1 LIG1 0.0429 45 H -2.7575 -6.1041 0.1369 H 1 LIG1 0.0429 46 H -2.4727 -8.6355 6.7803 H 1 LIG1 0.0663 47 H -2.8833 -10.0357 2.0446 H 1 LIG1 0.0677 48 H -3.2252 -5.1205 6.4785 H 1 LIG1 0.1437 49 H -2.8271 -6.6729 7.1104 H 1 LIG1 0.1437 50 H -0.8039 -12.5861 7.2420 H 1 LIG1 0.0660 51 H -1.8928 -13.1012 5.9665 H 1 LIG1 0.0660 52 H -0.4428 -12.1355 5.5821 H 1 LIG1 0.0660 53 H -2.2282 -13.5521 2.3578 H 1 LIG1 0.0660 54 H -3.4068 -12.2895 2.0276 H 1 LIG1 0.0660 55 H -1.6686 -11.9907 1.7735 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 14 am 9 5 15 1 10 5 40 1 11 6 17 1 12 6 18 1 13 6 19 1 14 7 18 ar 15 7 21 ar 16 8 18 ar 17 8 22 ar 18 9 22 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 14 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 38 1 37 16 39 1 38 17 41 1 39 17 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 ar 44 20 22 ar 45 20 23 ar 46 21 24 ar 47 23 25 ar 48 23 46 1 49 24 26 ar 50 24 47 1 51 25 26 ar 52 27 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE ALFUZOSIN 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1854 1.4458 0.9815 O.3 1 LIG1 -0.3674 2 O -1.0393 -1.0373 -0.3212 O.2 1 LIG1 -0.2730 3 O -2.4942 -10.9607 6.8915 O.3 1 LIG1 -0.4914 4 O -2.3115 -12.1403 4.2319 O.3 1 LIG1 -0.4914 5 N -1.5629 -1.0933 1.8803 N.am 1 LIG1 -0.3131 6 N -3.5596 -5.6221 1.4753 N.pl3 1 LIG1 -0.3026 7 N -3.1395 -7.7331 2.3913 N.ar 1 LIG1 -0.2141 8 N -3.5350 -5.8683 3.8062 N.ar 1 LIG1 -0.1992 9 N -3.5248 -6.0183 6.1264 N.pl3 1 LIG1 -0.3425 10 C 0.4757 0.0647 1.1902 C.3 1 LIG1 0.1343 11 C 1.6960 -0.2481 0.3031 C.3 1 LIG1 -0.0159 12 C 1.8635 1.0062 -0.5321 C.3 1 LIG1 -0.0266 13 C 1.3154 2.0768 0.4001 C.3 1 LIG1 0.0487 14 C -0.7810 -0.7450 0.8470 C.2 1 LIG1 0.2419 15 C -2.8005 -1.8572 1.7747 C.3 1 LIG1 0.0131 16 C -2.5265 -3.3653 1.6672 C.3 1 LIG1 -0.0215 17 C -3.8224 -4.1865 1.5811 C.3 1 LIG1 0.0160 18 C -3.4066 -6.4386 2.6027 C.ar 1 LIG1 0.2198 19 C -3.2486 -6.1291 0.1410 C.3 1 LIG1 0.0034 20 C -3.0994 -8.0317 4.7743 C.ar 1 LIG1 0.0437 21 C -2.9829 -8.5438 3.4604 C.ar 1 LIG1 0.0816 22 C -3.3842 -6.6509 4.8919 C.ar 1 LIG1 0.1291 23 C -2.9322 -8.8846 5.8840 C.ar 1 LIG1 -0.0038 24 C -2.7071 -9.9139 3.2925 C.ar 1 LIG1 0.0099 25 C -2.6382 -10.2520 5.7152 C.ar 1 LIG1 0.1623 26 C -2.5393 -10.7886 4.3980 C.ar 1 LIG1 0.1635 27 C -1.7129 -12.1458 6.9071 C.3 1 LIG1 0.0790 28 C -2.2095 -12.6698 2.9177 C.3 1 LIG1 0.0790 29 H 0.7407 -0.0871 2.2379 H 1 LIG1 0.0693 30 H 2.5754 -0.3972 0.9308 H 1 LIG1 0.0296 31 H 1.5858 -1.1401 -0.3153 H 1 LIG1 0.0296 32 H 2.8957 1.1873 -0.8327 H 1 LIG1 0.0288 33 H 1.2485 0.9435 -1.4309 H 1 LIG1 0.0288 34 H 1.0404 2.9932 -0.1223 H 1 LIG1 0.0560 35 H 2.0382 2.3242 1.1791 H 1 LIG1 0.0560 36 H -3.4014 -1.6522 2.6611 H 1 LIG1 0.0462 37 H -3.3827 -1.5119 0.9185 H 1 LIG1 0.0462 38 H -1.9114 -3.5649 0.7887 H 1 LIG1 0.0295 39 H -1.9454 -3.6900 2.5314 H 1 LIG1 0.0295 40 H -1.2818 -0.8019 2.8053 H 1 LIG1 0.1488 41 H -4.4630 -3.9750 2.4378 H 1 LIG1 0.0465 42 H -4.3957 -3.8701 0.7090 H 1 LIG1 0.0465 43 H -3.9251 -6.9418 -0.1252 H 1 LIG1 0.0429 44 H -3.3450 -5.3517 -0.6174 H 1 LIG1 0.0429 45 H -2.2256 -6.5050 0.1041 H 1 LIG1 0.0429 46 H -3.0173 -8.4968 6.8882 H 1 LIG1 0.0663 47 H -2.6374 -10.2742 2.2782 H 1 LIG1 0.0677 48 H -3.7340 -5.0324 6.1841 H 1 LIG1 0.1437 49 H -3.4356 -6.5220 6.9961 H 1 LIG1 0.1437 50 H -1.4220 -12.3653 7.9342 H 1 LIG1 0.0660 51 H -2.2839 -13.0007 6.5444 H 1 LIG1 0.0660 52 H -0.7967 -12.0403 6.3242 H 1 LIG1 0.0660 53 H -2.0192 -13.7413 2.9779 H 1 LIG1 0.0660 54 H -3.1357 -12.5322 2.3582 H 1 LIG1 0.0660 55 H -1.3813 -12.2200 2.3685 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 14 am 9 5 15 1 10 5 40 1 11 6 17 1 12 6 18 1 13 6 19 1 14 7 18 ar 15 7 21 ar 16 8 18 ar 17 8 22 ar 18 9 22 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 14 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 38 1 37 16 39 1 38 17 41 1 39 17 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 ar 44 20 22 ar 45 20 23 ar 46 21 24 ar 47 23 25 ar 48 23 46 1 49 24 26 ar 50 24 47 1 51 25 26 ar 52 27 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE LINEZOLID 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 6.1774 2.8346 -2.2359 F 1 LIG1 -0.2035 2 O 0.1013 1.5430 -0.0452 O.3 1 LIG1 -0.4436 3 O 9.9281 1.6846 1.3022 O.3 1 LIG1 -0.3767 4 O 1.5099 3.1714 -0.7584 O.2 1 LIG1 -0.2259 5 O -1.8758 1.0895 -2.5249 O.2 1 LIG1 -0.2761 6 N 2.2312 1.0392 -0.0255 N.am 1 LIG1 -0.2336 7 N 7.8994 1.2983 -0.6246 N.pl3 1 LIG1 -0.3233 8 N -1.9645 -0.4623 -0.8742 N.am 1 LIG1 -0.3120 9 C 0.0890 0.1833 0.3601 C.3 1 LIG1 0.1361 10 C 1.5751 -0.0989 0.5855 C.3 1 LIG1 0.0616 11 C 8.7467 0.1872 -0.1993 C.3 1 LIG1 0.0358 12 C 8.5258 2.6059 -0.4470 C.3 1 LIG1 0.0358 13 C 3.6519 1.1189 -0.1837 C.ar 1 LIG1 0.0424 14 C -0.5322 -0.7030 -0.7367 C.3 1 LIG1 0.0503 15 C 6.4972 1.2262 -0.4732 C.ar 1 LIG1 0.0656 16 C 9.2800 0.4181 1.2294 C.3 1 LIG1 0.0634 17 C 9.0421 2.7576 0.9954 C.3 1 LIG1 0.0634 18 C 1.3117 2.0350 -0.3329 C.2 1 LIG1 0.4077 19 C 4.2542 1.9715 -1.1388 C.ar 1 LIG1 -0.0031 20 C 4.4930 0.3027 0.6058 C.ar 1 LIG1 -0.0382 21 C 5.6539 2.0246 -1.2834 C.ar 1 LIG1 0.1461 22 C 5.8923 0.3559 0.4641 C.ar 1 LIG1 -0.0361 23 C -2.5220 0.4009 -1.7363 C.2 1 LIG1 0.2100 24 C -4.0427 0.5020 -1.7008 C.3 1 LIG1 0.0121 25 H -0.4654 0.0776 1.2931 H 1 LIG1 0.0766 26 H 1.8986 -1.0414 0.1411 H 1 LIG1 0.0507 27 H 1.7968 -0.1227 1.6532 H 1 LIG1 0.0507 28 H 8.2190 -0.7641 -0.2723 H 1 LIG1 0.0486 29 H 9.5862 0.1203 -0.8921 H 1 LIG1 0.0486 30 H 9.3549 2.6920 -1.1500 H 1 LIG1 0.0486 31 H 7.8411 3.4227 -0.6716 H 1 LIG1 0.0486 32 H -0.0162 -0.5641 -1.6887 H 1 LIG1 0.0499 33 H -0.4044 -1.7526 -0.4708 H 1 LIG1 0.0499 34 H 9.9958 -0.3611 1.4913 H 1 LIG1 0.0575 35 H 8.4804 0.3725 1.9692 H 1 LIG1 0.0575 36 H 8.2144 2.7767 1.7063 H 1 LIG1 0.0575 37 H 9.5774 3.7008 1.1045 H 1 LIG1 0.0575 38 H 3.6580 2.5849 -1.7963 H 1 LIG1 0.0665 39 H 4.0808 -0.3712 1.3415 H 1 LIG1 0.0637 40 H 6.4868 -0.2808 1.1001 H 1 LIG1 0.0637 41 H -2.5768 -0.9850 -0.2650 H 1 LIG1 0.1488 42 H -4.3998 1.2219 -2.4381 H 1 LIG1 0.0322 43 H -4.4949 -0.4652 -1.9218 H 1 LIG1 0.0322 44 H -4.3800 0.8267 -0.7162 H 1 LIG1 0.0322 @BOND 1 1 21 1 2 2 9 1 3 2 18 1 4 3 16 1 5 3 17 1 6 4 18 2 7 5 23 2 8 6 10 1 9 6 13 1 10 6 18 am 11 7 11 1 12 7 12 1 13 7 15 1 14 8 14 1 15 8 23 am 16 8 41 1 17 9 10 1 18 9 14 1 19 9 25 1 20 10 26 1 21 10 27 1 22 11 16 1 23 11 28 1 24 11 29 1 25 12 17 1 26 12 30 1 27 12 31 1 28 13 19 ar 29 13 20 ar 30 14 32 1 31 14 33 1 32 15 21 ar 33 15 22 ar 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 19 21 ar 39 19 38 1 40 20 22 ar 41 20 39 1 42 22 40 1 43 23 24 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE LINEZOLID 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 6.5268 3.4810 -1.8135 F 1 LIG1 -0.2035 2 O 0.2631 1.7076 -0.8191 O.3 1 LIG1 -0.4436 3 O 9.8550 1.3414 1.6871 O.3 1 LIG1 -0.3767 4 O 1.7135 3.4521 -0.8451 O.2 1 LIG1 -0.2259 5 O -2.3596 -1.5142 -1.9124 O.2 1 LIG1 -0.2761 6 N 2.3869 1.1880 -0.6844 N.am 1 LIG1 -0.2336 7 N 8.0786 1.5344 -0.5001 N.pl3 1 LIG1 -0.3233 8 N -2.1588 0.0421 -0.2783 N.am 1 LIG1 -0.3120 9 C 0.2427 0.2906 -0.8415 C.3 1 LIG1 0.1361 10 C 1.6848 -0.0623 -0.4817 C.3 1 LIG1 0.0616 11 C 8.8936 0.3383 -0.3033 C.3 1 LIG1 0.0358 12 C 8.6505 2.7323 0.1094 C.3 1 LIG1 0.0358 13 C 3.8141 1.2905 -0.6410 C.ar 1 LIG1 0.0424 14 C -0.7983 -0.2770 0.1390 C.3 1 LIG1 0.0503 15 C 6.6703 1.4398 -0.5447 C.ar 1 LIG1 0.0656 16 C 9.2483 0.1538 1.1863 C.3 1 LIG1 0.0634 17 C 8.9884 2.4680 1.5879 C.3 1 LIG1 0.0634 18 C 1.4894 2.2441 -0.7965 C.2 1 LIG1 0.4077 19 C 4.5065 2.3688 -1.2407 C.ar 1 LIG1 -0.0031 20 C 4.5728 0.2757 -0.0154 C.ar 1 LIG1 -0.0382 21 C 5.9118 2.4432 -1.1952 C.ar 1 LIG1 0.1461 22 C 5.9776 0.3495 0.0326 C.ar 1 LIG1 -0.0361 23 C -2.8282 -0.5846 -1.2567 C.2 1 LIG1 0.2100 24 C -4.2399 -0.0830 -1.5386 C.3 1 LIG1 0.0121 25 H 0.0310 -0.0334 -1.8612 H 1 LIG1 0.0766 26 H 2.0748 -0.8608 -1.1141 H 1 LIG1 0.0507 27 H 1.7729 -0.3645 0.5631 H 1 LIG1 0.0507 28 H 8.3994 -0.5480 -0.7019 H 1 LIG1 0.0486 29 H 9.8107 0.4578 -0.8812 H 1 LIG1 0.0486 30 H 9.5551 3.0016 -0.4367 H 1 LIG1 0.0486 31 H 7.9795 3.5875 0.0411 H 1 LIG1 0.0486 32 H -0.6867 -1.3595 0.2209 H 1 LIG1 0.0499 33 H -0.6369 0.1280 1.1385 H 1 LIG1 0.0499 34 H 9.9449 -0.6762 1.3043 H 1 LIG1 0.0575 35 H 8.3676 -0.0872 1.7823 H 1 LIG1 0.0575 36 H 8.0818 2.2976 2.1710 H 1 LIG1 0.0575 37 H 9.4860 3.3365 2.0195 H 1 LIG1 0.0575 38 H 3.9784 3.1487 -1.7670 H 1 LIG1 0.0665 39 H 4.0909 -0.5721 0.4474 H 1 LIG1 0.0637 40 H 6.5062 -0.4469 0.5323 H 1 LIG1 0.0637 41 H -2.6195 0.8001 0.2041 H 1 LIG1 0.1488 42 H -4.2199 0.9674 -1.8301 H 1 LIG1 0.0322 43 H -4.6987 -0.6527 -2.3473 H 1 LIG1 0.0322 44 H -4.8654 -0.1855 -0.6515 H 1 LIG1 0.0322 @BOND 1 1 21 1 2 2 9 1 3 2 18 1 4 3 16 1 5 3 17 1 6 4 18 2 7 5 23 2 8 6 10 1 9 6 13 1 10 6 18 am 11 7 11 1 12 7 12 1 13 7 15 1 14 8 14 1 15 8 23 am 16 8 41 1 17 9 10 1 18 9 14 1 19 9 25 1 20 10 26 1 21 10 27 1 22 11 16 1 23 11 28 1 24 11 29 1 25 12 17 1 26 12 30 1 27 12 31 1 28 13 19 ar 29 13 20 ar 30 14 32 1 31 14 33 1 32 15 21 ar 33 15 22 ar 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 19 21 ar 39 19 38 1 40 20 22 ar 41 20 39 1 42 22 40 1 43 23 24 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE ESOMEPRAZOLE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.7010 -0.1335 -0.1313 S.O 1 LIG1 0.0954 2 O 1.7980 4.2509 3.3705 O.3 1 LIG1 -0.4945 3 O 0.8934 -1.6133 -0.4693 O.2 1 LIG1 -0.2488 4 O -2.3844 3.7920 -5.9344 O.3 1 LIG1 -0.4950 5 N -0.8119 1.4620 -1.7774 N.ar 1 LIG1 -0.3309 6 N 0.9047 0.4452 -2.8627 N.ar 1 LIG1 -0.2200 7 N 3.2595 0.4952 2.2192 N.ar 1 LIG1 -0.2582 8 C 2.3897 0.6346 -0.0328 C.3 1 LIG1 0.0734 9 C 2.5769 1.2603 1.3397 C.ar 1 LIG1 0.0603 10 C 2.0665 2.5436 1.6662 C.ar 1 LIG1 0.0136 11 C 0.2486 0.6396 -1.7201 C.ar 1 LIG1 0.1981 12 C -0.9036 1.8889 -3.0918 C.ar 1 LIG1 0.0704 13 C 2.2748 3.0257 2.9816 C.ar 1 LIG1 0.1290 14 C 0.1831 1.2352 -3.7447 C.ar 1 LIG1 0.0903 15 C 3.0035 2.2309 3.8934 C.ar 1 LIG1 0.0095 16 C 1.3138 3.3827 0.6425 C.3 1 LIG1 -0.0345 17 C -1.7804 2.7455 -3.7802 C.ar 1 LIG1 0.0055 18 C 3.4691 0.9747 3.4607 C.ar 1 LIG1 0.0343 19 C 0.3638 1.4715 -5.1241 C.ar 1 LIG1 -0.0308 20 C -1.5857 2.9730 -5.1661 C.ar 1 LIG1 0.1222 21 C -0.5120 2.3301 -5.8206 C.ar 1 LIG1 -0.0178 22 C 3.2824 2.7060 5.3066 C.3 1 LIG1 -0.0348 23 C 0.4724 4.2027 3.8737 C.3 1 LIG1 0.0788 24 C -3.4721 4.4502 -5.3017 C.3 1 LIG1 0.0788 25 H 3.1355 -0.1438 -0.1990 H 1 LIG1 0.0470 26 H 2.5425 1.3752 -0.8163 H 1 LIG1 0.0470 27 H -1.4098 1.6955 -0.9983 H 1 LIG1 0.1679 28 H 1.8673 3.4515 -0.2934 H 1 LIG1 0.0279 29 H 0.3384 2.9425 0.4387 H 1 LIG1 0.0279 30 H 1.1517 4.4033 0.9877 H 1 LIG1 0.0279 31 H -2.5848 3.2112 -3.2323 H 1 LIG1 0.0675 32 H 4.0253 0.3331 4.1282 H 1 LIG1 0.0833 33 H 1.1773 0.9911 -5.6469 H 1 LIG1 0.0641 34 H -0.3583 2.4990 -6.8765 H 1 LIG1 0.0655 35 H 2.3963 2.5813 5.9289 H 1 LIG1 0.0279 36 H 4.0982 2.1399 5.7572 H 1 LIG1 0.0279 37 H 3.5626 3.7597 5.3118 H 1 LIG1 0.0279 38 H 0.1542 5.2048 4.1606 H 1 LIG1 0.0660 39 H -0.2263 3.8309 3.1232 H 1 LIG1 0.0660 40 H 0.4055 3.5642 4.7554 H 1 LIG1 0.0660 41 H -4.0030 5.0551 -6.0366 H 1 LIG1 0.0660 42 H -4.1841 3.7353 -4.8872 H 1 LIG1 0.0660 43 H -3.1284 5.1186 -4.5112 H 1 LIG1 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 ar 9 5 12 ar 10 5 27 1 11 6 11 ar 12 6 14 ar 13 7 9 ar 14 7 18 ar 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 ar 19 10 13 ar 20 10 16 1 21 12 14 ar 22 12 17 ar 23 13 15 ar 24 14 19 ar 25 15 18 ar 26 15 22 1 27 16 28 1 28 16 29 1 29 16 30 1 30 17 20 ar 31 17 31 1 32 18 32 1 33 19 21 ar 34 19 33 1 35 20 21 ar 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE ESOMEPRAZOLE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 3.0181 2.6653 -1.1829 S.O 1 LIG1 0.0954 2 O 0.5013 2.7026 3.9498 O.3 1 LIG1 -0.4945 3 O 4.2917 2.4944 -2.0134 O.2 1 LIG1 -0.2488 4 O -3.2925 2.6682 -5.5169 O.3 1 LIG1 -0.4950 5 N 0.6311 3.1972 -2.4332 N.ar 1 LIG1 -0.3309 6 N 1.6144 1.2896 -3.1765 N.ar 1 LIG1 -0.2200 7 N 3.8890 1.2682 1.9415 N.ar 1 LIG1 -0.2582 8 C 2.7841 1.1043 -0.2031 C.3 1 LIG1 0.0734 9 C 2.7262 1.4450 1.2771 C.ar 1 LIG1 0.0603 10 C 1.5433 1.9171 1.9029 C.ar 1 LIG1 0.0136 11 C 1.6625 2.3399 -2.3590 C.ar 1 LIG1 0.1981 12 C -0.2267 2.6927 -3.3964 C.ar 1 LIG1 0.0704 13 C 1.6019 2.2290 3.2834 C.ar 1 LIG1 0.1290 14 C 0.4163 1.5001 -3.8423 C.ar 1 LIG1 0.0903 15 C 2.8141 2.0268 3.9788 C.ar 1 LIG1 0.0095 16 C 0.2469 2.0903 1.1232 C.3 1 LIG1 -0.0345 17 C -1.4581 3.1178 -3.9251 C.ar 1 LIG1 0.0055 18 C 3.9254 1.5483 3.2589 C.ar 1 LIG1 0.0343 19 C -0.2225 0.7402 -4.8451 C.ar 1 LIG1 -0.0308 20 C -2.0876 2.3434 -4.9322 C.ar 1 LIG1 0.1222 21 C -1.4581 1.1609 -5.3794 C.ar 1 LIG1 -0.0178 22 C 2.9298 2.3163 5.4631 C.3 1 LIG1 -0.0348 23 C 0.3784 4.1150 3.8964 C.3 1 LIG1 0.0788 24 C -3.9467 3.8530 -5.0868 C.3 1 LIG1 0.0788 25 H 1.8880 0.5664 -0.5084 H 1 LIG1 0.0470 26 H 3.6236 0.4381 -0.4058 H 1 LIG1 0.0470 27 H 0.5346 4.0400 -1.8861 H 1 LIG1 0.1679 28 H 0.3289 2.9342 0.4391 H 1 LIG1 0.0279 29 H -0.6041 2.2752 1.7780 H 1 LIG1 0.0279 30 H 0.0115 1.1963 0.5467 H 1 LIG1 0.0279 31 H -1.8957 4.0292 -3.5482 H 1 LIG1 0.0675 32 H 4.8728 1.3855 3.7514 H 1 LIG1 0.0833 33 H 0.2393 -0.1676 -5.2038 H 1 LIG1 0.0641 34 H -1.9324 0.5664 -6.1467 H 1 LIG1 0.0655 35 H 3.0256 3.3888 5.6327 H 1 LIG1 0.0279 36 H 2.0480 1.9598 5.9961 H 1 LIG1 0.0279 37 H 3.8028 1.8238 5.8924 H 1 LIG1 0.0279 38 H -0.5136 4.4245 4.4408 H 1 LIG1 0.0660 39 H 1.2380 4.6058 4.3542 H 1 LIG1 0.0660 40 H 0.2841 4.4690 2.8690 H 1 LIG1 0.0660 41 H -4.8788 3.9700 -5.6394 H 1 LIG1 0.0660 42 H -4.1961 3.8081 -4.0258 H 1 LIG1 0.0660 43 H -3.3370 4.7371 -5.2782 H 1 LIG1 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 ar 9 5 12 ar 10 5 27 1 11 6 11 ar 12 6 14 ar 13 7 9 ar 14 7 18 ar 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 ar 19 10 13 ar 20 10 16 1 21 12 14 ar 22 12 17 ar 23 13 15 ar 24 14 19 ar 25 15 18 ar 26 15 22 1 27 16 28 1 28 16 29 1 29 16 30 1 30 17 20 ar 31 17 31 1 32 18 32 1 33 19 21 ar 34 19 33 1 35 20 21 ar 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE GEMIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4350 1.5043 -0.1192 C.ar 1 LIG1 0.1469 2 C 0.2705 0.2314 0.4746 C.ar 1 LIG1 0.0678 3 C 2.8024 -0.0220 0.5533 C.ar 1 LIG1 0.1221 4 N 1.7416 1.9937 -0.3221 N.ar 1 LIG1 -0.3278 5 N -0.6208 2.2623 -0.4976 N.ar 1 LIG1 -0.2113 6 N -2.9177 2.6923 -0.7190 N.pl3 1 LIG1 -0.3066 7 C 1.4541 -0.5915 0.8629 C.ar 1 LIG1 0.2050 8 C -1.8857 1.8230 -0.2975 C.ar 1 LIG1 0.1595 9 C 2.8466 1.2106 -0.0137 C.ar 1 LIG1 0.0245 10 H -5.4911 3.5770 -1.7229 H 1 LIG1 0.0390 11 C -3.9520 4.8138 -0.9912 C.2 1 LIG1 0.0805 12 C -1.0424 -0.2420 0.6777 C.ar 1 LIG1 -0.0087 13 C 1.8718 3.3049 -0.9592 C.3 1 LIG1 0.0360 14 C -5.0454 3.7951 -0.7511 C.3 1 LIG1 0.0301 15 C 4.0548 -0.7396 0.8353 C.2 1 LIG1 0.3420 16 C -2.1354 0.5555 0.2902 C.ar 1 LIG1 0.1639 17 C -2.6227 4.0944 -0.9827 C.3 1 LIG1 0.0554 18 C -4.2894 2.5536 -0.2529 C.3 1 LIG1 0.0232 19 C 1.4659 4.5573 -0.2096 C.3 1 LIG1 -0.0302 20 C 2.9228 4.2877 -0.4846 C.3 1 LIG1 -0.0302 21 N -4.1426 6.0537 -1.1822 N.2 1 LIG1 -0.0923 22 O 1.3063 -1.6882 1.4043 O.2 1 LIG1 -0.2862 23 O 4.1362 -1.8611 1.3333 O.2 1 LIG1 -0.2449 24 F -3.3887 0.0802 0.4845 F 1 LIG1 -0.2019 25 O 5.1829 -0.0478 0.4934 O.3 1 LIG1 -0.4770 26 C -6.1376 4.2796 0.2227 C.3 1 LIG1 0.0026 27 O -2.9358 6.7365 -1.3836 O.2 1 LIG1 -0.3971 28 N -7.2165 3.3124 0.2992 N.3 1 LIG1 -0.3293 29 C -3.2398 8.1050 -1.5828 C.3 1 LIG1 0.1072 30 H 3.7738 1.6959 -0.2808 H 1 LIG1 0.0819 31 H -1.2231 -1.2096 1.1232 H 1 LIG1 0.0655 32 H 1.6645 3.2569 -2.0267 H 1 LIG1 0.0528 33 H -1.9826 4.5153 -0.2060 H 1 LIG1 0.0527 34 H -2.1270 4.2056 -1.9477 H 1 LIG1 0.0527 35 H -4.7541 1.6470 -0.6407 H 1 LIG1 0.0471 36 H -4.2933 2.5037 0.8370 H 1 LIG1 0.0471 37 H 0.9839 5.3482 -0.7807 H 1 LIG1 0.0286 38 H 1.1195 4.4450 0.8160 H 1 LIG1 0.0286 39 H 3.5426 4.0161 0.3677 H 1 LIG1 0.0286 40 H 3.4102 4.9043 -1.2369 H 1 LIG1 0.0286 41 H 5.9693 -0.5343 0.6872 H 1 LIG1 0.2954 42 H -5.7254 4.4435 1.2191 H 1 LIG1 0.0429 43 H -6.5578 5.2285 -0.1131 H 1 LIG1 0.0429 44 H -7.9416 3.6573 0.9125 H 1 LIG1 0.1182 45 H -7.6407 3.1981 -0.6106 H 1 LIG1 0.1182 46 H -2.3176 8.6636 -1.7425 H 1 LIG1 0.0687 47 H -3.8735 8.2474 -2.4597 H 1 LIG1 0.0687 48 H -3.7426 8.5307 -0.7128 H 1 LIG1 0.0687 @BOND 1 1 2 ar 2 1 4 ar 3 1 5 ar 4 2 7 ar 5 2 12 ar 6 3 9 ar 7 3 15 1 8 3 7 ar 9 4 9 ar 10 4 13 1 11 5 8 ar 12 6 8 1 13 6 17 1 14 6 18 1 15 7 22 2 16 8 16 ar 17 9 30 1 18 10 14 1 19 11 17 1 20 11 21 2 21 11 14 1 22 12 16 ar 23 12 31 1 24 13 19 1 25 13 20 1 26 13 32 1 27 14 18 1 28 14 26 1 29 15 23 2 30 15 25 1 31 16 24 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 19 20 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 21 27 1 42 25 41 1 43 26 28 1 44 26 42 1 45 26 43 1 46 27 29 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @MOLECULE GEMIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4512 1.6156 0.1240 C.ar 1 LIG1 0.1469 2 C 0.2802 0.2325 0.3645 C.ar 1 LIG1 0.0678 3 C 2.8001 -0.0780 0.1786 C.ar 1 LIG1 0.1221 4 N 1.7583 2.1178 -0.0419 N.ar 1 LIG1 -0.3278 5 N -0.5990 2.4664 0.0458 N.ar 1 LIG1 -0.2113 6 N -2.8891 2.9778 0.1162 N.pl3 1 LIG1 -0.3066 7 C 1.4557 -0.6858 0.4263 C.ar 1 LIG1 0.2050 8 C -1.8635 2.0090 0.2041 C.ar 1 LIG1 0.1595 9 C 2.8514 1.2607 -0.0398 C.ar 1 LIG1 0.0245 10 H -5.4212 4.3078 0.6129 H 1 LIG1 0.0390 11 C -3.9554 4.9029 -0.7771 C.2 1 LIG1 0.0805 12 C -1.0321 -0.2547 0.5358 C.ar 1 LIG1 -0.0087 13 C 1.8929 3.5475 -0.3247 C.3 1 LIG1 0.0360 14 C -5.0370 3.9382 -0.3393 C.3 1 LIG1 0.0301 15 C 4.0409 -0.8673 0.1618 C.2 1 LIG1 0.3420 16 C -2.1187 0.6364 0.4591 C.ar 1 LIG1 0.1639 17 C -2.6119 4.2841 -0.4651 C.3 1 LIG1 0.0554 18 C -4.2828 2.6209 -0.1016 C.3 1 LIG1 0.0232 19 C 1.5950 4.5665 0.7557 C.3 1 LIG1 -0.0302 20 C 3.0152 4.3512 0.3000 C.3 1 LIG1 -0.0302 21 N -4.1639 6.0406 -1.2990 N.2 1 LIG1 -0.0923 22 O 1.3041 -1.8851 0.6634 O.2 1 LIG1 -0.2862 23 O 4.1139 -2.0828 0.3337 O.2 1 LIG1 -0.2449 24 F -3.3711 0.1522 0.6371 F 1 LIG1 -0.2019 25 O 5.1682 -0.1292 -0.0676 O.3 1 LIG1 -0.4770 26 C -6.1958 3.8105 -1.3479 C.3 1 LIG1 0.0026 27 O -2.9642 6.7041 -1.5878 O.2 1 LIG1 -0.3971 28 N -7.2600 2.9896 -0.8009 N.3 1 LIG1 -0.3293 29 C -3.2892 7.9563 -2.1636 C.3 1 LIG1 0.1072 30 H 3.7759 1.7833 -0.2373 H 1 LIG1 0.0819 31 H -1.2173 -1.3021 0.7253 H 1 LIG1 0.0655 32 H 1.6041 3.7852 -1.3469 H 1 LIG1 0.0528 33 H -2.0635 4.9082 0.2413 H 1 LIG1 0.0527 34 H -2.0281 4.1911 -1.3820 H 1 LIG1 0.0527 35 H -4.3512 1.9663 -0.9718 H 1 LIG1 0.0471 36 H -4.6999 2.0969 0.7586 H 1 LIG1 0.0471 37 H 1.1038 5.4886 0.4520 H 1 LIG1 0.0286 38 H 1.3228 4.1956 1.7420 H 1 LIG1 0.0286 39 H 3.6860 3.8543 0.9981 H 1 LIG1 0.0286 40 H 3.4688 5.1344 -0.3039 H 1 LIG1 0.0286 41 H 5.9471 -0.6638 -0.0715 H 1 LIG1 0.2954 42 H -6.6134 4.7916 -1.5773 H 1 LIG1 0.0429 43 H -5.8487 3.3796 -2.2878 H 1 LIG1 0.0429 44 H -8.0078 2.9055 -1.4751 H 1 LIG1 0.1182 45 H -6.9216 2.0534 -0.6293 H 1 LIG1 0.1182 46 H -2.3731 8.4974 -2.4000 H 1 LIG1 0.0687 47 H -3.8535 7.8331 -3.0894 H 1 LIG1 0.0687 48 H -3.8725 8.5703 -1.4754 H 1 LIG1 0.0687 @BOND 1 1 2 ar 2 1 4 ar 3 1 5 ar 4 2 7 ar 5 2 12 ar 6 3 9 ar 7 3 15 1 8 3 7 ar 9 4 9 ar 10 4 13 1 11 5 8 ar 12 6 8 1 13 6 17 1 14 6 18 1 15 7 22 2 16 8 16 ar 17 9 30 1 18 10 14 1 19 11 17 1 20 11 21 2 21 11 14 1 22 12 16 ar 23 12 31 1 24 13 19 1 25 13 20 1 26 13 32 1 27 14 18 1 28 14 26 1 29 15 23 2 30 15 25 1 31 16 24 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 19 20 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 21 27 1 42 25 41 1 43 26 28 1 44 26 42 1 45 26 43 1 46 27 29 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @MOLECULE NATEGLINIDE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.7404 -3.6269 1.8295 O.2 1 LIG1 -0.2755 2 O -0.1219 0.0392 1.0725 O.3 1 LIG1 -0.4793 3 OXT -0.5431 0.0907 -1.1426 O.2 1 LIG1 -0.2489 4 N -1.1298 -2.7466 0.5056 N.am 1 LIG1 -0.3019 5 C -0.1569 -7.5651 2.8424 C.3 1 LIG1 -0.0387 6 C 0.5033 -6.2625 3.3445 C.3 1 LIG1 -0.0493 7 C -0.5046 -7.4378 1.3416 C.3 1 LIG1 -0.0493 8 C -0.7253 -4.9128 1.5733 C.3 1 LIG1 0.0356 9 C -0.3853 -5.0375 3.0727 C.3 1 LIG1 -0.0417 10 C -1.3908 -6.2106 1.0708 C.3 1 LIG1 -0.0417 11 C 0.6708 -8.8288 3.2000 C.3 1 LIG1 -0.0439 12 C -1.6249 -3.6972 1.3128 C.2 0 ACE0 0.2168 13 C -0.1469 -10.1221 3.0421 C.3 1 LIG1 -0.0624 14 C 2.0110 -8.9396 2.4495 C.3 1 LIG1 -0.0624 15 CA -1.8164 -1.5107 0.1420 C.3 1 LIG1 0.1242 16 CB -2.7774 -1.7537 -1.0449 C.3 1 LIG1 0.0012 17 C -0.7869 -0.3894 -0.0376 C.2 1 LIG1 0.3256 18 CG -3.7166 -0.6001 -1.3547 C.ar 1 LIG1 -0.0451 19 CD1 -3.5276 0.1865 -2.5110 C.ar 1 LIG1 -0.0585 20 CD2 -4.7883 -0.3127 -0.4832 C.ar 1 LIG1 -0.0585 21 CE1 -4.4014 1.2552 -2.7906 C.ar 1 LIG1 -0.0615 22 CE2 -5.6622 0.7558 -0.7635 C.ar 1 LIG1 -0.0615 23 CZ -5.4687 1.5402 -1.9170 C.ar 1 LIG1 -0.0617 24 H -1.1019 -7.6535 3.3811 H 1 LIG1 0.0303 25 H 0.7041 -6.3325 4.4140 H 1 LIG1 0.0268 26 H 1.4676 -6.1141 2.8585 H 1 LIG1 0.0268 27 H 0.4065 -7.3536 0.7488 H 1 LIG1 0.0268 28 H -1.0206 -8.3312 0.9911 H 1 LIG1 0.0268 29 H 0.2078 -4.7749 1.0238 H 1 LIG1 0.0394 30 H -1.3003 -5.1195 3.6618 H 1 LIG1 0.0273 31 H 0.1229 -4.1362 3.4182 H 1 LIG1 0.0273 32 H -1.5935 -6.1380 0.0014 H 1 LIG1 0.0273 33 H -2.3573 -6.3519 1.5576 H 1 LIG1 0.0273 34 H 0.9117 -8.7550 4.2615 H 1 LIG1 0.0298 35 H 0.4073 -10.9817 3.4201 H 1 LIG1 0.0232 36 H -1.0833 -10.0693 3.5981 H 1 LIG1 0.0232 37 H -0.3883 -10.3240 1.9987 H 1 LIG1 0.0232 38 H 2.5801 -9.8002 2.8018 H 1 LIG1 0.0232 39 H 1.8647 -9.0671 1.3770 H 1 LIG1 0.0232 40 H 2.6364 -8.0606 2.6013 H 1 LIG1 0.0232 41 H -0.2040 -2.8801 0.1257 H 1 LIG1 0.1495 42 HA -2.4221 -1.2099 0.9984 H 1 LIG1 0.0618 43 HB1 -2.2076 -2.0104 -1.9393 H 1 LIG1 0.0337 44 HB2 -3.4018 -2.6237 -0.8375 H 1 LIG1 0.0337 45 HD1 -2.7094 -0.0237 -3.1843 H 1 LIG1 0.0620 46 HD2 -4.9415 -0.9112 0.4032 H 1 LIG1 0.0620 47 H 0.4967 0.7249 0.8736 H 1 LIG1 0.2951 48 HE1 -4.2523 1.8567 -3.6751 H 1 LIG1 0.0618 49 HE2 -6.4808 0.9734 -0.0935 H 1 LIG1 0.0618 50 HZ -6.1386 2.3598 -2.1317 H 1 LIG1 0.0618 @BOND 1 1 12 2 2 2 17 1 3 2 47 1 4 3 17 2 5 4 12 am 6 4 41 1 7 4 15 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 1 20 8 12 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 14 1 28 11 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 17 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 ar 42 18 20 ar 43 19 21 ar 44 19 45 1 45 20 22 ar 46 20 46 1 47 21 23 ar 48 21 48 1 49 22 23 ar 50 22 49 1 51 23 50 1 @MOLECULE NATEGLINIDE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.5260 -3.5297 1.9074 O.2 1 LIG1 -0.2755 2 O 0.0150 -0.1268 0.8916 O.3 1 LIG1 -0.4793 3 OXT -2.1294 0.1375 1.5387 O.2 1 LIG1 -0.2489 4 N -1.1116 -2.8449 0.2682 N.am 1 LIG1 -0.3019 5 C -0.1232 -7.6300 2.6631 C.3 1 LIG1 -0.0387 6 C 0.7187 -6.3704 2.9616 C.3 1 LIG1 -0.0493 7 C -0.7297 -7.5373 1.2443 C.3 1 LIG1 -0.0493 8 C -0.7041 -4.9950 1.3640 C.3 1 LIG1 0.0356 9 C -0.1053 -5.0846 2.7828 C.3 1 LIG1 -0.0417 10 C -1.5510 -6.2494 1.0658 C.3 1 LIG1 -0.0417 11 C 0.6537 -8.9452 2.9395 C.3 1 LIG1 -0.0439 12 C -1.5374 -3.7169 1.1987 C.2 0 ACE0 0.2168 13 C -0.2785 -10.1670 3.0067 C.3 1 LIG1 -0.0624 14 C 1.8202 -9.2060 1.9684 C.3 1 LIG1 -0.0624 15 CA -1.7259 -1.5726 -0.1228 C.3 1 LIG1 0.1242 16 CB -3.2425 -1.6928 -0.4211 C.3 1 LIG1 0.0012 17 C -1.3091 -0.4461 0.8333 C.2 1 LIG1 0.3256 18 CG -3.8305 -0.5278 -1.2000 C.ar 1 LIG1 -0.0451 19 CD1 -3.5623 -0.3949 -2.5788 C.ar 1 LIG1 -0.0585 20 CD2 -4.6478 0.4244 -0.5540 C.ar 1 LIG1 -0.0585 21 CE1 -4.1036 0.6836 -3.3053 C.ar 1 LIG1 -0.0615 22 CE2 -5.1884 1.5031 -1.2807 C.ar 1 LIG1 -0.0615 23 CZ -4.9164 1.6331 -2.6563 C.ar 1 LIG1 -0.0617 24 H -0.9572 -7.6115 3.3669 H 1 LIG1 0.0303 25 H 1.1064 -6.4118 3.9800 H 1 LIG1 0.0268 26 H 1.5859 -6.3287 2.3026 H 1 LIG1 0.0268 27 H 0.0606 -7.5594 0.4937 H 1 LIG1 0.0268 28 H -1.3703 -8.3959 1.0450 H 1 LIG1 0.0268 29 H 0.1202 -4.9645 0.6490 H 1 LIG1 0.0394 30 H -0.9000 -5.0603 3.5304 H 1 LIG1 0.0273 31 H 0.5271 -4.2175 2.9783 H 1 LIG1 0.0273 32 H -1.9404 -6.2054 0.0477 H 1 LIG1 0.0273 33 H -2.4196 -6.2838 1.7255 H 1 LIG1 0.0273 34 H 1.0907 -8.8474 3.9344 H 1 LIG1 0.0298 35 H 0.2661 -11.0551 3.3286 H 1 LIG1 0.0232 36 H -1.0897 -10.0079 3.7177 H 1 LIG1 0.0232 37 H -0.7227 -10.3915 2.0371 H 1 LIG1 0.0232 38 H 2.3747 -10.0975 2.2624 H 1 LIG1 0.0232 39 H 1.4697 -9.3662 0.9488 H 1 LIG1 0.0232 40 H 2.5302 -8.3799 1.9539 H 1 LIG1 0.0232 41 H -0.2736 -3.0950 -0.2361 H 1 LIG1 0.1495 42 HA -1.2465 -1.3280 -1.0710 H 1 LIG1 0.0618 43 HB1 -3.4262 -2.5960 -1.0046 H 1 LIG1 0.0337 44 HB2 -3.8097 -1.8169 0.5019 H 1 LIG1 0.0337 45 HD1 -2.9396 -1.1197 -3.0826 H 1 LIG1 0.0620 46 HD2 -4.8586 0.3335 0.5016 H 1 LIG1 0.0620 47 H 0.1842 0.5672 1.5097 H 1 LIG1 0.2951 48 HE1 -3.8952 0.7825 -4.3604 H 1 LIG1 0.0618 49 HE2 -5.8114 2.2310 -0.7822 H 1 LIG1 0.0618 50 HZ -5.3312 2.4603 -3.2133 H 1 LIG1 0.0618 @BOND 1 1 12 2 2 2 17 1 3 2 47 1 4 3 17 2 5 4 12 am 6 4 41 1 7 4 15 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 1 20 8 12 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 14 1 28 11 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 17 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 ar 42 18 20 ar 43 19 21 ar 44 19 45 1 45 20 22 ar 46 20 46 1 47 21 23 ar 48 21 48 1 49 22 23 ar 50 22 49 1 51 23 50 1 @MOLECULE NATEGLINIDE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.7011 -3.9192 1.3145 O.2 1 LIG1 -0.2755 2 O -0.3363 0.4282 1.0542 O.3 1 LIG1 -0.4793 3 OXT -0.8575 0.6325 -1.1307 O.2 1 LIG1 -0.2489 4 N -0.4887 -2.4355 0.1198 N.am 1 LIG1 -0.3019 5 C 0.1204 -7.0652 2.3907 C.3 1 LIG1 -0.0387 6 C -0.4468 -6.8509 0.9713 C.3 1 LIG1 -0.0493 7 C 0.2435 -5.7117 3.1256 C.3 1 LIG1 -0.0493 8 C 0.6056 -4.4946 0.8748 C.3 1 LIG1 0.0356 9 C 0.4032 -5.8522 0.1633 C.3 1 LIG1 -0.0417 10 C 1.0945 -4.7066 2.3261 C.3 1 LIG1 -0.0417 11 C -0.6566 -8.1508 3.1832 C.3 1 LIG1 -0.0439 12 C -0.6374 -3.5880 0.7912 C.2 0 ACE0 0.2168 13 C 0.1185 -8.6322 4.4217 C.3 1 LIG1 -0.0624 14 C -2.0929 -7.7469 3.5657 C.3 1 LIG1 -0.0624 15 CA -1.5304 -1.4302 -0.0682 C.3 1 LIG1 0.1242 16 CB -2.4288 -1.7995 -1.2714 C.3 1 LIG1 0.0012 17 C -0.8939 -0.0362 -0.0998 C.2 1 LIG1 0.3256 18 CG -3.6846 -0.9561 -1.4153 C.ar 1 LIG1 -0.0451 19 CD1 -3.7950 -0.0076 -2.4543 C.ar 1 LIG1 -0.0585 20 CD2 -4.7509 -1.1224 -0.5066 C.ar 1 LIG1 -0.0585 21 CE1 -4.9615 0.7717 -2.5802 C.ar 1 LIG1 -0.0615 22 CE2 -5.9175 -0.3433 -0.6332 C.ar 1 LIG1 -0.0615 23 CZ -6.0228 0.6042 -1.6698 C.ar 1 LIG1 -0.0617 24 H 1.1341 -7.4471 2.2574 H 1 LIG1 0.0303 25 H -0.4801 -7.8016 0.4384 H 1 LIG1 0.0268 26 H -1.4763 -6.4992 1.0204 H 1 LIG1 0.0268 27 H -0.7431 -5.2892 3.3116 H 1 LIG1 0.0268 28 H 0.6996 -5.8528 4.1050 H 1 LIG1 0.0268 29 H 1.4053 -3.9749 0.3441 H 1 LIG1 0.0394 30 H 1.3806 -6.2970 -0.0275 H 1 LIG1 0.0273 31 H -0.0478 -5.6994 -0.8182 H 1 LIG1 0.0273 32 H 1.1263 -3.7533 2.8555 H 1 LIG1 0.0273 33 H 2.1249 -5.0633 2.2997 H 1 LIG1 0.0273 34 H -0.7398 -9.0181 2.5268 H 1 LIG1 0.0298 35 H -0.3820 -9.4810 4.8884 H 1 LIG1 0.0232 36 H 1.1263 -8.9539 4.1581 H 1 LIG1 0.0232 37 H 0.2034 -7.8498 5.1757 H 1 LIG1 0.0232 38 H -2.6131 -8.5781 4.0425 H 1 LIG1 0.0232 39 H -2.1055 -6.9135 4.2679 H 1 LIG1 0.0232 40 H -2.6813 -7.4605 2.6948 H 1 LIG1 0.0232 41 H 0.4160 -2.2310 -0.2789 H 1 LIG1 0.1495 42 HA -2.1576 -1.4390 0.8247 H 1 LIG1 0.0618 43 HB1 -1.8510 -1.7542 -2.1959 H 1 LIG1 0.0337 44 HB2 -2.7528 -2.8372 -1.1809 H 1 LIG1 0.0337 45 HD1 -2.9839 0.1292 -3.1547 H 1 LIG1 0.0620 46 HD2 -4.6755 -1.8478 0.2905 H 1 LIG1 0.0620 47 H 0.0382 1.2888 0.9467 H 1 LIG1 0.2951 48 HE1 -5.0416 1.4985 -3.3751 H 1 LIG1 0.0618 49 HE2 -6.7313 -0.4726 0.0649 H 1 LIG1 0.0618 50 HZ -6.9172 1.2019 -1.7667 H 1 LIG1 0.0618 @BOND 1 1 12 2 2 2 17 1 3 2 47 1 4 3 17 2 5 4 12 am 6 4 41 1 7 4 15 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 1 20 8 12 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 14 1 28 11 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 17 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 ar 42 18 20 ar 43 19 21 ar 44 19 45 1 45 20 22 ar 46 20 46 1 47 21 23 ar 48 21 48 1 49 22 23 ar 50 22 49 1 51 23 50 1 @MOLECULE NATEGLINIDE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.7485 -4.1757 0.9593 O.2 1 LIG1 -0.2755 2 O -4.1780 -1.0273 2.7277 O.3 1 LIG1 -0.4793 3 OXT -4.8310 -2.1440 0.8800 O.2 1 LIG1 -0.2489 4 N -1.5380 -2.0495 1.7126 N.am 1 LIG1 -0.3019 5 C 0.5843 -6.7227 2.5117 C.3 1 LIG1 -0.0387 6 C 1.0032 -5.7567 1.3830 C.3 1 LIG1 -0.0493 7 C -0.7049 -6.2158 3.1962 C.3 1 LIG1 -0.0493 8 C -0.0670 -3.7730 2.6440 C.3 1 LIG1 0.0356 9 C 1.1751 -4.3161 1.9007 C.3 1 LIG1 -0.0417 10 C -0.5412 -4.7764 3.7204 C.3 1 LIG1 -0.0417 11 C 0.5128 -8.1983 2.0345 C.3 1 LIG1 -0.0439 12 C -1.1970 -3.3501 1.6856 C.2 0 ACE0 0.2168 13 C 0.4743 -9.1881 3.2114 C.3 1 LIG1 -0.0624 14 C -0.6316 -8.4876 1.0452 C.3 1 LIG1 -0.0624 15 CA -2.5423 -1.3633 0.8942 C.3 1 LIG1 0.1242 16 CB -2.3957 -1.6528 -0.6218 C.3 1 LIG1 0.0012 17 C -3.9473 -1.5423 1.4866 C.2 1 LIG1 0.3256 18 CG -3.1300 -0.6784 -1.5279 C.ar 1 LIG1 -0.0451 19 CD1 -2.6229 0.6241 -1.7202 C.ar 1 LIG1 -0.0585 20 CD2 -4.3179 -1.0676 -2.1831 C.ar 1 LIG1 -0.0585 21 CE1 -3.3002 1.5317 -2.5579 C.ar 1 LIG1 -0.0615 22 CE2 -4.9951 -0.1596 -3.0202 C.ar 1 LIG1 -0.0615 23 CZ -4.4866 1.1402 -3.2077 C.ar 1 LIG1 -0.0617 24 H 1.3786 -6.6782 3.2587 H 1 LIG1 0.0303 25 H 1.9426 -6.0896 0.9406 H 1 LIG1 0.0268 26 H 0.2713 -5.7710 0.5767 H 1 LIG1 0.0268 27 H -1.5451 -6.2600 2.5044 H 1 LIG1 0.0268 28 H -0.9693 -6.8630 4.0319 H 1 LIG1 0.0268 29 H 0.2489 -2.8705 3.1700 H 1 LIG1 0.0394 30 H 2.0295 -4.2863 2.5780 H 1 LIG1 0.0273 31 H 1.4343 -3.6583 1.0699 H 1 LIG1 0.0273 32 H -1.4808 -4.4397 4.1608 H 1 LIG1 0.0273 33 H 0.1818 -4.7812 4.5371 H 1 LIG1 0.0273 34 H 1.4441 -8.4011 1.5037 H 1 LIG1 0.0298 35 H 0.5551 -10.2164 2.8580 H 1 LIG1 0.0232 36 H 1.3006 -9.0157 3.9015 H 1 LIG1 0.0232 37 H -0.4548 -9.1103 3.7758 H 1 LIG1 0.0232 38 H -0.5775 -9.5143 0.6824 H 1 LIG1 0.0232 39 H -1.6096 -8.3611 1.5094 H 1 LIG1 0.0232 40 H -0.5888 -7.8384 0.1714 H 1 LIG1 0.0232 41 H -1.0368 -1.4641 2.3646 H 1 LIG1 0.1495 42 HA -2.3138 -0.3055 1.0270 H 1 LIG1 0.0618 43 HB1 -1.3407 -1.6163 -0.8970 H 1 LIG1 0.0337 44 HB2 -2.7273 -2.6647 -0.8566 H 1 LIG1 0.0337 45 HD1 -1.7133 0.9307 -1.2246 H 1 LIG1 0.0620 46 HD2 -4.7161 -2.0619 -2.0421 H 1 LIG1 0.0620 47 H -5.0618 -1.1902 3.0190 H 1 LIG1 0.2951 48 HE1 -2.9094 2.5282 -2.7018 H 1 LIG1 0.0618 49 HE2 -5.9052 -0.4605 -3.5180 H 1 LIG1 0.0618 50 HZ -5.0061 1.8362 -3.8498 H 1 LIG1 0.0618 @BOND 1 1 12 2 2 2 17 1 3 2 47 1 4 3 17 2 5 4 12 am 6 4 41 1 7 4 15 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 1 20 8 12 1 21 8 29 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 14 1 28 11 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 17 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 ar 42 18 20 ar 43 19 21 ar 44 19 45 1 45 20 22 ar 46 20 46 1 47 21 23 ar 48 21 48 1 49 22 23 ar 50 22 49 1 51 23 50 1 @MOLECULE APOMORPHINE 37 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1193 1.5619 0.0622 C.3 1 LIG1 0.0401 2 C 2.1979 0.1488 1.4905 C.ar 1 LIG1 0.0308 3 C 1.1468 -0.6224 0.7757 C.ar 1 LIG1 -0.0091 4 C 0.1021 0.0175 0.0540 C.ar 1 LIG1 -0.0189 5 C 2.4529 1.4707 1.0537 C.ar 1 LIG1 -0.0341 6 C 1.5764 2.0830 -0.0210 C.3 1 LIG1 -0.0072 7 N -0.7160 2.1948 -0.9699 N.3 1 LIG1 -0.2978 8 C 2.9504 -0.3429 2.5954 C.ar 1 LIG1 0.1664 9 C -0.9272 -0.6787 -0.6342 C.ar 1 LIG1 -0.0409 10 C 3.9757 0.4384 3.1714 C.ar 1 LIG1 0.1589 11 C 3.4791 2.2463 1.6306 C.ar 1 LIG1 -0.0543 12 C -2.0473 1.6180 -0.8831 C.3 1 LIG1 0.0032 13 C -1.9526 0.1728 -1.3656 C.3 1 LIG1 -0.0145 14 C 4.2513 1.7251 2.6804 C.ar 1 LIG1 -0.0162 15 O 2.6869 -1.5582 3.1641 O.3 1 LIG1 -0.5029 16 C 1.1405 -2.0397 0.6844 C.ar 1 LIG1 -0.0536 17 O 4.6991 -0.0502 4.2207 O.3 1 LIG1 -0.5033 18 H -0.2831 1.8531 1.0344 H 1 LIG1 0.0515 19 C -0.8507 3.6369 -0.7742 C.3 1 LIG1 -0.0122 20 C 0.1397 -2.7609 0.0074 C.ar 1 LIG1 -0.0609 21 C -0.9007 -2.0823 -0.6425 C.ar 1 LIG1 -0.0582 22 H 2.0079 1.8430 -0.9937 H 1 LIG1 0.0332 23 H 1.6243 3.1649 0.0901 H 1 LIG1 0.0332 24 H 3.6692 3.2497 1.2786 H 1 LIG1 0.0622 25 H -2.4318 1.6716 0.1371 H 1 LIG1 0.0430 26 H -2.7458 2.1592 -1.5229 H 1 LIG1 0.0430 27 H -1.7051 0.1555 -2.4278 H 1 LIG1 0.0326 28 H -2.9292 -0.3029 -1.2714 H 1 LIG1 0.0326 29 H 5.0345 2.3218 3.1247 H 1 LIG1 0.0655 30 H 1.9264 -1.9769 2.7906 H 1 LIG1 0.2923 31 H 1.9371 -2.6183 1.1236 H 1 LIG1 0.0624 32 H 4.4098 -0.9182 4.4604 H 1 LIG1 0.2923 33 H 0.0871 4.1600 -0.9534 H 1 LIG1 0.0391 34 H -1.5696 4.0530 -1.4811 H 1 LIG1 0.0391 35 H -1.1943 3.8735 0.2339 H 1 LIG1 0.0391 36 H 0.1806 -3.8398 -0.0242 H 1 LIG1 0.0618 37 H -1.6617 -2.6375 -1.1710 H 1 LIG1 0.0620 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 1 18 1 5 2 5 ar 6 2 8 ar 7 2 3 1 8 3 4 ar 9 3 16 ar 10 4 9 ar 11 5 6 1 12 5 11 ar 13 6 22 1 14 6 23 1 15 7 12 1 16 7 19 1 17 8 15 1 18 8 10 ar 19 9 21 ar 20 9 13 1 21 10 14 ar 22 10 17 1 23 11 14 ar 24 11 24 1 25 12 13 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 20 ar 33 16 31 1 34 17 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 21 ar 39 20 36 1 40 21 37 1 @MOLECULE APOMORPHINE 37 40 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3158 1.5574 -0.1875 C.3 1 LIG1 0.0401 2 C 2.1411 0.1662 1.6218 C.ar 1 LIG1 0.0308 3 C 0.9788 -0.5565 1.0383 C.ar 1 LIG1 -0.0091 4 C 0.0965 0.0616 0.1127 C.ar 1 LIG1 -0.0189 5 C 2.1008 1.5809 1.6390 C.ar 1 LIG1 -0.0341 6 C 0.9202 2.3023 1.0252 C.3 1 LIG1 -0.0072 7 N -0.8743 2.3388 -0.5726 N.3 1 LIG1 -0.2978 8 C 3.3156 -0.4675 2.1221 C.ar 1 LIG1 0.1664 9 C -0.9365 -0.6181 -0.5735 C.ar 1 LIG1 -0.0409 10 C 4.3592 0.2948 2.6910 C.ar 1 LIG1 0.1589 11 C 3.1451 2.3381 2.2071 C.ar 1 LIG1 -0.0543 12 C -2.0442 1.5782 -1.0067 C.3 1 LIG1 0.0032 13 C -1.6577 0.2272 -1.6016 C.3 1 LIG1 -0.0145 14 C 4.2698 1.6950 2.7461 C.ar 1 LIG1 -0.0162 15 O 3.5020 -1.8191 2.0329 O.3 1 LIG1 -0.5029 16 C 0.6284 -1.8951 1.3633 C.ar 1 LIG1 -0.0536 17 O 5.4719 -0.3272 3.1790 O.3 1 LIG1 -0.5033 18 H 1.0343 1.5730 -1.0090 H 1 LIG1 0.0515 19 C -0.5309 3.3615 -1.5556 C.3 1 LIG1 -0.0122 20 C -0.4252 -2.5887 0.7352 C.ar 1 LIG1 -0.0609 21 C -1.1937 -1.9608 -0.2569 C.ar 1 LIG1 -0.0582 22 H 1.2170 3.3143 0.7483 H 1 LIG1 0.0332 23 H 0.1680 2.4032 1.8092 H 1 LIG1 0.0332 24 H 3.0897 3.4168 2.2253 H 1 LIG1 0.0622 25 H -2.6689 1.4041 -0.1298 H 1 LIG1 0.0430 26 H -2.6553 2.1533 -1.7038 H 1 LIG1 0.0430 27 H -1.0249 0.3533 -2.4812 H 1 LIG1 0.0326 28 H -2.5536 -0.2998 -1.9309 H 1 LIG1 0.0326 29 H 5.0708 2.2762 3.1792 H 1 LIG1 0.0655 30 H 2.8149 -2.2490 1.5469 H 1 LIG1 0.2923 31 H 1.1696 -2.4306 2.1264 H 1 LIG1 0.0624 32 H 5.4133 -1.2652 3.0721 H 1 LIG1 0.2923 33 H 0.2934 3.9850 -1.2098 H 1 LIG1 0.0391 34 H -0.2398 2.9085 -2.5043 H 1 LIG1 0.0391 35 H -1.3813 4.0192 -1.7391 H 1 LIG1 0.0391 36 H -0.6360 -3.6115 1.0109 H 1 LIG1 0.0618 37 H -1.9864 -2.4995 -0.7550 H 1 LIG1 0.0620 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 1 18 1 5 2 5 ar 6 2 8 ar 7 2 3 1 8 3 4 ar 9 3 16 ar 10 4 9 ar 11 5 6 1 12 5 11 ar 13 6 22 1 14 6 23 1 15 7 12 1 16 7 19 1 17 8 15 1 18 8 10 ar 19 9 21 ar 20 9 13 1 21 10 14 ar 22 10 17 1 23 11 14 ar 24 11 24 1 25 12 13 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 20 ar 33 16 31 1 34 17 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 21 ar 39 20 36 1 40 21 37 1 @MOLECULE GUAIFENESIN 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5179 1.0079 0.1019 O.3 1 LIG1 -0.4857 2 O -1.4503 -0.7981 1.4337 O.3 1 LIG1 -0.3861 3 O -3.1060 -0.8243 -1.1010 O.3 1 LIG1 -0.3923 4 O 0.5259 3.6693 0.1862 O.3 1 LIG1 -0.4915 5 C -0.9964 -0.8860 0.0970 C.3 1 LIG1 0.1120 6 C 0.4667 -0.4124 0.0446 C.3 1 LIG1 0.1177 7 C -1.9252 -0.0931 -0.8408 C.3 1 LIG1 0.0733 8 C 1.7479 1.6298 0.0404 C.ar 1 LIG1 0.1620 9 C 1.7518 3.0436 0.0859 C.ar 1 LIG1 0.1615 10 C 2.9776 0.9311 -0.0640 C.ar 1 LIG1 -0.0163 11 C 2.9857 3.7403 0.0271 C.ar 1 LIG1 -0.0163 12 C 4.1953 1.6327 -0.1217 C.ar 1 LIG1 -0.0581 13 C 4.1993 3.0369 -0.0760 C.ar 1 LIG1 -0.0581 14 C 0.4948 5.0880 0.2360 C.3 1 LIG1 0.0790 15 H -1.0128 -1.9404 -0.1829 H 1 LIG1 0.0650 16 H 0.9072 -0.7439 -0.8972 H 1 LIG1 0.0723 17 H 1.0418 -0.8618 0.8561 H 1 LIG1 0.0723 18 H -2.1712 0.8845 -0.4240 H 1 LIG1 0.0584 19 H -1.4316 0.0813 -1.7974 H 1 LIG1 0.0584 20 H 3.0152 -0.1467 -0.1017 H 1 LIG1 0.0655 21 H 3.0289 4.8182 0.0592 H 1 LIG1 0.0655 22 H -0.8930 -1.3332 1.9774 H 1 LIG1 0.2100 23 H 5.1271 1.0922 -0.2010 H 1 LIG1 0.0619 24 H 5.1342 3.5761 -0.1203 H 1 LIG1 0.0619 25 H -3.6657 -0.3040 -1.6568 H 1 LIG1 0.2095 26 H -0.5397 5.4217 0.3153 H 1 LIG1 0.0660 27 H 1.0309 5.4686 1.1064 H 1 LIG1 0.0660 28 H 0.9142 5.5284 -0.6695 H 1 LIG1 0.0660 @BOND 1 1 6 1 2 1 8 1 3 2 22 1 4 2 5 1 5 3 7 1 6 3 25 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 15 1 12 6 16 1 13 6 17 1 14 7 18 1 15 7 19 1 16 8 9 ar 17 8 10 ar 18 9 11 ar 19 10 12 ar 20 10 20 1 21 11 13 ar 22 11 21 1 23 12 13 ar 24 12 23 1 25 13 24 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE GUAIFENESIN 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3867 1.5634 -0.0401 O.3 1 LIG1 -0.4857 2 O -1.9102 0.0339 1.1702 O.3 1 LIG1 -0.3861 3 O -3.1309 -1.5413 -0.9349 O.3 1 LIG1 -0.3923 4 O 0.7881 4.1965 0.0386 O.3 1 LIG1 -0.4915 5 C -1.3905 -0.0599 -0.1409 C.3 1 LIG1 0.1120 6 C 0.1296 0.1655 -0.0741 C.3 1 LIG1 0.1177 7 C -1.7441 -1.4582 -0.6760 C.3 1 LIG1 0.0733 8 C 1.6964 1.9939 0.0222 C.ar 1 LIG1 0.1620 9 C 1.9091 3.3920 0.0640 C.ar 1 LIG1 0.1615 10 C 2.8113 1.1176 0.0445 C.ar 1 LIG1 -0.0163 11 C 3.2336 3.8949 0.1285 C.ar 1 LIG1 -0.0163 12 C 4.1205 1.6278 0.1086 C.ar 1 LIG1 -0.0581 13 C 4.3316 3.0161 0.1507 C.ar 1 LIG1 -0.0581 14 C 0.9670 5.6045 0.0821 C.3 1 LIG1 0.0790 15 H -1.8460 0.7005 -0.7772 H 1 LIG1 0.0650 16 H 0.5953 -0.2442 -0.9719 H 1 LIG1 0.0723 17 H 0.5598 -0.3465 0.7888 H 1 LIG1 0.0723 18 H -1.2209 -1.6491 -1.6135 H 1 LIG1 0.0584 19 H -1.4462 -2.2403 0.0239 H 1 LIG1 0.0584 20 H 2.6900 0.0458 0.0130 H 1 LIG1 0.0655 21 H 3.4355 4.9545 0.1620 H 1 LIG1 0.0655 22 H -2.8384 -0.1416 1.1262 H 1 LIG1 0.2100 23 H 4.9633 0.9525 0.1253 H 1 LIG1 0.0619 24 H 5.3367 3.4084 0.2000 H 1 LIG1 0.0619 25 H -3.3230 -2.4012 -1.2774 H 1 LIG1 0.2095 26 H -0.0079 6.0911 0.0559 H 1 LIG1 0.0660 27 H 1.4652 5.9153 1.0013 H 1 LIG1 0.0660 28 H 1.5361 5.9612 -0.7774 H 1 LIG1 0.0660 @BOND 1 1 6 1 2 1 8 1 3 2 22 1 4 2 5 1 5 3 7 1 6 3 25 1 7 4 9 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 15 1 12 6 16 1 13 6 17 1 14 7 18 1 15 7 19 1 16 8 9 ar 17 8 10 ar 18 9 11 ar 19 10 12 ar 20 10 20 1 21 11 13 ar 22 11 21 1 23 12 13 ar 24 12 23 1 25 13 24 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE ALFUZOSIN 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1415 1.3276 -0.0801 O.3 1 LIG1 -0.3674 2 O 0.7209 -1.2235 -1.6664 O.2 1 LIG1 -0.2730 3 O -7.7844 -10.1668 -1.1289 O.3 1 LIG1 -0.4914 4 O -5.3509 -11.6515 -1.7387 O.3 1 LIG1 -0.4914 5 N -1.5277 -0.9998 -1.5333 N.am 1 LIG1 -0.3131 6 N -2.2747 -5.4387 -3.6308 N.pl3 1 LIG1 -0.3026 7 N -3.2885 -7.4489 -2.9961 N.ar 1 LIG1 -0.2141 8 N -4.5141 -5.4165 -2.9387 N.ar 1 LIG1 -0.1992 9 N -6.7354 -5.2994 -2.2622 N.pl3 1 LIG1 -0.3425 10 C -0.1475 -0.0330 0.2368 C.3 1 LIG1 0.1343 11 C 1.0032 -0.5077 1.1449 C.3 1 LIG1 -0.0159 12 C 2.0015 0.6319 1.0844 C.3 1 LIG1 -0.0266 13 C 1.0936 1.8293 0.8444 C.3 1 LIG1 0.0487 14 C -0.2797 -0.8124 -1.0776 C.2 1 LIG1 0.2419 15 C -1.8746 -1.7074 -2.7603 C.3 1 LIG1 0.0131 16 C -1.8822 -3.2297 -2.5519 C.3 1 LIG1 -0.0215 17 C -2.2713 -3.9890 -3.8299 C.3 1 LIG1 0.0160 18 C -3.4045 -6.1270 -3.1714 C.ar 1 LIG1 0.2198 19 C -0.9810 -6.1106 -3.7257 C.3 1 LIG1 0.0034 20 C -5.5796 -7.4736 -2.2750 C.ar 1 LIG1 0.0437 21 C -4.3611 -8.1383 -2.5500 C.ar 1 LIG1 0.0816 22 C -5.6006 -6.0759 -2.4931 C.ar 1 LIG1 0.1291 23 C -6.6930 -8.2007 -1.8077 C.ar 1 LIG1 -0.0038 24 C -4.2936 -9.5308 -2.3550 C.ar 1 LIG1 0.0099 25 C -6.6190 -9.5915 -1.5953 C.ar 1 LIG1 0.1623 26 C -5.4055 -10.2800 -1.8887 C.ar 1 LIG1 0.1635 27 C -7.7242 -11.3796 -0.3937 C.3 1 LIG1 0.0790 28 C -4.1386 -12.3329 -2.0280 C.3 1 LIG1 0.0790 29 H -1.0872 -0.0759 0.7902 H 1 LIG1 0.0693 30 H 0.6375 -0.6279 2.1654 H 1 LIG1 0.0296 31 H 1.4483 -1.4582 0.8473 H 1 LIG1 0.0296 32 H 2.6029 0.7245 1.9891 H 1 LIG1 0.0288 33 H 2.6737 0.4973 0.2358 H 1 LIG1 0.0288 34 H 1.6269 2.6921 0.4449 H 1 LIG1 0.0560 35 H 0.5890 2.1279 1.7646 H 1 LIG1 0.0560 36 H -2.8626 -1.3719 -3.0766 H 1 LIG1 0.0462 37 H -1.1834 -1.4338 -3.5594 H 1 LIG1 0.0462 38 H -0.8970 -3.5596 -2.2197 H 1 LIG1 0.0295 39 H -2.5787 -3.4820 -1.7512 H 1 LIG1 0.0295 40 H -2.2907 -0.6186 -0.9929 H 1 LIG1 0.1488 41 H -3.2415 -3.6485 -4.1928 H 1 LIG1 0.0465 42 H -1.5660 -3.7464 -4.6256 H 1 LIG1 0.0465 43 H -1.0216 -6.9135 -4.4623 H 1 LIG1 0.0429 44 H -0.1908 -5.4216 -4.0252 H 1 LIG1 0.0429 45 H -0.7015 -6.5390 -2.7626 H 1 LIG1 0.0429 46 H -7.6236 -7.6964 -1.5938 H 1 LIG1 0.0663 47 H -3.3543 -10.0082 -2.5862 H 1 LIG1 0.0677 48 H -6.7271 -4.3042 -2.4311 H 1 LIG1 0.1437 49 H -7.5995 -5.7039 -1.9336 H 1 LIG1 0.1437 50 H -8.6451 -11.4939 0.1779 H 1 LIG1 0.0660 51 H -7.6482 -12.2411 -1.0574 H 1 LIG1 0.0660 52 H -6.8963 -11.3875 0.3168 H 1 LIG1 0.0660 53 H -4.2749 -13.3986 -1.8446 H 1 LIG1 0.0660 54 H -3.8531 -12.2142 -3.0741 H 1 LIG1 0.0660 55 H -3.3249 -11.9912 -1.3868 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 14 am 9 5 15 1 10 5 40 1 11 6 17 1 12 6 18 1 13 6 19 1 14 7 18 ar 15 7 21 ar 16 8 18 ar 17 8 22 ar 18 9 22 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 14 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 38 1 37 16 39 1 38 17 41 1 39 17 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 ar 44 20 22 ar 45 20 23 ar 46 21 24 ar 47 23 25 ar 48 23 46 1 49 24 26 ar 50 24 47 1 51 25 26 ar 52 27 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE ALFUZOSIN 55 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0799 -0.6550 0.9755 O.3 1 LIG1 -0.3674 2 O 0.4854 -0.8477 -2.0431 O.2 1 LIG1 -0.2730 3 O -7.4858 -10.2191 -0.8600 O.3 1 LIG1 -0.4914 4 O -5.0294 -11.5792 -1.6437 O.3 1 LIG1 -0.4914 5 N -1.7550 -0.7422 -1.7375 N.am 1 LIG1 -0.3131 6 N -2.4259 -5.2256 -3.7641 N.pl3 1 LIG1 -0.3026 7 N -3.2850 -7.2822 -3.0541 N.ar 1 LIG1 -0.2141 8 N -4.6071 -5.3157 -2.9106 N.ar 1 LIG1 -0.1992 9 N -6.7764 -5.3100 -2.0740 N.pl3 1 LIG1 -0.3425 10 C -0.2970 0.2904 -0.0707 C.3 1 LIG1 0.1343 11 C 0.9268 1.2266 -0.0537 C.3 1 LIG1 -0.0159 12 C 1.8805 0.5517 0.9125 C.3 1 LIG1 -0.0266 13 C 0.9185 -0.1592 1.8533 C.3 1 LIG1 0.0487 14 C -0.4875 -0.4838 -1.3812 C.2 1 LIG1 0.2419 15 C -2.1569 -1.4736 -2.9333 C.3 1 LIG1 0.0131 16 C -2.0697 -2.9929 -2.7218 C.3 1 LIG1 -0.0215 17 C -2.5125 -3.7788 -3.9658 C.3 1 LIG1 0.0160 18 C -3.4819 -5.9689 -3.2224 C.ar 1 LIG1 0.2198 19 C -1.1090 -5.8298 -3.9505 C.3 1 LIG1 0.0034 20 C -5.5132 -7.4215 -2.1678 C.ar 1 LIG1 0.0437 21 C -4.2850 -8.0238 -2.5300 C.ar 1 LIG1 0.0816 22 C -5.6226 -6.0280 -2.3858 C.ar 1 LIG1 0.1291 23 C -6.5504 -8.2028 -1.6195 C.ar 1 LIG1 -0.0038 24 C -4.1312 -9.4098 -2.3384 C.ar 1 LIG1 0.0099 25 C -6.3889 -9.5867 -1.4111 C.ar 1 LIG1 0.1623 26 C -5.1659 -10.2132 -1.7912 C.ar 1 LIG1 0.1635 27 C -7.3094 -11.4235 -0.1297 C.3 1 LIG1 0.0790 28 C -3.8073 -12.1984 -2.0193 C.3 1 LIG1 0.0790 29 H -1.1967 0.8661 0.1530 H 1 LIG1 0.0693 30 H 1.3820 1.3912 -1.0313 H 1 LIG1 0.0296 31 H 0.6341 2.2031 0.3344 H 1 LIG1 0.0296 32 H 2.4950 -0.1790 0.3847 H 1 LIG1 0.0288 33 H 2.5409 1.2524 1.4239 H 1 LIG1 0.0288 34 H 0.4707 0.5431 2.5580 H 1 LIG1 0.0560 35 H 1.3933 -0.9621 2.4175 H 1 LIG1 0.0560 36 H -3.1822 -1.1914 -3.1741 H 1 LIG1 0.0462 37 H -1.5436 -1.1696 -3.7834 H 1 LIG1 0.0462 38 H -1.0466 -3.2692 -2.4631 H 1 LIG1 0.0295 39 H -2.6905 -3.2761 -1.8708 H 1 LIG1 0.0295 40 H -2.4926 -0.4171 -1.1295 H 1 LIG1 0.1488 41 H -3.5233 -3.4909 -4.2564 H 1 LIG1 0.0465 42 H -1.8815 -3.5050 -4.8121 H 1 LIG1 0.0465 43 H -1.1604 -6.6385 -4.6802 H 1 LIG1 0.0429 44 H -0.3796 -5.1025 -4.3081 H 1 LIG1 0.0429 45 H -0.7389 -6.2370 -3.0089 H 1 LIG1 0.0429 46 H -7.4879 -7.7462 -1.3390 H 1 LIG1 0.0663 47 H -3.1877 -9.8392 -2.6368 H 1 LIG1 0.0677 48 H -6.8312 -4.3161 -2.2420 H 1 LIG1 0.1437 49 H -7.5911 -5.7564 -1.6801 H 1 LIG1 0.1437 50 H -8.1791 -11.5824 0.5077 H 1 LIG1 0.0660 51 H -7.2374 -12.2833 -0.7962 H 1 LIG1 0.0660 52 H -6.4327 -11.3850 0.5185 H 1 LIG1 0.0660 53 H -3.8744 -13.2687 -1.8248 H 1 LIG1 0.0660 54 H -3.6049 -12.0706 -3.0834 H 1 LIG1 0.0660 55 H -2.9683 -11.8116 -1.4394 H 1 LIG1 0.0660 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 14 am 9 5 15 1 10 5 40 1 11 6 17 1 12 6 18 1 13 6 19 1 14 7 18 ar 15 7 21 ar 16 8 18 ar 17 8 22 ar 18 9 22 1 19 9 48 1 20 9 49 1 21 10 11 1 22 10 14 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 13 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 38 1 37 16 39 1 38 17 41 1 39 17 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 21 ar 44 20 22 ar 45 20 23 ar 46 21 24 ar 47 23 25 ar 48 23 46 1 49 24 26 ar 50 24 47 1 51 25 26 ar 52 27 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE GATIFLOXACIN 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.8806 -2.5364 -2.2570 F 1 LIG1 -0.2034 2 O -0.7782 1.3020 0.1316 O.3 1 LIG1 -0.4911 3 O 1.5231 -3.7329 2.5743 O.2 1 LIG1 -0.2863 4 O 0.4105 -1.8006 6.2483 O.3 1 LIG1 -0.4770 5 O 1.1024 -3.7624 5.3762 O.2 1 LIG1 -0.2449 6 N 0.0763 0.0883 2.6365 N.ar 1 LIG1 -0.3397 7 N -0.2296 0.1014 -2.3091 N.pl3 1 LIG1 -0.3221 8 N 0.8035 0.6655 -4.9128 N.3 1 LIG1 -0.3105 9 C 0.3705 1.5272 2.6430 C.3 1 LIG1 0.0348 10 C -0.7624 2.5210 2.7861 C.3 1 LIG1 -0.0302 11 C 0.2612 2.3990 3.8839 C.3 1 LIG1 -0.0302 12 C 0.2029 -0.5434 1.3729 C.ar 1 LIG1 0.0973 13 C 0.2166 -0.6556 3.8039 C.ar 1 LIG1 0.0232 14 C -0.1545 0.0793 0.1389 C.ar 1 LIG1 0.1679 15 C 0.7109 -1.8701 1.3417 C.ar 1 LIG1 0.0524 16 C 0.0822 -0.5678 -1.1054 C.ar 1 LIG1 0.1098 17 C -0.7565 -0.5911 -3.4807 C.3 1 LIG1 0.0276 18 C 0.3085 -0.6748 -4.6000 C.3 1 LIG1 0.0205 19 C 0.4039 1.3849 -2.5927 C.3 1 LIG1 0.0250 20 C 1.4383 1.2308 -3.7241 C.3 1 LIG1 0.0119 21 C 0.6495 -1.9369 3.8821 C.ar 1 LIG1 0.1220 22 C 1.0150 -2.6104 2.6044 C.ar 1 LIG1 0.2036 23 C 0.9176 -2.5179 0.1067 C.ar 1 LIG1 -0.0116 24 C 0.6239 -1.8745 -1.1040 C.ar 1 LIG1 0.1487 25 C -0.2569 -1.3035 -5.8792 C.3 1 LIG1 -0.0482 26 C 0.7495 -2.5988 5.1918 C.2 1 LIG1 0.3420 27 C -2.1943 1.2101 0.0780 C.3 1 LIG1 0.0790 28 H 1.1786 1.7705 1.9547 H 1 LIG1 0.0528 29 H -0.7289 3.4131 2.1642 H 1 LIG1 0.0286 30 H -1.7575 2.1291 2.9873 H 1 LIG1 0.0286 31 H -0.0972 1.9920 4.8254 H 1 LIG1 0.0286 32 H 0.9752 3.2139 3.9830 H 1 LIG1 0.0286 33 H -0.0951 -0.1109 4.6793 H 1 LIG1 0.0819 34 H -1.1226 -1.5830 -3.2151 H 1 LIG1 0.0479 35 H -1.6244 -0.0351 -3.8374 H 1 LIG1 0.0479 36 H 1.1524 -1.2796 -4.2675 H 1 LIG1 0.0473 37 H -0.3667 2.1019 -2.8782 H 1 LIG1 0.0476 38 H 0.8963 1.7865 -1.7069 H 1 LIG1 0.0476 39 H 2.2659 0.5949 -3.4063 H 1 LIG1 0.0439 40 H 1.8611 2.2033 -3.9763 H 1 LIG1 0.0439 41 H 1.4804 0.6064 -5.6600 H 1 LIG1 0.1223 42 H 1.3138 -3.5226 0.0702 H 1 LIG1 0.0654 43 H -0.6183 -2.3142 -5.6876 H 1 LIG1 0.0245 44 H -1.0910 -0.7223 -6.2743 H 1 LIG1 0.0245 45 H 0.5039 -1.3694 -6.6575 H 1 LIG1 0.0245 46 H -2.5338 0.7420 -0.8465 H 1 LIG1 0.0660 47 H -2.5836 0.6376 0.9211 H 1 LIG1 0.0660 48 H -2.6253 2.2099 0.1245 H 1 LIG1 0.0660 49 H 0.4867 -2.2539 7.0738 H 1 LIG1 0.2954 @BOND 1 1 24 1 2 2 14 1 3 2 27 1 4 3 22 2 5 4 26 1 6 4 49 1 7 5 26 2 8 6 9 1 9 6 12 ar 10 6 13 ar 11 7 16 1 12 7 17 1 13 7 19 1 14 8 18 1 15 8 20 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 12 14 ar 26 12 15 ar 27 13 21 ar 28 13 33 1 29 14 16 ar 30 15 22 ar 31 15 23 ar 32 16 24 ar 33 17 18 1 34 17 34 1 35 17 35 1 36 18 25 1 37 18 36 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 22 ar 44 21 26 1 45 23 24 ar 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 27 48 1 @MOLECULE GATIFLOXACIN 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.8818 -3.3712 -1.8249 F 1 LIG1 -0.2034 2 O -0.0373 1.0649 -0.1662 O.3 1 LIG1 -0.4911 3 O -0.3125 -3.9868 3.1455 O.2 1 LIG1 -0.2863 4 O 0.1635 -1.2023 6.3859 O.3 1 LIG1 -0.4770 5 O -0.3699 -3.3412 5.9066 O.2 1 LIG1 -0.2449 6 N 0.4266 -0.0265 2.4788 N.ar 1 LIG1 -0.3397 7 N -0.5034 -0.6967 -2.3790 N.pl3 1 LIG1 -0.3221 8 N -0.8726 0.3648 -5.0000 N.3 1 LIG1 -0.3105 9 C 1.4681 0.9652 2.1803 C.3 1 LIG1 0.0348 10 C 1.1204 2.4381 2.1834 C.3 1 LIG1 -0.0302 11 C 2.0624 1.8946 3.2257 C.3 1 LIG1 -0.0302 12 C 0.0338 -0.8133 1.3673 C.ar 1 LIG1 0.0973 13 C 0.2980 -0.5327 3.7678 C.ar 1 LIG1 0.0232 14 C -0.1174 -0.2870 0.0486 C.ar 1 LIG1 0.1679 15 C -0.2165 -2.1948 1.5868 C.ar 1 LIG1 0.0524 16 C -0.4061 -1.1486 -1.0469 C.ar 1 LIG1 0.1098 17 C 0.3681 0.3598 -2.8799 C.3 1 LIG1 0.0276 18 C 0.4671 0.2745 -4.4180 C.3 1 LIG1 0.0205 19 C -1.8227 -0.7177 -2.9988 C.3 1 LIG1 0.0250 20 C -1.6799 -0.7611 -4.5328 C.3 1 LIG1 0.0119 21 C 0.0141 -1.8179 4.0899 C.ar 1 LIG1 0.1220 22 C -0.1732 -2.7759 2.9636 C.ar 1 LIG1 0.2036 23 C -0.5331 -3.0356 0.5002 C.ar 1 LIG1 -0.0116 24 C -0.6099 -2.5234 -0.8026 C.ar 1 LIG1 0.1487 25 C 1.3335 1.3986 -4.9988 C.3 1 LIG1 -0.0482 26 C -0.0884 -2.2144 5.5024 C.2 1 LIG1 0.3420 27 C -1.2792 1.7305 0.0078 C.3 1 LIG1 0.0790 28 H 2.1541 0.6052 1.4149 H 1 LIG1 0.0528 29 H 1.5446 3.0549 1.3938 H 1 LIG1 0.0286 30 H 0.1247 2.7246 2.5159 H 1 LIG1 0.0286 31 H 1.6956 1.8914 4.2485 H 1 LIG1 0.0286 32 H 3.1141 2.1529 3.1205 H 1 LIG1 0.0286 33 H 0.4140 0.2289 4.5212 H 1 LIG1 0.0819 34 H -0.0311 1.3339 -2.5963 H 1 LIG1 0.0479 35 H 1.3584 0.2669 -2.4325 H 1 LIG1 0.0479 36 H 0.9081 -0.6831 -4.6998 H 1 LIG1 0.0473 37 H -2.4033 -1.5745 -2.6568 H 1 LIG1 0.0476 38 H -2.3729 0.1752 -2.7008 H 1 LIG1 0.0476 39 H -2.6633 -0.7116 -5.0006 H 1 LIG1 0.0439 40 H -1.2225 -1.6998 -4.8487 H 1 LIG1 0.0439 41 H -0.8043 0.3348 -6.0072 H 1 LIG1 0.1223 42 H -0.7153 -4.0900 0.6511 H 1 LIG1 0.0654 43 H 2.3464 1.3552 -4.5976 H 1 LIG1 0.0245 44 H 1.4071 1.3211 -6.0840 H 1 LIG1 0.0245 45 H 0.9244 2.3812 -4.7602 H 1 LIG1 0.0245 46 H -2.0278 1.3684 -0.6970 H 1 LIG1 0.0660 47 H -1.6635 1.5973 1.0200 H 1 LIG1 0.0660 48 H -1.1467 2.7986 -0.1631 H 1 LIG1 0.0660 49 H 0.0917 -1.4892 7.2832 H 1 LIG1 0.2954 @BOND 1 1 24 1 2 2 14 1 3 2 27 1 4 3 22 2 5 4 26 1 6 4 49 1 7 5 26 2 8 6 9 1 9 6 12 ar 10 6 13 ar 11 7 16 1 12 7 17 1 13 7 19 1 14 8 18 1 15 8 20 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 12 14 ar 26 12 15 ar 27 13 21 ar 28 13 33 1 29 14 16 ar 30 15 22 ar 31 15 23 ar 32 16 24 ar 33 17 18 1 34 17 34 1 35 17 35 1 36 18 25 1 37 18 36 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 22 ar 44 21 26 1 45 23 24 ar 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 27 48 1 @MOLECULE ATOMOXETINE 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2907 1.9645 -1.1500 C.ar 1 LIG1 -0.0614 2 C 0.2826 0.6037 -0.7866 C.ar 1 LIG1 -0.0551 3 C 1.3478 0.0602 -0.0357 C.ar 1 LIG1 -0.0073 4 C 2.4294 0.8903 0.3333 C.ar 1 LIG1 -0.0551 5 C 2.4372 2.2511 -0.0302 C.ar 1 LIG1 -0.0614 6 C 1.3671 2.7890 -0.7705 C.ar 1 LIG1 -0.0617 7 C 1.3430 -1.4158 0.3365 C.3 1 LIG1 0.1263 8 O 1.9358 -1.5900 1.6265 O.3 1 LIG1 -0.4842 9 C 2.1291 -2.2177 -0.7288 C.3 1 LIG1 0.0010 10 C 1.5723 -2.6327 2.4551 C.ar 1 LIG1 0.1214 11 C 2.4359 -2.8968 3.5387 C.ar 1 LIG1 -0.0199 12 C 2.1618 -3.9361 4.4482 C.ar 1 LIG1 -0.0583 13 C 1.0086 -4.7248 4.2864 C.ar 1 LIG1 -0.0615 14 C 0.1307 -4.4670 3.2178 C.ar 1 LIG1 -0.0583 15 C 0.4051 -3.4259 2.3094 C.ar 1 LIG1 -0.0199 16 C 1.9987 -3.7487 -0.6613 C.3 1 LIG1 -0.0007 17 N 0.6683 -4.1676 -1.0746 N.3 1 LIG1 -0.3188 18 C 0.5553 -5.6117 -0.9700 C.3 1 LIG1 -0.0158 19 H 0.2958 -1.7073 0.3256 H 1 LIG1 0.0785 20 H -0.5283 2.3753 -1.7219 H 1 LIG1 0.0618 21 H -0.5452 -0.0217 -1.0877 H 1 LIG1 0.0621 22 H 3.2587 0.4864 0.8955 H 1 LIG1 0.0621 23 H 3.2656 2.8816 0.2572 H 1 LIG1 0.0618 24 H 1.3736 3.8323 -1.0498 H 1 LIG1 0.0618 25 H 1.8155 -1.8978 -1.7240 H 1 LIG1 0.0317 26 H 3.1841 -1.9511 -0.6564 H 1 LIG1 0.0317 27 H 3.3242 -2.2966 3.6707 H 1 LIG1 0.0654 28 H 2.8367 -4.1274 5.2695 H 1 LIG1 0.0619 29 H 0.7957 -5.5229 4.9824 H 1 LIG1 0.0618 30 H -0.7586 -5.0675 3.0953 H 1 LIG1 0.0619 31 H -0.3054 -3.2661 1.5159 H 1 LIG1 0.0654 32 H 2.7267 -4.1984 -1.3378 H 1 LIG1 0.0425 33 H 2.2322 -4.1184 0.3365 H 1 LIG1 0.0425 34 H -0.0264 -3.7317 -0.4856 H 1 LIG1 0.1216 35 H -0.4385 -5.9300 -1.2850 H 1 LIG1 0.0388 36 H 1.2883 -6.1076 -1.6073 H 1 LIG1 0.0388 37 H 0.7070 -5.9410 0.0587 H 1 LIG1 0.0388 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 7 1 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 9 1 14 7 8 1 15 7 19 1 16 8 10 1 17 9 16 1 18 9 25 1 19 9 26 1 20 10 11 ar 21 10 15 ar 22 11 12 ar 23 11 27 1 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 30 1 30 15 31 1 31 16 17 1 32 16 32 1 33 16 33 1 34 17 18 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 @MOLECULE ATOMOXETINE 37 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.6359 1.7522 0.3283 C.ar 1 LIG1 -0.0614 2 C 2.7581 0.3550 0.2039 C.ar 1 LIG1 -0.0551 3 C 1.6670 -0.4275 -0.2344 C.ar 1 LIG1 -0.0073 4 C 0.4511 0.2173 -0.5644 C.ar 1 LIG1 -0.0551 5 C 0.3288 1.6151 -0.4398 C.ar 1 LIG1 -0.0614 6 C 1.4198 2.3832 0.0075 C.ar 1 LIG1 -0.0617 7 C 1.8545 -1.9421 -0.3656 C.3 1 LIG1 0.1263 8 O 2.5554 -2.5288 0.7366 O.3 1 LIG1 -0.4842 9 C 0.6070 -2.7700 -0.7714 C.3 1 LIG1 0.0010 10 C 2.0349 -2.5401 2.0169 C.ar 1 LIG1 0.1214 11 C 2.7881 -3.2333 2.9874 C.ar 1 LIG1 -0.0199 12 C 2.3548 -3.3088 4.3250 C.ar 1 LIG1 -0.0583 13 C 1.1546 -2.6850 4.7106 C.ar 1 LIG1 -0.0615 14 C 0.3929 -1.9868 3.7560 C.ar 1 LIG1 -0.0583 15 C 0.8281 -1.9132 2.4184 C.ar 1 LIG1 -0.0199 16 C 0.9046 -4.2614 -1.0036 C.3 1 LIG1 -0.0007 17 N 1.6440 -4.4497 -2.2423 N.3 1 LIG1 -0.3188 18 C 1.9155 -5.8620 -2.4440 C.3 1 LIG1 -0.0158 19 H 2.5545 -2.0358 -1.1964 H 1 LIG1 0.0785 20 H 3.4760 2.3394 0.6688 H 1 LIG1 0.0618 21 H 3.6968 -0.1193 0.4507 H 1 LIG1 0.0621 22 H -0.4049 -0.3424 -0.9078 H 1 LIG1 0.0621 23 H -0.6045 2.0986 -0.6885 H 1 LIG1 0.0618 24 H 1.3246 3.4550 0.1024 H 1 LIG1 0.0618 25 H -0.1674 -2.6906 -0.0106 H 1 LIG1 0.0317 26 H 0.1691 -2.3621 -1.6831 H 1 LIG1 0.0317 27 H 3.7114 -3.7152 2.7007 H 1 LIG1 0.0654 28 H 2.9439 -3.8450 5.0543 H 1 LIG1 0.0619 29 H 0.8198 -2.7405 5.7361 H 1 LIG1 0.0618 30 H -0.5278 -1.5045 4.0497 H 1 LIG1 0.0619 31 H 0.2148 -1.3633 1.7243 H 1 LIG1 0.0654 32 H 1.4582 -4.6794 -0.1618 H 1 LIG1 0.0425 33 H -0.0360 -4.8097 -1.0709 H 1 LIG1 0.0425 34 H 1.1072 -4.0905 -3.0192 H 1 LIG1 0.1216 35 H 2.4745 -6.0041 -3.3690 H 1 LIG1 0.0388 36 H 2.5103 -6.2651 -1.6235 H 1 LIG1 0.0388 37 H 0.9885 -6.4321 -2.5161 H 1 LIG1 0.0388 @BOND 1 1 2 ar 2 1 6 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 7 1 7 3 4 ar 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 9 1 14 7 8 1 15 7 19 1 16 8 10 1 17 9 16 1 18 9 25 1 19 9 26 1 20 10 11 ar 21 10 15 ar 22 11 12 ar 23 11 27 1 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 30 1 30 15 31 1 31 16 17 1 32 16 32 1 33 16 33 1 34 17 18 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 @MOLECULE DULOXETINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2160 1.7037 0.4748 C.ar 1 LIG1 0.0299 2 C 1.5291 2.3750 0.1941 C.3 1 LIG1 0.1323 3 C 1.8411 2.4358 -1.3138 C.3 1 LIG1 0.0015 4 C 3.1213 3.2124 -1.6603 C.3 1 LIG1 -0.0007 5 N 2.9122 4.6418 -1.4876 N.3 1 LIG1 -0.3188 6 C 4.1377 5.3595 -1.7912 C.3 1 LIG1 -0.0158 7 S -0.0553 0.0163 0.1043 S.2 1 LIG1 -0.0979 8 C -1.6887 0.1027 0.7029 C.ar 1 LIG1 -0.0240 9 C -1.9945 1.3605 1.1497 C.ar 1 LIG1 -0.0544 10 C -0.9083 2.2742 1.0156 C.ar 1 LIG1 -0.0480 11 O 2.5588 1.6305 0.8497 O.3 1 LIG1 -0.4831 12 C 2.6018 1.7542 2.2200 C.ar 1 LIG1 0.1291 13 C 2.0930 0.6987 3.0055 C.ar 1 LIG1 -0.0193 14 C 2.1001 0.7805 4.4097 C.ar 1 LIG1 -0.0577 15 C 2.6320 1.9168 5.0447 C.ar 1 LIG1 -0.0538 16 C 3.1690 2.8878 2.8578 C.ar 1 LIG1 0.0238 17 C 3.1725 2.9671 4.2759 C.ar 1 LIG1 -0.0144 18 C 3.7236 4.0933 4.9223 C.ar 1 LIG1 -0.0539 19 C 4.2831 5.1400 4.1660 C.ar 1 LIG1 -0.0612 20 C 4.2979 5.0610 2.7614 C.ar 1 LIG1 -0.0611 21 C 3.7470 3.9399 2.1121 C.ar 1 LIG1 -0.0505 22 H 1.4913 3.3931 0.5840 H 1 LIG1 0.0790 23 H 1.9385 1.4190 -1.6955 H 1 LIG1 0.0317 24 H 0.9969 2.8749 -1.8474 H 1 LIG1 0.0317 25 H 3.9549 2.8674 -1.0473 H 1 LIG1 0.0425 26 H 3.3894 3.0213 -2.7002 H 1 LIG1 0.0425 27 H 2.1714 4.9552 -2.0992 H 1 LIG1 0.1216 28 H 3.9832 6.4303 -1.6579 H 1 LIG1 0.0388 29 H 4.9453 5.0488 -1.1273 H 1 LIG1 0.0388 30 H 4.4471 5.1862 -2.8226 H 1 LIG1 0.0388 31 H -2.3198 -0.7735 0.6865 H 1 LIG1 0.0693 32 H -2.9484 1.6542 1.5625 H 1 LIG1 0.0623 33 H -0.9863 3.3072 1.3212 H 1 LIG1 0.0627 34 H 1.6811 -0.1770 2.5268 H 1 LIG1 0.0654 35 H 1.6962 -0.0290 4.9996 H 1 LIG1 0.0619 36 H 2.6334 1.9724 6.1237 H 1 LIG1 0.0624 37 H 3.7241 4.1575 6.0008 H 1 LIG1 0.0624 38 H 4.7060 6.0003 4.6635 H 1 LIG1 0.0618 39 H 4.7334 5.8600 2.1797 H 1 LIG1 0.0618 40 H 3.7785 3.8981 1.0355 H 1 LIG1 0.0625 @BOND 1 1 7 ar 2 1 2 1 3 1 10 ar 4 2 11 1 5 2 3 1 6 2 22 1 7 3 4 1 8 3 23 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 6 1 14 5 27 1 15 6 28 1 16 6 29 1 17 6 30 1 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 33 1 24 11 12 1 25 12 13 ar 26 12 16 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 35 1 31 15 17 ar 32 15 36 1 33 16 17 ar 34 16 21 ar 35 17 18 ar 36 18 19 ar 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 21 40 1 @MOLECULE DULOXETINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3468 1.3971 0.2443 C.ar 1 LIG1 0.0299 2 C 1.6951 1.9834 -0.0624 C.3 1 LIG1 0.1323 3 C 1.6882 2.7903 -1.3702 C.3 1 LIG1 0.0015 4 C 3.0820 3.3094 -1.7524 C.3 1 LIG1 -0.0007 5 N 3.0051 4.0483 -3.0021 N.3 1 LIG1 -0.3188 6 C 4.3235 4.5368 -3.3666 C.3 1 LIG1 -0.0158 7 S -0.9418 2.3562 0.9359 S.2 1 LIG1 -0.0979 8 C -2.0239 0.9913 0.9217 C.ar 1 LIG1 -0.0240 9 C -1.4210 -0.1230 0.4021 C.ar 1 LIG1 -0.0544 10 C -0.0703 0.1113 0.0102 C.ar 1 LIG1 -0.0480 11 O 2.0425 2.8824 0.9908 O.3 1 LIG1 -0.4831 12 C 2.4184 2.4010 2.2322 C.ar 1 LIG1 0.1291 13 C 2.5538 1.0215 2.5344 C.ar 1 LIG1 -0.0193 14 C 2.9407 0.6001 3.8197 C.ar 1 LIG1 -0.0577 15 C 3.2013 1.5464 4.8253 C.ar 1 LIG1 -0.0538 16 C 2.6834 3.3501 3.2510 C.ar 1 LIG1 0.0238 17 C 3.0743 2.9206 4.5464 C.ar 1 LIG1 -0.0144 18 C 3.3365 3.8671 5.5588 C.ar 1 LIG1 -0.0539 19 C 3.2116 5.2429 5.2904 C.ar 1 LIG1 -0.0612 20 C 2.8241 5.6762 4.0091 C.ar 1 LIG1 -0.0611 21 C 2.5612 4.7356 2.9947 C.ar 1 LIG1 -0.0505 22 H 2.4412 1.1940 -0.1613 H 1 LIG1 0.0790 23 H 1.3116 2.1573 -2.1750 H 1 LIG1 0.0317 24 H 0.9917 3.6256 -1.2825 H 1 LIG1 0.0317 25 H 3.4699 3.9594 -0.9667 H 1 LIG1 0.0425 26 H 3.7762 2.4748 -1.8602 H 1 LIG1 0.0425 27 H 2.6494 3.4481 -3.7329 H 1 LIG1 0.1216 28 H 4.2670 5.0959 -4.3007 H 1 LIG1 0.0388 29 H 4.7192 5.2012 -2.5975 H 1 LIG1 0.0388 30 H 5.0215 3.7106 -3.5069 H 1 LIG1 0.0388 31 H -3.0333 1.0953 1.2916 H 1 LIG1 0.0693 32 H -1.8966 -1.0860 0.2884 H 1 LIG1 0.0623 33 H 0.5441 -0.6644 -0.4226 H 1 LIG1 0.0627 34 H 2.3621 0.2579 1.7974 H 1 LIG1 0.0654 35 H 3.0373 -0.4540 4.0344 H 1 LIG1 0.0619 36 H 3.4978 1.2124 5.8091 H 1 LIG1 0.0624 37 H 3.6342 3.5425 6.5454 H 1 LIG1 0.0624 38 H 3.4129 5.9656 6.0674 H 1 LIG1 0.0618 39 H 2.7278 6.7320 3.8031 H 1 LIG1 0.0618 40 H 2.2646 5.0929 2.0194 H 1 LIG1 0.0625 @BOND 1 1 7 ar 2 1 2 1 3 1 10 ar 4 2 11 1 5 2 3 1 6 2 22 1 7 3 4 1 8 3 23 1 9 3 24 1 10 4 5 1 11 4 25 1 12 4 26 1 13 5 6 1 14 5 27 1 15 6 28 1 16 6 29 1 17 6 30 1 18 7 8 ar 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 33 1 24 11 12 1 25 12 13 ar 26 12 16 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 35 1 31 15 17 ar 32 15 36 1 33 16 17 ar 34 16 21 ar 35 17 18 ar 36 18 19 ar 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 21 40 1 @MOLECULE PREGABALIN 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5836 -0.0057 -0.2215 O.3 1 LIG1 -0.4806 2 O -0.3796 1.1862 -0.3543 O.2 1 LIG1 -0.2510 3 N -2.0278 -3.1260 2.0663 N.3 1 LIG1 -0.3297 4 C -0.4753 -2.2172 0.3522 C.3 1 LIG1 -0.0184 5 C -1.5224 -2.2133 -0.7949 C.3 1 LIG1 -0.0462 6 C -1.7003 -3.5439 -1.5613 C.3 1 LIG1 -0.0464 7 C -0.3043 -0.8251 1.0097 C.3 1 LIG1 0.0487 8 C -0.7381 -3.3000 1.4230 C.3 1 LIG1 -0.0036 9 C -2.8559 -3.4322 -2.5674 C.3 1 LIG1 -0.0627 10 C -0.4141 -3.9936 -2.2748 C.3 1 LIG1 -0.0627 11 C 0.2734 0.2359 0.0699 C.2 1 LIG1 0.3050 12 H 0.4891 -2.4681 -0.0900 H 1 LIG1 0.0318 13 H -2.4868 -1.9111 -0.3848 H 1 LIG1 0.0271 14 H -1.2647 -1.4418 -1.5209 H 1 LIG1 0.0271 15 H -1.9809 -4.3219 -0.8515 H 1 LIG1 0.0296 16 H 0.3612 -0.8993 1.8707 H 1 LIG1 0.0381 17 H -1.2609 -0.4688 1.3937 H 1 LIG1 0.0381 18 H -0.6931 -4.2968 0.9849 H 1 LIG1 0.0425 19 H 0.0396 -3.2668 2.1866 H 1 LIG1 0.0425 20 H -3.0225 -4.3784 -3.0831 H 1 LIG1 0.0232 21 H -3.7878 -3.1640 -2.0688 H 1 LIG1 0.0232 22 H -2.6524 -2.6728 -3.3232 H 1 LIG1 0.0232 23 H -0.5831 -4.9059 -2.8474 H 1 LIG1 0.0232 24 H -0.0563 -3.2299 -2.9661 H 1 LIG1 0.0232 25 H 0.3863 -4.2068 -1.5668 H 1 LIG1 0.0232 26 H -2.1437 -3.8181 2.7930 H 1 LIG1 0.1182 27 H -2.0649 -2.2238 2.5187 H 1 LIG1 0.1182 28 H 1.9460 0.6475 -0.7998 H 1 LIG1 0.2951 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 8 1 5 3 26 1 6 3 27 1 7 4 5 1 8 4 7 1 9 4 8 1 10 4 12 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 9 1 15 6 10 1 16 6 15 1 17 7 11 1 18 7 16 1 19 7 17 1 20 8 18 1 21 8 19 1 22 9 20 1 23 9 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 10 25 1 @MOLECULE PREGABALIN 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4392 1.1062 0.6591 O.3 1 LIG1 -0.4806 2 O 0.1632 0.3738 -1.4369 O.2 1 LIG1 -0.2510 3 N 0.1440 -4.0813 1.1458 N.3 1 LIG1 -0.3297 4 C -1.0514 -1.9054 0.8987 C.3 1 LIG1 -0.0184 5 C -2.1655 -2.1293 -0.1652 C.3 1 LIG1 -0.0462 6 C -2.0221 -3.2877 -1.1835 C.3 1 LIG1 -0.0464 7 C 0.2391 -1.1823 0.4289 C.3 1 LIG1 0.0487 8 C -0.7640 -3.1423 1.7788 C.3 1 LIG1 -0.0036 9 C -3.3350 -3.4614 -1.9643 C.3 1 LIG1 -0.0627 10 C -0.8550 -3.1098 -2.1683 C.3 1 LIG1 -0.0627 11 C -0.0108 0.1722 -0.2374 C.2 1 LIG1 0.3050 12 H -1.5129 -1.2034 1.5954 H 1 LIG1 0.0318 13 H -3.0872 -2.3065 0.3910 H 1 LIG1 0.0271 14 H -2.3531 -1.2027 -0.7079 H 1 LIG1 0.0271 15 H -1.8677 -4.2185 -0.6390 H 1 LIG1 0.0296 16 H 0.8244 -1.7999 -0.2480 H 1 LIG1 0.0381 17 H 0.8856 -1.0099 1.2903 H 1 LIG1 0.0381 18 H -0.3111 -2.8265 2.7192 H 1 LIG1 0.0425 19 H -1.6931 -3.6530 2.0338 H 1 LIG1 0.0425 20 H -3.2778 -4.3062 -2.6513 H 1 LIG1 0.0232 21 H -4.1739 -3.6467 -1.2927 H 1 LIG1 0.0232 22 H -3.5683 -2.5718 -2.5504 H 1 LIG1 0.0232 23 H -0.8974 -3.8538 -2.9642 H 1 LIG1 0.0232 24 H -0.8734 -2.1250 -2.6361 H 1 LIG1 0.0232 25 H 0.1084 -3.2399 -1.6809 H 1 LIG1 0.0232 26 H 0.2630 -4.8929 1.7352 H 1 LIG1 0.1182 27 H -0.2563 -4.4097 0.2785 H 1 LIG1 0.1182 28 H -0.5931 1.9451 0.2529 H 1 LIG1 0.2951 @BOND 1 1 11 1 2 1 28 1 3 2 11 2 4 3 8 1 5 3 26 1 6 3 27 1 7 4 5 1 8 4 7 1 9 4 8 1 10 4 12 1 11 5 6 1 12 5 13 1 13 5 14 1 14 6 9 1 15 6 10 1 16 6 15 1 17 7 11 1 18 7 16 1 19 7 17 1 20 8 18 1 21 8 19 1 22 9 20 1 23 9 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 10 25 1 @MOLECULE ESZOPICLONE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.5755 1.3059 -3.4167 Cl 1 LIG1 -0.0820 2 O -0.7087 1.7492 -0.6303 O.3 1 LIG1 -0.4218 3 O -0.5026 2.5818 1.4990 O.2 1 LIG1 -0.2262 4 O -0.3866 -2.0003 -2.7440 O.2 1 LIG1 -0.2677 5 N -0.7832 3.9949 -0.3435 N.am 1 LIG1 -0.2649 6 N 0.6896 6.1201 -1.5217 N.3 1 LIG1 -0.3024 7 N 0.2385 -0.2742 -1.2856 N.am 1 LIG1 -0.2080 8 N -2.6484 -0.0305 0.9380 N.ar 1 LIG1 -0.2506 9 N -2.8616 -2.0842 -1.0674 N.ar 1 LIG1 -0.2469 10 N 1.9991 -0.4247 -2.9703 N.ar 1 LIG1 -0.2384 11 C -0.8469 4.2150 -1.7935 C.3 1 LIG1 0.0306 12 C -0.6132 5.2510 0.3851 C.3 1 LIG1 0.0306 13 C 0.4793 4.8599 -2.2408 C.3 1 LIG1 0.0146 14 C 0.7079 5.9020 -0.0718 C.3 1 LIG1 0.0146 15 C -0.4089 0.4555 -0.1830 C.3 1 LIG1 0.2247 16 C -0.6596 2.7517 0.2879 C.2 1 LIG1 0.4049 17 C 1.9474 6.7197 -1.9427 C.3 1 LIG1 -0.0126 18 C -1.7076 -0.2716 0.0024 C.ar 1 LIG1 0.1311 19 C -1.8020 -1.2547 -0.9604 C.ar 1 LIG1 0.1525 20 C -0.5816 -1.2348 -1.7997 C.2 1 LIG1 0.2753 21 C 1.5311 0.0872 -1.8027 C.ar 1 LIG1 0.1309 22 C 2.3198 1.0156 -1.0706 C.ar 1 LIG1 -0.0198 23 C -3.7263 -0.8528 0.8506 C.ar 1 LIG1 0.0462 24 C -3.8324 -1.8674 -0.1412 C.ar 1 LIG1 0.0465 25 C 3.5813 1.4072 -1.5584 C.ar 1 LIG1 -0.0387 26 C 3.2086 -0.0523 -3.4377 C.ar 1 LIG1 0.0480 27 C 4.0387 0.8632 -2.7694 C.ar 1 LIG1 0.0592 28 H -1.0347 3.3132 -2.3756 H 1 LIG1 0.0478 29 H -1.6808 4.8826 -2.0154 H 1 LIG1 0.0478 30 H -1.4564 5.9108 0.1754 H 1 LIG1 0.0478 31 H -0.6023 5.1053 1.4660 H 1 LIG1 0.0478 32 H 0.4513 5.0534 -3.3138 H 1 LIG1 0.0442 33 H 1.3104 4.1764 -2.0578 H 1 LIG1 0.0442 34 H 1.5523 5.2667 0.2013 H 1 LIG1 0.0442 35 H 0.8446 6.8560 0.4388 H 1 LIG1 0.0442 36 H 0.2350 0.3829 0.6965 H 1 LIG1 0.1030 37 H 2.1062 7.6718 -1.4353 H 1 LIG1 0.0391 38 H 2.7934 6.0678 -1.7197 H 1 LIG1 0.0391 39 H 1.9387 6.9134 -3.0159 H 1 LIG1 0.0391 40 H 1.9888 1.4442 -0.1380 H 1 LIG1 0.0652 41 H -4.5127 -0.7031 1.5755 H 1 LIG1 0.0845 42 H -4.7011 -2.5072 -0.1877 H 1 LIG1 0.0845 43 H 4.1858 2.1141 -1.0093 H 1 LIG1 0.0634 44 H 3.5192 -0.4970 -4.3717 H 1 LIG1 0.0845 @BOND 1 1 27 1 2 2 16 1 3 2 15 1 4 3 16 2 5 4 20 2 6 5 11 1 7 5 12 1 8 5 16 am 9 6 13 1 10 6 14 1 11 6 17 1 12 7 15 1 13 7 20 am 14 7 21 1 15 8 18 ar 16 8 23 ar 17 9 19 ar 18 9 24 ar 19 10 21 ar 20 10 26 ar 21 11 13 1 22 11 28 1 23 11 29 1 24 12 14 1 25 12 30 1 26 12 31 1 27 13 32 1 28 13 33 1 29 14 34 1 30 14 35 1 31 15 18 1 32 15 36 1 33 17 37 1 34 17 38 1 35 17 39 1 36 18 19 ar 37 19 20 1 38 21 22 ar 39 22 25 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 42 1 44 25 27 ar 45 25 43 1 46 26 27 ar 47 26 44 1 @MOLECULE ESZOPICLONE 44 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.0392 -0.9613 -5.1414 Cl 1 LIG1 -0.0820 2 O 0.0057 1.8572 -1.4163 O.3 1 LIG1 -0.4218 3 O -1.4246 2.7717 -2.9636 O.2 1 LIG1 -0.2262 4 O 0.8953 -2.0538 0.2627 O.2 1 LIG1 -0.2677 5 N 0.1553 4.0798 -1.8413 N.am 1 LIG1 -0.2649 6 N 0.2542 6.4496 -0.2680 N.3 1 LIG1 -0.3024 7 N 0.4879 -0.4155 -1.3593 N.am 1 LIG1 -0.2080 8 N -2.7118 0.9857 -0.3130 N.ar 1 LIG1 -0.2506 9 N -1.7125 -1.1065 1.3933 N.ar 1 LIG1 -0.2469 10 N 1.4370 -0.2420 -3.5605 N.ar 1 LIG1 -0.2384 11 C 1.2038 4.2458 -0.8264 C.3 1 LIG1 0.0306 12 C -0.2506 5.3602 -2.4208 C.3 1 LIG1 0.0306 13 C 0.6632 5.1584 0.2915 C.3 1 LIG1 0.0146 14 C -0.7781 6.2678 -1.2923 C.3 1 LIG1 0.0146 15 C -0.5530 0.5880 -1.6157 C.3 1 LIG1 0.2247 16 C -0.5052 2.8842 -2.1496 C.2 1 LIG1 0.4049 17 C -0.2562 7.3038 0.7945 C.3 1 LIG1 -0.0126 18 C -1.5417 0.3451 -0.5121 C.ar 1 LIG1 0.1311 19 C -1.0565 -0.6585 0.3021 C.ar 1 LIG1 0.1525 20 C 0.2395 -1.1375 -0.2324 C.2 1 LIG1 0.2753 21 C 1.5930 -0.5676 -2.2535 C.ar 1 LIG1 0.1309 22 C 2.8478 -1.0211 -1.7678 C.ar 1 LIG1 -0.0198 23 C -3.3901 0.5534 0.7817 C.ar 1 LIG1 0.0462 24 C -2.8962 -0.4802 1.6256 C.ar 1 LIG1 0.0465 25 C 3.9332 -1.1526 -2.6551 C.ar 1 LIG1 -0.0387 26 C 2.4777 -0.3687 -4.4103 C.ar 1 LIG1 0.0480 27 C 3.7461 -0.8218 -4.0078 C.ar 1 LIG1 0.0592 28 H 1.5605 3.3122 -0.3928 H 1 LIG1 0.0478 29 H 2.0773 4.7039 -1.2929 H 1 LIG1 0.0478 30 H 0.6064 5.8228 -2.9125 H 1 LIG1 0.0478 31 H -1.0166 5.2446 -3.1887 H 1 LIG1 0.0478 32 H 1.4372 5.3166 1.0435 H 1 LIG1 0.0442 33 H -0.1801 4.6796 0.7924 H 1 LIG1 0.0442 34 H -1.6752 5.8321 -0.8490 H 1 LIG1 0.0442 35 H -1.0603 7.2384 -1.7022 H 1 LIG1 0.0442 36 H -0.9687 0.3983 -2.6083 H 1 LIG1 0.1030 37 H -0.5436 8.2780 0.3975 H 1 LIG1 0.0391 38 H -1.1282 6.8605 1.2777 H 1 LIG1 0.0391 39 H 0.5089 7.4682 1.5540 H 1 LIG1 0.0391 40 H 3.0052 -1.2553 -0.7261 H 1 LIG1 0.0652 41 H -4.3349 1.0334 0.9897 H 1 LIG1 0.0845 42 H -3.4570 -0.8044 2.4896 H 1 LIG1 0.0845 43 H 4.8935 -1.4962 -2.2996 H 1 LIG1 0.0634 44 H 2.2911 -0.0990 -5.4393 H 1 LIG1 0.0845 @BOND 1 1 27 1 2 2 16 1 3 2 15 1 4 3 16 2 5 4 20 2 6 5 11 1 7 5 12 1 8 5 16 am 9 6 13 1 10 6 14 1 11 6 17 1 12 7 15 1 13 7 20 am 14 7 21 1 15 8 18 ar 16 8 23 ar 17 9 19 ar 18 9 24 ar 19 10 21 ar 20 10 26 ar 21 11 13 1 22 11 28 1 23 11 29 1 24 12 14 1 25 12 30 1 26 12 31 1 27 13 32 1 28 13 33 1 29 14 34 1 30 14 35 1 31 15 18 1 32 15 36 1 33 17 37 1 34 17 38 1 35 17 39 1 36 18 19 ar 37 19 20 1 38 21 22 ar 39 22 25 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 42 1 44 25 27 ar 45 25 43 1 46 26 27 ar 47 26 44 1 @MOLECULE RANOLAZINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.9157 5.6421 -1.5265 O.3 1 LIG1 -0.3872 2 O -3.6595 5.3746 0.9031 O.3 1 LIG1 -0.4857 3 O -3.9703 1.2790 -8.3189 O.2 1 LIG1 -0.2741 4 O -5.6763 6.9696 1.6017 O.3 1 LIG1 -0.4915 5 N -1.7836 3.0425 -3.0025 N.3 1 LIG1 -0.2974 6 N -2.1088 1.4106 -5.4273 N.3 1 LIG1 -0.2916 7 N -3.8042 -0.5577 -6.9921 N.am 1 LIG1 -0.2840 8 C -0.8282 2.0013 -3.3824 C.3 1 LIG1 0.0118 9 C -3.1028 2.6613 -3.5163 C.3 1 LIG1 0.0118 10 C -0.7929 1.7868 -4.9067 C.3 1 LIG1 0.0122 11 C -3.0819 2.4426 -5.0412 C.3 1 LIG1 0.0122 12 C -1.7778 3.2511 -1.5531 C.3 1 LIG1 0.0282 13 C -2.0625 1.1513 -6.8722 C.3 1 LIG1 0.0761 14 C -2.5649 4.4798 -1.0483 C.3 1 LIG1 0.1018 15 C -2.5854 4.5407 0.4884 C.3 1 LIG1 0.1168 16 C -3.3751 0.6253 -7.4624 C.2 1 LIG1 0.2313 17 C -4.9493 -1.2545 -7.4556 C.ar 1 LIG1 0.0393 18 C -3.8631 5.5687 2.2542 C.ar 1 LIG1 0.1620 19 C -4.7707 -2.4505 -8.1946 C.ar 1 LIG1 -0.0290 20 C -6.2604 -0.8042 -7.1454 C.ar 1 LIG1 -0.0290 21 C -5.8965 -3.1664 -8.6514 C.ar 1 LIG1 -0.0571 22 C -7.3743 -1.5314 -7.6144 C.ar 1 LIG1 -0.0571 23 C -4.9340 6.4157 2.6247 C.ar 1 LIG1 0.1615 24 C -3.3801 -2.9716 -8.5166 C.3 1 LIG1 -0.0379 25 C -6.5016 0.4350 -6.2988 C.3 1 LIG1 -0.0379 26 C -3.0657 4.9701 3.2629 C.ar 1 LIG1 -0.0163 27 C -7.1942 -2.7054 -8.3673 C.ar 1 LIG1 -0.0611 28 C -5.1926 6.6535 3.9988 C.ar 1 LIG1 -0.0163 29 C -3.3317 5.2132 4.6225 C.ar 1 LIG1 -0.0581 30 C -4.3947 6.0548 4.9904 C.ar 1 LIG1 -0.0581 31 C -6.7569 7.8266 1.9398 C.3 1 LIG1 0.0790 32 H 0.1703 2.2749 -3.0393 H 1 LIG1 0.0439 33 H -1.0807 1.0624 -2.8868 H 1 LIG1 0.0439 34 H -3.4496 1.7527 -3.0214 H 1 LIG1 0.0439 35 H -3.8350 3.4362 -3.2945 H 1 LIG1 0.0439 36 H -0.0664 1.0063 -5.1363 H 1 LIG1 0.0439 37 H -0.4373 2.6951 -5.3968 H 1 LIG1 0.0439 38 H -2.8507 3.3839 -5.5430 H 1 LIG1 0.0439 39 H -4.0872 2.1654 -5.3565 H 1 LIG1 0.0439 40 H -2.1649 2.3542 -1.0670 H 1 LIG1 0.0453 41 H -0.7467 3.3480 -1.2097 H 1 LIG1 0.0453 42 H -1.7744 2.0590 -7.4057 H 1 LIG1 0.0522 43 H -1.2899 0.4125 -7.0905 H 1 LIG1 0.0522 44 H -3.5912 4.4575 -1.4128 H 1 LIG1 0.0640 45 H -2.7590 3.5393 0.8858 H 1 LIG1 0.0723 46 H -1.6276 4.8925 0.8763 H 1 LIG1 0.0723 47 H -1.0182 5.6295 -1.2324 H 1 LIG1 0.2100 48 H -3.1965 -1.0495 -6.3536 H 1 LIG1 0.1549 49 H -5.7701 -4.0740 -9.2233 H 1 LIG1 0.0621 50 H -8.3763 -1.1952 -7.3910 H 1 LIG1 0.0621 51 H -3.4236 -3.8936 -9.0969 H 1 LIG1 0.0278 52 H -2.8236 -2.2353 -9.0973 H 1 LIG1 0.0278 53 H -2.8283 -3.1776 -7.5992 H 1 LIG1 0.0278 54 H -5.8608 0.4314 -5.4170 H 1 LIG1 0.0278 55 H -6.2976 1.3374 -6.8748 H 1 LIG1 0.0278 56 H -7.5350 0.4835 -5.9546 H 1 LIG1 0.0278 57 H -2.2414 4.3173 3.0205 H 1 LIG1 0.0655 58 H -8.0527 -3.2576 -8.7202 H 1 LIG1 0.0618 59 H -6.0000 7.2934 4.3200 H 1 LIG1 0.0655 60 H -2.7190 4.7529 5.3836 H 1 LIG1 0.0619 61 H -4.5993 6.2418 6.0343 H 1 LIG1 0.0619 62 H -7.2356 8.1782 1.0260 H 1 LIG1 0.0660 63 H -7.5128 7.3032 2.5268 H 1 LIG1 0.0660 64 H -6.4136 8.7038 2.4899 H 1 LIG1 0.0660 @BOND 1 1 47 1 2 1 14 1 3 2 15 1 4 2 18 1 5 3 16 2 6 4 23 1 7 4 31 1 8 5 8 1 9 5 9 1 10 5 12 1 11 6 10 1 12 6 11 1 13 6 13 1 14 7 16 am 15 7 17 1 16 7 48 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 16 1 31 13 42 1 32 13 43 1 33 14 15 1 34 14 44 1 35 15 45 1 36 15 46 1 37 17 19 ar 38 17 20 ar 39 18 23 ar 40 18 26 ar 41 19 21 ar 42 19 24 1 43 20 22 ar 44 20 25 1 45 21 27 ar 46 21 49 1 47 22 27 ar 48 22 50 1 49 23 28 ar 50 24 51 1 51 24 52 1 52 24 53 1 53 25 54 1 54 25 55 1 55 25 56 1 56 26 29 ar 57 26 57 1 58 27 58 1 59 28 30 ar 60 28 59 1 61 29 30 ar 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @MOLECULE RANOLAZINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -4.1973 2.5409 0.1957 O.3 1 LIG1 -0.3872 2 O -3.8092 5.3392 1.1345 O.3 1 LIG1 -0.4857 3 O -3.0975 -1.6747 -6.1131 O.2 1 LIG1 -0.2741 4 O -5.7170 7.1648 1.4920 O.3 1 LIG1 -0.4915 5 N -2.1353 2.4363 -2.3196 N.3 1 LIG1 -0.2974 6 N -2.0100 0.7331 -4.7140 N.3 1 LIG1 -0.2916 7 N -3.9221 -0.1372 -7.5662 N.am 1 LIG1 -0.2840 8 C -0.8792 1.8760 -2.8193 C.3 1 LIG1 0.0118 9 C -3.2197 1.5205 -2.6832 C.3 1 LIG1 0.0118 10 C -0.9238 1.6412 -4.3402 C.3 1 LIG1 0.0122 11 C -3.2781 1.2724 -4.2028 C.3 1 LIG1 0.0122 12 C -2.0592 2.6828 -0.8786 C.3 1 LIG1 0.0282 13 C -2.0121 0.4639 -6.1581 C.3 1 LIG1 0.0761 14 C -3.2449 3.4724 -0.2796 C.3 1 LIG1 0.1018 15 C -2.8198 4.3412 0.9177 C.3 1 LIG1 0.1168 16 C -3.0663 -0.5516 -6.6169 C.2 1 LIG1 0.2313 17 C -4.9216 -0.9412 -8.1724 C.ar 1 LIG1 0.0393 18 C -3.6320 6.2328 2.1710 C.ar 1 LIG1 0.1620 19 C -4.7750 -1.3011 -9.5355 C.ar 1 LIG1 -0.0290 20 C -6.0828 -1.3404 -7.4573 C.ar 1 LIG1 -0.0290 21 C -5.7635 -2.0867 -10.1632 C.ar 1 LIG1 -0.0571 22 C -7.0586 -2.1297 -8.1010 C.ar 1 LIG1 -0.0571 23 C -4.6452 7.2019 2.3605 C.ar 1 LIG1 0.1615 24 C -3.5581 -0.8648 -10.3341 C.3 1 LIG1 -0.0379 25 C -6.3203 -0.9227 -6.0150 C.3 1 LIG1 -0.0379 26 C -2.5057 6.2231 3.0329 C.ar 1 LIG1 -0.0163 27 C -6.8989 -2.5048 -9.4468 C.ar 1 LIG1 -0.0611 28 C -4.5189 8.1476 3.4099 C.ar 1 LIG1 -0.0163 29 C -2.3913 7.1660 4.0703 C.ar 1 LIG1 -0.0581 30 C -3.3977 8.1280 4.2589 C.ar 1 LIG1 -0.0581 31 C -6.7524 8.1225 1.6568 C.3 1 LIG1 0.0790 32 H -0.0556 2.5528 -2.5888 H 1 LIG1 0.0439 33 H -0.6600 0.9355 -2.3108 H 1 LIG1 0.0439 34 H -3.0974 0.5698 -2.1614 H 1 LIG1 0.0439 35 H -4.1782 1.9309 -2.3674 H 1 LIG1 0.0439 36 H 0.0326 1.2265 -4.6613 H 1 LIG1 0.0439 37 H -1.0355 2.5973 -4.8549 H 1 LIG1 0.0439 38 H -3.5268 2.2019 -4.7180 H 1 LIG1 0.0439 39 H -4.0977 0.5811 -4.3964 H 1 LIG1 0.0439 40 H -1.9080 1.7476 -0.3365 H 1 LIG1 0.0453 41 H -1.1540 3.2641 -0.7000 H 1 LIG1 0.0453 42 H -2.1422 1.3980 -6.7082 H 1 LIG1 0.0522 43 H -1.0401 0.0693 -6.4570 H 1 LIG1 0.0522 44 H -3.6909 4.1095 -1.0450 H 1 LIG1 0.0640 45 H -2.6619 3.7271 1.8064 H 1 LIG1 0.0723 46 H -1.8799 4.8454 0.6877 H 1 LIG1 0.0723 47 H -4.5015 2.0250 -0.5347 H 1 LIG1 0.2100 48 H -3.7511 0.7654 -7.9839 H 1 LIG1 0.1549 49 H -5.6555 -2.3737 -11.1989 H 1 LIG1 0.0621 50 H -7.9421 -2.4455 -7.5656 H 1 LIG1 0.0621 51 H -3.5976 -1.2379 -11.3578 H 1 LIG1 0.0278 52 H -3.4990 0.2231 -10.3751 H 1 LIG1 0.0278 53 H -2.6453 -1.2441 -9.8737 H 1 LIG1 0.0278 54 H -5.7023 -1.5135 -5.3392 H 1 LIG1 0.0278 55 H -6.0842 0.1319 -5.8719 H 1 LIG1 0.0278 56 H -7.3624 -1.0675 -5.7291 H 1 LIG1 0.0278 57 H -1.7120 5.5010 2.9195 H 1 LIG1 0.0655 58 H -7.6524 -3.1071 -9.9326 H 1 LIG1 0.0618 59 H -5.2708 8.9015 3.5857 H 1 LIG1 0.0655 60 H -1.5298 7.1507 4.7217 H 1 LIG1 0.0619 61 H -3.3102 8.8523 5.0553 H 1 LIG1 0.0619 62 H -7.5178 7.9575 0.8986 H 1 LIG1 0.0660 63 H -7.2305 8.0293 2.6328 H 1 LIG1 0.0660 64 H -6.3788 9.1396 1.5313 H 1 LIG1 0.0660 @BOND 1 1 47 1 2 1 14 1 3 2 15 1 4 2 18 1 5 3 16 2 6 4 23 1 7 4 31 1 8 5 8 1 9 5 9 1 10 5 12 1 11 6 10 1 12 6 11 1 13 6 13 1 14 7 16 am 15 7 17 1 16 7 48 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 16 1 31 13 42 1 32 13 43 1 33 14 15 1 34 14 44 1 35 15 45 1 36 15 46 1 37 17 19 ar 38 17 20 ar 39 18 23 ar 40 18 26 ar 41 19 21 ar 42 19 24 1 43 20 22 ar 44 20 25 1 45 21 27 ar 46 21 49 1 47 22 27 ar 48 22 50 1 49 23 28 ar 50 24 51 1 51 24 52 1 52 24 53 1 53 25 54 1 54 25 55 1 55 25 56 1 56 26 29 ar 57 26 57 1 58 27 58 1 59 28 30 ar 60 28 59 1 61 29 30 ar 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @MOLECULE GATIFLOXACIN 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -3.2823 -2.2713 -0.9731 F 1 LIG1 -0.2034 2 O -0.5992 1.5087 0.3306 O.3 1 LIG1 -0.4911 3 O -0.8204 -3.8675 3.0987 O.2 1 LIG1 -0.2863 4 O 1.8038 -1.9216 5.8909 O.3 1 LIG1 -0.4770 5 O 0.5455 -3.7674 5.5791 O.2 1 LIG1 -0.2449 6 N 0.6269 -0.1067 2.4202 N.ar 1 LIG1 -0.3397 7 N -2.4024 0.4077 -1.4664 N.pl3 1 LIG1 -0.3221 8 N -2.9842 0.2400 -4.2591 N.3 1 LIG1 -0.3105 9 C 1.6390 0.7351 1.7691 C.3 1 LIG1 0.0348 10 C 1.6591 2.2243 2.0398 C.3 1 LIG1 -0.0302 11 C 2.8050 1.3686 2.5111 C.3 1 LIG1 -0.0302 12 C -0.4022 -0.5766 1.5645 C.ar 1 LIG1 0.0973 13 C 0.9477 -0.8122 3.5757 C.ar 1 LIG1 0.0232 14 C -0.9558 0.1937 0.4976 C.ar 1 LIG1 0.1679 15 C -0.9069 -1.8857 1.7895 C.ar 1 LIG1 0.0524 16 C -1.9201 -0.3639 -0.3867 C.ar 1 LIG1 0.1098 17 C -1.4543 0.9071 -2.4569 C.3 1 LIG1 0.0276 18 C -1.6048 0.1333 -3.7844 C.3 1 LIG1 0.0205 19 C -3.7853 0.3371 -1.9271 C.3 1 LIG1 0.0250 20 C -3.8758 -0.3887 -3.2870 C.3 1 LIG1 0.0119 21 C 0.4900 -2.0434 3.9075 C.ar 1 LIG1 0.1220 22 C -0.4356 -2.7065 2.9468 C.ar 1 LIG1 0.2036 23 C -1.8828 -2.4241 0.9262 C.ar 1 LIG1 -0.0116 24 C -2.3746 -1.6837 -0.1583 C.ar 1 LIG1 0.1487 25 C -0.6668 0.6738 -4.8705 C.3 1 LIG1 -0.0482 26 C 0.9183 -2.6702 5.1674 C.2 1 LIG1 0.3420 27 C -1.4882 2.4169 0.9640 C.3 1 LIG1 0.0790 28 H 1.8419 0.3984 0.7535 H 1 LIG1 0.0528 29 H 1.8395 2.8855 1.1948 H 1 LIG1 0.0286 30 H 0.9810 2.6103 2.7983 H 1 LIG1 0.0286 31 H 2.9086 1.2629 3.5876 H 1 LIG1 0.0286 32 H 3.7446 1.4642 1.9710 H 1 LIG1 0.0286 33 H 1.5957 -0.2554 4.2316 H 1 LIG1 0.0819 34 H -1.6374 1.9712 -2.6112 H 1 LIG1 0.0479 35 H -0.4290 0.8130 -2.0982 H 1 LIG1 0.0479 36 H -1.3704 -0.9196 -3.6186 H 1 LIG1 0.0473 37 H -4.4231 -0.1443 -1.1856 H 1 LIG1 0.0476 38 H -4.1590 1.3564 -2.0312 H 1 LIG1 0.0476 39 H -4.8979 -0.3446 -3.6634 H 1 LIG1 0.0439 40 H -3.6200 -1.4439 -3.1921 H 1 LIG1 0.0439 41 H -3.0712 -0.2312 -5.1481 H 1 LIG1 0.1223 42 H -2.2656 -3.4227 1.0807 H 1 LIG1 0.0654 43 H 0.3748 0.5972 -4.5576 H 1 LIG1 0.0245 44 H -0.7722 0.1125 -5.7995 H 1 LIG1 0.0245 45 H -0.8714 1.7228 -5.0881 H 1 LIG1 0.0245 46 H -2.4902 2.3655 0.5367 H 1 LIG1 0.0660 47 H -1.5562 2.2189 2.0347 H 1 LIG1 0.0660 48 H -1.1212 3.4348 0.8342 H 1 LIG1 0.0660 49 H 2.0601 -2.3519 6.6920 H 1 LIG1 0.2954 @BOND 1 1 24 1 2 2 14 1 3 2 27 1 4 3 22 2 5 4 26 1 6 4 49 1 7 5 26 2 8 6 9 1 9 6 12 ar 10 6 13 ar 11 7 16 1 12 7 17 1 13 7 19 1 14 8 18 1 15 8 20 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 12 14 ar 26 12 15 ar 27 13 21 ar 28 13 33 1 29 14 16 ar 30 15 22 ar 31 15 23 ar 32 16 24 ar 33 17 18 1 34 17 34 1 35 17 35 1 36 18 25 1 37 18 36 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 22 ar 44 21 26 1 45 23 24 ar 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 27 48 1 @MOLECULE GATIFLOXACIN 49 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.5950 -2.5028 -1.8977 F 1 LIG1 -0.2034 2 O -0.8780 1.5568 0.5912 O.3 1 LIG1 -0.4911 3 O 0.6764 -4.0334 2.3075 O.2 1 LIG1 -0.2863 4 O 1.8582 -2.0064 5.9081 O.3 1 LIG1 -0.4770 5 O 1.5076 -4.0483 5.0162 O.2 1 LIG1 -0.2449 6 N 0.5738 0.0406 2.6089 N.ar 1 LIG1 -0.3397 7 N -1.8020 0.3471 -1.7287 N.pl3 1 LIG1 -0.3221 8 N -1.8691 0.6778 -4.5661 N.3 1 LIG1 -0.3105 9 C 1.2458 1.3216 2.3551 C.3 1 LIG1 0.0348 10 C 0.6259 2.6048 2.8656 C.3 1 LIG1 -0.0302 11 C 1.9366 2.1343 3.4386 C.3 1 LIG1 -0.0302 12 C -0.0424 -0.5478 1.4748 C.ar 1 LIG1 0.0973 13 C 0.9778 -0.7578 3.6744 C.ar 1 LIG1 0.0232 14 C -0.6959 0.2035 0.4519 C.ar 1 LIG1 0.1679 15 C -0.0059 -1.9636 1.3591 C.ar 1 LIG1 0.0524 16 C -1.2139 -0.4336 -0.7095 C.ar 1 LIG1 0.1098 17 C -2.9556 -0.1053 -2.4997 C.3 1 LIG1 0.0276 18 C -2.5477 -0.4616 -3.9491 C.3 1 LIG1 0.0205 19 C -1.0089 1.3892 -2.3720 C.3 1 LIG1 0.0250 20 C -0.6528 0.9756 -3.8128 C.3 1 LIG1 0.0119 21 C 1.0100 -2.1121 3.6846 C.ar 1 LIG1 0.1220 22 C 0.5802 -2.8120 2.4415 C.ar 1 LIG1 0.2036 23 C -0.5458 -2.5927 0.2188 C.ar 1 LIG1 -0.0116 24 C -1.1289 -1.8419 -0.8118 C.ar 1 LIG1 0.1487 25 C -3.7619 -0.8372 -4.8071 C.3 1 LIG1 -0.0482 26 C 1.4643 -2.8260 4.8877 C.2 1 LIG1 0.3420 27 C -2.1395 1.9000 1.1457 C.3 1 LIG1 0.0790 28 H 1.7133 1.3368 1.3717 H 1 LIG1 0.0528 29 H 0.6472 3.4695 2.2056 H 1 LIG1 0.0286 30 H -0.2533 2.5245 3.5018 H 1 LIG1 0.0286 31 H 1.9150 1.8168 4.4775 H 1 LIG1 0.0286 32 H 2.8266 2.6902 3.1514 H 1 LIG1 0.0286 33 H 1.2440 -0.1805 4.5438 H 1 LIG1 0.0819 34 H -3.4430 -0.9499 -2.0124 H 1 LIG1 0.0479 35 H -3.6898 0.7012 -2.5102 H 1 LIG1 0.0479 36 H -1.8587 -1.3064 -3.9458 H 1 LIG1 0.0473 37 H -1.5825 2.3167 -2.3744 H 1 LIG1 0.0476 38 H -0.0916 1.5866 -1.8170 H 1 LIG1 0.0476 39 H 0.0071 0.1067 -3.8131 H 1 LIG1 0.0439 40 H -0.1167 1.7841 -4.3101 H 1 LIG1 0.0439 41 H -1.6270 0.4471 -5.5191 H 1 LIG1 0.1223 42 H -0.5139 -3.6678 0.1148 H 1 LIG1 0.0654 43 H -4.2823 -1.6981 -4.3868 H 1 LIG1 0.0245 44 H -4.4762 -0.0152 -4.8689 H 1 LIG1 0.0245 45 H -3.4632 -1.0984 -5.8228 H 1 LIG1 0.0245 46 H -2.1984 2.9806 1.2738 H 1 LIG1 0.0660 47 H -2.9618 1.5945 0.4978 H 1 LIG1 0.0660 48 H -2.2778 1.4382 2.1243 H 1 LIG1 0.0660 49 H 2.1454 -2.4947 6.6642 H 1 LIG1 0.2954 @BOND 1 1 24 1 2 2 14 1 3 2 27 1 4 3 22 2 5 4 26 1 6 4 49 1 7 5 26 2 8 6 9 1 9 6 12 ar 10 6 13 ar 11 7 16 1 12 7 17 1 13 7 19 1 14 8 18 1 15 8 20 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 31 1 24 11 32 1 25 12 14 ar 26 12 15 ar 27 13 21 ar 28 13 33 1 29 14 16 ar 30 15 22 ar 31 15 23 ar 32 16 24 ar 33 17 18 1 34 17 34 1 35 17 35 1 36 18 25 1 37 18 36 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 22 ar 44 21 26 1 45 23 24 ar 46 23 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 27 48 1 @MOLECULE RANOLAZINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -4.0534 2.8410 0.1971 O.3 1 LIG1 -0.3872 2 O -6.3138 1.2165 -0.8366 O.3 1 LIG1 -0.4857 3 O 0.3148 3.5639 6.4485 O.2 1 LIG1 -0.2741 4 O -8.8280 2.0482 -1.1319 O.3 1 LIG1 -0.4915 5 N -2.9092 0.9383 2.5659 N.3 1 LIG1 -0.2974 6 N -1.3077 1.5304 4.9601 N.3 1 LIG1 -0.2916 7 N -1.4265 3.4841 7.9034 N.am 1 LIG1 -0.2840 8 C -1.7997 0.0875 2.9975 C.3 1 LIG1 0.0118 9 C -2.6260 2.3105 2.9949 C.3 1 LIG1 0.0118 10 C -1.5836 0.1612 4.5200 C.3 1 LIG1 0.0122 11 C -2.4044 2.4031 4.5167 C.3 1 LIG1 0.0122 12 C -3.1195 0.8313 1.1215 C.3 1 LIG1 0.0282 13 C -1.0433 1.5874 6.4040 C.3 1 LIG1 0.0761 14 C -4.3937 1.5235 0.5863 C.3 1 LIG1 0.1018 15 C -4.9635 0.8112 -0.6535 C.3 1 LIG1 0.1168 16 C -0.6552 2.9760 6.9275 C.2 1 LIG1 0.2313 17 C -1.1959 4.7158 8.5686 C.ar 1 LIG1 0.0393 18 C -7.0219 0.6985 -1.9018 C.ar 1 LIG1 0.1620 19 C -0.8012 4.6939 9.9297 C.ar 1 LIG1 -0.0290 20 C -1.4064 5.9592 7.9139 C.ar 1 LIG1 -0.0290 21 C -0.5813 5.9065 10.6152 C.ar 1 LIG1 -0.0571 22 C -1.1772 7.1616 8.6149 C.ar 1 LIG1 -0.0571 23 C -8.3568 1.1402 -2.0582 C.ar 1 LIG1 0.1615 24 C -0.5961 3.3798 10.6646 C.3 1 LIG1 -0.0379 25 C -1.8959 6.0363 6.4767 C.3 1 LIG1 -0.0379 26 C -6.4835 -0.2355 -2.8235 C.ar 1 LIG1 -0.0163 27 C -0.7629 7.1364 9.9585 C.ar 1 LIG1 -0.0611 28 C -9.1350 0.6430 -3.1347 C.ar 1 LIG1 -0.0163 29 C -7.2648 -0.7218 -3.8872 C.ar 1 LIG1 -0.0581 30 C -8.5901 -0.2825 -4.0429 C.ar 1 LIG1 -0.0581 31 C -10.1635 2.5129 -1.2616 C.3 1 LIG1 0.0790 32 H -1.9975 -0.9475 2.7164 H 1 LIG1 0.0439 33 H -0.8821 0.3792 2.4837 H 1 LIG1 0.0439 34 H -1.7471 2.6920 2.4727 H 1 LIG1 0.0439 35 H -3.4556 2.9651 2.7289 H 1 LIG1 0.0439 36 H -0.7509 -0.4894 4.7901 H 1 LIG1 0.0439 37 H -2.4631 -0.2316 5.0337 H 1 LIG1 0.0439 38 H -3.3269 2.1435 5.0391 H 1 LIG1 0.0439 39 H -2.1921 3.4437 4.7596 H 1 LIG1 0.0439 40 H -2.2378 1.1775 0.5794 H 1 LIG1 0.0453 41 H -3.1994 -0.2308 0.8870 H 1 LIG1 0.0453 42 H -1.9119 1.2200 6.9540 H 1 LIG1 0.0522 43 H -0.2216 0.9140 6.6511 H 1 LIG1 0.0522 44 H -5.1553 1.5496 1.3673 H 1 LIG1 0.0640 45 H -4.3554 1.0200 -1.5356 H 1 LIG1 0.0723 46 H -4.9559 -0.2676 -0.4893 H 1 LIG1 0.0723 47 H -3.4211 2.7955 -0.5034 H 1 LIG1 0.2100 48 H -2.1374 2.8836 8.2941 H 1 LIG1 0.1549 49 H -0.2711 5.8994 11.6499 H 1 LIG1 0.0621 50 H -1.3268 8.1130 8.1257 H 1 LIG1 0.0621 51 H -0.2820 3.5438 11.6958 H 1 LIG1 0.0278 52 H -1.5221 2.8047 10.6829 H 1 LIG1 0.0278 53 H 0.1720 2.7840 10.1706 H 1 LIG1 0.0278 54 H -1.0879 5.8009 5.7843 H 1 LIG1 0.0278 55 H -2.7151 5.3373 6.3078 H 1 LIG1 0.0278 56 H -2.2618 7.0351 6.2376 H 1 LIG1 0.0278 57 H -5.4707 -0.5975 -2.7367 H 1 LIG1 0.0655 58 H -0.5924 8.0619 10.4884 H 1 LIG1 0.0618 59 H -10.1564 0.9566 -3.2866 H 1 LIG1 0.0655 60 H -6.8461 -1.4329 -4.5841 H 1 LIG1 0.0619 61 H -9.1905 -0.6556 -4.8596 H 1 LIG1 0.0619 62 H -10.3774 3.2186 -0.4590 H 1 LIG1 0.0660 63 H -10.3143 3.0349 -2.2075 H 1 LIG1 0.0660 64 H -10.8804 1.6949 -1.1803 H 1 LIG1 0.0660 @BOND 1 1 47 1 2 1 14 1 3 2 15 1 4 2 18 1 5 3 16 2 6 4 23 1 7 4 31 1 8 5 8 1 9 5 9 1 10 5 12 1 11 6 10 1 12 6 11 1 13 6 13 1 14 7 16 am 15 7 17 1 16 7 48 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 16 1 31 13 42 1 32 13 43 1 33 14 15 1 34 14 44 1 35 15 45 1 36 15 46 1 37 17 19 ar 38 17 20 ar 39 18 23 ar 40 18 26 ar 41 19 21 ar 42 19 24 1 43 20 22 ar 44 20 25 1 45 21 27 ar 46 21 49 1 47 22 27 ar 48 22 50 1 49 23 28 ar 50 24 51 1 51 24 52 1 52 24 53 1 53 25 54 1 54 25 55 1 55 25 56 1 56 26 29 ar 57 26 57 1 58 27 58 1 59 28 30 ar 60 28 59 1 61 29 30 ar 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @MOLECULE RANOLAZINE 64 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -5.7349 -0.4120 1.9814 O.3 1 LIG1 -0.3872 2 O -6.4292 0.9836 -0.6022 O.3 1 LIG1 -0.4857 3 O 0.1528 3.9173 6.0215 O.2 1 LIG1 -0.2741 4 O -8.6324 2.3814 -1.1427 O.3 1 LIG1 -0.4915 5 N -3.0444 0.3998 2.9119 N.3 1 LIG1 -0.2974 6 N -1.2224 1.4867 4.9494 N.3 1 LIG1 -0.2916 7 N -1.2372 3.6016 7.7889 N.am 1 LIG1 -0.2840 8 C -1.7248 -0.1762 3.1726 C.3 1 LIG1 0.0118 9 C -2.9834 1.8319 3.2210 C.3 1 LIG1 0.0118 10 C -1.2763 0.0595 4.6264 C.3 1 LIG1 0.0122 11 C -2.5350 2.0874 4.6729 C.3 1 LIG1 0.0122 12 C -3.4630 0.1359 1.5333 C.3 1 LIG1 0.0282 13 C -0.7375 1.7098 6.3180 C.3 1 LIG1 0.0761 14 C -4.9354 0.4663 1.2155 C.3 1 LIG1 0.1018 15 C -5.2603 0.2449 -0.2710 C.3 1 LIG1 0.1168 16 C -0.5659 3.1849 6.7021 C.2 1 LIG1 0.2313 17 C -1.1589 4.9030 8.3484 C.ar 1 LIG1 0.0393 18 C -6.9016 0.9287 -1.8977 C.ar 1 LIG1 0.1620 19 C -0.5329 5.0679 9.6093 C.ar 1 LIG1 -0.0290 20 C -1.7416 6.0234 7.6970 C.ar 1 LIG1 -0.0290 21 C -0.4571 6.3498 10.1919 C.ar 1 LIG1 -0.0571 22 C -1.6518 7.2985 8.2934 C.ar 1 LIG1 -0.0571 23 C -8.0714 1.6708 -2.1842 C.ar 1 LIG1 0.1615 24 C 0.0738 3.8837 10.3433 C.3 1 LIG1 -0.0379 25 C -2.4842 5.8878 6.3774 C.3 1 LIG1 -0.0379 26 C -6.2802 0.1798 -2.9294 C.ar 1 LIG1 -0.0163 27 C -1.0094 7.4627 9.5335 C.ar 1 LIG1 -0.0611 28 C -8.6047 1.6534 -3.4983 C.ar 1 LIG1 -0.0163 29 C -6.8180 0.1700 -4.2290 C.ar 1 LIG1 -0.0581 30 C -7.9801 0.9065 -4.5134 C.ar 1 LIG1 -0.0581 31 C -9.8093 3.1345 -1.3964 C.3 1 LIG1 0.0790 32 H -1.7459 -1.2490 2.9773 H 1 LIG1 0.0439 33 H -0.9881 0.2496 2.4891 H 1 LIG1 0.0439 34 H -2.2995 2.3341 2.5348 H 1 LIG1 0.0439 35 H -3.9596 2.2935 3.0804 H 1 LIG1 0.0439 36 H -0.2929 -0.3900 4.7696 H 1 LIG1 0.0439 37 H -1.9554 -0.4574 5.3071 H 1 LIG1 0.0439 38 H -3.2825 1.6934 5.3637 H 1 LIG1 0.0439 39 H -2.5065 3.1655 4.8280 H 1 LIG1 0.0439 40 H -2.8139 0.6890 0.8527 H 1 LIG1 0.0453 41 H -3.2992 -0.9184 1.3038 H 1 LIG1 0.0453 42 H -1.4056 1.2228 7.0310 H 1 LIG1 0.0522 43 H 0.2363 1.2342 6.4420 H 1 LIG1 0.0522 44 H -5.1644 1.4983 1.4789 H 1 LIG1 0.0640 45 H -4.4359 0.6209 -0.8791 H 1 LIG1 0.0723 46 H -5.3782 -0.8184 -0.4882 H 1 LIG1 0.0723 47 H -5.4707 -0.3307 2.8857 H 1 LIG1 0.2100 48 H -1.7192 2.9020 8.3338 H 1 LIG1 0.1549 49 H 0.0265 6.4864 11.1481 H 1 LIG1 0.0621 50 H -2.0845 8.1590 7.8043 H 1 LIG1 0.0621 51 H 0.5245 4.1880 11.2883 H 1 LIG1 0.0278 52 H -0.6908 3.1375 10.5606 H 1 LIG1 0.0278 53 H 0.8502 3.4175 9.7360 H 1 LIG1 0.0278 54 H -1.7807 5.7742 5.5528 H 1 LIG1 0.0278 55 H -3.1476 5.0230 6.3920 H 1 LIG1 0.0278 56 H -3.0961 6.7677 6.1772 H 1 LIG1 0.0278 57 H -5.3864 -0.3978 -2.7505 H 1 LIG1 0.0655 58 H -0.9477 8.4423 9.9841 H 1 LIG1 0.0618 59 H -9.4951 2.2065 -3.7549 H 1 LIG1 0.0655 60 H -6.3378 -0.4035 -5.0082 H 1 LIG1 0.0619 61 H -8.3936 0.8994 -5.5112 H 1 LIG1 0.0619 62 H -10.1225 3.6312 -0.4782 H 1 LIG1 0.0660 63 H -9.6345 3.9078 -2.1456 H 1 LIG1 0.0660 64 H -10.6306 2.4941 -1.7208 H 1 LIG1 0.0660 @BOND 1 1 47 1 2 1 14 1 3 2 15 1 4 2 18 1 5 3 16 2 6 4 23 1 7 4 31 1 8 5 8 1 9 5 9 1 10 5 12 1 11 6 10 1 12 6 11 1 13 6 13 1 14 7 16 am 15 7 17 1 16 7 48 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 16 1 31 13 42 1 32 13 43 1 33 14 15 1 34 14 44 1 35 15 45 1 36 15 46 1 37 17 19 ar 38 17 20 ar 39 18 23 ar 40 18 26 ar 41 19 21 ar 42 19 24 1 43 20 22 ar 44 20 25 1 45 21 27 ar 46 21 49 1 47 22 27 ar 48 22 50 1 49 23 28 ar 50 24 51 1 51 24 52 1 52 24 53 1 53 25 54 1 54 25 55 1 55 25 56 1 56 26 29 ar 57 26 57 1 58 27 58 1 59 28 30 ar 60 28 59 1 61 29 30 ar 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @MOLECULE EPINASTINE 34 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1014 1.6959 0.0536 N.pl3 1 LIG1 -0.1823 2 N -2.3100 1.1797 0.1168 N.2 1 LIG1 -0.1133 3 N -1.6565 3.4079 0.5673 N.pl3 1 LIG1 -0.2513 4 C -0.1308 0.2491 -0.0732 C.3 1 LIG1 0.1360 5 C 0.7451 -0.4832 -1.0997 C.ar 1 LIG1 -0.0057 6 C -1.6292 -0.0356 -0.2736 C.3 1 LIG1 0.1405 7 C 1.1376 2.3503 0.0492 C.ar 1 LIG1 0.0985 8 C 1.4388 0.1521 -2.1675 C.ar 1 LIG1 -0.0366 9 C 1.4135 1.6568 -2.3621 C.3 1 LIG1 0.0010 10 C 1.9178 2.3711 -1.1255 C.ar 1 LIG1 -0.0065 11 C -1.4097 2.0885 0.2479 C.cat 1 LIG1 0.3700 12 C 0.8369 -1.8869 -0.9675 C.ar 1 LIG1 -0.0551 13 C 2.1977 -0.6256 -3.0698 C.ar 1 LIG1 -0.0579 14 C 1.6074 2.9952 1.2131 C.ar 1 LIG1 -0.0247 15 C 3.1620 3.0357 -1.1352 C.ar 1 LIG1 -0.0552 16 C 1.5958 -2.6538 -1.8701 C.ar 1 LIG1 -0.0614 17 C 2.2766 -2.0221 -2.9244 C.ar 1 LIG1 -0.0615 18 C 2.8491 3.6595 1.2019 C.ar 1 LIG1 -0.0587 19 C 3.6259 3.6803 0.0277 C.ar 1 LIG1 -0.0613 20 H 0.1602 -0.1310 0.9078 H 1 LIG1 0.0760 21 H -1.9595 -0.8926 0.3144 H 1 LIG1 0.0730 22 H -1.8540 -0.2450 -1.3210 H 1 LIG1 0.0730 23 H 2.0192 1.9414 -3.2233 H 1 LIG1 0.0363 24 H 0.3957 1.9762 -2.5893 H 1 LIG1 0.0363 25 H 0.3151 -2.3865 -0.1643 H 1 LIG1 0.0621 26 H 2.7309 -0.1521 -3.8812 H 1 LIG1 0.0620 27 H 1.0158 2.9818 2.1169 H 1 LIG1 0.0650 28 H 3.7658 3.0501 -2.0308 H 1 LIG1 0.0621 29 H 1.6538 -3.7260 -1.7540 H 1 LIG1 0.0618 30 H 2.8607 -2.6070 -3.6195 H 1 LIG1 0.0618 31 H 3.2058 4.1523 2.0943 H 1 LIG1 0.0619 32 H 4.5790 4.1884 0.0197 H 1 LIG1 0.0618 33 H -0.9314 4.1048 0.6562 H 1 LIG1 0.2412 34 H -2.5836 3.7754 0.7247 H 1 LIG1 0.2412 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 11 2 6 3 11 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 6 1 11 4 20 1 12 5 8 ar 13 5 12 ar 14 6 21 1 15 6 22 1 16 7 10 ar 17 7 14 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 23 1 22 9 24 1 23 10 15 ar 24 12 16 ar 25 12 25 1 26 13 17 ar 27 13 26 1 28 14 18 ar 29 14 27 1 30 15 19 ar 31 15 28 1 32 16 17 ar 33 16 29 1 34 17 30 1 35 18 19 ar 36 18 31 1 37 19 32 1 @MOLECULE EPINASTINE 34 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1828 1.6866 -0.0866 N.pl3 1 LIG1 -0.1823 2 N -2.3099 1.0761 0.4829 N.2 1 LIG1 -0.1133 3 N -1.5501 3.2040 1.1502 N.pl3 1 LIG1 -0.2513 4 C -0.5513 0.5862 -0.9711 C.3 1 LIG1 0.1360 5 C 0.5305 -0.3639 -1.4896 C.ar 1 LIG1 -0.0057 6 C -1.7416 -0.0392 -0.2323 C.3 1 LIG1 0.1405 7 C 1.0796 2.3334 -0.1329 C.ar 1 LIG1 0.0985 8 C 1.5482 0.1667 -2.3120 C.ar 1 LIG1 -0.0366 9 C 1.5878 1.6589 -2.5688 C.3 1 LIG1 0.0010 10 C 1.9227 2.3878 -1.2824 C.ar 1 LIG1 -0.0065 11 C -1.3914 1.9772 0.5375 C.cat 1 LIG1 0.3700 12 C 0.5140 -1.7545 -1.2273 C.ar 1 LIG1 -0.0551 13 C 2.5432 -0.6750 -2.8516 C.ar 1 LIG1 -0.0579 14 C 1.5397 2.9570 1.0539 C.ar 1 LIG1 -0.0247 15 C 3.1486 3.0882 -1.2303 C.ar 1 LIG1 -0.0552 16 C 1.5081 -2.5934 -1.7669 C.ar 1 LIG1 -0.0614 17 C 2.5229 -2.0549 -2.5789 C.ar 1 LIG1 -0.0615 18 C 2.7630 3.6490 1.0988 C.ar 1 LIG1 -0.0587 19 C 3.5663 3.7234 -0.0492 C.ar 1 LIG1 -0.0613 20 H -0.9739 1.0484 -1.8654 H 1 LIG1 0.0760 21 H -1.4358 -0.7900 0.4973 H 1 LIG1 0.0730 22 H -2.4564 -0.4946 -0.9184 H 1 LIG1 0.0730 23 H 2.3315 1.8784 -3.3359 H 1 LIG1 0.0363 24 H 0.6395 2.0167 -2.9692 H 1 LIG1 0.0363 25 H -0.2556 -2.2062 -0.6218 H 1 LIG1 0.0621 26 H 3.3285 -0.2654 -3.4700 H 1 LIG1 0.0620 27 H 0.9518 2.9076 1.9583 H 1 LIG1 0.0650 28 H 3.7894 3.1291 -2.0990 H 1 LIG1 0.0621 29 H 1.4890 -3.6534 -1.5605 H 1 LIG1 0.0618 30 H 3.2851 -2.6994 -2.9915 H 1 LIG1 0.0618 31 H 3.0848 4.1201 2.0159 H 1 LIG1 0.0619 32 H 4.5080 4.2516 -0.0201 H 1 LIG1 0.0618 33 H -0.8346 3.9162 1.1662 H 1 LIG1 0.2412 34 H -2.4033 3.4866 1.6100 H 1 LIG1 0.2412 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 11 2 6 3 11 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 6 1 11 4 20 1 12 5 8 ar 13 5 12 ar 14 6 21 1 15 6 22 1 16 7 10 ar 17 7 14 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 23 1 22 9 24 1 23 10 15 ar 24 12 16 ar 25 12 25 1 26 13 17 ar 27 13 26 1 28 14 18 ar 29 14 27 1 30 15 19 ar 31 15 28 1 32 16 17 ar 33 16 29 1 34 17 30 1 35 18 19 ar 36 18 31 1 37 19 32 1 @MOLECULE CINACALCET 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.3802 8.1116 2.3068 F 1 LIG1 -0.1659 2 F 2.4075 8.0659 3.0722 F 1 LIG1 -0.1659 3 F 1.8303 9.5784 1.6413 F 1 LIG1 -0.1659 4 N 1.4330 0.4127 0.7943 N.3 1 LIG1 -0.3095 5 C 0.6795 0.3792 2.0447 C.3 1 LIG1 0.0306 6 C 2.5560 1.3412 0.7918 C.3 1 LIG1 -0.0033 7 C -0.7871 -0.0125 1.8426 C.ar 1 LIG1 -0.0231 8 C 2.0938 2.7750 0.4823 C.3 1 LIG1 -0.0364 9 C 3.2708 3.7568 0.3998 C.3 1 LIG1 -0.0265 10 C -1.2159 -1.2218 1.2159 C.ar 1 LIG1 -0.0132 11 C 1.3800 -0.4898 3.1072 C.3 1 LIG1 -0.0455 12 C -2.6097 -1.4819 1.0874 C.ar 1 LIG1 -0.0176 13 C 2.8170 5.1706 0.0892 C.ar 1 LIG1 -0.0468 14 C -1.7593 0.8939 2.3229 C.ar 1 LIG1 -0.0565 15 C -0.3089 -2.1874 0.7110 C.ar 1 LIG1 -0.0537 16 C -3.5573 -0.5597 1.5722 C.ar 1 LIG1 -0.0540 17 C -3.1322 0.6268 2.1898 C.ar 1 LIG1 -0.0609 18 C 2.4689 6.0487 1.1368 C.ar 1 LIG1 -0.0469 19 C -3.0670 -2.6670 0.4737 C.ar 1 LIG1 -0.0540 20 C 2.7339 5.6105 -1.2478 C.ar 1 LIG1 -0.0585 21 C 2.0437 7.3659 0.8572 C.ar 1 LIG1 0.0551 22 C -0.7702 -3.3686 0.0997 C.ar 1 LIG1 -0.0612 23 C -2.1492 -3.6100 -0.0199 C.ar 1 LIG1 -0.0612 24 C 2.3045 6.9203 -1.5340 C.ar 1 LIG1 -0.0610 25 C 1.9589 7.7946 -0.4856 C.ar 1 LIG1 -0.0501 26 C 1.6609 8.3033 1.9931 C.3 1 LIG1 0.4174 27 H 0.6677 1.3967 2.4347 H 1 LIG1 0.0507 28 H 3.1038 1.2982 1.7331 H 1 LIG1 0.0424 29 H 3.2479 1.0176 0.0138 H 1 LIG1 0.0424 30 H 1.5490 2.7859 -0.4628 H 1 LIG1 0.0281 31 H 1.3957 3.1214 1.2447 H 1 LIG1 0.0281 32 H 0.8205 0.5598 0.0043 H 1 LIG1 0.1225 33 H 3.8218 3.7588 1.3413 H 1 LIG1 0.0314 34 H 3.9758 3.4319 -0.3665 H 1 LIG1 0.0314 35 H 1.4408 -1.5379 2.8190 H 1 LIG1 0.0248 36 H 2.3956 -0.1477 3.3041 H 1 LIG1 0.0248 37 H 0.8394 -0.4448 4.0529 H 1 LIG1 0.0248 38 H -1.4556 1.8126 2.8032 H 1 LIG1 0.0621 39 H 0.7579 -2.0495 0.7759 H 1 LIG1 0.0624 40 H -4.6147 -0.7585 1.4739 H 1 LIG1 0.0624 41 H -3.8595 1.3329 2.5628 H 1 LIG1 0.0618 42 H 2.5250 5.7082 2.1605 H 1 LIG1 0.0626 43 H -4.1260 -2.8587 0.3790 H 1 LIG1 0.0624 44 H 2.9949 4.9440 -2.0570 H 1 LIG1 0.0620 45 H -0.0620 -4.0909 -0.2788 H 1 LIG1 0.0618 46 H -2.5024 -4.5165 -0.4891 H 1 LIG1 0.0618 47 H 2.2380 7.2542 -2.5590 H 1 LIG1 0.0618 48 H 1.6256 8.7952 -0.7181 H 1 LIG1 0.0623 @BOND 1 1 26 1 2 2 26 1 3 3 26 1 4 4 6 1 5 4 32 1 6 4 5 1 7 5 7 1 8 5 11 1 9 5 27 1 10 6 8 1 11 6 28 1 12 6 29 1 13 7 10 ar 14 7 14 ar 15 8 9 1 16 8 30 1 17 8 31 1 18 9 13 1 19 9 33 1 20 9 34 1 21 10 12 ar 22 10 15 ar 23 11 35 1 24 11 36 1 25 11 37 1 26 12 16 ar 27 12 19 ar 28 13 18 ar 29 13 20 ar 30 14 17 ar 31 14 38 1 32 15 22 ar 33 15 39 1 34 16 17 ar 35 16 40 1 36 17 41 1 37 18 21 ar 38 18 42 1 39 19 23 ar 40 19 43 1 41 20 24 ar 42 20 44 1 43 21 25 ar 44 21 26 1 45 22 23 ar 46 22 45 1 47 23 46 1 48 24 25 ar 49 24 47 1 50 25 48 1 @MOLECULE CINACALCET 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.4665 7.7402 3.7563 F 1 LIG1 -0.1659 2 F 3.6246 7.5788 3.6373 F 1 LIG1 -0.1659 3 F 2.6295 9.3236 2.8413 F 1 LIG1 -0.1659 4 N 1.4347 0.4674 0.7259 N.3 1 LIG1 -0.3095 5 C 0.4364 0.1928 -0.3039 C.3 1 LIG1 0.0306 6 C 2.4776 1.4010 0.3211 C.3 1 LIG1 -0.0033 7 C -0.9289 -0.1830 0.2794 C.ar 1 LIG1 -0.0231 8 C 2.0103 2.8586 0.4699 C.3 1 LIG1 -0.0364 9 C 3.1199 3.8601 0.1211 C.3 1 LIG1 -0.0265 10 C -1.1443 -1.2657 1.1850 C.ar 1 LIG1 -0.0132 11 C 0.9446 -0.8418 -1.3265 C.3 1 LIG1 -0.0455 12 C -2.4617 -1.5241 1.6588 C.ar 1 LIG1 -0.0176 13 C 2.6624 5.2984 0.2729 C.ar 1 LIG1 -0.0468 14 C -2.0316 0.6024 -0.1263 C.ar 1 LIG1 -0.0565 15 C -0.0965 -2.1061 1.6389 C.ar 1 LIG1 -0.0537 16 C -3.5423 -0.7235 1.2407 C.ar 1 LIG1 -0.0540 17 C -3.3272 0.3384 0.3485 C.ar 1 LIG1 -0.0609 18 C 2.8064 5.9608 1.5100 C.ar 1 LIG1 -0.0469 19 C -2.7092 -2.5860 2.5540 C.ar 1 LIG1 -0.0540 20 C 2.0845 5.9768 -0.8197 C.ar 1 LIG1 -0.0585 21 C 2.3818 7.2991 1.6606 C.ar 1 LIG1 0.0551 22 C -0.3486 -3.1646 2.5320 C.ar 1 LIG1 -0.0612 23 C -1.6545 -3.4060 2.9908 C.ar 1 LIG1 -0.0612 24 C 1.6530 7.3089 -0.6746 C.ar 1 LIG1 -0.0610 25 C 1.7994 7.9674 0.5615 C.ar 1 LIG1 -0.0501 26 C 2.5322 8.0032 3.0011 C.3 1 LIG1 0.4174 27 H 0.2834 1.1220 -0.8523 H 1 LIG1 0.0507 28 H 3.3361 1.2373 0.9731 H 1 LIG1 0.0424 29 H 2.8152 1.1972 -0.6950 H 1 LIG1 0.0424 30 H 1.1480 3.0478 -0.1699 H 1 LIG1 0.0281 31 H 1.6781 3.0315 1.4946 H 1 LIG1 0.0281 32 H 0.9963 0.7446 1.5930 H 1 LIG1 0.1225 33 H 3.9884 3.6935 0.7599 H 1 LIG1 0.0314 34 H 3.4586 3.6999 -0.9034 H 1 LIG1 0.0314 35 H 1.1257 -1.8186 -0.8812 H 1 LIG1 0.0248 36 H 0.2141 -0.9799 -2.1239 H 1 LIG1 0.0248 37 H 1.8738 -0.5224 -1.7976 H 1 LIG1 0.0248 38 H -1.8903 1.4238 -0.8136 H 1 LIG1 0.0621 39 H 0.9224 -1.9623 1.3191 H 1 LIG1 0.0624 40 H -4.5415 -0.9209 1.6011 H 1 LIG1 0.0624 41 H -4.1566 0.9510 0.0270 H 1 LIG1 0.0618 42 H 3.2418 5.4376 2.3488 H 1 LIG1 0.0626 43 H -3.7111 -2.7771 2.9101 H 1 LIG1 0.0624 44 H 1.9668 5.4765 -1.7699 H 1 LIG1 0.0620 45 H 0.4644 -3.7925 2.8659 H 1 LIG1 0.0618 46 H -1.8472 -4.2183 3.6761 H 1 LIG1 0.0618 47 H 1.2072 7.8256 -1.5118 H 1 LIG1 0.0618 48 H 1.4595 8.9876 0.6620 H 1 LIG1 0.0623 @BOND 1 1 26 1 2 2 26 1 3 3 26 1 4 4 6 1 5 4 32 1 6 4 5 1 7 5 7 1 8 5 11 1 9 5 27 1 10 6 8 1 11 6 28 1 12 6 29 1 13 7 10 ar 14 7 14 ar 15 8 9 1 16 8 30 1 17 8 31 1 18 9 13 1 19 9 33 1 20 9 34 1 21 10 12 ar 22 10 15 ar 23 11 35 1 24 11 36 1 25 11 37 1 26 12 16 ar 27 12 19 ar 28 13 18 ar 29 13 20 ar 30 14 17 ar 31 14 38 1 32 15 22 ar 33 15 39 1 34 16 17 ar 35 16 40 1 36 17 41 1 37 18 21 ar 38 18 42 1 39 19 23 ar 40 19 43 1 41 20 24 ar 42 20 44 1 43 21 25 ar 44 21 26 1 45 22 23 ar 46 22 45 1 47 23 46 1 48 24 25 ar 49 24 47 1 50 25 48 1 @MOLECULE LACTIC ACID 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2494 1.5266 -0.2321 C.3 1 LIG1 -0.0285 2 C 0.0962 0.0552 0.1856 C.3 1 LIG1 0.1486 3 O 0.7481 -0.1283 1.4278 O.3 1 LIG1 -0.3809 4 C -1.3784 -0.3631 0.2852 C.2 1 LIG1 0.3333 5 O -2.0017 -0.2806 -0.9254 O.3 1 LIG1 -0.4788 6 O -1.9219 -0.7331 1.3248 O.2 1 LIG1 -0.2481 7 H 0.5848 -0.5862 -0.5487 H 1 LIG1 0.0707 8 H 1.3010 1.8073 -0.2979 H 1 LIG1 0.0260 9 H -0.1958 1.7134 -1.2100 H 1 LIG1 0.0260 10 H -0.2279 2.1967 0.4843 H 1 LIG1 0.0260 11 H 1.6564 0.1124 1.3304 H 1 LIG1 0.2105 12 H -2.9088 -0.5393 -0.8749 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 4 5 1 10 4 6 2 11 5 12 1 @MOLECULE LACTIC ACID 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3075 1.4446 -0.3664 C.3 1 LIG1 -0.0285 2 C -0.2504 0.4771 0.6894 C.3 1 LIG1 0.1486 3 O 0.8253 -0.2504 1.2496 O.3 1 LIG1 -0.3809 4 C -1.2898 -0.4838 0.0959 C.2 1 LIG1 0.3333 5 O -2.4010 0.1831 -0.3292 O.3 1 LIG1 -0.4788 6 O -1.1306 -1.7008 0.0139 O.2 1 LIG1 -0.2481 7 H -0.7244 1.0450 1.4908 H 1 LIG1 0.0707 8 H 1.0484 2.1139 0.0719 H 1 LIG1 0.0260 9 H 0.7884 0.9097 -1.1865 H 1 LIG1 0.0260 10 H -0.4797 2.0681 -0.7918 H 1 LIG1 0.0260 11 H 1.2201 -0.7706 0.5664 H 1 LIG1 0.2105 12 H -3.0468 -0.4001 -0.6969 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 4 5 1 10 4 6 2 11 5 12 1 @MOLECULE RAMELTEON 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6725 1.4721 -0.3195 O.3 1 LIG1 -0.4914 2 O 5.7723 -2.1597 -3.9539 O.2 1 LIG1 -0.2758 3 N 4.3573 -3.9186 -4.1179 N.am 1 LIG1 -0.3153 4 C 2.5424 -3.0676 -0.8216 C.3 1 LIG1 -0.0135 5 C 1.5243 -2.0354 -0.3874 C.ar 1 LIG1 -0.0343 6 C 1.8676 -4.4117 -0.4285 C.3 1 LIG1 -0.0421 7 C 0.6631 -4.0936 0.4860 C.3 1 LIG1 -0.0269 8 C 0.4798 -2.6100 0.3365 C.ar 1 LIG1 -0.0434 9 C 2.9297 -2.9971 -2.3124 C.3 1 LIG1 -0.0305 10 C 1.5252 -0.6406 -0.5776 C.ar 1 LIG1 0.0012 11 C 2.5022 0.2368 -1.2833 C.3 1 LIG1 0.0104 12 C 0.4991 0.1408 -0.0624 C.ar 1 LIG1 0.1241 13 C -0.5822 -1.8372 0.8568 C.ar 1 LIG1 -0.0548 14 C 4.0045 -4.0261 -2.7068 C.3 1 LIG1 0.0121 15 C 1.9767 1.6396 -0.9011 C.3 1 LIG1 0.0937 16 C -0.5742 -0.4367 0.6498 C.ar 1 LIG1 -0.0194 17 C 5.2020 -3.0129 -4.6344 C.2 1 LIG1 0.2128 18 C 5.4246 -3.0827 -6.1483 C.3 1 LIG1 0.0211 19 C 6.8040 -2.5625 -6.5813 C.3 1 LIG1 -0.0570 20 H 3.4294 -2.9135 -0.2056 H 1 LIG1 0.0350 21 H 1.4760 -4.8921 -1.3262 H 1 LIG1 0.0274 22 H 2.5656 -5.1170 0.0236 H 1 LIG1 0.0274 23 H -0.2344 -4.6381 0.1908 H 1 LIG1 0.0313 24 H 0.8857 -4.3259 1.5279 H 1 LIG1 0.0313 25 H 2.0421 -3.1286 -2.9327 H 1 LIG1 0.0286 26 H 3.3166 -2.0061 -2.5390 H 1 LIG1 0.0286 27 H 3.5264 0.0641 -0.9515 H 1 LIG1 0.0347 28 H 2.4340 0.0773 -2.3594 H 1 LIG1 0.0347 29 H -1.3817 -2.3046 1.4124 H 1 LIG1 0.0622 30 H 4.8956 -3.9032 -2.0887 H 1 LIG1 0.0462 31 H 3.6434 -5.0392 -2.5302 H 1 LIG1 0.0462 32 H 1.9426 2.3092 -1.7609 H 1 LIG1 0.0700 33 H 2.6247 2.0950 -0.1512 H 1 LIG1 0.0700 34 H -1.3670 0.1819 1.0433 H 1 LIG1 0.0654 35 H 3.9297 -4.5817 -4.7478 H 1 LIG1 0.1487 36 H 5.3101 -4.1151 -6.4816 H 1 LIG1 0.0356 37 H 4.6412 -2.5055 -6.6401 H 1 LIG1 0.0356 38 H 6.9369 -2.6732 -7.6576 H 1 LIG1 0.0234 39 H 6.9251 -1.5050 -6.3431 H 1 LIG1 0.0234 40 H 7.6079 -3.1127 -6.0910 H 1 LIG1 0.0234 @BOND 1 1 12 1 2 1 15 1 3 2 17 2 4 3 14 1 5 3 17 am 6 3 35 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 20 1 11 5 8 ar 12 5 10 ar 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 23 1 18 7 24 1 19 8 13 ar 20 9 14 1 21 9 25 1 22 9 26 1 23 10 11 1 24 10 12 ar 25 11 15 1 26 11 27 1 27 11 28 1 28 12 16 ar 29 13 16 ar 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 18 1 37 18 19 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 19 40 1 @MOLECULE RAMELTEON 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1676 1.3693 0.6915 O.3 1 LIG1 -0.4914 2 O 5.1275 -4.6959 -3.8516 O.2 1 LIG1 -0.2758 3 N 4.1713 -2.8855 -4.8161 N.am 1 LIG1 -0.3153 4 C 1.3630 -2.6145 -2.1864 C.3 1 LIG1 -0.0135 5 C 1.2633 -1.8768 -0.8735 C.ar 1 LIG1 -0.0343 6 C 1.0110 -4.0739 -1.7826 C.3 1 LIG1 -0.0421 7 C 1.1030 -4.1759 -0.2410 C.3 1 LIG1 -0.0269 8 C 1.1242 -2.7425 0.2089 C.ar 1 LIG1 -0.0434 9 C 2.7648 -2.4910 -2.8144 C.3 1 LIG1 -0.0305 10 C 1.2715 -0.4919 -0.6390 C.ar 1 LIG1 0.0012 11 C 1.3950 0.6393 -1.6000 C.3 1 LIG1 0.0104 12 C 1.1530 0.0032 0.6519 C.ar 1 LIG1 0.1241 13 C 1.0113 -2.2642 1.5336 C.ar 1 LIG1 -0.0548 14 C 2.8361 -3.0403 -4.2505 C.3 1 LIG1 0.0121 15 C 1.1697 1.8510 -0.6646 C.3 1 LIG1 0.0937 16 C 1.0295 -0.8655 1.7588 C.ar 1 LIG1 -0.0194 17 C 5.2058 -3.7068 -4.5809 C.2 1 LIG1 0.2128 18 C 6.5221 -3.3553 -5.2809 C.3 1 LIG1 0.0211 19 C 7.7624 -3.7815 -4.4805 C.3 1 LIG1 -0.0570 20 H 0.6132 -2.2148 -2.8705 H 1 LIG1 0.0350 21 H -0.0259 -4.2572 -2.0674 H 1 LIG1 0.0274 22 H 1.6084 -4.8338 -2.2865 H 1 LIG1 0.0274 23 H 0.2616 -4.7204 0.1887 H 1 LIG1 0.0313 24 H 2.0292 -4.6619 0.0671 H 1 LIG1 0.0313 25 H 3.0588 -1.4423 -2.8417 H 1 LIG1 0.0286 26 H 3.4954 -2.9918 -2.1773 H 1 LIG1 0.0286 27 H 2.3930 0.6543 -2.0376 H 1 LIG1 0.0347 28 H 0.6508 0.5784 -2.3945 H 1 LIG1 0.0347 29 H 0.9067 -2.9518 2.3599 H 1 LIG1 0.0622 30 H 2.5403 -4.0896 -4.2860 H 1 LIG1 0.0462 31 H 2.1346 -2.5013 -4.8878 H 1 LIG1 0.0462 32 H 0.2018 2.3116 -0.8654 H 1 LIG1 0.0700 33 H 1.9352 2.6149 -0.8035 H 1 LIG1 0.0700 34 H 0.9398 -0.4688 2.7592 H 1 LIG1 0.0654 35 H 4.3200 -2.0981 -5.4305 H 1 LIG1 0.1487 36 H 6.5319 -3.8342 -6.2604 H 1 LIG1 0.0356 37 H 6.5614 -2.2795 -5.4571 H 1 LIG1 0.0356 38 H 8.6749 -3.4716 -4.9901 H 1 LIG1 0.0234 39 H 7.7688 -3.3299 -3.4878 H 1 LIG1 0.0234 40 H 7.8066 -4.8644 -4.3584 H 1 LIG1 0.0234 @BOND 1 1 12 1 2 1 15 1 3 2 17 2 4 3 14 1 5 3 17 am 6 3 35 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 20 1 11 5 8 ar 12 5 10 ar 13 6 7 1 14 6 21 1 15 6 22 1 16 7 8 1 17 7 23 1 18 7 24 1 19 8 13 ar 20 9 14 1 21 9 25 1 22 9 26 1 23 10 11 1 24 10 12 ar 25 11 15 1 26 11 27 1 27 11 28 1 28 12 16 ar 29 13 16 ar 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 18 1 37 18 19 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 19 40 1 @MOLECULE LENALIDOMIDE 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.2752 1.7249 0.4279 O.2 1 LIG1 -0.2699 2 O 0.0122 -0.5067 2.6249 O.2 1 LIG1 -0.2734 3 O -2.9959 -2.5491 0.0045 O.2 1 LIG1 -0.2754 4 N 0.0417 1.4894 0.3366 N.am 1 LIG1 -0.2815 5 N -1.4658 -1.5077 1.2701 N.am 1 LIG1 -0.2548 6 N 2.5845 5.1678 0.2873 N.pl3 1 LIG1 -0.3577 7 C 0.2545 0.0340 0.3048 C.3 1 LIG1 0.1036 8 C -0.1046 -0.5880 -1.0621 C.3 1 LIG1 -0.0175 9 C 1.2147 2.3849 0.3110 C.3 1 LIG1 0.0433 10 C 0.5926 3.7565 0.3412 C.ar 1 LIG1 0.0026 11 C -1.1297 2.1709 0.3852 C.2 1 LIG1 0.2479 12 C -1.5666 -1.0443 -1.1760 C.3 1 LIG1 0.0265 13 C -0.7801 3.6106 0.3846 C.ar 1 LIG1 0.0433 14 C -0.4193 -0.6898 1.4886 C.2 1 LIG1 0.2398 15 C -2.0553 -1.7631 0.0877 C.2 1 LIG1 0.2193 16 C 1.1986 5.0255 0.3310 C.ar 1 LIG1 0.0300 17 C -1.6442 4.7185 0.4211 C.ar 1 LIG1 -0.0492 18 C 0.3513 6.1579 0.3666 C.ar 1 LIG1 -0.0407 19 C -1.0577 6.0051 0.4114 C.ar 1 LIG1 -0.0593 20 H 1.3263 -0.1197 0.4411 H 1 LIG1 0.0597 21 H 0.1301 0.1070 -1.8693 H 1 LIG1 0.0292 22 H 0.5377 -1.4542 -1.2279 H 1 LIG1 0.0292 23 H 1.8505 2.2281 1.1832 H 1 LIG1 0.0515 24 H 1.8006 2.2428 -0.5979 H 1 LIG1 0.0515 25 H -2.2166 -0.1882 -1.3533 H 1 LIG1 0.0359 26 H -1.6848 -1.7015 -2.0382 H 1 LIG1 0.0359 27 H -1.8509 -1.9750 2.0771 H 1 LIG1 0.1575 28 H -2.7166 4.5929 0.4552 H 1 LIG1 0.0625 29 H 0.7765 7.1509 0.3600 H 1 LIG1 0.0636 30 H -1.6896 6.8805 0.4384 H 1 LIG1 0.0618 31 H 3.1968 4.3663 0.3346 H 1 LIG1 0.1423 32 H 3.0204 6.0767 0.3502 H 1 LIG1 0.1423 @BOND 1 1 11 2 2 2 14 2 3 3 15 2 4 4 9 1 5 4 11 am 6 4 7 1 7 5 14 am 8 5 15 am 9 5 27 1 10 6 16 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 12 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 13 ar 23 10 16 ar 24 11 13 1 25 12 15 1 26 12 25 1 27 12 26 1 28 13 17 ar 29 16 18 ar 30 17 19 ar 31 17 28 1 32 18 19 ar 33 18 29 1 34 19 30 1 @MOLECULE LENALIDOMIDE 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2408 1.4277 -1.4429 O.2 1 LIG1 -0.2699 2 O 1.5161 -0.9484 -0.1041 O.2 1 LIG1 -0.2734 3 O -2.5616 -2.6723 -0.8020 O.2 1 LIG1 -0.2754 4 N -0.0985 1.5292 0.5860 N.am 1 LIG1 -0.2815 5 N -0.5431 -1.7767 -0.4138 N.am 1 LIG1 -0.2548 6 N 1.7320 5.4120 1.8401 N.pl3 1 LIG1 -0.3577 7 C -0.2076 0.1663 1.1290 C.3 1 LIG1 0.1036 8 C -1.6215 -0.1472 1.6645 C.3 1 LIG1 -0.0175 9 C 0.6348 2.5509 1.3588 C.3 1 LIG1 0.0433 10 C 0.5103 3.7797 0.4963 C.ar 1 LIG1 0.0026 11 C -0.5977 2.0179 -0.5763 C.2 1 LIG1 0.2479 12 C -2.5670 -0.7510 0.6156 C.3 1 LIG1 0.0265 13 C -0.2142 3.4478 -0.6317 C.ar 1 LIG1 0.0433 14 C 0.3142 -0.9056 0.1501 C.2 1 LIG1 0.2398 15 C -1.8782 -1.8130 -0.2506 C.2 1 LIG1 0.2193 16 C 1.0011 5.0818 0.7000 C.ar 1 LIG1 0.0300 17 C -0.4997 4.3898 -1.6350 C.ar 1 LIG1 -0.0492 18 C 0.7272 6.0497 -0.2948 C.ar 1 LIG1 -0.0407 19 C -0.0167 5.7060 -1.4520 C.ar 1 LIG1 -0.0593 20 H 0.4632 0.1269 1.9890 H 1 LIG1 0.0597 21 H -1.5303 -0.8547 2.4900 H 1 LIG1 0.0292 22 H -2.0713 0.7476 2.0966 H 1 LIG1 0.0292 23 H 0.1765 2.7122 2.3352 H 1 LIG1 0.0515 24 H 1.6813 2.2724 1.4884 H 1 LIG1 0.0515 25 H -3.4364 -1.1890 1.1072 H 1 LIG1 0.0359 26 H -2.9488 0.0291 -0.0421 H 1 LIG1 0.0359 27 H -0.1437 -2.4725 -1.0257 H 1 LIG1 0.1575 28 H -1.0672 4.1193 -2.5136 H 1 LIG1 0.0625 29 H 1.0858 7.0618 -0.1768 H 1 LIG1 0.0636 30 H -0.2164 6.4574 -2.2016 H 1 LIG1 0.0618 31 H 1.9929 4.7110 2.5183 H 1 LIG1 0.1423 32 H 2.1428 6.3278 1.9524 H 1 LIG1 0.1423 @BOND 1 1 11 2 2 2 14 2 3 3 15 2 4 4 9 1 5 4 11 am 6 4 7 1 7 5 14 am 8 5 15 am 9 5 27 1 10 6 16 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 12 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 13 ar 23 10 16 ar 24 11 13 1 25 12 15 1 26 12 25 1 27 12 26 1 28 13 17 ar 29 16 18 ar 30 17 19 ar 31 17 28 1 32 18 19 ar 33 18 29 1 34 19 30 1 @MOLECULE PALIPERIDONE 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.8422 3.5241 0.7407 F 1 LIG1 -0.2054 2 O 0.2348 2.1407 -0.2988 O.2 1 LIG1 -0.3543 3 O 0.5263 -12.4462 -1.8757 O.3 1 LIG1 -0.3841 4 O 3.7569 -7.9572 -1.6915 O.2 1 LIG1 -0.2673 5 N 1.4012 -4.2790 -0.7693 N.3 1 LIG1 -0.3020 6 N 2.7600 -9.9757 -1.3865 N.ar 1 LIG1 -0.2944 7 N -0.2910 0.8412 -0.5412 N.ar 1 LIG1 -0.0818 8 N 0.9171 -10.2139 0.0983 N.ar 1 LIG1 -0.2357 9 C 0.4688 -1.4974 -0.6480 C.3 1 LIG1 0.0075 10 C 1.2520 -2.0600 -1.8436 C.3 1 LIG1 -0.0318 11 C 0.7781 -2.3257 0.6081 C.3 1 LIG1 -0.0318 12 C 1.0115 -3.5722 -1.9929 C.3 1 LIG1 -0.0005 13 C 0.5601 -3.8260 0.3450 C.3 1 LIG1 -0.0005 14 C 1.2480 -5.7171 -0.9881 C.3 1 LIG1 0.0031 15 C 0.7183 -0.0240 -0.4402 C.ar 1 LIG1 0.0945 16 C 1.9989 -6.5495 0.0684 C.3 1 LIG1 -0.0080 17 C 1.9011 -8.0467 -0.2162 C.ar 1 LIG1 0.0393 18 C 3.7685 -10.6142 -2.2667 C.3 1 LIG1 0.0279 19 C 1.6533 -12.2392 -1.0464 C.3 1 LIG1 0.1129 20 C 3.3794 -11.9805 -2.8349 C.3 1 LIG1 -0.0321 21 C 2.8841 -12.8677 -1.7054 C.3 1 LIG1 -0.0182 22 C 1.7578 -10.7418 -0.7303 C.ar 1 LIG1 0.1413 23 C 1.8981 0.6945 -0.1345 C.ar 1 LIG1 0.0447 24 C 2.8773 -8.6328 -1.1525 C.ar 1 LIG1 0.2576 25 C 0.9729 -8.8478 0.3708 C.ar 1 LIG1 0.0487 26 C 1.5936 2.0554 -0.0457 C.ar 1 LIG1 0.1702 27 C 3.2290 0.2699 0.0765 C.ar 1 LIG1 -0.0464 28 C -0.0704 -8.3310 1.3460 C.3 1 LIG1 -0.0219 29 C 2.5522 3.0371 0.2458 C.ar 1 LIG1 0.0192 30 C 4.2153 1.2396 0.3720 C.ar 1 LIG1 -0.0256 31 C 3.8816 2.6133 0.4565 C.ar 1 LIG1 0.1270 32 H -0.5909 -1.6399 -0.8683 H 1 LIG1 0.0366 33 H 0.9552 -1.5468 -2.7588 H 1 LIG1 0.0284 34 H 2.3197 -1.8783 -1.7198 H 1 LIG1 0.0284 35 H 1.8082 -2.1649 0.9269 H 1 LIG1 0.0284 36 H 0.1449 -2.0003 1.4341 H 1 LIG1 0.0284 37 H 1.6000 -3.9410 -2.8340 H 1 LIG1 0.0427 38 H -0.0363 -3.7702 -2.2253 H 1 LIG1 0.0427 39 H -0.4909 -4.0232 0.1273 H 1 LIG1 0.0427 40 H 0.8024 -4.3724 1.2551 H 1 LIG1 0.0427 41 H 0.1911 -5.9866 -1.0197 H 1 LIG1 0.0430 42 H 1.6615 -5.9710 -1.9653 H 1 LIG1 0.0430 43 H 3.0473 -6.2494 0.1033 H 1 LIG1 0.0328 44 H 1.6178 -6.3479 1.0674 H 1 LIG1 0.0328 45 H 4.0065 -9.9705 -3.1156 H 1 LIG1 0.0493 46 H 4.6918 -10.7162 -1.6938 H 1 LIG1 0.0493 47 H 1.4634 -12.7726 -0.1139 H 1 LIG1 0.0674 48 H 2.6049 -11.8666 -3.5947 H 1 LIG1 0.0283 49 H 4.2367 -12.4383 -3.3292 H 1 LIG1 0.0283 50 H 3.6770 -12.9860 -0.9654 H 1 LIG1 0.0295 51 H 2.6556 -13.8691 -2.0729 H 1 LIG1 0.0295 52 H 3.4960 -0.7744 0.0149 H 1 LIG1 0.0626 53 H -0.8115 -9.0974 1.5762 H 1 LIG1 0.0293 54 H 0.4006 -8.0284 2.2815 H 1 LIG1 0.0293 55 H -0.5986 -7.4734 0.9286 H 1 LIG1 0.0293 56 H -0.2324 -12.0884 -1.4392 H 1 LIG1 0.2104 57 H 2.2811 4.0806 0.3065 H 1 LIG1 0.0684 58 H 5.2366 0.9286 0.5355 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 7 ar 3 2 26 ar 4 3 56 1 5 3 19 1 6 4 24 2 7 5 12 1 8 5 13 1 9 5 14 1 10 6 18 1 11 6 22 ar 12 6 24 ar 13 7 15 ar 14 8 22 ar 15 8 25 ar 16 9 10 1 17 9 11 1 18 9 15 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 13 1 24 11 35 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 16 1 31 14 41 1 32 14 42 1 33 15 23 ar 34 16 17 1 35 16 43 1 36 16 44 1 37 17 24 ar 38 17 25 ar 39 18 20 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 22 1 44 19 47 1 45 20 21 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 23 26 ar 51 23 27 ar 52 25 28 1 53 26 29 ar 54 27 30 ar 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 31 ar 60 29 57 1 61 30 31 ar 62 30 58 1 @MOLECULE PALIPERIDONE 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.8734 3.5324 0.7473 F 1 LIG1 -0.2054 2 O 0.2238 2.1807 -0.1337 O.2 1 LIG1 -0.3543 3 O 2.1932 -12.8867 -0.0703 O.3 1 LIG1 -0.3841 4 O 3.6296 -7.8782 -1.9548 O.2 1 LIG1 -0.2673 5 N 1.3551 -4.2268 -0.8115 N.3 1 LIG1 -0.3020 6 N 2.7101 -9.9213 -1.5782 N.ar 1 LIG1 -0.2944 7 N -0.3145 0.8882 -0.3862 N.ar 1 LIG1 -0.0818 8 N 0.8883 -10.1790 -0.0708 N.ar 1 LIG1 -0.2357 9 C 0.4350 -1.4479 -0.5826 C.3 1 LIG1 0.0075 10 C 1.1666 -1.9815 -1.8233 C.3 1 LIG1 -0.0318 11 C 0.7943 -2.3075 0.6387 C.3 1 LIG1 -0.0318 12 C 0.9166 -3.4892 -1.9999 C.3 1 LIG1 -0.0005 13 C 0.5621 -3.8005 0.3477 C.3 1 LIG1 -0.0005 14 C 1.1894 -5.6587 -1.0593 C.3 1 LIG1 0.0031 15 C 0.6962 0.0197 -0.3488 C.ar 1 LIG1 0.0945 16 C 1.9817 -6.5181 -0.0558 C.3 1 LIG1 -0.0080 17 C 1.8679 -8.0078 -0.3713 C.ar 1 LIG1 0.0393 18 C 3.5964 -10.5162 -2.6076 C.3 1 LIG1 0.0279 19 C 1.6619 -12.2048 -1.1899 C.3 1 LIG1 0.1129 20 C 3.7564 -12.0365 -2.5429 C.3 1 LIG1 -0.0321 21 C 2.3825 -12.6790 -2.4549 C.3 1 LIG1 -0.0182 22 C 1.7198 -10.6968 -0.9150 C.ar 1 LIG1 0.1413 23 C 1.8893 0.7290 -0.0746 C.ar 1 LIG1 0.0447 24 C 2.8089 -8.5753 -1.3538 C.ar 1 LIG1 0.2576 25 C 0.9521 -8.8177 0.2231 C.ar 1 LIG1 0.0487 26 C 1.5917 2.0876 0.0604 C.ar 1 LIG1 0.1702 27 C 3.2269 0.2977 0.0702 C.ar 1 LIG1 -0.0464 28 C -0.0601 -8.3180 1.2392 C.3 1 LIG1 -0.0219 29 C 2.5637 3.0606 0.3361 C.ar 1 LIG1 0.0192 30 C 4.2267 1.2586 0.3484 C.ar 1 LIG1 -0.0256 31 C 3.8998 2.6301 0.4808 C.ar 1 LIG1 0.1270 32 H -0.6332 -1.5836 -0.7621 H 1 LIG1 0.0366 33 H 0.8333 -1.4452 -2.7123 H 1 LIG1 0.0284 34 H 2.2390 -1.8043 -1.7394 H 1 LIG1 0.0284 35 H 1.8371 -2.1560 0.9182 H 1 LIG1 0.0284 36 H 0.1967 -2.0019 1.4981 H 1 LIG1 0.0284 37 H 1.4689 -3.8377 -2.8736 H 1 LIG1 0.0427 38 H -0.1403 -3.6800 -2.1935 H 1 LIG1 0.0427 39 H -0.4975 -3.9908 0.1690 H 1 LIG1 0.0427 40 H 0.8406 -4.3697 1.2331 H 1 LIG1 0.0427 41 H 0.1314 -5.9257 -1.0537 H 1 LIG1 0.0430 42 H 1.5612 -5.8889 -2.0589 H 1 LIG1 0.0430 43 H 3.0317 -6.2215 -0.0584 H 1 LIG1 0.0328 44 H 1.6435 -6.3410 0.9631 H 1 LIG1 0.0328 45 H 3.2001 -10.2409 -3.5865 H 1 LIG1 0.0493 46 H 4.5981 -10.0856 -2.5524 H 1 LIG1 0.0493 47 H 0.6140 -12.4971 -1.2716 H 1 LIG1 0.0674 48 H 4.2874 -12.3950 -3.4251 H 1 LIG1 0.0283 49 H 4.3614 -12.3160 -1.6792 H 1 LIG1 0.0283 50 H 2.4633 -13.7667 -2.4678 H 1 LIG1 0.0295 51 H 1.7989 -12.4043 -3.3349 H 1 LIG1 0.0295 52 H 3.4888 -0.7450 -0.0284 H 1 LIG1 0.0626 53 H -0.5937 -7.4471 0.8579 H 1 LIG1 0.0293 54 H 0.4388 -8.0415 2.1683 H 1 LIG1 0.0293 55 H -0.7999 -9.0852 1.4712 H 1 LIG1 0.0293 56 H 1.7148 -12.6124 0.6979 H 1 LIG1 0.2104 57 H 2.2977 4.1025 0.4340 H 1 LIG1 0.0684 58 H 5.2532 0.9424 0.4615 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 7 ar 3 2 26 ar 4 3 56 1 5 3 19 1 6 4 24 2 7 5 12 1 8 5 13 1 9 5 14 1 10 6 18 1 11 6 22 ar 12 6 24 ar 13 7 15 ar 14 8 22 ar 15 8 25 ar 16 9 10 1 17 9 11 1 18 9 15 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 13 1 24 11 35 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 16 1 31 14 41 1 32 14 42 1 33 15 23 ar 34 16 17 1 35 16 43 1 36 16 44 1 37 17 24 ar 38 17 25 ar 39 18 20 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 22 1 44 19 47 1 45 20 21 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 23 26 ar 51 23 27 ar 52 25 28 1 53 26 29 ar 54 27 30 ar 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 31 ar 60 29 57 1 61 30 31 ar 62 30 58 1 @MOLECULE CYCLOPENTOLATE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1206 -2.2281 -0.1959 O.3 1 LIG1 -0.3874 2 O -2.2073 -1.1225 -2.0397 O.3 1 LIG1 -0.4629 3 O -3.2676 0.6650 -1.0907 O.2 1 LIG1 -0.2501 4 N -2.2593 -1.4108 -5.7294 N.3 1 LIG1 -0.3051 5 C -0.4811 -1.0077 0.4313 C.3 1 LIG1 0.0830 6 C 0.1284 -1.0544 1.8466 C.3 1 LIG1 -0.0229 7 C 0.3278 0.1171 -0.2450 C.3 1 LIG1 -0.0229 8 C 1.6224 -0.7797 1.6506 C.3 1 LIG1 -0.0503 9 C 1.7241 0.1006 0.3973 C.3 1 LIG1 -0.0503 10 C -2.0421 -0.8794 0.3468 C.3 1 LIG1 0.1100 11 C -2.7028 -0.2224 1.5621 C.ar 1 LIG1 -0.0310 12 C -2.5741 -0.3503 -1.0031 C.2 1 LIG1 0.3174 13 C -2.5404 1.1566 1.8325 C.ar 1 LIG1 -0.0577 14 C -3.4802 -1.0079 2.4414 C.ar 1 LIG1 -0.0577 15 C -2.6007 -0.7700 -3.3547 C.3 1 LIG1 0.1051 16 C -3.1474 1.7383 2.9621 C.ar 1 LIG1 -0.0615 17 C -4.0869 -0.4259 3.5714 C.ar 1 LIG1 -0.0615 18 C -3.9208 0.9473 3.8323 C.ar 1 LIG1 -0.0617 19 C -1.9862 -1.7749 -4.3407 C.3 1 LIG1 0.0326 20 C -1.4405 -2.2351 -6.6084 C.3 1 LIG1 -0.0129 21 C -3.6617 -1.6275 -6.0671 C.3 1 LIG1 -0.0129 22 H -0.2682 -0.2582 2.4752 H 1 LIG1 0.0293 23 H -0.0615 -1.9963 2.3631 H 1 LIG1 0.0293 24 H 0.3747 0.0146 -1.3302 H 1 LIG1 0.0293 25 H -0.1350 1.0820 -0.0387 H 1 LIG1 0.0293 26 H 2.0689 -0.3066 2.5258 H 1 LIG1 0.0266 27 H 2.1519 -1.7186 1.4839 H 1 LIG1 0.0266 28 H 2.4646 -0.3078 -0.2914 H 1 LIG1 0.0266 29 H 2.0408 1.1131 0.6499 H 1 LIG1 0.0266 30 H -2.4171 -1.9030 0.3822 H 1 LIG1 0.0491 31 H 0.8194 -2.3167 -0.1545 H 1 LIG1 0.2102 32 H -1.9520 1.7762 1.1729 H 1 LIG1 0.0621 33 H -3.6137 -2.0636 2.2554 H 1 LIG1 0.0621 34 H -3.6891 -0.7738 -3.4167 H 1 LIG1 0.0710 35 H -2.2571 0.2398 -3.5843 H 1 LIG1 0.0710 36 H -3.0195 2.7923 3.1604 H 1 LIG1 0.0618 37 H -4.6796 -1.0341 4.2387 H 1 LIG1 0.0618 38 H -4.3863 1.3934 4.6988 H 1 LIG1 0.0618 39 H -0.9062 -1.7834 -4.1857 H 1 LIG1 0.0460 40 H -2.3418 -2.7854 -4.1331 H 1 LIG1 0.0460 41 H -1.6165 -1.9751 -7.6528 H 1 LIG1 0.0391 42 H -0.3804 -2.0783 -6.4056 H 1 LIG1 0.0391 43 H -1.6596 -3.2962 -6.4788 H 1 LIG1 0.0391 44 H -3.8414 -1.3905 -7.1164 H 1 LIG1 0.0391 45 H -3.9569 -2.6642 -5.8985 H 1 LIG1 0.0391 46 H -4.3155 -0.9854 -5.4776 H 1 LIG1 0.0391 @BOND 1 1 5 1 2 1 31 1 3 2 12 1 4 2 15 1 5 3 12 2 6 4 19 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 22 1 14 6 23 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 12 1 25 10 30 1 26 11 13 ar 27 11 14 ar 28 13 16 ar 29 13 32 1 30 14 17 ar 31 14 33 1 32 15 19 1 33 15 34 1 34 15 35 1 35 16 18 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE CYCLOPENTOLATE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.1204 -2.5718 0.9265 O.3 1 LIG1 -0.3874 2 O -1.9917 -0.4111 -2.0648 O.3 1 LIG1 -0.4629 3 O -3.6727 -1.2264 -0.7465 O.2 1 LIG1 -0.2501 4 N -2.4142 -0.5935 -5.7383 N.3 1 LIG1 -0.3051 5 C -0.5716 -1.2844 0.7058 C.3 1 LIG1 0.0830 6 C 0.2257 -0.8602 1.9547 C.3 1 LIG1 -0.0229 7 C 0.5593 -1.3763 -0.3361 C.3 1 LIG1 -0.0229 8 C 1.2559 0.1537 1.4451 C.3 1 LIG1 -0.0503 9 C 1.4897 -0.1956 -0.0322 C.3 1 LIG1 -0.0503 10 C -1.7026 -0.2691 0.3162 C.3 1 LIG1 0.1100 11 C -2.5357 0.2491 1.4907 C.ar 1 LIG1 -0.0310 12 C -2.5704 -0.6928 -0.8857 C.2 1 LIG1 0.3174 13 C -2.5218 1.6273 1.7988 C.ar 1 LIG1 -0.0577 14 C -3.3139 -0.6259 2.2833 C.ar 1 LIG1 -0.0577 15 C -2.6542 -0.7487 -3.2713 C.3 1 LIG1 0.1051 16 C -3.2731 2.1238 2.8816 C.ar 1 LIG1 -0.0615 17 C -4.0655 -0.1292 3.3656 C.ar 1 LIG1 -0.0615 18 C -4.0451 1.2459 3.6656 C.ar 1 LIG1 -0.0617 19 C -1.7522 -0.3683 -4.4551 C.3 1 LIG1 0.0326 20 C -1.6269 0.0255 -6.7965 C.3 1 LIG1 -0.0129 21 C -2.5375 -2.0180 -6.0275 C.3 1 LIG1 -0.0129 22 H -0.3789 -0.4702 2.7729 H 1 LIG1 0.0293 23 H 0.7642 -1.7207 2.3559 H 1 LIG1 0.0293 24 H 1.1212 -2.2997 -0.1847 H 1 LIG1 0.0293 25 H 0.2231 -1.3905 -1.3713 H 1 LIG1 0.0293 26 H 0.8573 1.1657 1.5269 H 1 LIG1 0.0266 27 H 2.1770 0.1166 2.0276 H 1 LIG1 0.0266 28 H 2.5311 -0.4496 -0.2324 H 1 LIG1 0.0266 29 H 1.2353 0.6589 -0.6605 H 1 LIG1 0.0266 30 H -1.1781 0.6174 -0.0410 H 1 LIG1 0.0491 31 H -0.4227 -3.1590 1.1740 H 1 LIG1 0.2102 32 H -1.9320 2.3118 1.2068 H 1 LIG1 0.0621 33 H -3.3409 -1.6825 2.0619 H 1 LIG1 0.0621 34 H -2.8725 -1.8170 -3.2752 H 1 LIG1 0.0710 35 H -3.6035 -0.2145 -3.3309 H 1 LIG1 0.0710 36 H -3.2565 3.1791 3.1109 H 1 LIG1 0.0618 37 H -4.6583 -0.8042 3.9651 H 1 LIG1 0.0618 38 H -4.6215 1.6268 4.4958 H 1 LIG1 0.0618 39 H -1.5075 0.6914 -4.3674 H 1 LIG1 0.0460 40 H -0.8082 -0.9140 -4.4111 H 1 LIG1 0.0460 41 H -2.1062 -0.1178 -7.7656 H 1 LIG1 0.0391 42 H -1.5370 1.0997 -6.6309 H 1 LIG1 0.0391 43 H -0.6224 -0.3978 -6.8461 H 1 LIG1 0.0391 44 H -2.9954 -2.1693 -7.0058 H 1 LIG1 0.0391 45 H -1.5639 -2.5102 -6.0294 H 1 LIG1 0.0391 46 H -3.1724 -2.5179 -5.2966 H 1 LIG1 0.0391 @BOND 1 1 5 1 2 1 31 1 3 2 12 1 4 2 15 1 5 3 12 2 6 4 19 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 22 1 14 6 23 1 15 7 9 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 12 1 25 10 30 1 26 11 13 ar 27 11 14 ar 28 13 16 ar 29 13 32 1 30 14 17 ar 31 14 33 1 32 15 19 1 33 15 34 1 34 15 35 1 35 16 18 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @MOLECULE PENTOBARBITAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7501 0.1892 0.0778 O.2 1 LIG1 -0.2742 2 O 3.9552 -0.4902 -0.3746 O.2 1 LIG1 -0.2742 3 O 2.1682 3.5544 0.2614 O.2 1 LIG1 -0.2520 4 N 0.7515 1.8154 0.1805 N.am 1 LIG1 -0.2390 5 N 3.0128 1.5004 -0.0611 N.am 1 LIG1 -0.2390 6 C 1.5497 -0.5718 -0.1202 C.3 1 LIG1 0.1257 7 C 1.5813 -1.5923 1.0947 C.3 1 LIG1 -0.0215 8 C 0.2228 -2.2448 1.4828 C.3 1 LIG1 -0.0493 9 C 1.4179 -1.2863 -1.5141 C.3 1 LIG1 -0.0332 10 C 0.4351 0.5145 0.0545 C.2 1 LIG1 0.2357 11 C 2.9285 0.1660 -0.1991 C.2 1 LIG1 0.2357 12 C 2.1913 -1.0043 2.3967 C.3 1 LIG1 -0.0610 13 C 0.3593 -3.6614 2.0684 C.3 1 LIG1 -0.0556 14 C 0.1934 -2.1616 -1.8334 C.3 1 LIG1 -0.0639 15 C 1.9863 2.3467 0.1353 C.2 1 LIG1 0.3122 16 C -0.9958 -4.2746 2.4383 C.3 1 LIG1 -0.0653 17 H 2.2370 -2.4064 0.7815 H 1 LIG1 0.0313 18 H -0.2977 -1.6066 2.1986 H 1 LIG1 0.0268 19 H -0.4544 -2.3079 0.6386 H 1 LIG1 0.0268 20 H 1.4641 -0.5224 -2.2930 H 1 LIG1 0.0277 21 H 2.2926 -1.9150 -1.6886 H 1 LIG1 0.0277 22 H 1.6641 -0.1036 2.7127 H 1 LIG1 0.0233 23 H 2.1381 -1.7126 3.2226 H 1 LIG1 0.0233 24 H 3.2468 -0.7542 2.2929 H 1 LIG1 0.0233 25 H 0.8554 -4.3085 1.3442 H 1 LIG1 0.0263 26 H 0.9940 -3.6489 2.9539 H 1 LIG1 0.0263 27 H 0.2072 -2.4476 -2.8852 H 1 LIG1 0.0230 28 H 0.2054 -3.0913 -1.2658 H 1 LIG1 0.0230 29 H -0.7524 -1.6512 -1.6594 H 1 LIG1 0.0230 30 H -0.0156 2.4586 0.3097 H 1 LIG1 0.1591 31 H 3.9360 1.9060 -0.1069 H 1 LIG1 0.1591 32 H -0.8699 -5.2779 2.8457 H 1 LIG1 0.0230 33 H -1.5085 -3.6726 3.1889 H 1 LIG1 0.0230 34 H -1.6460 -4.3492 1.5661 H 1 LIG1 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 12 1 16 7 17 1 17 8 13 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 16 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE PENTOBARBITAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.0115 -0.0172 -0.3357 O.2 1 LIG1 -0.2742 2 O 3.7220 0.2974 -0.0659 O.2 1 LIG1 -0.2742 3 O 1.0534 3.7887 0.6970 O.2 1 LIG1 -0.2520 4 N 0.0716 1.8328 0.1959 N.am 1 LIG1 -0.2390 5 N 2.3511 1.9852 0.3782 N.am 1 LIG1 -0.2390 6 C 1.3803 -0.3394 0.0476 C.3 1 LIG1 0.1257 7 C 1.3426 -1.2084 1.3785 C.3 1 LIG1 -0.0215 8 C 0.2873 -2.3501 1.4031 C.3 1 LIG1 -0.0493 9 C 1.6385 -1.2138 -1.2382 C.3 1 LIG1 -0.0332 10 C 0.0624 0.5120 -0.0577 C.2 1 LIG1 0.2357 11 C 2.5680 0.6840 0.1214 C.2 1 LIG1 0.2357 12 C 2.7102 -1.7832 1.8360 C.3 1 LIG1 -0.0610 13 C -0.1507 -2.7884 2.8136 C.3 1 LIG1 -0.0556 14 C 0.4773 -1.9547 -1.9323 C.3 1 LIG1 -0.0639 15 C 1.1532 2.5906 0.4472 C.2 1 LIG1 0.3122 16 C -1.2555 -3.8505 2.7769 C.3 1 LIG1 -0.0653 17 H 1.0430 -0.5175 2.1691 H 1 LIG1 0.0313 18 H -0.6210 -2.0577 0.8856 H 1 LIG1 0.0268 19 H 0.6723 -3.2137 0.8597 H 1 LIG1 0.0268 20 H 2.0993 -0.5983 -2.0134 H 1 LIG1 0.0277 21 H 2.3934 -1.9634 -1.0035 H 1 LIG1 0.0277 22 H 2.6184 -2.3956 2.7306 H 1 LIG1 0.0233 23 H 3.1668 -2.4095 1.0705 H 1 LIG1 0.0233 24 H 3.4212 -1.0021 2.1020 H 1 LIG1 0.0233 25 H 0.6914 -3.1883 3.3762 H 1 LIG1 0.0263 26 H -0.5108 -1.9226 3.3704 H 1 LIG1 0.0263 27 H -0.0802 -2.6021 -1.2600 H 1 LIG1 0.0230 28 H 0.8651 -2.5881 -2.7302 H 1 LIG1 0.0230 29 H -0.2228 -1.2638 -2.4012 H 1 LIG1 0.0230 30 H -0.8209 2.3041 0.1834 H 1 LIG1 0.1591 31 H 3.1655 2.5712 0.4888 H 1 LIG1 0.1591 32 H -1.5476 -4.1421 3.7859 H 1 LIG1 0.0230 33 H -2.1451 -3.4777 2.2685 H 1 LIG1 0.0230 34 H -0.9216 -4.7477 2.2549 H 1 LIG1 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 12 1 16 7 17 1 17 8 13 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 16 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE TETRAHYDROZOLINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0681 1.6981 0.1774 C.2 1 LIG1 0.2885 2 C 0.0260 0.1674 0.1090 C.3 1 LIG1 0.0869 3 C -0.1219 -0.3834 -1.3231 C.ar 1 LIG1 -0.0296 4 N 1.1395 2.4090 0.1292 N.2 1 LIG1 -0.0834 5 N -1.1286 2.3637 0.2640 N.pl3 1 LIG1 -0.2332 6 C 0.5682 -1.5610 -1.7249 C.ar 1 LIG1 -0.0434 7 C 1.1918 -0.4689 0.8971 C.3 1 LIG1 -0.0349 8 C 0.7160 3.7954 0.1962 C.3 1 LIG1 0.1671 9 C -0.9883 0.2406 -2.2557 C.ar 1 LIG1 -0.0575 10 C -0.8241 3.7701 0.2301 C.3 1 LIG1 0.1194 11 C 1.2490 -1.9821 0.6957 C.3 1 LIG1 -0.0480 12 C 1.4933 -2.3117 -0.7788 C.3 1 LIG1 -0.0274 13 C 0.4113 -2.0632 -3.0341 C.ar 1 LIG1 -0.0583 14 C -1.1412 -0.2684 -3.5585 C.ar 1 LIG1 -0.0615 15 C -0.4378 -1.4194 -3.9508 C.ar 1 LIG1 -0.0615 16 H -0.8876 -0.1483 0.6153 H 1 LIG1 0.0472 17 H -2.0718 2.0031 0.2723 H 1 LIG1 0.2912 18 H 2.1454 -0.0526 0.5682 H 1 LIG1 0.0277 19 H 1.1023 -0.2310 1.9579 H 1 LIG1 0.0277 20 H 1.1195 4.2709 1.0911 H 1 LIG1 0.0829 21 H 1.0811 4.3507 -0.6686 H 1 LIG1 0.0829 22 H -1.5540 1.1192 -1.9891 H 1 LIG1 0.0621 23 H -1.2552 4.2283 -0.6607 H 1 LIG1 0.0765 24 H -1.2205 4.2734 1.1126 H 1 LIG1 0.0765 25 H 2.0331 -2.4223 1.3123 H 1 LIG1 0.0269 26 H 0.3079 -2.4261 1.0227 H 1 LIG1 0.0269 27 H 1.3866 -3.3857 -0.9364 H 1 LIG1 0.0313 28 H 2.5199 -2.0578 -1.0455 H 1 LIG1 0.0313 29 H 0.9439 -2.9521 -3.3395 H 1 LIG1 0.0620 30 H -1.8018 0.2244 -4.2566 H 1 LIG1 0.0618 31 H -0.5536 -1.8115 -4.9504 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 2 7 1 6 2 16 1 7 3 6 ar 8 3 9 ar 9 4 8 1 10 5 10 1 11 5 17 1 12 6 13 ar 13 6 12 1 14 7 11 1 15 7 18 1 16 7 19 1 17 8 10 1 18 8 20 1 19 8 21 1 20 9 14 ar 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 15 ar 30 13 29 1 31 14 15 ar 32 14 30 1 33 15 31 1 @MOLECULE TETRAHYDROZOLINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6210 1.9167 -0.0834 C.2 1 LIG1 0.2885 2 C 1.1812 0.5513 -0.4936 C.3 1 LIG1 0.0869 3 C 0.4029 -0.1709 -1.6031 C.ar 1 LIG1 -0.0296 4 N -0.0317 2.1565 0.9991 N.2 1 LIG1 -0.0834 5 N 0.8084 2.9598 -0.9548 N.pl3 1 LIG1 -0.2332 6 C 0.8110 -1.4871 -1.9226 C.ar 1 LIG1 -0.0434 7 C 1.3773 -0.4064 0.7022 C.3 1 LIG1 -0.0349 8 C -0.3866 3.5631 0.9596 C.3 1 LIG1 0.1671 9 C -0.7002 0.3905 -2.2946 C.ar 1 LIG1 -0.0575 10 C 0.1149 4.0917 -0.3981 C.3 1 LIG1 0.1194 11 C 2.0264 -1.7550 0.3178 C.3 1 LIG1 -0.0480 12 C 1.9916 -2.0980 -1.1869 C.3 1 LIG1 -0.0274 13 C 0.1410 -2.2225 -2.9218 C.ar 1 LIG1 -0.0583 14 C -1.3682 -0.3475 -3.2907 C.ar 1 LIG1 -0.0615 15 C -0.9480 -1.6525 -3.6060 C.ar 1 LIG1 -0.0615 16 H 2.1722 0.7441 -0.9080 H 1 LIG1 0.0472 17 H 1.2316 2.9671 -1.8717 H 1 LIG1 0.2912 18 H 1.9677 0.0707 1.4859 H 1 LIG1 0.0277 19 H 0.4017 -0.6131 1.1457 H 1 LIG1 0.0277 20 H -1.4652 3.6913 1.0577 H 1 LIG1 0.0829 21 H 0.0877 4.0947 1.7856 H 1 LIG1 0.0829 22 H -1.0599 1.3842 -2.0770 H 1 LIG1 0.0621 23 H 0.7885 4.9413 -0.2815 H 1 LIG1 0.0765 24 H -0.7112 4.3831 -1.0476 H 1 LIG1 0.0765 25 H 3.0586 -1.7932 0.6676 H 1 LIG1 0.0269 26 H 1.5046 -2.5394 0.8673 H 1 LIG1 0.0269 27 H 2.0125 -3.1798 -1.3243 H 1 LIG1 0.0313 28 H 2.8944 -1.7128 -1.6623 H 1 LIG1 0.0313 29 H 0.4598 -3.2251 -3.1668 H 1 LIG1 0.0620 30 H -2.2073 0.0887 -3.8124 H 1 LIG1 0.0618 31 H -1.4618 -2.2166 -4.3704 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 2 7 1 6 2 16 1 7 3 6 ar 8 3 9 ar 9 4 8 1 10 5 10 1 11 5 17 1 12 6 13 ar 13 6 12 1 14 7 11 1 15 7 18 1 16 7 19 1 17 8 10 1 18 8 20 1 19 8 21 1 20 9 14 ar 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 15 ar 30 13 29 1 31 14 15 ar 32 14 30 1 33 15 31 1 @MOLECULE CYCLOSERINE 13 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0877 1.5107 0.2409 O.3 1 LIG1 -0.2778 2 O 1.5695 -1.5196 -0.5105 O.2 1 LIG1 -0.2719 3 N 0.1093 0.1176 0.1277 N.am 1 LIG1 -0.1932 4 N 2.3458 1.0633 -2.0601 N.3 1 LIG1 -0.3180 5 C 2.1797 0.8260 -0.6271 C.3 1 LIG1 0.1101 6 C 1.4268 1.9715 0.0703 C.3 1 LIG1 0.0969 7 C 1.2641 -0.3409 -0.3410 C.2 1 LIG1 0.2548 8 H 3.1576 0.6666 -0.1713 H 1 LIG1 0.0579 9 H 1.4473 2.9076 -0.4893 H 1 LIG1 0.0604 10 H 1.8590 2.1637 1.0534 H 1 LIG1 0.0604 11 H -0.7151 -0.3306 0.5003 H 1 LIG1 0.1825 12 H 2.8952 1.8912 -2.2407 H 1 LIG1 0.1190 13 H 2.8293 0.2966 -2.5062 H 1 LIG1 0.1190 @BOND 1 1 3 1 2 1 6 1 3 2 7 2 4 3 7 am 5 3 11 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 9 1 13 6 10 1 @MOLECULE CYCLOSERINE 13 13 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1092 1.4537 0.6183 O.3 1 LIG1 -0.2778 2 O 1.2485 -1.4076 -0.9403 O.2 1 LIG1 -0.2719 3 N 0.1172 0.0740 0.3853 N.am 1 LIG1 -0.1932 4 N 2.9841 0.8934 -1.4652 N.3 1 LIG1 -0.3180 5 C 1.5576 0.9973 -1.1619 C.3 1 LIG1 0.1101 6 C 1.2671 1.9839 -0.0213 C.3 1 LIG1 0.0969 7 C 0.9633 -0.2663 -0.5811 C.2 1 LIG1 0.2548 8 H 1.0018 1.2642 -2.0615 H 1 LIG1 0.0579 9 H 1.0891 2.9987 -0.3782 H 1 LIG1 0.0604 10 H 2.0871 2.0148 0.6989 H 1 LIG1 0.0604 11 H -0.3607 -0.4589 1.0974 H 1 LIG1 0.1825 12 H 3.3570 1.7651 -1.8128 H 1 LIG1 0.1190 13 H 3.1577 0.2018 -2.1810 H 1 LIG1 0.1190 @BOND 1 1 3 1 2 1 6 1 3 2 7 2 4 3 7 am 5 3 11 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 9 1 13 6 10 1 @MOLECULE PENTOBARBITAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4663 -1.1489 -0.1611 O.2 1 LIG1 -0.2742 2 O 3.4988 1.4665 -0.2863 O.2 1 LIG1 -0.2742 3 O -0.4419 3.1677 0.9257 O.2 1 LIG1 -0.2520 4 N -0.3826 0.9884 0.3898 N.am 1 LIG1 -0.2390 5 N 1.5319 2.2480 0.3816 N.am 1 LIG1 -0.2390 6 C 1.8003 -0.2481 -0.0092 C.3 1 LIG1 0.1257 7 C 2.3374 -1.0372 1.2623 C.3 1 LIG1 -0.0215 8 C 1.9893 -2.5520 1.3068 C.3 1 LIG1 -0.0493 9 C 2.3154 -0.8647 -1.3654 C.3 1 LIG1 -0.0332 10 C 0.2315 -0.1605 0.0550 C.2 1 LIG1 0.2357 11 C 2.3316 1.2283 0.0250 C.2 1 LIG1 0.2357 12 C 3.8509 -0.8641 1.5613 C.3 1 LIG1 -0.0610 13 C 1.9774 -3.1662 2.7196 C.3 1 LIG1 -0.0556 14 C 1.6017 -2.0754 -2.0008 C.3 1 LIG1 -0.0639 15 C 0.2065 2.1795 0.5930 C.2 1 LIG1 0.3122 16 C 1.5407 -4.6356 2.7124 C.3 1 LIG1 -0.0653 17 H 1.8236 -0.5947 2.1181 H 1 LIG1 0.0313 18 H 1.0052 -2.7420 0.8901 H 1 LIG1 0.0268 19 H 2.6884 -3.1049 0.6783 H 1 LIG1 0.0268 20 H 2.3280 -0.0927 -2.1374 H 1 LIG1 0.0277 21 H 3.3614 -1.1445 -1.2453 H 1 LIG1 0.0277 22 H 4.1685 -1.4520 2.4200 H 1 LIG1 0.0233 23 H 4.4714 -1.1730 0.7208 H 1 LIG1 0.0233 24 H 4.1100 0.1634 1.8130 H 1 LIG1 0.0233 25 H 2.9620 -3.1028 3.1801 H 1 LIG1 0.0263 26 H 1.3003 -2.5991 3.3593 H 1 LIG1 0.0263 27 H 2.1628 -2.4241 -2.8680 H 1 LIG1 0.0230 28 H 1.5103 -2.9218 -1.3247 H 1 LIG1 0.0230 29 H 0.6068 -1.8168 -2.3622 H 1 LIG1 0.0230 30 H -1.3870 0.9556 0.4851 H 1 LIG1 0.1591 31 H 1.9596 3.1592 0.4574 H 1 LIG1 0.1591 32 H 1.5397 -5.0454 3.7226 H 1 LIG1 0.0230 33 H 0.5341 -4.7466 2.3082 H 1 LIG1 0.0230 34 H 2.2144 -5.2433 2.1076 H 1 LIG1 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 12 1 16 7 17 1 17 8 13 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 16 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE PENTOBARBITAL 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.3428 -0.8035 0.3690 O.2 1 LIG1 -0.2742 2 O 4.0080 0.7958 -0.7794 O.2 1 LIG1 -0.2742 3 O 0.6775 3.5363 0.3842 O.2 1 LIG1 -0.2520 4 N 0.2322 1.3364 0.3775 N.am 1 LIG1 -0.2390 5 N 2.3140 2.1151 -0.1975 N.am 1 LIG1 -0.2390 6 C 1.9856 -0.4009 -0.1999 C.3 1 LIG1 0.1257 7 C 2.6745 -1.2854 0.9233 C.3 1 LIG1 -0.0215 8 C 1.8507 -2.4967 1.4489 C.3 1 LIG1 -0.0493 9 C 1.9836 -1.0971 -1.6091 C.3 1 LIG1 -0.0332 10 C 0.5377 0.0384 0.2046 C.2 1 LIG1 0.2357 11 C 2.8358 0.8959 -0.4169 C.2 1 LIG1 0.2357 12 C 3.1381 -0.4775 2.1665 C.3 1 LIG1 -0.0610 13 C 2.7161 -3.6837 1.9078 C.3 1 LIG1 -0.0556 14 C 1.2695 -2.4442 -1.8167 C.3 1 LIG1 -0.0639 15 C 1.0574 2.3835 0.1992 C.2 1 LIG1 0.3122 16 C 1.8744 -4.8586 2.4178 C.3 1 LIG1 -0.0653 17 H 3.5743 -1.6991 0.4651 H 1 LIG1 0.0313 18 H 1.2130 -2.1745 2.2735 H 1 LIG1 0.0268 19 H 1.1571 -2.8711 0.7046 H 1 LIG1 0.0268 20 H 1.5493 -0.4021 -2.3307 H 1 LIG1 0.0277 21 H 3.0106 -1.2441 -1.9477 H 1 LIG1 0.0277 22 H 2.3108 0.0726 2.6158 H 1 LIG1 0.0233 23 H 3.5478 -1.1267 2.9393 H 1 LIG1 0.0233 24 H 3.9277 0.2369 1.9351 H 1 LIG1 0.0233 25 H 3.3354 -4.0252 1.0776 H 1 LIG1 0.0263 26 H 3.4024 -3.3738 2.6952 H 1 LIG1 0.0263 27 H 1.2498 -2.6929 -2.8779 H 1 LIG1 0.0230 28 H 1.7984 -3.2591 -1.3237 H 1 LIG1 0.0230 29 H 0.2351 -2.4351 -1.4773 H 1 LIG1 0.0230 30 H -0.7146 1.5465 0.6573 H 1 LIG1 0.1591 31 H 2.9252 2.9053 -0.3421 H 1 LIG1 0.1591 32 H 2.5116 -5.6857 2.7315 H 1 LIG1 0.0230 33 H 1.2656 -4.5647 3.2732 H 1 LIG1 0.0230 34 H 1.2053 -5.2306 1.6413 H 1 LIG1 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 4 30 1 7 5 11 am 8 5 15 am 9 5 31 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 12 1 16 7 17 1 17 8 13 1 18 8 18 1 19 8 19 1 20 9 14 1 21 9 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 16 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE TETRAHYDROZOLINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0349 1.6923 -0.0180 C.2 1 LIG1 0.2885 2 C 0.2297 0.1824 0.1508 C.3 1 LIG1 0.0869 3 C 0.0040 -0.3535 1.5722 C.ar 1 LIG1 -0.0296 4 N 0.9821 2.5526 -0.1526 N.2 1 LIG1 -0.0834 5 N -1.2527 2.1657 0.0035 N.pl3 1 LIG1 -0.2332 6 C 0.2965 -1.7189 1.7985 C.ar 1 LIG1 -0.0434 7 C 1.5949 -0.3141 -0.3738 C.3 1 LIG1 -0.0349 8 C 0.3435 3.8517 -0.2538 C.3 1 LIG1 0.1671 9 C -0.4490 0.4384 2.6575 C.ar 1 LIG1 -0.0575 10 C -1.1658 3.6005 -0.0716 C.3 1 LIG1 0.1194 11 C 1.7706 -1.8473 -0.2941 C.3 1 LIG1 -0.0480 12 C 0.7830 -2.5760 0.6422 C.3 1 LIG1 -0.0274 13 C 0.1266 -2.2856 3.0784 C.ar 1 LIG1 -0.0583 14 C -0.6157 -0.1304 3.9348 C.ar 1 LIG1 -0.0615 15 C -0.3299 -1.4915 4.1461 C.ar 1 LIG1 -0.0615 16 H -0.5356 -0.2912 -0.4665 H 1 LIG1 0.0472 17 H -2.1196 1.6719 0.1600 H 1 LIG1 0.2912 18 H 1.7575 0.0174 -1.4004 H 1 LIG1 0.0277 19 H 2.3849 0.1497 0.2196 H 1 LIG1 0.0277 20 H 0.7248 4.5292 0.5112 H 1 LIG1 0.0829 21 H 0.5508 4.2989 -1.2269 H 1 LIG1 0.0829 22 H -0.6705 1.4879 2.5401 H 1 LIG1 0.0621 23 H -1.7472 3.9816 -0.9118 H 1 LIG1 0.0765 24 H -1.5411 4.0486 0.8491 H 1 LIG1 0.0765 25 H 1.7090 -2.2889 -1.2892 H 1 LIG1 0.0269 26 H 2.7872 -2.0443 0.0484 H 1 LIG1 0.0269 27 H 1.2297 -3.5005 1.0100 H 1 LIG1 0.0313 28 H -0.0995 -2.8692 0.0725 H 1 LIG1 0.0313 29 H 0.3455 -3.3301 3.2454 H 1 LIG1 0.0620 30 H -0.9616 0.4808 4.7554 H 1 LIG1 0.0618 31 H -0.4586 -1.9256 5.1266 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 2 7 1 6 2 16 1 7 3 6 ar 8 3 9 ar 9 4 8 1 10 5 10 1 11 5 17 1 12 6 13 ar 13 6 12 1 14 7 11 1 15 7 18 1 16 7 19 1 17 8 10 1 18 8 20 1 19 8 21 1 20 9 14 ar 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 15 ar 30 13 29 1 31 14 15 ar 32 14 30 1 33 15 31 1 @MOLECULE TETRAHYDROZOLINE 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5301 1.8762 0.3407 C.2 1 LIG1 0.2885 2 C 1.2908 0.6461 0.8481 C.3 1 LIG1 0.0869 3 C 0.5171 -0.1664 1.9051 C.ar 1 LIG1 -0.0296 4 N -0.2547 1.8890 -0.6788 N.2 1 LIG1 -0.0834 5 N 0.6700 3.0454 1.0451 N.pl3 1 LIG1 -0.2332 6 C 0.5773 -1.5879 1.9181 C.ar 1 LIG1 -0.0434 7 C 1.8262 -0.2121 -0.3189 C.3 1 LIG1 -0.0349 8 C -0.7777 3.2390 -0.7779 C.3 1 LIG1 0.1671 9 C -0.2293 0.4851 2.9191 C.ar 1 LIG1 -0.0575 10 C -0.1974 4.0108 0.4227 C.3 1 LIG1 0.1194 11 C 2.4396 -1.5200 0.1781 C.3 1 LIG1 -0.0480 12 C 1.3798 -2.3669 0.8867 C.3 1 LIG1 -0.0274 13 C -0.1231 -2.3186 2.9011 C.ar 1 LIG1 -0.0583 14 C -0.9226 -0.2511 3.8976 C.ar 1 LIG1 -0.0615 15 C -0.8736 -1.6550 3.8871 C.ar 1 LIG1 -0.0615 16 H 2.1699 1.0132 1.3801 H 1 LIG1 0.0472 17 H 1.1959 3.2367 1.8856 H 1 LIG1 0.2912 18 H 1.0184 -0.4637 -1.0081 H 1 LIG1 0.0277 19 H 2.5580 0.3539 -0.8967 H 1 LIG1 0.0277 20 H -0.4720 3.6945 -1.7207 H 1 LIG1 0.0829 21 H -1.8680 3.2315 -0.7506 H 1 LIG1 0.0829 22 H -0.2822 1.5612 2.9677 H 1 LIG1 0.0621 23 H -0.9777 4.3211 1.1186 H 1 LIG1 0.0765 24 H 0.3650 4.8905 0.1081 H 1 LIG1 0.0765 25 H 2.8733 -2.0802 -0.6507 H 1 LIG1 0.0269 26 H 3.2560 -1.2977 0.8664 H 1 LIG1 0.0269 27 H 1.8554 -3.2248 1.3634 H 1 LIG1 0.0313 28 H 0.6795 -2.7666 0.1523 H 1 LIG1 0.0313 29 H -0.0834 -3.3981 2.9028 H 1 LIG1 0.0620 30 H -1.4905 0.2634 4.6586 H 1 LIG1 0.0618 31 H -1.4052 -2.2219 4.6371 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 2 7 1 6 2 16 1 7 3 6 ar 8 3 9 ar 9 4 8 1 10 5 10 1 11 5 17 1 12 6 13 ar 13 6 12 1 14 7 11 1 15 7 18 1 16 7 19 1 17 8 10 1 18 8 20 1 19 8 21 1 20 9 14 ar 21 9 22 1 22 10 23 1 23 10 24 1 24 11 12 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 15 ar 30 13 29 1 31 14 15 ar 32 14 30 1 33 15 31 1 @MOLECULE CHLOROQUINE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -10.8137 0.1523 -3.5620 Cl 1 LIG1 -0.0835 2 N 1.1460 1.1831 0.4225 N.3 1 LIG1 -0.3028 3 N -5.1307 0.6852 0.1343 N.pl3 1 LIG1 -0.3407 4 N -6.7731 -2.5581 -2.0572 N.ar 1 LIG1 -0.2548 5 C -2.6291 0.5828 -0.0196 C.3 1 LIG1 -0.0337 6 C -1.3141 0.9590 0.6818 C.3 1 LIG1 -0.0385 7 C -3.8757 0.7188 0.8847 C.3 1 LIG1 0.0179 8 C -0.1111 0.9055 -0.2778 C.3 1 LIG1 -0.0011 9 C -3.8973 -0.1975 2.1242 C.3 1 LIG1 -0.0467 10 C 2.2717 0.6151 -0.3242 C.3 1 LIG1 -0.0040 11 C 1.3250 2.6299 0.5719 C.3 1 LIG1 -0.0040 12 C -5.6579 -0.4053 -0.5874 C.ar 1 LIG1 0.0380 13 C -6.8864 -0.2554 -1.2898 C.ar 1 LIG1 0.0213 14 C 2.4150 -0.8931 -0.0654 C.3 1 LIG1 -0.0524 15 C 2.2956 2.9617 1.7162 C.3 1 LIG1 -0.0524 16 C -5.0186 -1.6640 -0.6505 C.ar 1 LIG1 -0.0221 17 C -7.4080 -1.3674 -2.0156 C.ar 1 LIG1 0.0741 18 C -7.6005 0.9694 -1.2846 C.ar 1 LIG1 -0.0494 19 C -5.6123 -2.6981 -1.3923 C.ar 1 LIG1 0.0300 20 C -8.6259 -1.2171 -2.7115 C.ar 1 LIG1 -0.0173 21 C -8.8129 1.0961 -1.9858 C.ar 1 LIG1 -0.0426 22 C -9.3267 0.0016 -2.7003 C.ar 1 LIG1 0.0430 23 H -2.7538 1.2371 -0.8836 H 1 LIG1 0.0283 24 H -2.5363 -0.4243 -0.4205 H 1 LIG1 0.0283 25 H -1.1323 0.2752 1.5112 H 1 LIG1 0.0278 26 H -1.4179 1.9519 1.1180 H 1 LIG1 0.0278 27 H -3.8478 1.7364 1.2760 H 1 LIG1 0.0495 28 H -0.2419 1.5952 -1.1133 H 1 LIG1 0.0426 29 H -0.0873 -0.0931 -0.7122 H 1 LIG1 0.0426 30 H -5.6615 1.5435 0.1241 H 1 LIG1 0.1464 31 H -4.8084 -0.0439 2.7032 H 1 LIG1 0.0247 32 H -3.8395 -1.2553 1.8781 H 1 LIG1 0.0247 33 H -3.0618 0.0225 2.7881 H 1 LIG1 0.0247 34 H 2.1673 0.8215 -1.3906 H 1 LIG1 0.0424 35 H 3.2051 1.0833 -0.0148 H 1 LIG1 0.0424 36 H 1.6606 3.0733 -0.3670 H 1 LIG1 0.0424 37 H 0.3749 3.1069 0.8085 H 1 LIG1 0.0424 38 H 3.3040 -1.2813 -0.5625 H 1 LIG1 0.0242 39 H 2.5193 -1.0988 1.0004 H 1 LIG1 0.0242 40 H 1.5645 -1.4649 -0.4347 H 1 LIG1 0.0242 41 H 2.3527 4.0399 1.8656 H 1 LIG1 0.0242 42 H 1.9605 2.5180 2.6542 H 1 LIG1 0.0242 43 H 3.3081 2.6097 1.5222 H 1 LIG1 0.0242 44 H -4.0885 -1.8694 -0.1505 H 1 LIG1 0.0651 45 H -7.2357 1.8311 -0.7466 H 1 LIG1 0.0625 46 H -5.1400 -3.6675 -1.4530 H 1 LIG1 0.0830 47 H -9.0291 -2.0532 -3.2640 H 1 LIG1 0.0653 48 H -9.3482 2.0344 -1.9745 H 1 LIG1 0.0632 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 3 30 1 8 4 17 ar 9 4 19 ar 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 14 1 25 10 34 1 26 10 35 1 27 11 15 1 28 11 36 1 29 11 37 1 30 12 13 ar 31 12 16 ar 32 13 17 ar 33 13 18 ar 34 14 38 1 35 14 39 1 36 14 40 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 19 ar 41 16 44 1 42 17 20 ar 43 18 21 ar 44 18 45 1 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 22 ar 49 21 48 1 @MOLECULE CHLOROQUINE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -10.4153 -1.2135 -4.3853 Cl 1 LIG1 -0.0835 2 N 1.3272 0.7955 0.3313 N.3 1 LIG1 -0.3028 3 N -4.7935 0.0781 -0.7685 N.pl3 1 LIG1 -0.3407 4 N -8.3974 -1.9134 0.2399 N.ar 1 LIG1 -0.2548 5 C -2.4099 0.6061 -0.5871 C.3 1 LIG1 -0.0337 6 C -1.1617 0.6886 0.3071 C.3 1 LIG1 -0.0385 7 C -3.7217 0.3527 0.1823 C.3 1 LIG1 0.0179 8 C 0.1332 0.8226 -0.5156 C.3 1 LIG1 -0.0011 9 C -4.0994 1.5355 1.0944 C.3 1 LIG1 -0.0467 10 C 2.5117 0.5945 -0.5043 C.3 1 LIG1 -0.0040 11 C 1.4434 2.0204 1.1299 C.3 1 LIG1 -0.0040 12 C -5.9875 -0.5833 -0.4233 C.ar 1 LIG1 0.0380 13 C -7.0303 -0.7242 -1.3792 C.ar 1 LIG1 0.0213 14 C 3.7365 0.1946 0.3339 C.3 1 LIG1 -0.0524 15 C 1.3407 1.6733 2.6199 C.3 1 LIG1 -0.0524 16 C -6.1938 -1.1297 0.8638 C.ar 1 LIG1 -0.0221 17 C -8.2262 -1.4020 -0.9984 C.ar 1 LIG1 0.0741 18 C -6.9073 -0.2083 -2.6934 C.ar 1 LIG1 -0.0494 19 C -7.4077 -1.7793 1.1418 C.ar 1 LIG1 0.0300 20 C -9.2610 -1.5412 -1.9471 C.ar 1 LIG1 -0.0173 21 C -7.9524 -0.3591 -3.6224 C.ar 1 LIG1 -0.0426 22 C -9.1307 -1.0262 -3.2490 C.ar 1 LIG1 0.0430 23 H -2.4968 1.5183 -1.1792 H 1 LIG1 0.0283 24 H -2.2622 -0.2050 -1.3020 H 1 LIG1 0.0283 25 H -1.1030 -0.2062 0.9282 H 1 LIG1 0.0278 26 H -1.2594 1.5331 0.9877 H 1 LIG1 0.0278 27 H -3.5674 -0.5366 0.7930 H 1 LIG1 0.0495 28 H 0.1188 1.7296 -1.1222 H 1 LIG1 0.0426 29 H 0.1725 -0.0167 -1.2113 H 1 LIG1 0.0426 30 H -4.7026 0.4610 -1.6979 H 1 LIG1 0.1464 31 H -5.0474 1.3649 1.6043 H 1 LIG1 0.0247 32 H -3.3515 1.7003 1.8692 H 1 LIG1 0.0247 33 H -4.1972 2.4594 0.5234 H 1 LIG1 0.0247 34 H 2.3218 -0.2132 -1.2124 H 1 LIG1 0.0424 35 H 2.7178 1.4872 -1.0969 H 1 LIG1 0.0424 36 H 2.3893 2.5303 0.9442 H 1 LIG1 0.0424 37 H 0.6715 2.7443 0.8655 H 1 LIG1 0.0424 38 H 4.5860 -0.0256 -0.3126 H 1 LIG1 0.0242 39 H 4.0463 0.9846 1.0178 H 1 LIG1 0.0242 40 H 3.5323 -0.6988 0.9248 H 1 LIG1 0.0242 41 H 1.4257 2.5713 3.2317 H 1 LIG1 0.0242 42 H 0.3866 1.2013 2.8550 H 1 LIG1 0.0242 43 H 2.1353 0.9903 2.9217 H 1 LIG1 0.0242 44 H -5.4518 -1.0637 1.6439 H 1 LIG1 0.0651 45 H -6.0153 0.3093 -3.0119 H 1 LIG1 0.0625 46 H -7.5893 -2.2037 2.1183 H 1 LIG1 0.0830 47 H -10.1711 -2.0526 -1.6698 H 1 LIG1 0.0653 48 H -7.8485 0.0379 -4.6217 H 1 LIG1 0.0632 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 3 30 1 8 4 17 ar 9 4 19 ar 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 31 1 22 9 32 1 23 9 33 1 24 10 14 1 25 10 34 1 26 10 35 1 27 11 15 1 28 11 36 1 29 11 37 1 30 12 13 ar 31 12 16 ar 32 13 17 ar 33 13 18 ar 34 14 38 1 35 14 39 1 36 14 40 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 19 ar 41 16 44 1 42 17 20 ar 43 18 21 ar 44 18 45 1 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 22 ar 49 21 48 1 @MOLECULE MEPHENYTOIN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.0045 -1.2096 0.6184 O.2 1 LIG1 -0.2724 2 O 2.1798 3.2039 -0.4115 O.2 1 LIG1 -0.2522 3 N 0.4322 1.7742 -0.0997 N.am 1 LIG1 -0.2811 4 N 2.4388 0.9691 0.0563 N.am 1 LIG1 -0.2271 5 C 0.1774 0.3611 0.1443 C.3 1 LIG1 0.1376 6 C -0.6348 0.2292 1.4617 C.3 1 LIG1 -0.0216 7 C 1.6403 -0.0772 0.2990 C.2 1 LIG1 0.2508 8 C -0.5081 -0.3175 -1.0619 C.ar 1 LIG1 -0.0153 9 C 1.7308 2.0829 -0.1795 C.2 1 LIG1 0.3094 10 C -1.0196 -1.1934 1.9026 C.3 1 LIG1 -0.0626 11 C -1.2612 0.4484 -1.9869 C.ar 1 LIG1 -0.0561 12 C -0.4325 -1.7188 -1.2628 C.ar 1 LIG1 -0.0561 13 C 3.8993 0.9155 0.1037 C.3 1 LIG1 0.0124 14 C -1.8975 -0.1620 -3.0849 C.ar 1 LIG1 -0.0614 15 C -1.0687 -2.3301 -2.3600 C.ar 1 LIG1 -0.0614 16 C -1.7997 -1.5518 -3.2747 C.ar 1 LIG1 -0.0617 17 H -0.0792 0.6975 2.2759 H 1 LIG1 0.0291 18 H -1.5534 0.8097 1.3663 H 1 LIG1 0.0291 19 H -0.3110 2.4445 -0.2300 H 1 LIG1 0.1516 20 H -1.5354 -1.1666 2.8625 H 1 LIG1 0.0231 21 H -1.6950 -1.6670 1.1907 H 1 LIG1 0.0231 22 H -0.1464 -1.8339 2.0220 H 1 LIG1 0.0231 23 H -1.3678 1.5160 -1.8682 H 1 LIG1 0.0621 24 H 0.1084 -2.3474 -0.5721 H 1 LIG1 0.0621 25 H 4.2735 -0.0530 -0.2314 H 1 LIG1 0.0434 26 H 4.3515 1.6755 -0.5353 H 1 LIG1 0.0434 27 H 4.2478 1.0794 1.1238 H 1 LIG1 0.0434 28 H -2.4646 0.4381 -3.7812 H 1 LIG1 0.0618 29 H -0.9980 -3.3991 -2.4971 H 1 LIG1 0.0618 30 H -2.2888 -2.0202 -4.1160 H 1 LIG1 0.0618 @BOND 1 1 7 2 2 2 9 2 3 3 5 1 4 3 9 am 5 3 19 1 6 4 7 am 7 4 9 am 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 10 1 13 6 17 1 14 6 18 1 15 8 11 ar 16 8 12 ar 17 10 20 1 18 10 21 1 19 10 22 1 20 11 14 ar 21 11 23 1 22 12 15 ar 23 12 24 1 24 13 25 1 25 13 26 1 26 13 27 1 27 14 16 ar 28 14 28 1 29 15 16 ar 30 15 29 1 31 16 30 1 @MOLECULE MEPHENYTOIN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7127 2.1564 -0.2345 O.2 1 LIG1 -0.2724 2 O 3.3805 -1.4529 0.4634 O.2 1 LIG1 -0.2522 3 N 1.1146 -1.2200 0.3649 N.am 1 LIG1 -0.2811 4 N 2.3327 0.5489 0.0403 N.am 1 LIG1 -0.2271 5 C 0.1187 -0.1927 0.0955 C.3 1 LIG1 0.1376 6 C -0.8469 -0.0323 1.3029 C.3 1 LIG1 -0.0216 7 C 1.0734 0.9914 -0.0611 C.2 1 LIG1 0.2508 8 C -0.6488 -0.4192 -1.2208 C.ar 1 LIG1 -0.0153 9 C 2.3727 -0.7680 0.2982 C.2 1 LIG1 0.3094 10 C -0.1866 0.1237 2.6863 C.3 1 LIG1 -0.0626 11 C -1.6130 0.5255 -1.6486 C.ar 1 LIG1 -0.0561 12 C -0.4267 -1.5650 -2.0256 C.ar 1 LIG1 -0.0561 13 C 3.5141 1.4040 -0.0620 C.3 1 LIG1 0.0124 14 C -2.3304 0.3365 -2.8452 C.ar 1 LIG1 -0.0614 15 C -1.1445 -1.7543 -3.2224 C.ar 1 LIG1 -0.0614 16 C -2.0966 -0.8043 -3.6338 C.ar 1 LIG1 -0.0617 17 H -1.5018 0.8247 1.1437 H 1 LIG1 0.0291 18 H -1.5052 -0.9011 1.3393 H 1 LIG1 0.0291 19 H 0.8692 -2.1801 0.5566 H 1 LIG1 0.1516 20 H -0.9459 0.2297 3.4613 H 1 LIG1 0.0231 21 H 0.4209 -0.7437 2.9448 H 1 LIG1 0.0231 22 H 0.4501 1.0074 2.7329 H 1 LIG1 0.0231 23 H -1.8065 1.4112 -1.0618 H 1 LIG1 0.0621 24 H 0.2942 -2.3172 -1.7436 H 1 LIG1 0.0621 25 H 3.7716 1.8064 0.9182 H 1 LIG1 0.0434 26 H 4.3767 0.8531 -0.4399 H 1 LIG1 0.0434 27 H 3.3438 2.2425 -0.7389 H 1 LIG1 0.0434 28 H -3.0602 1.0686 -3.1581 H 1 LIG1 0.0618 29 H -0.9638 -2.6316 -3.8260 H 1 LIG1 0.0618 30 H -2.6463 -0.9503 -4.5520 H 1 LIG1 0.0618 @BOND 1 1 7 2 2 2 9 2 3 3 5 1 4 3 9 am 5 3 19 1 6 4 7 am 7 4 9 am 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 10 1 13 6 17 1 14 6 18 1 15 8 11 ar 16 8 12 ar 17 10 20 1 18 10 21 1 19 10 22 1 20 11 14 ar 21 11 23 1 22 12 15 ar 23 12 24 1 24 13 25 1 25 13 26 1 26 13 27 1 27 14 16 ar 28 14 28 1 29 15 16 ar 30 15 29 1 31 16 30 1 @MOLECULE METHADONE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -4.3982 -1.4374 -1.1165 O.2 1 LIG1 -0.2961 2 N -2.4191 -0.9755 2.9840 N.3 1 LIG1 -0.3056 3 C -2.3607 -0.1034 -0.9059 C.3 1 LIG1 0.0800 4 C -2.6689 -0.0982 0.6415 C.3 1 LIG1 -0.0171 5 C -2.1308 -1.2523 1.5577 C.3 1 LIG1 0.0085 6 C -2.4601 1.3405 -1.4681 C.ar 1 LIG1 -0.0297 7 C -0.9282 -0.6741 -1.0916 C.ar 1 LIG1 -0.0297 8 C -3.4511 -0.8957 -1.6880 C.2 1 LIG1 0.1478 9 C -2.7180 -2.6276 1.1586 C.3 1 LIG1 -0.0494 10 C -3.3631 -0.9301 -3.2227 C.3 1 LIG1 0.0042 11 C -1.6419 1.7702 -2.5458 C.ar 1 LIG1 -0.0573 12 C -0.6589 -1.9404 -1.6756 C.ar 1 LIG1 -0.0573 13 C -3.4161 2.2569 -0.9589 C.ar 1 LIG1 -0.0573 14 C 0.1718 0.0775 -0.6067 C.ar 1 LIG1 -0.0573 15 C -1.9286 -2.0305 3.8713 C.3 1 LIG1 -0.0128 16 C -1.8033 0.2639 3.4588 C.3 1 LIG1 -0.0128 17 C -4.0638 -2.1470 -3.8450 C.3 1 LIG1 -0.0585 18 C -1.7504 3.0727 -3.0689 C.ar 1 LIG1 -0.0615 19 C 0.6605 -2.4185 -1.7923 C.ar 1 LIG1 -0.0615 20 C -3.5256 3.5599 -1.4813 C.ar 1 LIG1 -0.0615 21 C 1.4910 -0.3992 -0.7231 C.ar 1 LIG1 -0.0615 22 C -2.6897 3.9713 -2.5340 C.ar 1 LIG1 -0.0617 23 C 1.7372 -1.6479 -1.3197 C.ar 1 LIG1 -0.0617 24 H -3.7329 0.0418 0.8370 H 1 LIG1 0.0296 25 H -2.1964 0.8159 0.9927 H 1 LIG1 0.0296 26 H -1.0467 -1.3104 1.4572 H 1 LIG1 0.0460 27 H -3.7904 -2.6744 1.3508 H 1 LIG1 0.0245 28 H -2.5617 -2.8467 0.1061 H 1 LIG1 0.0245 29 H -2.2418 -3.4552 1.6822 H 1 LIG1 0.0245 30 H -3.8130 -0.0164 -3.6113 H 1 LIG1 0.0339 31 H -2.3182 -0.9147 -3.5300 H 1 LIG1 0.0339 32 H -0.9216 1.1020 -2.9937 H 1 LIG1 0.0621 33 H -1.4510 -2.5776 -2.0371 H 1 LIG1 0.0621 34 H -4.0887 1.9749 -0.1638 H 1 LIG1 0.0621 35 H 0.0051 1.0362 -0.1377 H 1 LIG1 0.0621 36 H -2.0676 -1.7576 4.9182 H 1 LIG1 0.0391 37 H -2.4766 -2.9617 3.7353 H 1 LIG1 0.0391 38 H -0.8667 -2.2224 3.7108 H 1 LIG1 0.0391 39 H -1.9220 0.3719 4.5377 H 1 LIG1 0.0391 40 H -0.7361 0.2892 3.2337 H 1 LIG1 0.0391 41 H -2.2746 1.1448 3.0262 H 1 LIG1 0.0391 42 H -3.9396 -2.1484 -4.9278 H 1 LIG1 0.0234 43 H -3.6499 -3.0812 -3.4637 H 1 LIG1 0.0234 44 H -5.1344 -2.1416 -3.6373 H 1 LIG1 0.0234 45 H -1.1144 3.3803 -3.8858 H 1 LIG1 0.0618 46 H 0.8455 -3.3830 -2.2418 H 1 LIG1 0.0618 47 H -4.2571 4.2432 -1.0758 H 1 LIG1 0.0618 48 H 2.3138 0.1934 -0.3511 H 1 LIG1 0.0618 49 H -2.7750 4.9702 -2.9359 H 1 LIG1 0.0618 50 H 2.7485 -2.0166 -1.4086 H 1 LIG1 0.0618 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 9 1 13 5 26 1 14 6 11 ar 15 6 13 ar 16 7 12 ar 17 7 14 ar 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 ar 26 11 32 1 27 12 19 ar 28 12 33 1 29 13 20 ar 30 13 34 1 31 14 21 ar 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 23 ar 49 21 48 1 50 22 49 1 51 23 50 1 @MOLECULE METHADONE 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -4.8329 -0.9131 -1.2868 O.2 1 LIG1 -0.2961 2 N -1.6274 -1.3435 2.0930 N.3 1 LIG1 -0.3056 3 C -2.6415 0.0681 -0.8226 C.3 1 LIG1 0.0800 4 C -3.1290 0.1754 0.6818 C.3 1 LIG1 -0.0171 5 C -3.0135 -1.0197 1.6940 C.3 1 LIG1 0.0085 6 C -2.5119 1.4886 -1.4433 C.ar 1 LIG1 -0.0297 7 C -1.2767 -0.6725 -0.8433 C.ar 1 LIG1 -0.0297 8 C -3.7155 -0.6259 -1.7155 C.2 1 LIG1 0.1478 9 C -3.8408 -2.2517 1.2633 C.3 1 LIG1 -0.0494 10 C -3.3947 -0.8586 -3.2015 C.3 1 LIG1 0.0042 11 C -1.6194 1.7371 -2.5199 C.ar 1 LIG1 -0.0573 12 C -1.1497 -2.0451 -1.1860 C.ar 1 LIG1 -0.0573 13 C -3.3197 2.5682 -0.9995 C.ar 1 LIG1 -0.0573 14 C -0.1054 0.0168 -0.4384 C.ar 1 LIG1 -0.0573 15 C -1.5140 -2.5506 2.9080 C.3 1 LIG1 -0.0128 16 C -1.0162 -0.2622 2.8641 C.3 1 LIG1 -0.0128 17 C -4.1599 -2.0444 -3.8076 C.3 1 LIG1 -0.0585 18 C -1.5125 3.0137 -3.1033 C.ar 1 LIG1 -0.0615 19 C 0.1024 -2.6883 -1.1559 C.ar 1 LIG1 -0.0615 20 C -3.2141 3.8460 -1.5821 C.ar 1 LIG1 -0.0615 21 C 1.1472 -0.6246 -0.4082 C.ar 1 LIG1 -0.0615 22 C -2.3073 4.0722 -2.6317 C.ar 1 LIG1 -0.0617 23 C 1.2531 -1.9784 -0.7709 C.ar 1 LIG1 -0.0617 24 H -4.1743 0.4845 0.7012 H 1 LIG1 0.0296 25 H -2.6159 1.0236 1.1300 H 1 LIG1 0.0296 26 H -3.4982 -0.6741 2.6087 H 1 LIG1 0.0460 27 H -3.9483 -2.9807 2.0659 H 1 LIG1 0.0245 28 H -3.4063 -2.7611 0.4049 H 1 LIG1 0.0245 29 H -4.8584 -1.9608 1.0064 H 1 LIG1 0.0245 30 H -3.6437 0.0497 -3.7503 H 1 LIG1 0.0339 31 H -2.3247 -1.0137 -3.3311 H 1 LIG1 0.0339 32 H -1.0038 0.9440 -2.9176 H 1 LIG1 0.0621 33 H -2.0072 -2.6357 -1.4691 H 1 LIG1 0.0621 34 H -4.0435 2.4427 -0.2101 H 1 LIG1 0.0621 35 H -0.1636 1.0523 -0.1369 H 1 LIG1 0.0621 36 H -0.4835 -2.7057 3.2299 H 1 LIG1 0.0391 37 H -2.1425 -2.4899 3.7976 H 1 LIG1 0.0391 38 H -1.7928 -3.4387 2.3414 H 1 LIG1 0.0391 39 H -1.5923 -0.0406 3.7636 H 1 LIG1 0.0391 40 H -0.0055 -0.5341 3.1710 H 1 LIG1 0.0391 41 H -0.9188 0.6536 2.2848 H 1 LIG1 0.0391 42 H -3.8705 -2.1958 -4.8475 H 1 LIG1 0.0234 43 H -3.9503 -2.9689 -3.2684 H 1 LIG1 0.0234 44 H -5.2375 -1.8780 -3.7879 H 1 LIG1 0.0234 45 H -0.8219 3.1786 -3.9173 H 1 LIG1 0.0618 46 H 0.1778 -3.7321 -1.4228 H 1 LIG1 0.0618 47 H -3.8359 4.6536 -1.2247 H 1 LIG1 0.0618 48 H 2.0258 -0.0779 -0.0993 H 1 LIG1 0.0618 49 H -2.2281 5.0520 -3.0793 H 1 LIG1 0.0618 50 H 2.2126 -2.4735 -0.7450 H 1 LIG1 0.0618 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 9 1 13 5 26 1 14 6 11 ar 15 6 13 ar 16 7 12 ar 17 7 14 ar 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 ar 26 11 32 1 27 12 19 ar 28 12 33 1 29 13 20 ar 30 13 34 1 31 14 21 ar 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 ar 43 18 45 1 44 19 23 ar 45 19 46 1 46 20 22 ar 47 20 47 1 48 21 23 ar 49 21 48 1 50 22 49 1 51 23 50 1 @MOLECULE DOXYLAMINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.7790 1.0254 -0.6856 C.3 1 LIG1 0.1332 2 C -0.5206 -0.4870 -0.5900 C.ar 1 LIG1 0.0771 3 N 0.1075 -0.9216 0.5304 N.ar 1 LIG1 -0.2566 4 C 0.5424 1.7785 -0.4206 C.ar 1 LIG1 -0.0103 5 O -1.3306 1.3267 -1.9811 O.3 1 LIG1 -0.3616 6 N -1.8818 5.0221 -2.6512 N.3 1 LIG1 -0.3062 7 C -1.1434 2.6021 -2.6035 C.3 1 LIG1 0.0620 8 C -1.9033 1.3449 0.3313 C.3 1 LIG1 -0.0259 9 C 0.3550 -2.2414 0.6621 C.ar 1 LIG1 0.0280 10 C -1.8462 3.7731 -1.8923 C.3 1 LIG1 0.0218 11 C -0.9291 -1.3740 -1.6145 C.ar 1 LIG1 -0.0372 12 C 0.6710 2.7464 0.6057 C.ar 1 LIG1 -0.0555 13 C 1.6734 1.4869 -1.2199 C.ar 1 LIG1 -0.0555 14 C -2.7619 5.9891 -2.0099 C.3 1 LIG1 -0.0130 15 C -0.5525 5.5948 -2.8326 C.3 1 LIG1 -0.0130 16 C -0.0104 -3.1954 -0.3060 C.ar 1 LIG1 -0.0436 17 C 2.8970 2.1507 -1.0103 C.ar 1 LIG1 -0.0614 18 C -0.6671 -2.7492 -1.4673 C.ar 1 LIG1 -0.0585 19 C 1.8950 3.4111 0.8151 C.ar 1 LIG1 -0.0614 20 C 3.0082 3.1151 0.0075 C.ar 1 LIG1 -0.0617 21 H -0.0858 2.8056 -2.7600 H 1 LIG1 0.0573 22 H -1.5672 2.5099 -3.6038 H 1 LIG1 0.0573 23 H -2.1877 2.3936 0.3511 H 1 LIG1 0.0265 24 H -2.8049 0.7779 0.0970 H 1 LIG1 0.0265 25 H -1.6124 1.0756 1.3474 H 1 LIG1 0.0265 26 H 0.8592 -2.5462 1.5672 H 1 LIG1 0.0829 27 H -2.8706 3.4618 -1.6835 H 1 LIG1 0.0449 28 H -1.3760 3.9587 -0.9272 H 1 LIG1 0.0449 29 H -1.4345 -1.0207 -2.5008 H 1 LIG1 0.0636 30 H -0.1590 3.0002 1.2464 H 1 LIG1 0.0621 31 H 1.6008 0.7504 -2.0070 H 1 LIG1 0.0621 32 H -2.8235 6.9062 -2.5968 H 1 LIG1 0.0391 33 H -3.7729 5.5913 -1.9159 H 1 LIG1 0.0391 34 H -2.4042 6.2474 -1.0122 H 1 LIG1 0.0391 35 H -0.6095 6.5359 -3.3805 H 1 LIG1 0.0391 36 H -0.0726 5.7913 -1.8727 H 1 LIG1 0.0391 37 H 0.0918 4.9296 -3.4067 H 1 LIG1 0.0391 38 H 0.2068 -4.2431 -0.1597 H 1 LIG1 0.0633 39 H 3.7500 1.9194 -1.6311 H 1 LIG1 0.0618 40 H -0.9657 -3.4500 -2.2329 H 1 LIG1 0.0619 41 H 1.9795 4.1495 1.5988 H 1 LIG1 0.0618 42 H 3.9462 3.6255 0.1698 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 8 1 5 2 3 ar 6 2 11 ar 7 3 9 ar 8 4 12 ar 9 4 13 ar 10 5 7 1 11 6 10 1 12 6 14 1 13 6 15 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 16 ar 21 9 26 1 22 10 27 1 23 10 28 1 24 11 18 ar 25 11 29 1 26 12 19 ar 27 12 30 1 28 13 17 ar 29 13 31 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 ar 37 16 38 1 38 17 20 ar 39 17 39 1 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 @MOLECULE DOXYLAMINE 42 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4053 2.1025 -0.7935 C.3 1 LIG1 0.1332 2 C -0.2836 0.8667 -1.4114 C.ar 1 LIG1 0.0771 3 N -0.9703 1.0508 -2.5652 N.ar 1 LIG1 -0.2566 4 C 1.7749 1.6885 -0.2292 C.ar 1 LIG1 -0.0103 5 O -0.3730 2.7048 0.2565 O.3 1 LIG1 -0.3616 6 N -3.9078 3.7577 -0.5955 N.3 1 LIG1 -0.3062 7 C -1.8018 2.6471 0.2591 C.3 1 LIG1 0.0620 8 C 0.6843 3.2202 -1.8315 C.3 1 LIG1 -0.0259 9 C -1.6242 0.0014 -3.1053 C.ar 1 LIG1 0.0280 10 C -2.4676 3.5784 -0.7712 C.3 1 LIG1 0.0218 11 C -0.2598 -0.3830 -0.7467 C.ar 1 LIG1 -0.0372 12 C 2.1118 1.9209 1.1262 C.ar 1 LIG1 -0.0555 13 C 2.7296 1.0637 -1.0674 C.ar 1 LIG1 -0.0555 14 C -4.4021 4.8251 -1.4540 C.3 1 LIG1 -0.0130 15 C -4.6491 2.5265 -0.8460 C.3 1 LIG1 -0.0130 16 C -1.6410 -1.2798 -2.5231 C.ar 1 LIG1 -0.0436 17 C 3.9872 0.6785 -0.5649 C.ar 1 LIG1 -0.0614 18 C -0.9444 -1.4728 -1.3165 C.ar 1 LIG1 -0.0585 19 C 3.3700 1.5358 1.6286 C.ar 1 LIG1 -0.0614 20 C 4.3084 0.9145 0.7843 C.ar 1 LIG1 -0.0617 21 H -2.1578 1.6213 0.1744 H 1 LIG1 0.0573 22 H -2.1080 2.9743 1.2530 H 1 LIG1 0.0573 23 H 1.3116 2.8661 -2.6498 H 1 LIG1 0.0265 24 H -0.2192 3.6199 -2.2851 H 1 LIG1 0.0265 25 H 1.2011 4.0598 -1.3656 H 1 LIG1 0.0265 26 H -2.1528 0.1899 -4.0279 H 1 LIG1 0.0829 27 H -1.9809 4.5516 -0.6946 H 1 LIG1 0.0449 28 H -2.2778 3.2202 -1.7816 H 1 LIG1 0.0449 29 H 0.2658 -0.5071 0.1886 H 1 LIG1 0.0636 30 H 1.4141 2.3954 1.7999 H 1 LIG1 0.0621 31 H 2.4980 0.8713 -2.1049 H 1 LIG1 0.0621 32 H -5.4683 4.9889 -1.2942 H 1 LIG1 0.0391 33 H -3.8902 5.7639 -1.2399 H 1 LIG1 0.0391 34 H -4.2488 4.5871 -2.5076 H 1 LIG1 0.0391 35 H -5.7209 2.6912 -0.7304 H 1 LIG1 0.0391 36 H -4.4709 2.1572 -1.8570 H 1 LIG1 0.0391 37 H -4.3680 1.7436 -0.1423 H 1 LIG1 0.0391 38 H -2.1794 -2.0919 -2.9886 H 1 LIG1 0.0633 39 H 4.7052 0.2010 -1.2153 H 1 LIG1 0.0618 40 H -0.9401 -2.4382 -0.8324 H 1 LIG1 0.0619 41 H 3.6150 1.7180 2.6647 H 1 LIG1 0.0618 42 H 5.2728 0.6194 1.1709 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 8 1 5 2 3 ar 6 2 11 ar 7 3 9 ar 8 4 12 ar 9 4 13 ar 10 5 7 1 11 6 10 1 12 6 14 1 13 6 15 1 14 7 10 1 15 7 21 1 16 7 22 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 16 ar 21 9 26 1 22 10 27 1 23 10 28 1 24 11 18 ar 25 11 29 1 26 12 19 ar 27 12 30 1 28 13 17 ar 29 13 31 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 ar 37 16 38 1 38 17 20 ar 39 17 39 1 40 18 40 1 41 19 20 ar 42 19 41 1 43 20 42 1 @MOLECULE EPINEPHRINE 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.4081 1.1769 0.7922 O.3 1 LIG1 -0.3859 2 O 3.2482 -2.8015 -2.4485 O.3 1 LIG1 -0.5033 3 O 1.6825 -2.1008 -4.6362 O.3 1 LIG1 -0.5033 4 N -0.8965 -0.4552 1.0054 N.3 1 LIG1 -0.3162 5 C 1.1585 0.7515 0.2898 C.3 1 LIG1 0.0927 6 C 1.3040 -0.0080 -1.0221 C.ar 1 LIG1 -0.0143 7 C 0.4658 -0.0834 1.3833 C.3 1 LIG1 0.0258 8 C 2.2262 -1.0716 -1.1347 C.ar 1 LIG1 -0.0109 9 C 0.5107 0.3427 -2.1358 C.ar 1 LIG1 -0.0524 10 C 2.3547 -1.7753 -2.3480 C.ar 1 LIG1 0.1586 11 C 0.6385 -0.3605 -3.3495 C.ar 1 LIG1 -0.0162 12 C 1.5605 -1.4202 -3.4579 C.ar 1 LIG1 0.1582 13 C -1.5859 -1.2290 2.0304 C.3 1 LIG1 -0.0157 14 H 0.5719 1.6537 0.1103 H 1 LIG1 0.0656 15 H 1.0529 -0.9787 1.5924 H 1 LIG1 0.0453 16 H 0.4405 0.4925 2.3095 H 1 LIG1 0.0453 17 H 2.8358 -1.3504 -0.2875 H 1 LIG1 0.0659 18 H -0.2020 1.1512 -2.0632 H 1 LIG1 0.0622 19 H -1.4298 0.3829 0.7961 H 1 LIG1 0.1217 20 H 0.0254 -0.0833 -4.1944 H 1 LIG1 0.0655 21 H 2.8053 1.7518 0.1559 H 1 LIG1 0.2103 22 H -2.5890 -1.4983 1.6995 H 1 LIG1 0.0388 23 H -1.0493 -2.1519 2.2526 H 1 LIG1 0.0388 24 H -1.6805 -0.6600 2.9558 H 1 LIG1 0.0388 25 H 3.2321 -3.1879 -3.3116 H 1 LIG1 0.2923 26 H 1.1020 -1.7823 -5.3103 H 1 LIG1 0.2923 @BOND 1 1 21 1 2 1 5 1 3 2 10 1 4 2 25 1 5 3 12 1 6 3 26 1 7 4 7 1 8 4 13 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 14 1 13 6 8 ar 14 6 9 ar 15 7 15 1 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 9 18 1 21 10 12 ar 22 11 12 ar 23 11 20 1 24 13 22 1 25 13 23 1 26 13 24 1 @MOLECULE EPINEPHRINE 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6345 1.6628 -0.1193 O.3 1 LIG1 -0.3859 2 O -0.4124 -2.3136 -3.4639 O.3 1 LIG1 -0.5033 3 O 2.2235 -2.1831 -4.3378 O.3 1 LIG1 -0.5033 4 N 1.4838 -0.6537 1.8220 N.3 1 LIG1 -0.3162 5 C 0.5399 0.9269 0.1531 C.3 1 LIG1 0.0927 6 C 0.9829 0.1009 -1.0472 C.ar 1 LIG1 -0.0143 7 C 0.2815 0.0623 1.4007 C.3 1 LIG1 0.0258 8 C 0.0652 -0.7378 -1.7171 C.ar 1 LIG1 -0.0109 9 C 2.3204 0.1620 -1.4941 C.ar 1 LIG1 -0.0524 10 C 0.4804 -1.5054 -2.8227 C.ar 1 LIG1 0.1586 11 C 2.7364 -0.6051 -2.5997 C.ar 1 LIG1 -0.0162 12 C 1.8175 -1.4397 -3.2660 C.ar 1 LIG1 0.1582 13 C 1.2640 -1.5155 2.9768 C.3 1 LIG1 -0.0157 14 H 1.3184 1.6551 0.3857 H 1 LIG1 0.0656 15 H -0.0696 0.6968 2.2157 H 1 LIG1 0.0453 16 H -0.5208 -0.6473 1.1933 H 1 LIG1 0.0453 17 H -0.9602 -0.7944 -1.3814 H 1 LIG1 0.0659 18 H 3.0343 0.7961 -0.9887 H 1 LIG1 0.0622 19 H 1.8305 -1.2084 1.0451 H 1 LIG1 0.1217 20 H 3.7627 -0.5500 -2.9321 H 1 LIG1 0.0655 21 H -0.4546 2.2593 -0.8299 H 1 LIG1 0.2103 22 H 2.1885 -2.0164 3.2647 H 1 LIG1 0.0388 23 H 0.9150 -0.9406 3.8352 H 1 LIG1 0.0388 24 H 0.5218 -2.2839 2.7582 H 1 LIG1 0.0388 25 H -0.0064 -2.7705 -4.1856 H 1 LIG1 0.2923 26 H 3.1367 -2.0626 -4.5488 H 1 LIG1 0.2923 @BOND 1 1 21 1 2 1 5 1 3 2 10 1 4 2 25 1 5 3 12 1 6 3 26 1 7 4 7 1 8 4 13 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 14 1 13 6 8 ar 14 6 9 ar 15 7 15 1 16 7 16 1 17 8 10 ar 18 8 17 1 19 9 11 ar 20 9 18 1 21 10 12 ar 22 11 12 ar 23 11 20 1 24 13 22 1 25 13 23 1 26 13 24 1 @MOLECULE BETHANECHOL 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1384 1.5362 0.1544 C.2 1 LIG1 0.3981 2 N 0.8411 -1.7209 -2.2803 N.4 1 LIG1 0.2395 3 O 0.1062 0.2141 0.2033 O.3 1 LIG1 -0.4422 4 O 0.6596 2.3965 -0.2129 O.2 1 LIG1 -0.2267 5 N -1.4292 1.7617 0.5772 N.am 1 LIG1 -0.2950 6 C 1.1829 -1.7026 -0.8215 C.3 1 LIG1 0.0069 7 C 1.3776 -0.3073 -0.1747 C.3 1 LIG1 0.1412 8 C 0.6301 -3.1359 -2.6852 C.3 1 LIG1 -0.0417 9 C -0.4072 -0.9650 -2.5617 C.3 1 LIG1 -0.0417 10 C 1.9525 -1.1631 -3.0967 C.3 1 LIG1 -0.0417 11 C 2.2364 -0.3977 1.0973 C.3 1 LIG1 -0.0226 12 H -1.9881 0.9708 0.8616 H 1 LIG1 0.1482 13 H -1.7645 2.7138 0.5996 H 1 LIG1 0.1482 14 H 2.1065 -2.2712 -0.6987 H 1 LIG1 0.0851 15 H 0.4291 -2.2529 -0.2551 H 1 LIG1 0.0851 16 H 1.8826 0.3599 -0.8716 H 1 LIG1 0.0786 17 H 0.3876 -3.2164 -3.7461 H 1 LIG1 0.0778 18 H 1.5234 -3.7368 -2.5073 H 1 LIG1 0.0778 19 H -0.1905 -3.5895 -2.1270 H 1 LIG1 0.0778 20 H -0.7213 -1.0973 -3.5982 H 1 LIG1 0.0778 21 H -1.2251 -1.3009 -1.9224 H 1 LIG1 0.0778 22 H -0.2753 0.1059 -2.4086 H 1 LIG1 0.0778 23 H 1.7494 -1.2797 -4.1624 H 1 LIG1 0.0778 24 H 2.1012 -0.0980 -2.9212 H 1 LIG1 0.0778 25 H 2.8940 -1.6722 -2.8850 H 1 LIG1 0.0778 26 H 1.7787 -1.0531 1.8391 H 1 LIG1 0.0267 27 H 3.2295 -0.7878 0.8738 H 1 LIG1 0.0267 28 H 2.3679 0.5831 1.5553 H 1 LIG1 0.0267 @BOND 1 1 3 1 2 1 4 2 3 1 5 am 4 2 6 1 5 2 8 1 6 2 9 1 7 2 10 1 8 3 7 1 9 5 12 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 11 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 @MOLECULE BETHANECHOL 28 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2140 1.7893 0.1063 C.2 1 LIG1 0.3981 2 N 0.6628 -1.7903 -2.1212 N.4 1 LIG1 0.2395 3 O 1.5468 0.4696 -0.0096 O.3 1 LIG1 -0.4422 4 O 2.0115 2.6876 -0.1447 O.2 1 LIG1 -0.2267 5 N -0.0881 1.9923 0.5290 N.am 1 LIG1 -0.2950 6 C 1.1166 -1.8130 -0.6930 C.3 1 LIG1 0.0069 7 C 0.6583 -0.6310 0.1997 C.3 1 LIG1 0.1412 8 C 1.2634 -2.9615 -2.8128 C.3 1 LIG1 -0.0417 9 C -0.8175 -1.9033 -2.2133 C.3 1 LIG1 -0.0417 10 C 1.1091 -0.5574 -2.8213 C.3 1 LIG1 -0.0417 11 C 0.7227 -1.0111 1.6889 C.3 1 LIG1 -0.0226 12 H -0.6717 1.1963 0.7345 H 1 LIG1 0.1482 13 H -0.4021 2.9456 0.6423 H 1 LIG1 0.1482 14 H 2.2052 -1.8859 -0.6505 H 1 LIG1 0.0851 15 H 0.7491 -2.7412 -0.2514 H 1 LIG1 0.0851 16 H -0.3696 -0.3690 -0.0435 H 1 LIG1 0.0786 17 H 0.9594 -3.0069 -3.8598 H 1 LIG1 0.0778 18 H 2.3536 -2.9183 -2.7906 H 1 LIG1 0.0778 19 H 0.9597 -3.8984 -2.3429 H 1 LIG1 0.0778 20 H -1.1367 -2.0002 -3.2522 H 1 LIG1 0.0778 21 H -1.1823 -2.7798 -1.6756 H 1 LIG1 0.0778 22 H -1.3254 -1.0277 -1.8102 H 1 LIG1 0.0778 23 H 0.8920 -0.6116 -3.8892 H 1 LIG1 0.0778 24 H 0.6015 0.3298 -2.4430 H 1 LIG1 0.0778 25 H 2.1839 -0.4067 -2.7093 H 1 LIG1 0.0778 26 H 1.7341 -1.2961 1.9804 H 1 LIG1 0.0267 27 H 0.4159 -0.1823 2.3272 H 1 LIG1 0.0267 28 H 0.0635 -1.8512 1.9085 H 1 LIG1 0.0267 @BOND 1 1 3 1 2 1 4 2 3 1 5 am 4 2 6 1 5 2 8 1 6 2 9 1 7 2 10 1 8 3 7 1 9 5 12 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 11 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 @MOLECULE TRIHEXYPHENIDYL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2368 1.8913 -0.2480 C.3 1 LIG1 0.0949 2 C -0.8008 0.4462 -0.3964 C.3 1 LIG1 -0.0068 3 N -0.9748 -1.8529 0.5699 N.3 1 LIG1 -0.3022 4 C 1.2457 1.9244 0.1730 C.ar 1 LIG1 -0.0158 5 C -0.6299 -0.4583 0.8483 C.3 1 LIG1 0.0018 6 C -0.4530 2.7643 -1.5324 C.3 1 LIG1 -0.0079 7 O -1.0467 2.4814 0.7567 O.3 1 LIG1 -0.3836 8 C -0.4649 -2.6914 1.6595 C.3 1 LIG1 -0.0011 9 C -2.4281 -2.0274 0.4550 C.3 1 LIG1 -0.0011 10 C 2.1626 0.9352 -0.2615 C.ar 1 LIG1 -0.0558 11 C 1.7304 2.9798 0.9832 C.ar 1 LIG1 -0.0558 12 C 0.4409 2.3666 -2.7356 C.3 1 LIG1 -0.0473 13 C -1.9291 2.8635 -2.0030 C.3 1 LIG1 -0.0473 14 C -0.7235 -4.1796 1.3656 C.3 1 LIG1 -0.0402 15 C -2.7714 -3.4881 0.1121 C.3 1 LIG1 -0.0402 16 C 3.5166 0.9881 0.1213 C.ar 1 LIG1 -0.0614 17 C 3.0844 3.0336 1.3661 C.ar 1 LIG1 -0.0614 18 C -2.0913 3.8372 -3.1807 C.3 1 LIG1 -0.0527 19 C 0.2680 3.3252 -3.9260 C.3 1 LIG1 -0.0527 20 C -1.2001 3.4274 -4.3608 C.3 1 LIG1 -0.0530 21 C -2.2206 -4.4437 1.1757 C.3 1 LIG1 -0.0507 22 C 3.9785 2.0358 0.9381 C.ar 1 LIG1 -0.0617 23 H -0.3376 -0.0439 -1.2523 H 1 LIG1 0.0309 24 H -1.8606 0.5026 -0.6371 H 1 LIG1 0.0309 25 H -1.2206 -0.0848 1.6860 H 1 LIG1 0.0427 26 H 0.4100 -0.4253 1.1707 H 1 LIG1 0.0427 27 H -0.1521 3.7777 -1.2594 H 1 LIG1 0.0332 28 H -0.9453 1.9831 1.5529 H 1 LIG1 0.2106 29 H 0.6088 -2.5357 1.7720 H 1 LIG1 0.0426 30 H -0.9300 -2.4049 2.6043 H 1 LIG1 0.0426 31 H -2.9168 -1.7327 1.3851 H 1 LIG1 0.0426 32 H -2.8287 -1.3892 -0.3310 H 1 LIG1 0.0426 33 H 1.8420 0.1251 -0.8983 H 1 LIG1 0.0621 34 H 1.0677 3.7654 1.3154 H 1 LIG1 0.0621 35 H 1.4938 2.3708 -2.4578 H 1 LIG1 0.0269 36 H 0.2085 1.3504 -3.0547 H 1 LIG1 0.0269 37 H -2.2945 1.8854 -2.3151 H 1 LIG1 0.0269 38 H -2.5755 3.1899 -1.1882 H 1 LIG1 0.0269 39 H -0.1784 -4.4767 0.4686 H 1 LIG1 0.0278 40 H -0.3379 -4.7930 2.1803 H 1 LIG1 0.0278 41 H -3.8519 -3.6072 0.0295 H 1 LIG1 0.0278 42 H -2.3560 -3.7425 -0.8641 H 1 LIG1 0.0278 43 H 4.2023 0.2247 -0.2157 H 1 LIG1 0.0618 44 H 3.4376 3.8442 1.9864 H 1 LIG1 0.0618 45 H -3.1343 3.8666 -3.4971 H 1 LIG1 0.0265 46 H -1.8369 4.8482 -2.8600 H 1 LIG1 0.0265 47 H 0.6367 4.3148 -3.6528 H 1 LIG1 0.0265 48 H 0.8799 2.9898 -4.7639 H 1 LIG1 0.0265 49 H -1.5333 2.4672 -4.7567 H 1 LIG1 0.0265 50 H -1.2996 4.1491 -5.1720 H 1 LIG1 0.0265 51 H -2.3925 -5.4804 0.8847 H 1 LIG1 0.0266 52 H -2.7456 -4.2884 2.1190 H 1 LIG1 0.0266 53 H 5.0174 2.0773 1.2305 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 23 1 7 2 24 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 25 1 14 5 26 1 15 6 12 1 16 6 13 1 17 6 27 1 18 7 28 1 19 8 14 1 20 8 29 1 21 8 30 1 22 9 15 1 23 9 31 1 24 9 32 1 25 10 16 ar 26 10 33 1 27 11 17 ar 28 11 34 1 29 12 19 1 30 12 35 1 31 12 36 1 32 13 18 1 33 13 37 1 34 13 38 1 35 14 21 1 36 14 39 1 37 14 40 1 38 15 21 1 39 15 41 1 40 15 42 1 41 16 22 ar 42 16 43 1 43 17 22 ar 44 17 44 1 45 18 20 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 @MOLECULE TRIHEXYPHENIDYL 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7816 0.5472 -1.2594 C.3 1 LIG1 0.0949 2 C 0.0842 -0.1970 -0.0810 C.3 1 LIG1 -0.0068 3 N -1.7885 -1.6539 0.7021 N.3 1 LIG1 -0.3022 4 C 2.0132 1.3324 -0.7648 C.ar 1 LIG1 -0.0158 5 C -1.1280 -1.0772 -0.4696 C.3 1 LIG1 0.0018 6 C -0.1836 1.4466 -2.1051 C.3 1 LIG1 -0.0079 7 O 1.1724 -0.5060 -2.1270 O.3 1 LIG1 -0.3836 8 C -3.1160 -2.1353 0.3069 C.3 1 LIG1 -0.0011 9 C -1.0079 -2.7688 1.2527 C.3 1 LIG1 -0.0011 10 C 3.2475 1.2650 -1.4590 C.ar 1 LIG1 -0.0558 11 C 1.9379 2.1517 0.3879 C.ar 1 LIG1 -0.0558 12 C -1.0080 2.4615 -1.2736 C.3 1 LIG1 -0.0473 13 C 0.5302 2.2013 -3.2559 C.3 1 LIG1 -0.0473 14 C -3.8850 -2.6693 1.5282 C.3 1 LIG1 -0.0402 15 C -1.6865 -3.3313 2.5146 C.3 1 LIG1 -0.0402 16 C 4.3704 1.9863 -1.0096 C.ar 1 LIG1 -0.0614 17 C 3.0603 2.8731 0.8379 C.ar 1 LIG1 -0.0614 18 C -0.4646 2.9735 -4.1371 C.3 1 LIG1 -0.0527 19 C -2.0055 3.2389 -2.1485 C.3 1 LIG1 -0.0527 20 C -1.2937 3.9596 -3.3023 C.3 1 LIG1 -0.0530 21 C -3.1103 -3.8052 2.2042 C.3 1 LIG1 -0.0507 22 C 4.2786 2.7899 0.1407 C.ar 1 LIG1 -0.0617 23 H -0.2533 0.5109 0.6742 H 1 LIG1 0.0309 24 H 0.8362 -0.8090 0.4165 H 1 LIG1 0.0309 25 H -0.8425 -1.8663 -1.1667 H 1 LIG1 0.0427 26 H -1.8513 -0.4498 -0.9898 H 1 LIG1 0.0427 27 H -0.9098 0.7835 -2.5776 H 1 LIG1 0.0332 28 H 1.7355 -1.0934 -1.6466 H 1 LIG1 0.2106 29 H -3.6858 -1.3189 -0.1389 H 1 LIG1 0.0426 30 H -3.0237 -2.9128 -0.4534 H 1 LIG1 0.0426 31 H -0.8941 -3.5540 0.5035 H 1 LIG1 0.0426 32 H -0.0056 -2.4389 1.5213 H 1 LIG1 0.0426 33 H 3.3496 0.6674 -2.3525 H 1 LIG1 0.0621 34 H 1.0163 2.2464 0.9407 H 1 LIG1 0.0621 35 H -1.5654 1.9578 -0.4850 H 1 LIG1 0.0269 36 H -0.3452 3.1722 -0.7809 H 1 LIG1 0.0269 37 H 1.2603 2.9039 -2.8528 H 1 LIG1 0.0269 38 H 1.0882 1.5022 -3.8794 H 1 LIG1 0.0269 39 H -4.0510 -1.8596 2.2401 H 1 LIG1 0.0278 40 H -4.8709 -3.0213 1.2235 H 1 LIG1 0.0278 41 H -1.0994 -4.1574 2.9164 H 1 LIG1 0.0278 42 H -1.7128 -2.5640 3.2895 H 1 LIG1 0.0278 43 H 5.3028 1.9245 -1.5512 H 1 LIG1 0.0618 44 H 2.9845 3.4935 1.7187 H 1 LIG1 0.0618 45 H 0.0718 3.5102 -4.9202 H 1 LIG1 0.0265 46 H -1.1285 2.2712 -4.6428 H 1 LIG1 0.0265 47 H -2.7518 2.5524 -2.5503 H 1 LIG1 0.0265 48 H -2.5482 3.9621 -1.5391 H 1 LIG1 0.0265 49 H -0.6426 4.7376 -2.9017 H 1 LIG1 0.0265 50 H -2.0247 4.4627 -3.9359 H 1 LIG1 0.0265 51 H -3.6154 -4.1230 3.1167 H 1 LIG1 0.0266 52 H -3.0748 -4.6723 1.5434 H 1 LIG1 0.0266 53 H 5.1394 3.3441 0.4850 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 23 1 7 2 24 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 25 1 14 5 26 1 15 6 12 1 16 6 13 1 17 6 27 1 18 7 28 1 19 8 14 1 20 8 29 1 21 8 30 1 22 9 15 1 23 9 31 1 24 9 32 1 25 10 16 ar 26 10 33 1 27 11 17 ar 28 11 34 1 29 12 19 1 30 12 35 1 31 12 36 1 32 13 18 1 33 13 37 1 34 13 38 1 35 14 21 1 36 14 39 1 37 14 40 1 38 15 21 1 39 15 41 1 40 15 42 1 41 16 22 ar 42 16 43 1 43 17 22 ar 44 17 44 1 45 18 20 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 @MOLECULE PARAMETHADIONE 22 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1727 1.7690 -0.0231 O.3 1 LIG1 -0.4342 2 O 1.7512 -1.2762 0.1598 O.2 1 LIG1 -0.2707 3 O 1.9214 3.2744 0.0513 O.2 1 LIG1 -0.2258 4 N 2.1773 0.9829 0.1636 N.am 1 LIG1 -0.2073 5 C -0.0400 0.3701 0.0209 C.3 1 LIG1 0.1876 6 C -0.8940 0.0466 1.2727 C.3 1 LIG1 -0.0071 7 C 1.3968 -0.0974 0.1311 C.2 1 LIG1 0.2678 8 C -0.6878 -0.0762 -1.3040 C.3 1 LIG1 -0.0160 9 C 1.4767 2.1277 0.0653 C.2 1 LIG1 0.4101 10 C -1.1925 -1.4422 1.5179 C.3 1 LIG1 -0.0612 11 C 3.6356 0.9271 0.2571 C.3 1 LIG1 0.0142 12 H -0.4001 0.4466 2.1598 H 1 LIG1 0.0306 13 H -1.8408 0.5832 1.2005 H 1 LIG1 0.0306 14 H -0.8201 -1.1575 -1.3450 H 1 LIG1 0.0273 15 H -1.6680 0.3833 -1.4332 H 1 LIG1 0.0273 16 H -0.0783 0.2085 -2.1628 H 1 LIG1 0.0273 17 H -1.8065 -1.5648 2.4103 H 1 LIG1 0.0231 18 H -1.7390 -1.8860 0.6862 H 1 LIG1 0.0231 19 H -0.2821 -2.0207 1.6716 H 1 LIG1 0.0231 20 H 3.9662 0.0734 0.8509 H 1 LIG1 0.0434 21 H 4.0719 0.8366 -0.7381 H 1 LIG1 0.0434 22 H 4.0447 1.8235 0.7256 H 1 LIG1 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 7 am 6 4 9 am 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE PARAMETHADIONE 22 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0622 -0.4203 -1.1794 O.3 1 LIG1 -0.4342 2 O 0.6179 1.5082 1.6281 O.2 1 LIG1 -0.2707 3 O 3.2782 -0.0631 -1.7190 O.2 1 LIG1 -0.2258 4 N 2.2189 0.8794 0.1028 N.am 1 LIG1 -0.2073 5 C 0.1241 -0.0358 -0.1914 C.3 1 LIG1 0.1876 6 C -0.3390 -1.3083 0.5618 C.3 1 LIG1 -0.0071 7 C 1.0001 0.8762 0.6429 C.2 1 LIG1 0.2678 8 C -1.0243 0.7358 -0.8695 C.3 1 LIG1 -0.0160 9 C 2.2945 0.1152 -1.0025 C.2 1 LIG1 0.4101 10 C -1.3332 -1.0847 1.7140 C.3 1 LIG1 -0.0612 11 C 3.3382 1.6577 0.6318 C.3 1 LIG1 0.0142 12 H -0.7874 -1.9973 -0.1549 H 1 LIG1 0.0306 13 H 0.5332 -1.8297 0.9597 H 1 LIG1 0.0306 14 H -1.5591 0.0991 -1.5747 H 1 LIG1 0.0273 15 H -1.7472 1.1059 -0.1424 H 1 LIG1 0.0273 16 H -0.6531 1.5981 -1.4252 H 1 LIG1 0.0273 17 H -1.6065 -2.0363 2.1703 H 1 LIG1 0.0231 18 H -0.9118 -0.4596 2.5006 H 1 LIG1 0.0231 19 H -2.2539 -0.6166 1.3666 H 1 LIG1 0.0231 20 H 3.3234 2.6658 0.2163 H 1 LIG1 0.0434 21 H 3.2910 1.7384 1.7189 H 1 LIG1 0.0434 22 H 4.2988 1.2036 0.3837 H 1 LIG1 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 7 am 6 4 9 am 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE SECOBARBITAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5739 0.4456 0.1489 O.2 1 LIG1 -0.2742 2 O 4.1202 -0.3585 -0.1941 O.2 1 LIG1 -0.2742 3 O 2.4337 3.7232 0.4965 O.2 1 LIG1 -0.2520 4 N 0.9681 2.0346 0.2989 N.am 1 LIG1 -0.2390 5 N 3.2290 1.6538 0.1468 N.am 1 LIG1 -0.2390 6 C 1.7043 -0.3518 -0.1207 C.3 1 LIG1 0.1293 7 C 1.6447 -1.4795 0.9932 C.3 1 LIG1 -0.0212 8 C 0.3106 -2.2698 1.0960 C.3 1 LIG1 -0.0493 9 C 1.6330 -0.9382 -1.5784 C.3 1 LIG1 -0.0123 10 C 2.0137 -0.9672 2.4124 C.3 1 LIG1 -0.0610 11 C 0.6173 0.7494 0.1169 C.2 1 LIG1 0.2360 12 C 3.1095 0.3302 -0.0550 C.2 1 LIG1 0.2360 13 C 0.4568 -3.6787 1.6990 C.3 1 LIG1 -0.0556 14 C 0.2813 -1.3520 -2.1419 C.2 1 LIG1 -0.0897 15 C 2.2203 2.5269 0.3209 C.2 1 LIG1 0.3122 16 C -0.8706 -4.4449 1.7194 C.3 1 LIG1 -0.0653 17 C -0.0096 -2.5832 -2.5898 C.2 1 LIG1 -0.1026 18 H 2.4069 -2.2118 0.7219 H 1 LIG1 0.0313 19 H -0.4141 -1.7022 1.6810 H 1 LIG1 0.0268 20 H -0.1439 -2.3944 0.1209 H 1 LIG1 0.0268 21 H 2.0254 -0.2102 -2.2914 H 1 LIG1 0.0322 22 H 2.3006 -1.7986 -1.6512 H 1 LIG1 0.0322 23 H 1.9934 -1.7690 3.1487 H 1 LIG1 0.0233 24 H 3.0183 -0.5487 2.4638 H 1 LIG1 0.0233 25 H 1.3186 -0.2006 2.7557 H 1 LIG1 0.0233 26 H 1.1859 -4.2492 1.1226 H 1 LIG1 0.0263 27 H 0.8430 -3.6236 2.7160 H 1 LIG1 0.0263 28 H 0.2176 2.6947 0.4402 H 1 LIG1 0.1591 29 H 4.1659 2.0286 0.1710 H 1 LIG1 0.1591 30 H -0.4825 -0.5903 -2.1931 H 1 LIG1 0.0567 31 H -0.7391 -5.4385 2.1481 H 1 LIG1 0.0230 32 H -1.6181 -3.9213 2.3160 H 1 LIG1 0.0230 33 H -1.2705 -4.5678 0.7124 H 1 LIG1 0.0230 34 H -0.9880 -2.8121 -2.9859 H 1 LIG1 0.0532 35 H 0.7219 -3.3777 -2.5663 H 1 LIG1 0.0532 @BOND 1 1 11 2 2 2 12 2 3 3 15 2 4 4 11 am 5 4 15 am 6 4 28 1 7 5 12 am 8 5 15 am 9 5 29 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 10 1 16 7 18 1 17 8 13 1 18 8 19 1 19 8 20 1 20 9 14 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 13 16 1 27 13 26 1 28 13 27 1 29 14 17 2 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE SECOBARBITAL 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6634 0.0157 -0.9448 O.2 1 LIG1 -0.2742 2 O 3.8608 0.6153 0.2202 O.2 1 LIG1 -0.2742 3 O 0.7495 3.6707 1.1812 O.2 1 LIG1 -0.2520 4 N 0.0702 1.7789 0.1787 N.am 1 LIG1 -0.2390 5 N 2.2723 2.0781 0.7464 N.am 1 LIG1 -0.2390 6 C 1.5969 -0.2278 -0.0536 C.3 1 LIG1 0.1293 7 C 1.4434 -1.2102 1.1830 C.3 1 LIG1 -0.0212 8 C 0.3029 -2.2671 1.1184 C.3 1 LIG1 -0.0493 9 C 2.1086 -0.9321 -1.3607 C.3 1 LIG1 -0.0123 10 C 2.7499 -1.9264 1.6085 C.3 1 LIG1 -0.0610 11 C 0.2509 0.5389 -0.3107 C.2 1 LIG1 0.2360 12 C 2.6591 0.8653 0.3127 C.2 1 LIG1 0.2360 13 C -0.3223 -2.5800 2.4896 C.3 1 LIG1 -0.0556 14 C 1.2236 -1.9956 -1.9923 C.2 1 LIG1 -0.0897 15 C 1.0148 2.5565 0.7387 C.2 1 LIG1 0.3122 16 C -1.4300 -3.6358 2.4011 C.3 1 LIG1 -0.0653 17 C 0.6525 -1.8885 -3.2018 C.2 1 LIG1 -0.1026 18 H 1.1846 -0.5618 2.0227 H 1 LIG1 0.0313 19 H -0.5064 -1.9633 0.4614 H 1 LIG1 0.0268 20 H 0.6860 -3.1948 0.6938 H 1 LIG1 0.0268 21 H 2.2975 -0.1717 -2.1211 H 1 LIG1 0.0322 22 H 3.0755 -1.4048 -1.1882 H 1 LIG1 0.0322 23 H 2.5834 -2.5795 2.4644 H 1 LIG1 0.0233 24 H 3.1471 -2.5504 0.8083 H 1 LIG1 0.0233 25 H 3.5313 -1.2334 1.9154 H 1 LIG1 0.0233 26 H 0.4414 -2.9275 3.1848 H 1 LIG1 0.0263 27 H -0.7367 -1.6672 2.9191 H 1 LIG1 0.0263 28 H -0.8507 2.1800 0.0784 H 1 LIG1 0.1591 29 H 2.9969 2.7020 1.0698 H 1 LIG1 0.1591 30 H 1.0622 -2.8985 -1.4267 H 1 LIG1 0.0567 31 H -1.8569 -3.8341 3.3844 H 1 LIG1 0.0230 32 H -2.2384 -3.3053 1.7483 H 1 LIG1 0.0230 33 H -1.0457 -4.5779 2.0092 H 1 LIG1 0.0230 34 H 0.0391 -2.6844 -3.5976 H 1 LIG1 0.0532 35 H 0.7875 -1.0070 -3.8113 H 1 LIG1 0.0532 @BOND 1 1 11 2 2 2 12 2 3 3 15 2 4 4 11 am 5 4 15 am 6 4 28 1 7 5 12 am 8 5 15 am 9 5 29 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 10 1 16 7 18 1 17 8 13 1 18 8 19 1 19 8 20 1 20 9 14 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 13 16 1 27 13 26 1 28 13 27 1 29 14 17 2 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE DYPHYLLINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7804 -0.7221 -0.2560 O.3 1 LIG1 -0.3878 2 O -0.9390 -2.8032 1.9367 O.2 1 LIG1 -0.2652 3 O 0.1469 1.7759 -1.5886 O.3 1 LIG1 -0.3924 4 O -3.9097 -2.0602 5.3526 O.2 1 LIG1 -0.2462 5 N 0.1533 -0.0554 2.4557 N.ar 1 LIG1 -0.3220 6 N -2.4372 -0.4154 4.8602 N.ar 1 LIG1 -0.2796 7 N -2.4441 -2.4516 3.6487 N.ar 1 LIG1 -0.2622 8 N -0.6797 1.2668 4.1017 N.ar 1 LIG1 -0.2177 9 C -0.8779 -0.7506 3.0883 C.ar 1 LIG1 0.1515 10 C 1.0097 -0.4605 1.3473 C.3 1 LIG1 0.0530 11 C -1.3642 0.0575 4.0620 C.ar 1 LIG1 0.1678 12 C 0.4595 -0.0757 -0.0451 C.3 1 LIG1 0.0961 13 C -1.4091 -2.0927 2.8265 C.ar 1 LIG1 0.2822 14 C 0.2081 1.1182 3.1185 C.ar 1 LIG1 0.0990 15 C -2.9743 -1.6610 4.6530 C.ar 1 LIG1 0.3331 16 C 0.2550 1.4419 -0.2201 C.3 1 LIG1 0.0718 17 C -2.9743 0.4463 5.9172 C.3 1 LIG1 0.0181 18 C -3.0545 -3.7819 3.4660 C.3 1 LIG1 0.0196 19 H 1.1909 -1.5332 1.4070 H 1 LIG1 0.0518 20 H 1.9857 0.0051 1.4905 H 1 LIG1 0.0518 21 H 1.1648 -0.4375 -0.7945 H 1 LIG1 0.0634 22 H 0.9200 1.8915 2.8690 H 1 LIG1 0.1029 23 H -0.6264 1.7935 0.3180 H 1 LIG1 0.0583 24 H 1.1122 1.9842 0.1801 H 1 LIG1 0.0583 25 H -4.0308 0.6538 5.7415 H 1 LIG1 0.0458 26 H -2.8795 -0.0372 6.8904 H 1 LIG1 0.0458 27 H -2.4619 1.4060 5.9810 H 1 LIG1 0.0458 28 H -2.6208 -4.3800 2.6637 H 1 LIG1 0.0458 29 H -2.9598 -4.3720 4.3790 H 1 LIG1 0.0458 30 H -4.1175 -3.6847 3.2393 H 1 LIG1 0.0458 31 H -0.6732 -1.6467 -0.0867 H 1 LIG1 0.2100 32 H 0.9212 1.4727 -2.0371 H 1 LIG1 0.2095 @BOND 1 1 31 1 2 1 12 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 15 2 7 5 9 ar 8 5 10 1 9 5 14 ar 10 6 11 ar 11 6 15 ar 12 6 17 1 13 7 13 ar 14 7 15 ar 15 7 18 1 16 8 11 ar 17 8 14 ar 18 9 11 ar 19 9 13 ar 20 10 12 1 21 10 19 1 22 10 20 1 23 12 16 1 24 12 21 1 25 14 22 1 26 16 23 1 27 16 24 1 28 17 25 1 29 17 26 1 30 17 27 1 31 18 28 1 32 18 29 1 33 18 30 1 @MOLECULE DYPHYLLINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0233 1.7218 0.2608 O.3 1 LIG1 -0.3878 2 O -1.1314 -2.7414 1.6847 O.2 1 LIG1 -0.2652 3 O -1.1788 -0.9391 -0.8470 O.3 1 LIG1 -0.3924 4 O -4.0015 -2.0970 5.1989 O.2 1 LIG1 -0.2462 5 N 0.1945 -0.1435 2.4523 N.ar 1 LIG1 -0.3220 6 N -2.3816 -0.5544 4.8674 N.ar 1 LIG1 -0.2796 7 N -2.5938 -2.4276 3.4346 N.ar 1 LIG1 -0.2622 8 N -0.4945 1.0422 4.2623 N.ar 1 LIG1 -0.2177 9 C -0.8815 -0.8221 3.0306 C.ar 1 LIG1 0.1515 10 C 1.0011 -0.4712 1.2803 C.3 1 LIG1 0.0530 11 C -1.2817 -0.0913 4.1011 C.ar 1 LIG1 0.1678 12 C 0.6631 0.3742 0.0284 C.3 1 LIG1 0.0961 13 C -1.5325 -2.0798 2.6416 C.ar 1 LIG1 0.2822 14 C 0.3614 0.9339 3.2470 C.ar 1 LIG1 0.0990 15 C -3.0378 -1.7108 4.5311 C.ar 1 LIG1 0.3331 16 C -0.8191 0.3472 -0.3910 C.3 1 LIG1 0.0718 17 C -2.8224 0.2250 6.0280 C.3 1 LIG1 0.0181 18 C -3.3289 -3.6669 3.1174 C.3 1 LIG1 0.0196 19 H 0.9030 -1.5299 1.0511 H 1 LIG1 0.0518 20 H 2.0501 -0.3328 1.5453 H 1 LIG1 0.0518 21 H 1.2726 0.0251 -0.8061 H 1 LIG1 0.0634 22 H 1.1339 1.6683 3.0718 H 1 LIG1 0.1029 23 H -1.4746 0.6429 0.4287 H 1 LIG1 0.0583 24 H -0.9930 1.0510 -1.2058 H 1 LIG1 0.0583 25 H -2.7848 -0.3814 6.9341 H 1 LIG1 0.0458 26 H -2.2064 1.1066 6.2042 H 1 LIG1 0.0458 27 H -3.8487 0.5679 5.8901 H 1 LIG1 0.0458 28 H -2.9892 -4.1860 2.2205 H 1 LIG1 0.0458 29 H -3.2452 -4.3775 3.9413 H 1 LIG1 0.0458 30 H -4.3885 -3.4550 2.9647 H 1 LIG1 0.0458 31 H 1.9586 1.7666 0.3896 H 1 LIG1 0.2100 32 H -2.0897 -0.9272 -1.0983 H 1 LIG1 0.2095 @BOND 1 1 31 1 2 1 12 1 3 2 13 2 4 3 16 1 5 3 32 1 6 4 15 2 7 5 9 ar 8 5 10 1 9 5 14 ar 10 6 11 ar 11 6 15 ar 12 6 17 1 13 7 13 ar 14 7 15 ar 15 7 18 1 16 8 11 ar 17 8 14 ar 18 9 11 ar 19 9 13 ar 20 10 12 1 21 10 19 1 22 10 20 1 23 12 16 1 24 12 21 1 25 14 22 1 26 16 23 1 27 16 24 1 28 17 25 1 29 17 26 1 30 17 27 1 31 18 28 1 32 18 29 1 33 18 30 1 @MOLECULE PROMETHAZINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4122 0.7823 0.4941 N.pl3 1 LIG1 -0.2968 2 S 2.7156 -0.4741 2.1063 S.3 1 LIG1 -0.0857 3 C 0.2256 -0.5670 0.8612 C.ar 1 LIG1 0.0479 4 C 1.6671 1.4078 0.3404 C.ar 1 LIG1 0.0479 5 C -0.7741 1.6549 0.5558 C.3 1 LIG1 0.0327 6 C 1.2114 -1.2557 1.6109 C.ar 1 LIG1 0.0341 7 C 2.8032 0.9319 1.0417 C.ar 1 LIG1 0.0341 8 C -1.4418 1.7104 1.9617 C.3 1 LIG1 0.0231 9 N -2.6982 2.4841 1.9099 N.3 1 LIG1 -0.3042 10 C 1.8291 2.5171 -0.5270 C.ar 1 LIG1 -0.0393 11 C -0.9564 -1.2629 0.5026 C.ar 1 LIG1 -0.0393 12 C 1.0060 -2.5939 2.0034 C.ar 1 LIG1 -0.0462 13 C 4.0485 1.5790 0.9102 C.ar 1 LIG1 -0.0462 14 C -3.3161 2.6348 3.2265 C.3 1 LIG1 -0.0127 15 C -3.6988 1.8349 1.0636 C.3 1 LIG1 -0.0127 16 C -0.4517 2.3196 2.9841 C.3 1 LIG1 -0.0480 17 C 3.0762 3.1555 -0.6634 C.ar 1 LIG1 -0.0599 18 C -1.1549 -2.6014 0.8900 C.ar 1 LIG1 -0.0599 19 C -0.1743 -3.2681 1.6442 C.ar 1 LIG1 -0.0606 20 C 4.1868 2.6915 0.0619 C.ar 1 LIG1 -0.0606 21 H -0.5398 2.6817 0.2824 H 1 LIG1 0.0483 22 H -1.4578 1.3150 -0.2174 H 1 LIG1 0.0483 23 H -1.6887 0.7005 2.2908 H 1 LIG1 0.0475 24 H 1.0035 2.8871 -1.1159 H 1 LIG1 0.0636 25 H -1.7289 -0.7854 -0.0800 H 1 LIG1 0.0636 26 H 1.7591 -3.1088 2.5818 H 1 LIG1 0.0629 27 H 4.9064 1.2158 1.4571 H 1 LIG1 0.0629 28 H -3.4680 1.6673 3.7073 H 1 LIG1 0.0391 29 H -2.7133 3.2598 3.8842 H 1 LIG1 0.0391 30 H -4.2853 3.1289 3.1469 H 1 LIG1 0.0391 31 H -3.8776 0.8055 1.3779 H 1 LIG1 0.0391 32 H -4.6487 2.3693 1.1089 H 1 LIG1 0.0391 33 H -3.4106 1.8305 0.0142 H 1 LIG1 0.0391 34 H -0.8080 2.2344 4.0100 H 1 LIG1 0.0245 35 H 0.5078 1.8041 2.9682 H 1 LIG1 0.0245 36 H -0.2599 3.3723 2.7743 H 1 LIG1 0.0245 37 H 3.1801 4.0007 -1.3279 H 1 LIG1 0.0618 38 H -2.0617 -3.1160 0.6081 H 1 LIG1 0.0618 39 H -0.3255 -4.2944 1.9448 H 1 LIG1 0.0618 40 H 5.1444 3.1806 -0.0397 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 21 1 12 5 22 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 23 1 18 9 14 1 19 9 15 1 20 10 17 ar 21 10 24 1 22 11 18 ar 23 11 25 1 24 12 19 ar 25 12 26 1 26 13 20 ar 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 20 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE PROMETHAZINE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2296 0.4279 0.6041 N.pl3 1 LIG1 -0.2968 2 S 2.9373 0.0308 2.0161 S.3 1 LIG1 -0.0857 3 C 0.4993 -0.8890 1.0316 C.ar 1 LIG1 0.0479 4 C 1.2134 1.3935 0.3044 C.ar 1 LIG1 0.0479 5 C -1.1535 0.9152 0.7518 C.3 1 LIG1 0.0327 6 C 1.7064 -1.1970 1.7075 C.ar 1 LIG1 0.0341 7 C 2.4992 1.3242 0.8963 C.ar 1 LIG1 0.0341 8 C -1.3211 2.0109 1.8456 C.3 1 LIG1 0.0231 9 N -2.6960 2.5489 1.8358 N.3 1 LIG1 -0.3042 10 C 0.9372 2.4637 -0.5835 C.ar 1 LIG1 -0.0393 11 C -0.4198 -1.9397 0.7856 C.ar 1 LIG1 -0.0393 12 C 1.9585 -2.5075 2.1614 C.ar 1 LIG1 -0.0462 13 C 3.4681 2.3097 0.6190 C.ar 1 LIG1 -0.0462 14 C -2.9229 3.5215 2.9038 C.3 1 LIG1 -0.0127 15 C -2.9965 3.2430 0.5840 C.3 1 LIG1 -0.0127 16 C -0.9610 1.4220 3.2314 C.3 1 LIG1 -0.0480 17 C 1.9096 3.4419 -0.8637 C.ar 1 LIG1 -0.0599 18 C -0.1612 -3.2494 1.2319 C.ar 1 LIG1 -0.0599 19 C 1.0261 -3.5335 1.9279 C.ar 1 LIG1 -0.0606 20 C 3.1764 3.3676 -0.2599 C.ar 1 LIG1 -0.0606 21 H -1.4767 1.2526 -0.2293 H 1 LIG1 0.0483 22 H -1.8436 0.1135 1.0071 H 1 LIG1 0.0483 23 H -0.6406 2.8387 1.6430 H 1 LIG1 0.0475 24 H -0.0222 2.5508 -1.0695 H 1 LIG1 0.0636 25 H -1.3316 -1.7628 0.2354 H 1 LIG1 0.0636 26 H 2.8765 -2.7306 2.6852 H 1 LIG1 0.0629 27 H 4.4429 2.2538 1.0809 H 1 LIG1 0.0629 28 H -3.9137 3.9694 2.8178 H 1 LIG1 0.0391 29 H -2.8889 3.0538 3.8871 H 1 LIG1 0.0391 30 H -2.1848 4.3244 2.8737 H 1 LIG1 0.0391 31 H -3.9802 3.7121 0.6287 H 1 LIG1 0.0391 32 H -2.2621 4.0226 0.3757 H 1 LIG1 0.0391 33 H -3.0299 2.5639 -0.2657 H 1 LIG1 0.0391 34 H -1.6837 0.6675 3.5435 H 1 LIG1 0.0245 35 H 0.0204 0.9494 3.2228 H 1 LIG1 0.0245 36 H -0.9069 2.1854 4.0066 H 1 LIG1 0.0245 37 H 1.6817 4.2505 -1.5426 H 1 LIG1 0.0618 38 H -0.8742 -4.0368 1.0368 H 1 LIG1 0.0618 39 H 1.2262 -4.5373 2.2729 H 1 LIG1 0.0618 40 H 3.9233 4.1186 -0.4715 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 21 1 12 5 22 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 23 1 18 9 14 1 19 9 15 1 20 10 17 ar 21 10 24 1 22 11 18 ar 23 11 25 1 24 12 19 ar 25 12 26 1 26 13 20 ar 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 20 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE BROMODIPHENHYDRAMINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR -4.6617 -2.9560 3.1341 Br 1 LIG1 -0.0503 2 O -0.8119 1.8513 0.0157 O.3 1 LIG1 -0.3661 3 N 1.9395 4.3411 0.6178 N.3 1 LIG1 -0.3062 4 C -0.3767 0.5026 0.1789 C.3 1 LIG1 0.1087 5 C -1.4244 -0.3246 0.9085 C.ar 1 LIG1 -0.0144 6 C -0.0114 -0.1536 -1.1463 C.ar 1 LIG1 -0.0145 7 C 0.1951 2.7865 -0.3564 C.3 1 LIG1 0.0616 8 C 1.0325 3.2205 0.8618 C.3 1 LIG1 0.0218 9 C -2.8005 -0.0567 0.7370 C.ar 1 LIG1 -0.0547 10 C -1.0245 -1.3925 1.7407 C.ar 1 LIG1 -0.0547 11 C -0.8242 0.0371 -2.2848 C.ar 1 LIG1 -0.0558 12 C 1.1299 -0.9790 -1.2374 C.ar 1 LIG1 -0.0558 13 C 2.5040 4.8299 1.8681 C.3 1 LIG1 -0.0130 14 C 3.0059 3.9960 -0.3156 C.3 1 LIG1 -0.0130 15 C -3.7645 -0.8395 1.4016 C.ar 1 LIG1 -0.0474 16 C -1.9887 -2.1751 2.4052 C.ar 1 LIG1 -0.0474 17 C -0.4917 -0.5813 -3.5057 C.ar 1 LIG1 -0.0614 18 C 1.4621 -1.5975 -2.4585 C.ar 1 LIG1 -0.0614 19 C -3.3589 -1.8980 2.2369 C.ar 1 LIG1 0.0179 20 C 0.6523 -1.3978 -3.5931 C.ar 1 LIG1 -0.0617 21 H 0.5092 0.5055 0.8145 H 1 LIG1 0.0697 22 H 0.8178 2.3922 -1.1594 H 1 LIG1 0.0573 23 H -0.3146 3.6604 -0.7630 H 1 LIG1 0.0573 24 H 0.3340 3.5019 1.6511 H 1 LIG1 0.0449 25 H 1.5990 2.3744 1.2515 H 1 LIG1 0.0449 26 H -3.1225 0.7489 0.0935 H 1 LIG1 0.0622 27 H 0.0244 -1.6155 1.8711 H 1 LIG1 0.0622 28 H -1.7046 0.6599 -2.2233 H 1 LIG1 0.0621 29 H 1.7547 -1.1407 -0.3712 H 1 LIG1 0.0621 30 H 3.1459 5.6938 1.6923 H 1 LIG1 0.0391 31 H 1.7158 5.1413 2.5545 H 1 LIG1 0.0391 32 H 3.0987 4.0593 2.3607 H 1 LIG1 0.0391 33 H 3.6765 4.8429 -0.4651 H 1 LIG1 0.0391 34 H 3.5980 3.1576 0.0537 H 1 LIG1 0.0391 35 H 2.6065 3.7283 -1.2934 H 1 LIG1 0.0391 36 H -4.8153 -0.6285 1.2684 H 1 LIG1 0.0629 37 H -1.6766 -2.9893 3.0425 H 1 LIG1 0.0629 38 H -1.1151 -0.4302 -4.3746 H 1 LIG1 0.0618 39 H 2.3377 -2.2264 -2.5244 H 1 LIG1 0.0618 40 H 0.9070 -1.8725 -4.5292 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 2 4 1 3 2 7 1 4 3 8 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 21 1 10 5 9 ar 11 5 10 ar 12 6 11 ar 13 6 12 ar 14 7 8 1 15 7 22 1 16 7 23 1 17 8 24 1 18 8 25 1 19 9 15 ar 20 9 26 1 21 10 16 ar 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 18 ar 26 12 29 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 19 ar 34 15 36 1 35 16 19 ar 36 16 37 1 37 17 20 ar 38 17 38 1 39 18 20 ar 40 18 39 1 41 20 40 1 @MOLECULE BROMODIPHENHYDRAMINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 BR -4.9423 -2.6836 2.9704 Br 1 LIG1 -0.0503 2 O 0.6285 0.7635 0.7967 O.3 1 LIG1 -0.3661 3 N 1.9693 4.2696 0.5359 N.3 1 LIG1 -0.3062 4 C -0.5515 0.6314 0.0064 C.3 1 LIG1 0.1087 5 C -1.6150 -0.1682 0.7437 C.ar 1 LIG1 -0.0144 6 C -0.2683 0.0091 -1.3547 C.ar 1 LIG1 -0.0145 7 C 1.5354 1.7781 0.3802 C.3 1 LIG1 0.0616 8 C 1.1371 3.1463 0.9661 C.3 1 LIG1 0.0218 9 C -1.2504 -1.2210 1.6115 C.ar 1 LIG1 -0.0547 10 C -2.9818 0.1189 0.5377 C.ar 1 LIG1 -0.0547 11 C 0.6330 -1.0713 -1.4722 C.ar 1 LIG1 -0.0558 12 C -0.9279 0.4919 -2.5053 C.ar 1 LIG1 -0.0558 13 C 1.3819 5.5357 0.9519 C.3 1 LIG1 -0.0130 14 C 3.3394 4.1657 1.0252 C.3 1 LIG1 -0.0130 15 C -2.2417 -1.9689 2.2761 C.ar 1 LIG1 -0.0474 16 C -3.9729 -0.6292 1.2025 C.ar 1 LIG1 -0.0474 17 C 0.8819 -1.6544 -2.7298 C.ar 1 LIG1 -0.0614 18 C -0.6790 -0.0915 -3.7629 C.ar 1 LIG1 -0.0614 19 C -3.6031 -1.6725 2.0729 C.ar 1 LIG1 0.0179 20 C 0.2268 -1.1638 -3.8757 C.ar 1 LIG1 -0.0617 21 H -0.9679 1.6265 -0.1547 H 1 LIG1 0.0697 22 H 2.5175 1.4890 0.7528 H 1 LIG1 0.0573 23 H 1.6174 1.8233 -0.7067 H 1 LIG1 0.0573 24 H 0.1066 3.3538 0.6786 H 1 LIG1 0.0449 25 H 1.1336 3.0851 2.0554 H 1 LIG1 0.0449 26 H -0.2090 -1.4606 1.7692 H 1 LIG1 0.0622 27 H -3.2744 0.9139 -0.1325 H 1 LIG1 0.0622 28 H 1.1360 -1.4548 -0.5965 H 1 LIG1 0.0621 29 H -1.6271 1.3116 -2.4272 H 1 LIG1 0.0621 30 H 1.9777 6.3759 0.5935 H 1 LIG1 0.0391 31 H 0.3765 5.6498 0.5453 H 1 LIG1 0.0391 32 H 1.3187 5.6032 2.0389 H 1 LIG1 0.0391 33 H 3.9284 5.0270 0.7079 H 1 LIG1 0.0391 34 H 3.3673 4.1207 2.1148 H 1 LIG1 0.0391 35 H 3.8353 3.2785 0.6327 H 1 LIG1 0.0391 36 H -1.9568 -2.7716 2.9403 H 1 LIG1 0.0629 37 H -5.0169 -0.4035 1.0427 H 1 LIG1 0.0629 38 H 1.5742 -2.4790 -2.8149 H 1 LIG1 0.0618 39 H -1.1842 0.2829 -4.6410 H 1 LIG1 0.0618 40 H 0.4171 -1.6113 -4.8401 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 2 4 1 3 2 7 1 4 3 8 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 21 1 10 5 9 ar 11 5 10 ar 12 6 11 ar 13 6 12 ar 14 7 8 1 15 7 22 1 16 7 23 1 17 8 24 1 18 8 25 1 19 9 15 ar 20 9 26 1 21 10 16 ar 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 18 ar 26 12 29 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 19 ar 34 15 36 1 35 16 19 ar 36 16 37 1 37 17 20 ar 38 17 38 1 39 18 20 ar 40 18 39 1 41 20 40 1 @MOLECULE CYCRIMINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5903 1.3537 0.2252 O.3 1 LIG1 -0.3836 2 N 0.8351 -0.7728 3.7066 N.3 1 LIG1 -0.3022 3 C -1.9341 -0.4314 -0.5126 C.3 1 LIG1 -0.0079 4 C -0.5654 -0.0621 0.1391 C.3 1 LIG1 0.0949 5 C -2.1283 0.0011 -1.9741 C.3 1 LIG1 -0.0473 6 C -2.2960 -1.9233 -0.5650 C.3 1 LIG1 -0.0473 7 C -3.3620 -0.7708 -2.4530 C.3 1 LIG1 -0.0527 8 C -3.4588 -2.0167 -1.5599 C.3 1 LIG1 -0.0527 9 C -0.5197 -0.5257 1.6220 C.3 1 LIG1 -0.0068 10 C 0.7780 -0.1588 2.3798 C.3 1 LIG1 0.0018 11 C 0.6403 -0.5563 -0.6841 C.ar 1 LIG1 -0.0158 12 C 2.2108 -0.6889 4.2069 C.3 1 LIG1 -0.0011 13 C -0.0696 -0.0940 4.6427 C.3 1 LIG1 -0.0011 14 C 2.3391 -1.4042 5.5634 C.3 1 LIG1 -0.0402 15 C -0.0381 -0.7827 6.0189 C.3 1 LIG1 -0.0402 16 C 1.3827 -0.7931 6.5926 C.3 1 LIG1 -0.0507 17 C 1.2880 0.3009 -1.6075 C.ar 1 LIG1 -0.0558 18 C 1.1253 -1.8789 -0.5408 C.ar 1 LIG1 -0.0558 19 C 2.3895 -0.1496 -2.3604 C.ar 1 LIG1 -0.0614 20 C 2.2272 -2.3298 -1.2925 C.ar 1 LIG1 -0.0614 21 C 2.8613 -1.4651 -2.2026 C.ar 1 LIG1 -0.0617 22 H -2.7211 0.0512 0.0711 H 1 LIG1 0.0332 23 H -2.2495 1.0796 -2.0790 H 1 LIG1 0.0269 24 H -1.2737 -0.2945 -2.5826 H 1 LIG1 0.0269 25 H -1.4631 -2.5101 -0.9491 H 1 LIG1 0.0269 26 H -2.5623 -2.3273 0.4120 H 1 LIG1 0.0269 27 H -4.2569 -0.1597 -2.3298 H 1 LIG1 0.0265 28 H -3.2861 -1.0288 -3.5098 H 1 LIG1 0.0265 29 H -3.4103 -2.9387 -2.1401 H 1 LIG1 0.0265 30 H -4.4112 -2.0161 -1.0283 H 1 LIG1 0.0265 31 H -1.3842 -0.1107 2.1402 H 1 LIG1 0.0309 32 H -0.6491 -1.6064 1.6744 H 1 LIG1 0.0309 33 H 1.6297 -0.5174 1.8019 H 1 LIG1 0.0427 34 H 0.8940 0.9230 2.4603 H 1 LIG1 0.0427 35 H 2.8905 -1.1587 3.4948 H 1 LIG1 0.0426 36 H 2.5153 0.3552 4.2982 H 1 LIG1 0.0426 37 H 0.2090 0.9566 4.7396 H 1 LIG1 0.0426 38 H -1.0928 -0.1185 4.2710 H 1 LIG1 0.0426 39 H 0.2004 1.6407 0.6552 H 1 LIG1 0.2106 40 H 2.1212 -2.4660 5.4404 H 1 LIG1 0.0278 41 H 3.3658 -1.3380 5.9242 H 1 LIG1 0.0278 42 H -0.7126 -0.2719 6.7065 H 1 LIG1 0.0278 43 H -0.4066 -1.8052 5.9255 H 1 LIG1 0.0278 44 H 1.4145 -1.3558 7.5260 H 1 LIG1 0.0266 45 H 1.6939 0.2258 6.8264 H 1 LIG1 0.0266 46 H 0.9423 1.3128 -1.7579 H 1 LIG1 0.0621 47 H 0.6574 -2.5654 0.1481 H 1 LIG1 0.0621 48 H 2.8714 0.5156 -3.0617 H 1 LIG1 0.0618 49 H 2.5854 -3.3414 -1.1705 H 1 LIG1 0.0618 50 H 3.7059 -1.8109 -2.7802 H 1 LIG1 0.0618 @BOND 1 1 39 1 2 1 4 1 3 2 10 1 4 2 12 1 5 2 13 1 6 3 5 1 7 3 6 1 8 3 22 1 9 3 4 1 10 4 9 1 11 4 11 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 1 24 9 31 1 25 9 32 1 26 10 33 1 27 10 34 1 28 11 17 ar 29 11 18 ar 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 42 1 41 15 43 1 42 16 44 1 43 16 45 1 44 17 19 ar 45 17 46 1 46 18 20 ar 47 18 47 1 48 19 21 ar 49 19 48 1 50 20 21 ar 51 20 49 1 52 21 50 1 @MOLECULE CYCRIMINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4801 -2.8288 -0.1415 O.3 1 LIG1 -0.3836 2 N 0.6667 -1.2158 3.6291 N.3 1 LIG1 -0.3022 3 C -1.8072 -1.0032 -0.8340 C.3 1 LIG1 -0.0079 4 C -0.4986 -1.4113 -0.0882 C.3 1 LIG1 0.0949 5 C -3.1343 -1.4949 -0.2376 C.3 1 LIG1 -0.0473 6 C -2.0537 0.5016 -1.0328 C.3 1 LIG1 -0.0473 7 C -4.1983 -0.7066 -1.0021 C.3 1 LIG1 -0.0527 8 C -3.5529 0.6459 -1.3351 C.3 1 LIG1 -0.0527 9 C -0.5181 -1.0788 1.4331 C.3 1 LIG1 -0.0068 10 C 0.7976 -1.3961 2.1831 C.3 1 LIG1 0.0018 11 C 0.7197 -0.8079 -0.8109 C.ar 1 LIG1 -0.0158 12 C 1.7956 -1.8775 4.2908 C.3 1 LIG1 -0.0011 13 C 0.6583 0.2090 3.9835 C.3 1 LIG1 -0.0011 14 C 1.6542 -1.7905 5.8207 C.3 1 LIG1 -0.0402 15 C 0.4697 0.3865 5.5008 C.3 1 LIG1 -0.0402 16 C 1.5797 -0.3298 6.2772 C.3 1 LIG1 -0.0507 17 C 1.1663 0.5031 -0.5149 C.ar 1 LIG1 -0.0558 18 C 1.4001 -1.5406 -1.8138 C.ar 1 LIG1 -0.0558 19 C 2.2730 1.0575 -1.1860 C.ar 1 LIG1 -0.0614 20 C 2.5068 -0.9865 -2.4858 C.ar 1 LIG1 -0.0614 21 C 2.9462 0.3120 -2.1705 C.ar 1 LIG1 -0.0617 22 H -1.7449 -1.4292 -1.8380 H 1 LIG1 0.0332 23 H -3.2682 -2.5726 -0.3360 H 1 LIG1 0.0269 24 H -3.2083 -1.2439 0.8199 H 1 LIG1 0.0269 25 H -1.8225 1.0540 -0.1225 H 1 LIG1 0.0269 26 H -1.4383 0.9176 -1.8312 H 1 LIG1 0.0269 27 H -4.4447 -1.2299 -1.9270 H 1 LIG1 0.0265 28 H -5.1212 -0.5987 -0.4314 H 1 LIG1 0.0265 29 H -3.9862 1.4466 -0.7347 H 1 LIG1 0.0265 30 H -3.7203 0.8988 -2.3827 H 1 LIG1 0.0265 31 H -0.7645 -0.0277 1.5642 H 1 LIG1 0.0309 32 H -1.3240 -1.6275 1.9213 H 1 LIG1 0.0309 33 H 1.0526 -2.4381 1.9872 H 1 LIG1 0.0427 34 H 1.6308 -0.8003 1.8094 H 1 LIG1 0.0427 35 H 1.8287 -2.9279 3.9988 H 1 LIG1 0.0426 36 H 2.7366 -1.4270 3.9705 H 1 LIG1 0.0426 37 H 1.5871 0.6822 3.6605 H 1 LIG1 0.0426 38 H -0.1545 0.7252 3.4752 H 1 LIG1 0.0426 39 H 0.2877 -3.1353 0.3155 H 1 LIG1 0.2106 40 H 0.7565 -2.3235 6.1372 H 1 LIG1 0.0278 41 H 2.4964 -2.2881 6.3020 H 1 LIG1 0.0278 42 H 0.4643 1.4470 5.7539 H 1 LIG1 0.0278 43 H -0.5030 -0.0080 5.7977 H 1 LIG1 0.0278 44 H 1.3942 -0.2731 7.3501 H 1 LIG1 0.0266 45 H 2.5353 0.1633 6.0945 H 1 LIG1 0.0266 46 H 0.6631 1.1004 0.2301 H 1 LIG1 0.0621 47 H 1.0782 -2.5348 -2.0859 H 1 LIG1 0.0621 48 H 2.6036 2.0574 -0.9465 H 1 LIG1 0.0618 49 H 3.0168 -1.5583 -3.2470 H 1 LIG1 0.0618 50 H 3.7943 0.7372 -2.6867 H 1 LIG1 0.0618 @BOND 1 1 39 1 2 1 4 1 3 2 10 1 4 2 12 1 5 2 13 1 6 3 5 1 7 3 6 1 8 3 22 1 9 3 4 1 10 4 9 1 11 4 11 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 1 24 9 31 1 25 9 32 1 26 10 33 1 27 10 34 1 28 11 17 ar 29 11 18 ar 30 12 14 1 31 12 35 1 32 12 36 1 33 13 15 1 34 13 37 1 35 13 38 1 36 14 16 1 37 14 40 1 38 14 41 1 39 15 16 1 40 15 42 1 41 15 43 1 42 16 44 1 43 16 45 1 44 17 19 ar 45 17 46 1 46 18 20 ar 47 18 47 1 48 19 21 ar 49 19 48 1 50 20 21 ar 51 20 49 1 52 21 50 1 @MOLECULE ETHOPROPAZINE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7332 0.2159 -0.2114 N.pl3 1 LIG1 -0.2968 2 S 1.6714 -1.7143 -0.1440 S.3 1 LIG1 -0.0857 3 C -1.0495 -1.1388 0.0223 C.ar 1 LIG1 0.0479 4 C 0.4266 0.6687 -0.8737 C.ar 1 LIG1 0.0479 5 C -1.4480 1.1993 0.6211 C.3 1 LIG1 0.0327 6 C -0.0312 -2.1225 0.0850 C.ar 1 LIG1 0.0341 7 C 1.6033 -0.1208 -0.9011 C.ar 1 LIG1 0.0341 8 C -1.1760 1.0311 2.1373 C.3 1 LIG1 0.0236 9 N -2.1549 1.8326 2.8921 N.3 1 LIG1 -0.2987 10 C 0.4413 1.9201 -1.5389 C.ar 1 LIG1 -0.0393 11 C -2.3926 -1.5458 0.2220 C.ar 1 LIG1 -0.0393 12 C -0.3525 -3.4676 0.3576 C.ar 1 LIG1 -0.0462 13 C 2.7684 0.3533 -1.5372 C.ar 1 LIG1 -0.0462 14 C -2.3856 1.3051 4.2411 C.3 1 LIG1 -0.0036 15 C -1.8471 3.2660 2.9219 C.3 1 LIG1 -0.0036 16 C 0.2916 1.3309 2.5214 C.3 1 LIG1 -0.0480 17 C -3.3016 0.0710 4.2154 C.3 1 LIG1 -0.0523 18 C -3.1180 4.1099 3.1056 C.3 1 LIG1 -0.0523 19 C 1.6036 2.3871 -2.1810 C.ar 1 LIG1 -0.0599 20 C -2.7103 -2.8910 0.4876 C.ar 1 LIG1 -0.0599 21 C -1.6893 -3.8539 0.5587 C.ar 1 LIG1 -0.0606 22 C 2.7721 1.6066 -2.1743 C.ar 1 LIG1 -0.0606 23 H -1.1927 2.2177 0.3413 H 1 LIG1 0.0483 24 H -2.5168 1.1293 0.4233 H 1 LIG1 0.0483 25 H -1.3600 -0.0132 2.3797 H 1 LIG1 0.0475 26 H -0.4444 2.5357 -1.5823 H 1 LIG1 0.0636 27 H -3.2038 -0.8366 0.1676 H 1 LIG1 0.0636 28 H 0.4306 -4.2096 0.4119 H 1 LIG1 0.0629 29 H 3.6640 -0.2506 -1.5439 H 1 LIG1 0.0629 30 H -1.4440 1.0790 4.7411 H 1 LIG1 0.0424 31 H -2.8767 2.0562 4.8581 H 1 LIG1 0.0424 32 H -1.1179 3.4842 3.7035 H 1 LIG1 0.0424 33 H -1.3923 3.5728 1.9809 H 1 LIG1 0.0424 34 H 0.6078 2.3215 2.1945 H 1 LIG1 0.0245 35 H 0.4566 1.2637 3.5960 H 1 LIG1 0.0245 36 H 0.9648 0.6119 2.0551 H 1 LIG1 0.0245 37 H -3.5475 -0.2400 5.2307 H 1 LIG1 0.0242 38 H -4.2391 0.2896 3.7034 H 1 LIG1 0.0242 39 H -2.8412 -0.7840 3.7218 H 1 LIG1 0.0242 40 H -2.8815 5.1720 3.0411 H 1 LIG1 0.0242 41 H -3.8500 3.8890 2.3282 H 1 LIG1 0.0242 42 H -3.5946 3.9446 4.0711 H 1 LIG1 0.0242 43 H 1.5964 3.3442 -2.6815 H 1 LIG1 0.0618 44 H -3.7393 -3.1830 0.6372 H 1 LIG1 0.0618 45 H -1.9304 -4.8864 0.7648 H 1 LIG1 0.0618 46 H 3.6659 1.9631 -2.6649 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 23 1 12 5 24 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 25 1 18 9 14 1 19 9 15 1 20 10 19 ar 21 10 26 1 22 11 20 ar 23 11 27 1 24 12 21 ar 25 12 28 1 26 13 22 ar 27 13 29 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 22 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 48 22 46 1 @MOLECULE ETHOPROPAZINE 46 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.7736 -0.0324 -0.0723 N.pl3 1 LIG1 -0.2968 2 S 1.9887 -1.3180 -0.5172 S.3 1 LIG1 -0.0857 3 C -0.7719 -1.4395 -0.1659 C.ar 1 LIG1 0.0479 4 C 0.1985 0.8117 -0.6474 C.ar 1 LIG1 0.0479 5 C -1.6570 0.5728 0.9402 C.3 1 LIG1 0.0327 6 C 0.4393 -2.1503 -0.3568 C.ar 1 LIG1 0.0341 7 C 1.5120 0.3405 -0.8935 C.ar 1 LIG1 0.0341 8 C -0.8985 1.1817 2.1575 C.3 1 LIG1 0.0236 9 N -1.8567 1.9332 2.9970 N.3 1 LIG1 -0.2987 10 C -0.1107 2.1537 -0.9813 C.ar 1 LIG1 -0.0393 11 C -1.9793 -2.1772 -0.0837 C.ar 1 LIG1 -0.0393 12 C 0.4402 -3.5585 -0.4182 C.ar 1 LIG1 -0.0462 13 C 2.4893 1.1995 -1.4356 C.ar 1 LIG1 -0.0462 14 C -1.3376 2.3093 4.3209 C.3 1 LIG1 -0.0036 15 C -2.3274 3.1342 2.2901 C.3 1 LIG1 -0.0036 16 C -0.1760 0.0525 2.9312 C.3 1 LIG1 -0.0480 17 C -2.4183 2.8970 5.2455 C.3 1 LIG1 -0.0523 18 C -3.8551 3.0968 2.1474 C.3 1 LIG1 -0.0523 19 C 0.8656 3.0067 -1.5294 C.ar 1 LIG1 -0.0599 20 C -1.9762 -3.5830 -0.1545 C.ar 1 LIG1 -0.0599 21 C -0.7643 -4.2763 -0.3146 C.ar 1 LIG1 -0.0606 22 C 2.1690 2.5311 -1.7537 C.ar 1 LIG1 -0.0606 23 H -2.2850 1.3037 0.4355 H 1 LIG1 0.0483 24 H -2.3629 -0.1496 1.3452 H 1 LIG1 0.0483 25 H -0.1373 1.8833 1.8136 H 1 LIG1 0.0475 26 H -1.1032 2.5490 -0.8316 H 1 LIG1 0.0636 27 H -2.9298 -1.6756 0.0188 H 1 LIG1 0.0636 28 H 1.3693 -4.0928 -0.5532 H 1 LIG1 0.0629 29 H 3.4907 0.8351 -1.6121 H 1 LIG1 0.0629 30 H -0.9622 1.4317 4.8429 H 1 LIG1 0.0424 31 H -0.4994 2.9998 4.2170 H 1 LIG1 0.0424 32 H -2.0241 4.0475 2.8032 H 1 LIG1 0.0424 33 H -1.8804 3.2225 1.3002 H 1 LIG1 0.0424 34 H -0.8855 -0.6128 3.4242 H 1 LIG1 0.0245 35 H 0.4365 -0.5578 2.2690 H 1 LIG1 0.0245 36 H 0.5131 0.4419 3.6799 H 1 LIG1 0.0245 37 H -2.0175 3.0483 6.2478 H 1 LIG1 0.0242 38 H -2.7862 3.8630 4.9010 H 1 LIG1 0.0242 39 H -3.2700 2.2216 5.3326 H 1 LIG1 0.0242 40 H -4.2129 3.9782 1.6152 H 1 LIG1 0.0242 41 H -4.1812 2.2191 1.5891 H 1 LIG1 0.0242 42 H -4.3500 3.0749 3.1181 H 1 LIG1 0.0242 43 H 0.6128 4.0269 -1.7780 H 1 LIG1 0.0618 44 H -2.9059 -4.1288 -0.0884 H 1 LIG1 0.0618 45 H -0.7591 -5.3551 -0.3676 H 1 LIG1 0.0618 46 H 2.9205 3.1845 -2.1721 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 7 1 5 2 6 1 6 3 6 ar 7 3 11 ar 8 4 7 ar 9 4 10 ar 10 5 8 1 11 5 23 1 12 5 24 1 13 6 12 ar 14 7 13 ar 15 8 9 1 16 8 16 1 17 8 25 1 18 9 14 1 19 9 15 1 20 10 19 ar 21 10 26 1 22 11 20 ar 23 11 27 1 24 12 21 ar 25 12 28 1 26 13 22 ar 27 13 29 1 28 14 17 1 29 14 30 1 30 14 31 1 31 15 18 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 22 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 45 1 48 22 46 1 @MOLECULE WARFARIN 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.0819 1.6857 -0.2188 O.2 1 LIG1 -0.4245 2 O 3.5826 -0.1333 1.0594 O.3 1 LIG1 -0.4797 3 O -0.5492 0.1273 -1.2497 O.2 1 LIG1 -0.2866 4 O 0.7732 -3.4822 3.3369 O.2 1 LIG1 -0.2977 5 C 1.0481 -1.4869 0.5161 C.3 1 LIG1 0.0262 6 C 1.4952 -0.1207 -0.0349 C.ar 1 LIG1 0.0875 7 C 0.8783 -1.4444 2.0569 C.3 1 LIG1 0.0167 8 C 1.9159 -2.6291 -0.0206 C.ar 1 LIG1 -0.0392 9 C 0.5474 0.5921 -0.9345 C.ar 1 LIG1 0.2000 10 C 2.6858 0.4609 0.2620 C.ar 1 LIG1 0.2920 11 C 0.9937 1.9094 -1.4428 C.ar 1 LIG1 0.0645 12 C 0.1713 -2.6736 2.6335 C.2 1 LIG1 0.1312 13 C 2.9456 -3.2240 0.7467 C.ar 1 LIG1 -0.0580 14 C 1.6862 -3.0950 -1.3340 C.ar 1 LIG1 -0.0580 15 C 2.2588 2.3995 -1.0540 C.ar 1 LIG1 0.1426 16 C 0.1776 2.6767 -2.3049 C.ar 1 LIG1 -0.0474 17 C 3.7242 -4.2670 0.2090 C.ar 1 LIG1 -0.0615 18 C 2.4651 -4.1374 -1.8720 C.ar 1 LIG1 -0.0615 19 C -1.3094 -2.8516 2.3192 C.3 1 LIG1 -0.0060 20 C 2.7002 3.6513 -1.5278 C.ar 1 LIG1 -0.0185 21 C 3.4847 -4.7246 -1.1001 C.ar 1 LIG1 -0.0617 22 C 0.6243 3.9267 -2.7749 C.ar 1 LIG1 -0.0609 23 C 1.8861 4.4144 -2.3863 C.ar 1 LIG1 -0.0582 24 H 0.0544 -1.7170 0.1323 H 1 LIG1 0.0405 25 H 1.8363 -1.3191 2.5599 H 1 LIG1 0.0351 26 H 0.2818 -0.5725 2.3268 H 1 LIG1 0.0351 27 H 3.1519 -2.8942 1.7534 H 1 LIG1 0.0620 28 H 0.9080 -2.6500 -1.9373 H 1 LIG1 0.0620 29 H -0.7935 2.3155 -2.6120 H 1 LIG1 0.0626 30 H 4.5066 -4.7166 0.8025 H 1 LIG1 0.0618 31 H 2.2803 -4.4858 -2.8775 H 1 LIG1 0.0618 32 H -1.8179 -3.3423 3.1493 H 1 LIG1 0.0306 33 H -1.7842 -1.8859 2.1456 H 1 LIG1 0.0306 34 H -1.4327 -3.4645 1.4263 H 1 LIG1 0.0306 35 H 3.6683 4.0274 -1.2309 H 1 LIG1 0.0654 36 H 4.0826 -5.5244 -1.5117 H 1 LIG1 0.0618 37 H -0.0013 4.5111 -3.4336 H 1 LIG1 0.0618 38 H 2.2296 5.3730 -2.7464 H 1 LIG1 0.0619 39 H 3.2314 -0.9764 1.3016 H 1 LIG1 0.2953 @BOND 1 1 10 ar 2 1 15 ar 3 2 10 1 4 2 39 1 5 3 9 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 24 1 11 6 9 ar 12 6 10 ar 13 7 12 1 14 7 25 1 15 7 26 1 16 8 13 ar 17 8 14 ar 18 9 11 ar 19 11 15 ar 20 11 16 ar 21 12 19 1 22 13 17 ar 23 13 27 1 24 14 18 ar 25 14 28 1 26 15 20 ar 27 16 22 ar 28 16 29 1 29 17 21 ar 30 17 30 1 31 18 21 ar 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 23 ar 37 20 35 1 38 21 36 1 39 22 23 ar 40 22 37 1 41 23 38 1 @MOLECULE WARFARIN 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.8763 2.2757 0.9683 O.2 1 LIG1 -0.4245 2 O 1.7087 0.7299 2.6330 O.3 1 LIG1 -0.4797 3 O 1.0992 -0.5204 -1.9019 O.2 1 LIG1 -0.2866 4 O -0.8244 -4.3122 0.4226 O.2 1 LIG1 -0.2977 5 C 1.1322 -1.4851 0.8213 C.3 1 LIG1 0.0262 6 C 1.3868 -0.0206 0.4182 C.ar 1 LIG1 0.0875 7 C -0.2973 -1.9614 0.4490 C.3 1 LIG1 0.0167 8 C 2.2701 -2.4158 0.3901 C.ar 1 LIG1 -0.0392 9 C 1.3380 0.3171 -1.0314 C.ar 1 LIG1 0.2000 10 C 1.6487 0.9655 1.3150 C.ar 1 LIG1 0.2920 11 C 1.5933 1.7323 -1.3834 C.ar 1 LIG1 0.0645 12 C -0.6898 -3.2923 1.0952 C.2 1 LIG1 0.1312 13 C 2.1824 -3.2271 -0.7656 C.ar 1 LIG1 -0.0580 14 C 3.4498 -2.4565 1.1659 C.ar 1 LIG1 -0.0580 15 C 1.8544 2.6570 -0.3501 C.ar 1 LIG1 0.1426 16 C 1.5797 2.1668 -2.7285 C.ar 1 LIG1 -0.0474 17 C 3.2522 -4.0664 -1.1319 C.ar 1 LIG1 -0.0615 18 C 4.5199 -3.2954 0.7998 C.ar 1 LIG1 -0.0615 19 C -0.9236 -3.3060 2.6012 C.3 1 LIG1 -0.0060 20 C 2.1000 4.0085 -0.6658 C.ar 1 LIG1 -0.0185 21 C 4.4212 -4.1019 -0.3492 C.ar 1 LIG1 -0.0617 22 C 1.8257 3.5184 -3.0376 C.ar 1 LIG1 -0.0609 23 C 2.0860 4.4398 -2.0059 C.ar 1 LIG1 -0.0582 24 H 1.1596 -1.5298 1.9092 H 1 LIG1 0.0405 25 H -1.0216 -1.2142 0.7741 H 1 LIG1 0.0351 26 H -0.4197 -2.0499 -0.6297 H 1 LIG1 0.0351 27 H 1.2981 -3.2137 -1.3845 H 1 LIG1 0.0620 28 H 3.5399 -1.8399 2.0484 H 1 LIG1 0.0620 29 H 1.3816 1.4709 -3.5311 H 1 LIG1 0.0626 30 H 3.1753 -4.6826 -2.0155 H 1 LIG1 0.0618 31 H 5.4172 -3.3192 1.4006 H 1 LIG1 0.0618 32 H -1.6759 -4.0506 2.8620 H 1 LIG1 0.0306 33 H 0.0015 -3.5513 3.1228 H 1 LIG1 0.0306 34 H -1.2690 -2.3312 2.9454 H 1 LIG1 0.0306 35 H 2.2999 4.7172 0.1243 H 1 LIG1 0.0654 36 H 5.2416 -4.7455 -0.6309 H 1 LIG1 0.0618 37 H 1.8148 3.8478 -4.0662 H 1 LIG1 0.0618 38 H 2.2749 5.4767 -2.2420 H 1 LIG1 0.0619 39 H 1.5443 -0.1901 2.7688 H 1 LIG1 0.2953 @BOND 1 1 10 ar 2 1 15 ar 3 2 10 1 4 2 39 1 5 3 9 2 6 4 12 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 24 1 11 6 9 ar 12 6 10 ar 13 7 12 1 14 7 25 1 15 7 26 1 16 8 13 ar 17 8 14 ar 18 9 11 ar 19 11 15 ar 20 11 16 ar 21 12 19 1 22 13 17 ar 23 13 27 1 24 14 18 ar 25 14 28 1 26 15 20 ar 27 16 22 ar 28 16 29 1 29 17 21 ar 30 17 30 1 31 18 21 ar 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 23 ar 37 20 35 1 38 21 36 1 39 22 23 ar 40 22 37 1 41 23 38 1 @MOLECULE GLUTETHIMIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4111 -0.9674 -1.2840 O.2 1 LIG1 -0.2744 2 O 0.1067 3.0364 0.6362 O.2 1 LIG1 -0.2754 3 N -0.1101 0.9985 -0.2769 N.am 1 LIG1 -0.2557 4 C 1.5130 -0.8796 0.1855 C.3 1 LIG1 0.0724 5 C 1.8748 -0.0337 1.4348 C.3 1 LIG1 -0.0267 6 C 2.6960 -0.8085 -0.8369 C.3 1 LIG1 -0.0378 7 C 1.2250 -2.3180 0.6904 C.ar 1 LIG1 -0.0324 8 C 1.8296 1.4812 1.1948 C.3 1 LIG1 0.0256 9 C 0.2548 -0.2767 -0.5131 C.2 1 LIG1 0.2297 10 C 0.5320 1.8924 0.4953 C.2 1 LIG1 0.2193 11 C 2.5569 -1.6266 -2.1379 C.3 1 LIG1 -0.0640 12 C -0.0280 -2.6466 1.2718 C.ar 1 LIG1 -0.0576 13 C 2.2259 -3.3227 0.6741 C.ar 1 LIG1 -0.0576 14 C -0.2869 -3.9384 1.7680 C.ar 1 LIG1 -0.0615 15 C 1.9687 -4.6156 1.1696 C.ar 1 LIG1 -0.0615 16 C 0.7101 -4.9275 1.7119 C.ar 1 LIG1 -0.0617 17 H 1.1770 -0.2582 2.2437 H 1 LIG1 0.0283 18 H 2.8569 -0.3188 1.8140 H 1 LIG1 0.0283 19 H 2.8557 0.2289 -1.1324 H 1 LIG1 0.0276 20 H 3.6265 -1.0910 -0.3446 H 1 LIG1 0.0276 21 H 1.9179 2.0126 2.1431 H 1 LIG1 0.0359 22 H 2.6713 1.7996 0.5797 H 1 LIG1 0.0359 23 H -0.9466 1.3208 -0.7401 H 1 LIG1 0.1575 24 H 3.4776 -1.5723 -2.7189 H 1 LIG1 0.0230 25 H 2.3540 -2.6799 -1.9508 H 1 LIG1 0.0230 26 H 1.7591 -1.2441 -2.7739 H 1 LIG1 0.0230 27 H -0.8109 -1.9069 1.3500 H 1 LIG1 0.0621 28 H 3.2121 -3.1264 0.2849 H 1 LIG1 0.0621 29 H -1.2508 -4.1680 2.1977 H 1 LIG1 0.0618 30 H 2.7429 -5.3681 1.1382 H 1 LIG1 0.0618 31 H 0.5138 -5.9185 2.0938 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 9 am 4 3 10 am 5 3 23 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 17 1 12 5 18 1 13 6 11 1 14 6 19 1 15 6 20 1 16 7 12 ar 17 7 13 ar 18 8 10 1 19 8 21 1 20 8 22 1 21 11 24 1 22 11 25 1 23 11 26 1 24 12 14 ar 25 12 27 1 26 13 15 ar 27 13 28 1 28 14 16 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE GLUTETHIMIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0040 -0.3916 2.1636 O.2 1 LIG1 -0.2744 2 O -0.0107 2.7964 -0.9704 O.2 1 LIG1 -0.2754 3 N 0.0241 1.1517 0.5552 N.am 1 LIG1 -0.2557 4 C 1.5455 -0.8540 0.3596 C.3 1 LIG1 0.0724 5 C 1.6037 -0.4524 -1.1380 C.3 1 LIG1 -0.0267 6 C 2.9234 -0.5290 1.0272 C.3 1 LIG1 -0.0378 7 C 1.1845 -2.3622 0.4021 C.ar 1 LIG1 -0.0324 8 C 1.5796 1.0631 -1.3772 C.3 1 LIG1 0.0256 9 C 0.4599 -0.0049 1.0912 C.2 1 LIG1 0.2297 10 C 0.4601 1.7322 -0.5765 C.2 1 LIG1 0.2193 11 C 3.0929 -0.8982 2.5159 C.3 1 LIG1 -0.0640 12 C 2.1856 -3.3606 0.5140 C.ar 1 LIG1 -0.0576 13 C -0.1585 -2.7922 0.2364 C.ar 1 LIG1 -0.0576 14 C 1.8532 -4.7290 0.5131 C.ar 1 LIG1 -0.0615 15 C -0.4927 -4.1598 0.2349 C.ar 1 LIG1 -0.0615 16 C 0.5129 -5.1310 0.3796 C.ar 1 LIG1 -0.0617 17 H 2.4838 -0.8878 -1.6130 H 1 LIG1 0.0283 18 H 0.7495 -0.8810 -1.6655 H 1 LIG1 0.0283 19 H 3.7279 -0.9946 0.4580 H 1 LIG1 0.0276 20 H 3.1220 0.5399 0.9430 H 1 LIG1 0.0276 21 H 2.5292 1.5142 -1.0895 H 1 LIG1 0.0359 22 H 1.4445 1.2717 -2.4391 H 1 LIG1 0.0359 23 H -0.6961 1.6411 1.0649 H 1 LIG1 0.1575 24 H 4.1179 -0.7126 2.8370 H 1 LIG1 0.0230 25 H 2.4474 -0.2995 3.1580 H 1 LIG1 0.0230 26 H 2.8762 -1.9466 2.7148 H 1 LIG1 0.0230 27 H 3.2289 -3.1023 0.6005 H 1 LIG1 0.0621 28 H -0.9549 -2.0752 0.1026 H 1 LIG1 0.0621 29 H 2.6310 -5.4722 0.6094 H 1 LIG1 0.0618 30 H -1.5224 -4.4632 0.1164 H 1 LIG1 0.0618 31 H 0.2585 -6.1806 0.3768 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 9 am 4 3 10 am 5 3 23 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 9 1 10 5 8 1 11 5 17 1 12 5 18 1 13 6 11 1 14 6 19 1 15 6 20 1 16 7 12 ar 17 7 13 ar 18 8 10 1 19 8 21 1 20 8 22 1 21 11 24 1 22 11 25 1 23 11 26 1 24 12 14 ar 25 12 27 1 26 13 15 ar 27 13 28 1 28 14 16 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE PROCYCLIDINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0682 2.0760 -0.7660 C.3 1 LIG1 0.0949 2 C 0.0074 0.6694 -1.4484 C.3 1 LIG1 -0.0068 3 N -0.0656 -1.8112 -1.3068 N.3 1 LIG1 -0.3022 4 C 1.4819 2.4762 -0.2938 C.ar 1 LIG1 -0.0158 5 C -0.0713 -0.5753 -0.5306 C.3 1 LIG1 0.0018 6 C -1.0186 2.2126 0.3683 C.3 1 LIG1 -0.0079 7 O -0.3091 2.9157 -1.8451 O.3 1 LIG1 -0.3836 8 C -0.3729 -2.9612 -0.4671 C.3 1 LIG1 -0.0011 9 C 1.2444 -2.1341 -1.8615 C.3 1 LIG1 -0.0011 10 C 1.7636 3.8406 -0.0411 C.ar 1 LIG1 -0.0558 11 C 2.5298 1.5375 -0.1203 C.ar 1 LIG1 -0.0558 12 C -0.5116 1.8015 1.7774 C.3 1 LIG1 -0.0473 13 C -1.6962 3.6070 0.4859 C.3 1 LIG1 -0.0473 14 C 1.1189 -3.6077 -2.2506 C.3 1 LIG1 -0.0390 15 C 0.0306 -4.1553 -1.3315 C.3 1 LIG1 -0.0390 16 C 3.8039 1.9482 0.3173 C.ar 1 LIG1 -0.0614 17 C 3.0363 4.2533 0.3969 C.ar 1 LIG1 -0.0614 18 C -2.8287 3.6100 1.5274 C.3 1 LIG1 -0.0527 19 C -1.6450 1.7860 2.8147 C.3 1 LIG1 -0.0527 20 C 4.0580 3.3056 0.5813 C.ar 1 LIG1 -0.0617 21 C -2.3268 3.1575 2.9052 C.3 1 LIG1 -0.0530 22 H 0.8350 0.5820 -2.1529 H 1 LIG1 0.0309 23 H -0.8915 0.6200 -2.0671 H 1 LIG1 0.0309 24 H -1.0062 -0.5441 0.0292 H 1 LIG1 0.0427 25 H 0.7266 -0.6046 0.2090 H 1 LIG1 0.0427 26 H -1.8358 1.5428 0.0978 H 1 LIG1 0.0332 27 H 0.3155 2.8003 -2.5447 H 1 LIG1 0.2106 28 H 0.2327 -2.9365 0.4407 H 1 LIG1 0.0426 29 H -1.4241 -2.9880 -0.1779 H 1 LIG1 0.0426 30 H 1.5048 -1.5050 -2.7127 H 1 LIG1 0.0426 31 H 2.0156 -2.0158 -1.0982 H 1 LIG1 0.0426 32 H 1.0018 4.5902 -0.1890 H 1 LIG1 0.0621 33 H 2.3945 0.4904 -0.3286 H 1 LIG1 0.0621 34 H -0.0428 0.8204 1.7581 H 1 LIG1 0.0269 35 H 0.2594 2.4944 2.1164 H 1 LIG1 0.0269 36 H -0.9641 4.3640 0.7621 H 1 LIG1 0.0269 37 H -2.1229 3.9195 -0.4671 H 1 LIG1 0.0269 38 H 0.8132 -3.7035 -3.2932 H 1 LIG1 0.0278 39 H 2.0661 -4.1342 -2.1306 H 1 LIG1 0.0278 40 H 0.3807 -4.9906 -0.7243 H 1 LIG1 0.0278 41 H -0.8185 -4.5032 -1.9211 H 1 LIG1 0.0278 42 H 4.5899 1.2187 0.4459 H 1 LIG1 0.0618 43 H 3.2286 5.2989 0.5876 H 1 LIG1 0.0618 44 H -3.2617 4.6080 1.6012 H 1 LIG1 0.0265 45 H -3.6315 2.9501 1.1961 H 1 LIG1 0.0265 46 H -2.3790 1.0253 2.5458 H 1 LIG1 0.0265 47 H -1.2506 1.5039 3.7914 H 1 LIG1 0.0265 48 H 5.0357 3.6198 0.9157 H 1 LIG1 0.0618 49 H -1.6220 3.8919 3.2973 H 1 LIG1 0.0265 50 H -3.1572 3.1166 3.6107 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 24 1 14 5 25 1 15 6 12 1 16 6 13 1 17 6 26 1 18 7 27 1 19 8 15 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 17 ar 26 10 32 1 27 11 16 ar 28 11 33 1 29 12 19 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 38 1 37 14 39 1 38 15 40 1 39 15 41 1 40 16 20 ar 41 16 42 1 42 17 20 ar 43 17 43 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 @MOLECULE PROCYCLIDINE 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8410 1.1858 1.4213 C.3 1 LIG1 0.0949 2 C 0.7814 -0.2648 0.8601 C.3 1 LIG1 -0.0068 3 N 0.6182 -1.8095 -1.0810 N.3 1 LIG1 -0.3022 4 C 1.8789 2.0555 0.6750 C.ar 1 LIG1 -0.0158 5 C 0.7444 -0.4124 -0.6779 C.3 1 LIG1 0.0018 6 C -0.5707 1.8555 1.6330 C.3 1 LIG1 -0.0079 7 O 1.2527 0.9732 2.7644 O.3 1 LIG1 -0.3836 8 C 0.8070 -1.9602 -2.5174 C.3 1 LIG1 -0.0011 9 C -0.7162 -2.3529 -0.8530 C.3 1 LIG1 -0.0011 10 C 1.5715 2.6735 -0.5618 C.ar 1 LIG1 -0.0558 11 C 3.1854 2.2326 1.1979 C.ar 1 LIG1 -0.0558 12 C -0.4973 3.3657 1.9758 C.3 1 LIG1 -0.0473 13 C -1.6314 1.6163 0.5266 C.3 1 LIG1 -0.0473 14 C -0.7385 -3.6247 -1.7019 C.3 1 LIG1 -0.0390 15 C 0.2880 -3.3694 -2.8019 C.3 1 LIG1 -0.0390 16 C 4.1392 3.0164 0.5205 C.ar 1 LIG1 -0.0614 17 C 2.5236 3.4576 -1.2408 C.ar 1 LIG1 -0.0614 18 C -3.0020 2.1965 0.9157 C.3 1 LIG1 -0.0527 19 C -1.8715 3.9325 2.3658 C.3 1 LIG1 -0.0527 20 C 3.8086 3.6331 -0.6987 C.ar 1 LIG1 -0.0617 21 C -2.9046 3.6902 1.2566 C.3 1 LIG1 -0.0530 22 H -0.0549 -0.7881 1.3240 H 1 LIG1 0.0309 23 H 1.6726 -0.8040 1.1877 H 1 LIG1 0.0309 24 H 1.6791 -0.0307 -1.0900 H 1 LIG1 0.0427 25 H -0.0566 0.1750 -1.1245 H 1 LIG1 0.0427 26 H -1.0189 1.3646 2.5006 H 1 LIG1 0.0332 27 H 1.2734 1.8092 3.2041 H 1 LIG1 0.2106 28 H 0.2046 -1.2255 -3.0549 H 1 LIG1 0.0426 29 H 1.8495 -1.8292 -2.8095 H 1 LIG1 0.0426 30 H -0.9094 -2.5579 0.2000 H 1 LIG1 0.0426 31 H -1.4735 -1.6533 -1.2114 H 1 LIG1 0.0426 32 H 0.6044 2.5512 -1.0164 H 1 LIG1 0.0621 33 H 3.4837 1.7663 2.1249 H 1 LIG1 0.0621 34 H 0.2026 3.5333 2.7948 H 1 LIG1 0.0269 35 H -0.1178 3.9345 1.1277 H 1 LIG1 0.0269 36 H -1.3292 2.0604 -0.4179 H 1 LIG1 0.0269 37 H -1.7617 0.5505 0.3435 H 1 LIG1 0.0269 38 H -0.4427 -4.4884 -1.1051 H 1 LIG1 0.0278 39 H -1.7340 -3.8202 -2.1015 H 1 LIG1 0.0278 40 H -0.1446 -3.4443 -3.7999 H 1 LIG1 0.0278 41 H 1.0995 -4.0951 -2.7336 H 1 LIG1 0.0278 42 H 5.1281 3.1411 0.9367 H 1 LIG1 0.0618 43 H 2.2674 3.9217 -2.1818 H 1 LIG1 0.0618 44 H -3.7117 2.0479 0.1014 H 1 LIG1 0.0265 45 H -3.4001 1.6520 1.7730 H 1 LIG1 0.0265 46 H -2.2113 3.4680 3.2923 H 1 LIG1 0.0265 47 H -1.7885 5.0007 2.5684 H 1 LIG1 0.0265 48 H 4.5402 4.2332 -1.2195 H 1 LIG1 0.0618 49 H -2.6249 4.2527 0.3649 H 1 LIG1 0.0265 50 H -3.8799 4.0659 1.5672 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 5 1 6 2 22 1 7 2 23 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 10 ar 12 4 11 ar 13 5 24 1 14 5 25 1 15 6 12 1 16 6 13 1 17 6 26 1 18 7 27 1 19 8 15 1 20 8 28 1 21 8 29 1 22 9 14 1 23 9 30 1 24 9 31 1 25 10 17 ar 26 10 32 1 27 11 16 ar 28 11 33 1 29 12 19 1 30 12 34 1 31 12 35 1 32 13 18 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 38 1 37 14 39 1 38 15 40 1 39 15 41 1 40 16 20 ar 41 16 42 1 42 17 20 ar 43 17 43 1 44 18 21 1 45 18 44 1 46 18 45 1 47 19 21 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 @MOLECULE ETHCHLORVYNOL 18 17 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.3306 -0.4670 -3.4740 Cl 1 LIG1 -0.0921 2 O 0.4797 1.7179 0.0852 O.3 1 LIG1 -0.3730 3 C 0.3040 0.3133 0.0701 C.3 1 LIG1 0.1456 4 C -1.2207 0.0437 0.0820 C.3 1 LIG1 -0.0117 5 C -1.9825 0.5714 -1.1467 C.3 1 LIG1 -0.0614 6 C 0.9549 -0.3060 -1.1625 C.2 1 LIG1 -0.0297 7 C 0.9265 -0.2634 1.2762 C.1 1 LIG1 -0.0667 8 C 1.6409 0.3455 -2.1177 C.2 1 LIG1 0.0043 9 C 1.4319 -0.7399 2.2809 C.1 1 LIG1 -0.1160 10 H -1.4005 -1.0305 0.1550 H 1 LIG1 0.0303 11 H -1.6660 0.4785 0.9788 H 1 LIG1 0.0303 12 H -3.0468 0.3520 -1.0600 H 1 LIG1 0.0231 13 H -1.8797 1.6514 -1.2525 H 1 LIG1 0.0231 14 H -1.6297 0.1090 -2.0687 H 1 LIG1 0.0231 15 H 0.8384 -1.3761 -1.2600 H 1 LIG1 0.0619 16 H -0.3648 2.1250 -0.0330 H 1 LIG1 0.2117 17 H 1.8035 1.4130 -2.0979 H 1 LIG1 0.0744 18 H 1.8756 -1.1524 3.1590 H 1 LIG1 0.1229 @BOND 1 1 8 1 2 2 16 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 8 2 14 6 15 1 15 7 9 3 16 8 17 1 17 9 18 1 @MOLECULE ETHCHLORVYNOL 18 17 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.4351 0.2234 -3.4475 Cl 1 LIG1 -0.0921 2 O 0.2078 -1.6716 0.0619 O.3 1 LIG1 -0.3730 3 C 0.2556 -0.2568 0.0590 C.3 1 LIG1 0.1456 4 C -1.2076 0.2495 0.0521 C.3 1 LIG1 -0.0117 5 C -2.0237 -0.1417 -1.1928 C.3 1 LIG1 -0.0614 6 C 1.0151 0.2622 -1.1576 C.2 1 LIG1 -0.0297 7 C 0.9421 0.2048 1.2798 C.1 1 LIG1 -0.0667 8 C 1.6050 -0.4813 -2.1097 C.2 1 LIG1 0.0043 9 C 1.5003 0.5876 2.2966 C.1 1 LIG1 -0.1160 10 H -1.7298 -0.1171 0.9379 H 1 LIG1 0.0303 11 H -1.2173 1.3379 0.1338 H 1 LIG1 0.0303 12 H -3.0414 0.2419 -1.1189 H 1 LIG1 0.0231 13 H -1.5881 0.2669 -2.1047 H 1 LIG1 0.0231 14 H -2.0904 -1.2235 -1.3084 H 1 LIG1 0.0231 15 H 1.0700 1.3381 -1.2455 H 1 LIG1 0.0619 16 H -0.6882 -1.9397 -0.0725 H 1 LIG1 0.2117 17 H 1.5972 -1.5613 -2.0988 H 1 LIG1 0.0744 18 H 1.9896 0.9179 3.1852 H 1 LIG1 0.1229 @BOND 1 1 8 1 2 2 16 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 8 2 14 6 15 1 15 7 9 3 16 8 17 1 17 9 18 1 @MOLECULE AMPHETAMINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2892 0.1350 -1.6075 N.3 1 LIG1 -0.3272 2 C -0.2285 0.5653 -0.3224 C.3 1 LIG1 0.0060 3 C -1.3674 -0.3838 0.0983 C.3 1 LIG1 -0.0127 4 C -2.0273 0.0166 1.4064 C.ar 1 LIG1 -0.0459 5 C 0.9347 0.6116 0.6809 C.3 1 LIG1 -0.0496 6 C -2.9286 1.1017 1.4394 C.ar 1 LIG1 -0.0585 7 C -1.7444 -0.6917 2.5938 C.ar 1 LIG1 -0.0585 8 C -3.5408 1.4772 2.6511 C.ar 1 LIG1 -0.0615 9 C -2.3567 -0.3155 3.8053 C.ar 1 LIG1 -0.0615 10 C -3.2548 0.7689 3.8342 C.ar 1 LIG1 -0.0617 11 H -0.6283 1.5723 -0.4472 H 1 LIG1 0.0459 12 H -2.1373 -0.4076 -0.6744 H 1 LIG1 0.0328 13 H -0.9927 -1.4052 0.1825 H 1 LIG1 0.0328 14 H 0.6078 0.9926 1.6485 H 1 LIG1 0.0245 15 H 1.3614 -0.3792 0.8418 H 1 LIG1 0.0245 16 H 1.7334 1.2662 0.3304 H 1 LIG1 0.0245 17 H -3.1513 1.6493 0.5353 H 1 LIG1 0.0620 18 H -1.0546 -1.5229 2.5802 H 1 LIG1 0.0620 19 H 1.0048 0.7759 -1.9197 H 1 LIG1 0.1185 20 H -0.4454 0.1631 -2.3002 H 1 LIG1 0.1185 21 H -4.2296 2.3088 2.6728 H 1 LIG1 0.0618 22 H -2.1368 -0.8587 4.7125 H 1 LIG1 0.0618 23 H -3.7241 1.0571 4.7634 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 1 20 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 8 ar 16 6 17 1 17 7 9 ar 18 7 18 1 19 8 10 ar 20 8 21 1 21 9 10 ar 22 9 22 1 23 10 23 1 @MOLECULE AMPHETAMINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.4264 -0.1463 -1.5207 N.3 1 LIG1 -0.3272 2 C -0.0350 -0.1884 -0.1459 C.3 1 LIG1 0.0060 3 C -1.5147 0.2403 -0.1042 C.3 1 LIG1 -0.0127 4 C -2.1192 0.1688 1.2873 C.ar 1 LIG1 -0.0459 5 C 0.8862 0.7003 0.7046 C.3 1 LIG1 -0.0496 6 C -2.3308 1.3475 2.0340 C.ar 1 LIG1 -0.0585 7 C -2.4725 -1.0801 1.8403 C.ar 1 LIG1 -0.0585 8 C -2.8894 1.2766 3.3252 C.ar 1 LIG1 -0.0615 9 C -3.0314 -1.1504 3.1314 C.ar 1 LIG1 -0.0615 10 C -3.2398 0.0279 3.8741 C.ar 1 LIG1 -0.0617 11 H 0.0498 -1.2192 0.2001 H 1 LIG1 0.0459 12 H -1.6223 1.2548 -0.4915 H 1 LIG1 0.0328 13 H -2.1062 -0.3981 -0.7622 H 1 LIG1 0.0328 14 H 0.6193 0.6508 1.7605 H 1 LIG1 0.0245 15 H 1.9270 0.3857 0.6208 H 1 LIG1 0.0245 16 H 0.8273 1.7449 0.3965 H 1 LIG1 0.0245 17 H -2.0623 2.3088 1.6209 H 1 LIG1 0.0620 18 H -2.3143 -1.9875 1.2758 H 1 LIG1 0.0620 19 H 1.3816 -0.4709 -1.5708 H 1 LIG1 0.1185 20 H -0.1229 -0.7776 -2.0865 H 1 LIG1 0.1185 21 H -3.0487 2.1804 3.8946 H 1 LIG1 0.0618 22 H -3.2999 -2.1083 3.5519 H 1 LIG1 0.0618 23 H -3.6680 -0.0261 4.8642 H 1 LIG1 0.0618 @BOND 1 1 19 1 2 1 20 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 4 1 8 3 12 1 9 3 13 1 10 4 6 ar 11 4 7 ar 12 5 14 1 13 5 15 1 14 5 16 1 15 6 8 ar 16 6 17 1 17 7 9 ar 18 7 18 1 19 8 10 ar 20 8 21 1 21 9 10 ar 22 9 22 1 23 10 23 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2378 1.5888 0.8586 C.2 1 LIG1 0.3490 2 N 2.5403 4.3007 -2.5678 N.4 1 LIG1 0.2438 3 C 0.5967 0.1853 0.9965 C.3 1 LIG1 0.2134 4 O 2.0823 1.6719 -0.1939 O.3 1 LIG1 -0.4532 5 C 2.7525 2.8903 -0.4906 C.3 1 LIG1 0.1457 6 C 1.8479 3.8430 -1.3235 C.3 1 LIG1 0.0079 7 O 0.9774 2.5179 1.6261 O.2 1 LIG1 -0.2468 8 C 4.0436 2.5910 -1.2789 C.3 1 LIG1 0.0108 9 C -0.1979 0.0907 2.3158 C.ar 1 LIG1 -0.0008 10 C -0.3285 -0.1412 -0.1975 C.ar 1 LIG1 -0.0008 11 C 2.8116 3.1070 -3.4276 C.3 1 LIG1 -0.0298 12 C 3.8434 4.9365 -2.1967 C.3 1 LIG1 -0.0298 13 C 3.6694 2.0567 -2.6763 C.3 1 LIG1 -0.0059 14 C 4.7778 3.9298 -1.4755 C.3 1 LIG1 -0.0059 15 O 1.6867 -0.7263 0.9940 O.3 1 LIG1 -0.3698 16 C 1.6876 5.2715 -3.2973 C.3 1 LIG1 -0.0411 17 C -0.5595 -1.4942 -0.5465 C.ar 1 LIG1 -0.0550 18 C -1.4938 0.6547 2.4207 C.ar 1 LIG1 -0.0550 19 C -0.9898 0.8656 -0.9492 C.ar 1 LIG1 -0.0550 20 C 0.3519 -0.5432 3.4583 C.ar 1 LIG1 -0.0550 21 C -1.8305 0.5278 -2.0271 C.ar 1 LIG1 -0.0614 22 C -0.3761 -0.6212 4.6613 C.ar 1 LIG1 -0.0614 23 C -2.2217 0.5769 3.6234 C.ar 1 LIG1 -0.0614 24 C -1.4005 -1.8324 -1.6239 C.ar 1 LIG1 -0.0614 25 C -1.6643 -0.0631 4.7447 C.ar 1 LIG1 -0.0617 26 C -2.0339 -0.8213 -2.3681 C.ar 1 LIG1 -0.0617 27 H 3.0364 3.3812 0.4421 H 1 LIG1 0.0791 28 H 1.5676 4.7006 -0.7099 H 1 LIG1 0.0852 29 H 0.9144 3.3474 -1.5955 H 1 LIG1 0.0852 30 H 4.6738 1.8803 -0.7429 H 1 LIG1 0.0342 31 H 1.8712 2.6531 -3.7453 H 1 LIG1 0.0815 32 H 3.3243 3.4180 -4.3396 H 1 LIG1 0.0815 33 H 4.3391 5.3221 -3.0893 H 1 LIG1 0.0815 34 H 3.6613 5.7982 -1.5520 H 1 LIG1 0.0815 35 H 4.5706 1.8318 -3.2480 H 1 LIG1 0.0321 36 H 3.1229 1.1167 -2.5906 H 1 LIG1 0.0321 37 H 5.0952 4.3345 -0.5136 H 1 LIG1 0.0321 38 H 5.6874 3.7767 -2.0579 H 1 LIG1 0.0321 39 H 2.1396 -0.6390 0.1692 H 1 LIG1 0.2117 40 H 0.7298 4.8263 -3.5705 H 1 LIG1 0.0778 41 H 1.4828 6.1519 -2.6864 H 1 LIG1 0.0778 42 H 2.1717 5.6087 -4.2150 H 1 LIG1 0.0778 43 H -0.0938 -2.2898 0.0167 H 1 LIG1 0.0621 44 H -1.9425 1.1610 1.5799 H 1 LIG1 0.0621 45 H -0.8745 1.9112 -0.7067 H 1 LIG1 0.0621 46 H 1.3408 -0.9760 3.4317 H 1 LIG1 0.0621 47 H -2.3251 1.3059 -2.5897 H 1 LIG1 0.0618 48 H 0.0566 -1.1090 5.5222 H 1 LIG1 0.0618 49 H -3.2085 1.0116 3.6856 H 1 LIG1 0.0618 50 H -1.5622 -2.8700 -1.8768 H 1 LIG1 0.0618 51 H -2.2219 -0.1224 5.6678 H 1 LIG1 0.0618 52 H -2.6807 -1.0803 -3.1934 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9492 2.1966 1.5987 C.2 1 LIG1 0.3490 2 N 2.5817 3.9765 -2.5960 N.4 1 LIG1 0.2438 3 C 0.5855 0.7063 1.2967 C.3 1 LIG1 0.2134 4 O 1.6615 2.9221 0.6786 O.3 1 LIG1 -0.4532 5 C 2.0701 2.5020 -0.6225 C.3 1 LIG1 0.1457 6 C 1.5019 3.4751 -1.6902 C.3 1 LIG1 0.0079 7 O 0.6135 2.7173 2.6622 O.2 1 LIG1 -0.2468 8 C 3.6098 2.4796 -0.7125 C.3 1 LIG1 0.0108 9 C -0.1248 0.0878 2.5240 C.ar 1 LIG1 -0.0008 10 C -0.3406 0.5516 0.0682 C.ar 1 LIG1 -0.0008 11 C 3.2971 2.8074 -3.1978 C.3 1 LIG1 -0.0298 12 C 3.5538 4.7714 -1.7829 C.3 1 LIG1 -0.0298 13 C 3.9720 1.9350 -2.1062 C.3 1 LIG1 -0.0059 14 C 4.1433 3.9238 -0.6262 C.3 1 LIG1 -0.0059 15 O 1.8165 0.0334 1.0620 O.3 1 LIG1 -0.3698 16 C 1.9974 4.8235 -3.6650 C.3 1 LIG1 -0.0411 17 C -0.3336 -0.6628 -0.6599 C.ar 1 LIG1 -0.0550 18 C -1.4876 0.3742 2.7915 C.ar 1 LIG1 -0.0550 19 C -1.2209 1.5818 -0.3542 C.ar 1 LIG1 -0.0550 20 C 0.5663 -0.7640 3.4233 C.ar 1 LIG1 -0.0550 21 C -2.0455 1.4088 -1.4822 C.ar 1 LIG1 -0.0614 22 C -0.0865 -1.3195 4.5408 C.ar 1 LIG1 -0.0614 23 C -2.1404 -0.1809 3.9087 C.ar 1 LIG1 -0.0614 24 C -1.1586 -0.8360 -1.7875 C.ar 1 LIG1 -0.0614 25 C -1.4410 -1.0305 4.7837 C.ar 1 LIG1 -0.0617 26 C -2.0126 0.2014 -2.2023 C.ar 1 LIG1 -0.0617 27 H 1.7178 1.5065 -0.8717 H 1 LIG1 0.0791 28 H 0.7322 2.9635 -2.2703 H 1 LIG1 0.0852 29 H 1.0067 4.3230 -1.2129 H 1 LIG1 0.0852 30 H 4.0409 1.8550 0.0708 H 1 LIG1 0.0342 31 H 2.5925 2.2021 -3.7709 H 1 LIG1 0.0815 32 H 4.0503 3.1537 -3.9076 H 1 LIG1 0.0815 33 H 4.3599 5.1337 -2.4232 H 1 LIG1 0.0815 34 H 3.0651 5.6583 -1.3756 H 1 LIG1 0.0815 35 H 5.0547 1.9365 -2.2391 H 1 LIG1 0.0321 36 H 3.6534 0.8964 -2.2050 H 1 LIG1 0.0321 37 H 3.8839 4.3675 0.3358 H 1 LIG1 0.0321 38 H 5.2328 3.9279 -0.6771 H 1 LIG1 0.0321 39 H 2.2091 0.3790 0.2771 H 1 LIG1 0.2117 40 H 1.4647 5.6772 -3.2435 H 1 LIG1 0.0778 41 H 2.7722 5.2096 -4.3290 H 1 LIG1 0.0778 42 H 1.2901 4.2574 -4.2729 H 1 LIG1 0.0778 43 H 0.3064 -1.4781 -0.3555 H 1 LIG1 0.0621 44 H -2.0485 1.0321 2.1460 H 1 LIG1 0.0621 45 H -1.2816 2.5182 0.1801 H 1 LIG1 0.0621 46 H 1.6086 -1.0036 3.2757 H 1 LIG1 0.0621 47 H -2.7079 2.2035 -1.7928 H 1 LIG1 0.0618 48 H 0.4553 -1.9673 5.2141 H 1 LIG1 0.0618 49 H -3.1791 0.0489 4.0955 H 1 LIG1 0.0618 50 H -1.1382 -1.7683 -2.3326 H 1 LIG1 0.0618 51 H -1.9408 -1.4559 5.6415 H 1 LIG1 0.0618 52 H -2.6471 0.0681 -3.0662 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.2433 1.5281 0.8936 C.2 1 LIG1 0.3490 2 N 2.6331 4.1952 -2.5337 N.4 1 LIG1 0.2438 3 C 0.5631 0.1432 1.0320 C.3 1 LIG1 0.2134 4 O 2.0937 1.5855 -0.1559 O.3 1 LIG1 -0.4532 5 C 2.7984 2.7842 -0.4526 C.3 1 LIG1 0.1457 6 C 1.9236 3.7596 -1.2911 C.3 1 LIG1 0.0079 7 O 1.0060 2.4658 1.6582 O.2 1 LIG1 -0.2468 8 C 4.0837 2.4475 -1.2354 C.3 1 LIG1 0.0108 9 C -0.2387 0.0735 2.3486 C.ar 1 LIG1 -0.0008 10 C -0.3664 -0.1602 -0.1647 C.ar 1 LIG1 -0.0008 11 C 2.8745 2.9925 -3.3899 C.3 1 LIG1 -0.0298 12 C 3.9519 4.7956 -2.1591 C.3 1 LIG1 -0.0298 13 C 3.7001 1.9206 -2.6330 C.3 1 LIG1 -0.0059 14 C 4.8554 3.7650 -1.4322 C.3 1 LIG1 -0.0059 15 O 1.6274 -0.7982 1.0355 O.3 1 LIG1 -0.3698 16 C 1.8103 5.1875 -3.2686 C.3 1 LIG1 -0.0411 17 C -0.6334 -1.5070 -0.5118 C.ar 1 LIG1 -0.0550 18 C -1.5187 0.6736 2.4475 C.ar 1 LIG1 -0.0550 19 C -0.9969 0.8629 -0.9209 C.ar 1 LIG1 -0.0550 20 C 0.2892 -0.5730 3.4943 C.ar 1 LIG1 -0.0550 21 C -1.8425 0.5461 -2.0012 C.ar 1 LIG1 -0.0614 22 C -0.4452 -0.6282 4.6948 C.ar 1 LIG1 -0.0614 23 C -2.2529 0.6186 3.6477 C.ar 1 LIG1 -0.0614 24 C -1.4795 -1.8242 -1.5916 C.ar 1 LIG1 -0.0614 25 C -1.7177 -0.0343 4.7723 C.ar 1 LIG1 -0.0617 26 C -2.0820 -0.7975 -2.3402 C.ar 1 LIG1 -0.0617 27 H 3.0923 3.2692 0.4800 H 1 LIG1 0.0791 28 H 0.9778 3.2894 -1.5655 H 1 LIG1 0.0852 29 H 1.6649 4.6260 -0.6804 H 1 LIG1 0.0852 30 H 4.6920 1.7209 -0.6954 H 1 LIG1 0.0342 31 H 1.9231 2.5640 -3.7101 H 1 LIG1 0.0815 32 H 3.3989 3.2871 -4.3006 H 1 LIG1 0.0815 33 H 4.4613 5.1652 -3.0507 H 1 LIG1 0.0815 34 H 3.7912 5.6634 -1.5170 H 1 LIG1 0.0815 35 H 4.5969 1.6695 -3.2008 H 1 LIG1 0.0321 36 H 3.1275 0.9962 -2.5474 H 1 LIG1 0.0321 37 H 5.1802 4.1630 -0.4699 H 1 LIG1 0.0321 38 H 5.7626 3.5855 -2.0107 H 1 LIG1 0.0321 39 H 2.0856 -0.7253 0.2122 H 1 LIG1 0.2117 40 H 0.8416 4.7683 -3.5444 H 1 LIG1 0.0778 41 H 2.3068 5.5090 -4.1852 H 1 LIG1 0.0778 42 H 1.6277 6.0746 -2.6604 H 1 LIG1 0.0778 43 H -0.1920 -2.3140 0.0548 H 1 LIG1 0.0621 44 H -1.9501 1.1903 1.6041 H 1 LIG1 0.0621 45 H -0.8536 1.9054 -0.6802 H 1 LIG1 0.0621 46 H 1.2657 -1.0332 3.4723 H 1 LIG1 0.0621 47 H -2.3134 1.3364 -2.5673 H 1 LIG1 0.0618 48 H -0.0294 -1.1261 5.5583 H 1 LIG1 0.0618 49 H -3.2275 1.0807 3.7054 H 1 LIG1 0.0618 50 H -1.6689 -2.8574 -1.8430 H 1 LIG1 0.0618 51 H -2.2801 -0.0762 5.6935 H 1 LIG1 0.0618 52 H -2.7327 -1.0403 -3.1674 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE CLIDINIUM 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 5.6115 2.5041 1.0104 C.2 1 LIG1 0.3490 2 N 5.4270 0.5948 -3.1057 N.4 1 LIG1 0.2438 3 C 5.5260 1.9462 2.4556 C.3 1 LIG1 0.2134 4 O 4.8066 1.8468 0.1491 O.3 1 LIG1 -0.4532 5 C 4.8031 2.1633 -1.2351 C.3 1 LIG1 0.1457 6 C 5.9520 1.4196 -1.9741 C.3 1 LIG1 0.0079 7 O 6.3566 3.4370 0.7007 O.2 1 LIG1 -0.2468 8 C 3.4481 1.7522 -1.8457 C.3 1 LIG1 0.0108 9 C 4.1211 2.0905 3.0837 C.ar 1 LIG1 -0.0008 10 C 5.9628 0.4673 2.3794 C.ar 1 LIG1 -0.0008 11 C 4.6660 1.4797 -4.0426 C.3 1 LIG1 -0.0298 12 C 4.4980 -0.4386 -2.5514 C.3 1 LIG1 -0.0298 13 C 3.4710 2.1645 -3.3285 C.3 1 LIG1 -0.0059 14 C 3.3154 0.2166 -1.7933 C.3 1 LIG1 -0.0059 15 O 6.4232 2.6946 3.2604 O.3 1 LIG1 -0.3698 16 C 6.5497 -0.0608 -3.8210 C.3 1 LIG1 -0.0411 17 C 5.0355 -0.5460 2.0281 C.ar 1 LIG1 -0.0550 18 C 3.8444 1.4114 4.2955 C.ar 1 LIG1 -0.0550 19 C 7.3087 0.0930 2.6162 C.ar 1 LIG1 -0.0550 20 C 3.1054 2.9178 2.5357 C.ar 1 LIG1 -0.0550 21 C 7.7099 -1.2536 2.5205 C.ar 1 LIG1 -0.0614 22 C 1.8487 3.0285 3.1618 C.ar 1 LIG1 -0.0614 23 C 2.5883 1.5217 4.9216 C.ar 1 LIG1 -0.0614 24 C 5.4365 -1.8918 1.9312 C.ar 1 LIG1 -0.0614 25 C 1.5869 2.3278 4.3525 C.ar 1 LIG1 -0.0617 26 C 6.7744 -2.2472 2.1798 C.ar 1 LIG1 -0.0617 27 H 4.9210 3.2408 -1.3631 H 1 LIG1 0.0791 28 H 6.5019 0.7776 -1.2830 H 1 LIG1 0.0852 29 H 6.6724 2.1499 -2.3457 H 1 LIG1 0.0852 30 H 2.6214 2.2347 -1.3227 H 1 LIG1 0.0342 31 H 5.3321 2.2388 -4.4565 H 1 LIG1 0.0815 32 H 4.3019 0.8974 -4.8908 H 1 LIG1 0.0815 33 H 5.0412 -1.1044 -1.8783 H 1 LIG1 0.0815 34 H 4.1158 -1.0654 -3.3590 H 1 LIG1 0.0815 35 H 2.5338 1.8853 -3.8117 H 1 LIG1 0.0321 36 H 3.5505 3.2487 -3.4188 H 1 LIG1 0.0321 37 H 3.2920 -0.1313 -0.7598 H 1 LIG1 0.0321 38 H 2.3686 -0.0935 -2.2374 H 1 LIG1 0.0321 39 H 6.3831 2.3565 4.1415 H 1 LIG1 0.2117 40 H 7.2390 0.6780 -4.2323 H 1 LIG1 0.0778 41 H 6.1860 -0.6728 -4.6476 H 1 LIG1 0.0778 42 H 7.1175 -0.7089 -3.1519 H 1 LIG1 0.0778 43 H 4.0049 -0.2949 1.8233 H 1 LIG1 0.0621 44 H 4.6013 0.7919 4.7542 H 1 LIG1 0.0621 45 H 8.0536 0.8342 2.8653 H 1 LIG1 0.0621 46 H 3.2641 3.4882 1.6333 H 1 LIG1 0.0621 47 H 8.7393 -1.5235 2.7053 H 1 LIG1 0.0618 48 H 1.0850 3.6581 2.7291 H 1 LIG1 0.0618 49 H 2.3948 0.9891 5.8412 H 1 LIG1 0.0618 50 H 4.7168 -2.6515 1.6641 H 1 LIG1 0.0618 51 H 0.6232 2.4150 4.8324 H 1 LIG1 0.0618 52 H 7.0834 -3.2795 2.1057 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 7 2 3 1 3 1 4 2 6 1 5 2 16 1 6 2 11 1 7 2 12 1 8 3 9 1 9 3 10 1 10 3 15 1 11 4 5 1 12 5 6 1 13 5 8 1 14 5 27 1 15 6 28 1 16 6 29 1 17 8 13 1 18 8 14 1 19 8 30 1 20 9 18 ar 21 9 20 ar 22 10 17 ar 23 10 19 ar 24 11 13 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 33 1 29 12 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 16 42 1 38 17 24 ar 39 17 43 1 40 18 23 ar 41 18 44 1 42 19 21 ar 43 19 45 1 44 20 22 ar 45 20 46 1 46 21 26 ar 47 21 47 1 48 22 25 ar 49 22 48 1 50 23 25 ar 51 23 49 1 52 24 26 ar 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE HYDROXYZINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -8.6857 -2.8281 -4.6066 Cl 1 LIG1 -0.0835 2 O 1.1699 0.7023 -0.5236 O.3 1 LIG1 -0.3763 3 O 4.0348 0.8912 0.5404 O.3 1 LIG1 -0.3927 4 N -5.2333 2.1027 -1.4037 N.3 1 LIG1 -0.2891 5 N -2.3630 1.8811 -0.6835 N.3 1 LIG1 -0.2977 6 C -4.4154 3.2533 -0.9904 C.3 1 LIG1 0.0126 7 C -4.6539 0.9115 -0.7643 C.3 1 LIG1 0.0126 8 C -2.9184 3.0756 -1.3207 C.3 1 LIG1 0.0118 9 C -3.1575 0.7186 -1.0907 C.3 1 LIG1 0.0118 10 C -5.3896 1.9768 -2.8697 C.3 1 LIG1 0.0610 11 C -0.9437 1.7313 -1.0013 C.3 1 LIG1 0.0224 12 C -6.2248 0.7689 -3.2905 C.ar 1 LIG1 -0.0258 13 C -5.9714 3.2257 -3.5293 C.ar 1 LIG1 -0.0259 14 C -0.2100 0.6419 -0.2047 C.3 1 LIG1 0.0605 15 C -7.4602 0.4814 -2.6664 C.ar 1 LIG1 -0.0554 16 C -5.7657 -0.0676 -4.3308 C.ar 1 LIG1 -0.0554 17 C -7.1112 3.8703 -2.9964 C.ar 1 LIG1 -0.0568 18 C -5.3725 3.7387 -4.7002 C.ar 1 LIG1 -0.0568 19 C -8.2208 -0.6319 -3.0728 C.ar 1 LIG1 -0.0431 20 C -6.5266 -1.1809 -4.7375 C.ar 1 LIG1 -0.0431 21 C -7.6385 5.0162 -3.6226 C.ar 1 LIG1 -0.0614 22 C -5.9003 4.8846 -5.3265 C.ar 1 LIG1 -0.0614 23 C -7.7542 -1.4640 -4.1083 C.ar 1 LIG1 0.0410 24 C -7.0329 5.5241 -4.7876 C.ar 1 LIG1 -0.0617 25 C 1.9395 -0.2596 0.1800 C.3 1 LIG1 0.0708 26 C 3.4129 -0.1209 -0.2231 C.3 1 LIG1 0.0676 27 H -4.7862 4.1756 -1.4364 H 1 LIG1 0.0439 28 H -4.5203 3.3929 0.0864 H 1 LIG1 0.0439 29 H -4.7648 1.0023 0.3171 H 1 LIG1 0.0439 30 H -5.2102 0.0145 -1.0346 H 1 LIG1 0.0439 31 H -2.3760 3.9570 -0.9769 H 1 LIG1 0.0439 32 H -2.7719 3.0314 -2.4006 H 1 LIG1 0.0439 33 H -3.0236 0.5222 -2.1551 H 1 LIG1 0.0439 34 H -2.8089 -0.1722 -0.5693 H 1 LIG1 0.0439 35 H -4.4022 1.8323 -3.3073 H 1 LIG1 0.0562 36 H -0.8197 1.5474 -2.0695 H 1 LIG1 0.0449 37 H -0.4391 2.6773 -0.7999 H 1 LIG1 0.0449 38 H -0.3525 0.8013 0.8653 H 1 LIG1 0.0572 39 H -0.5968 -0.3478 -0.4495 H 1 LIG1 0.0572 40 H -7.8266 1.1126 -1.8704 H 1 LIG1 0.0621 41 H -4.8270 0.1419 -4.8225 H 1 LIG1 0.0621 42 H -7.5825 3.4895 -2.1025 H 1 LIG1 0.0621 43 H -4.5049 3.2544 -5.1239 H 1 LIG1 0.0621 44 H -9.1625 -0.8459 -2.5891 H 1 LIG1 0.0632 45 H -6.1676 -1.8166 -5.5334 H 1 LIG1 0.0632 46 H -8.5081 5.5051 -3.2089 H 1 LIG1 0.0618 47 H -5.4364 5.2724 -6.2214 H 1 LIG1 0.0618 48 H -7.4375 6.4026 -5.2682 H 1 LIG1 0.0618 49 H 1.8161 -0.1604 1.2600 H 1 LIG1 0.0583 50 H 1.5866 -1.2545 -0.0958 H 1 LIG1 0.0583 51 H 3.9391 -1.0546 -0.0228 H 1 LIG1 0.0580 52 H 3.5148 0.0853 -1.2891 H 1 LIG1 0.0580 53 H 4.9387 0.9585 0.2731 H 1 LIG1 0.2095 @BOND 1 1 23 1 2 2 14 1 3 2 25 1 4 3 26 1 5 3 53 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 11 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 12 1 23 10 13 1 24 10 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 ar 29 12 16 ar 30 13 17 ar 31 13 18 ar 32 14 38 1 33 14 39 1 34 15 19 ar 35 15 40 1 36 16 20 ar 37 16 41 1 38 17 21 ar 39 17 42 1 40 18 22 ar 41 18 43 1 42 19 23 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 24 ar 47 21 46 1 48 22 24 ar 49 22 47 1 50 24 48 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 @MOLECULE HYDROXYZINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -9.6036 -2.5287 -3.2609 Cl 1 LIG1 -0.0835 2 O 1.1681 0.8255 0.5776 O.3 1 LIG1 -0.3763 3 O 3.6706 1.3543 2.2614 O.3 1 LIG1 -0.3927 4 N -4.4786 1.9283 -2.6494 N.3 1 LIG1 -0.2891 5 N -1.9746 1.9466 -1.0848 N.3 1 LIG1 -0.2977 6 C -3.6307 3.1211 -2.5160 C.3 1 LIG1 0.0126 7 C -4.2957 1.1281 -1.4304 C.3 1 LIG1 0.0126 8 C -2.1533 2.7501 -2.2932 C.3 1 LIG1 0.0118 9 C -2.8188 0.7557 -1.2026 C.3 1 LIG1 0.0118 10 C -5.8945 2.2745 -2.8815 C.3 1 LIG1 0.0610 11 C -0.5646 1.6172 -0.8806 C.3 1 LIG1 0.0224 12 C -6.8127 1.0571 -2.9789 C.ar 1 LIG1 -0.0258 13 C -6.1159 3.1470 -4.1161 C.ar 1 LIG1 -0.0259 14 C -0.2387 0.9649 0.4714 C.3 1 LIG1 0.0605 15 C -8.0358 1.0477 -2.2741 C.ar 1 LIG1 -0.0554 16 C -6.4675 -0.0559 -3.7793 C.ar 1 LIG1 -0.0554 17 C -5.5038 2.8338 -5.3514 C.ar 1 LIG1 -0.0568 18 C -6.9601 4.2752 -4.0305 C.ar 1 LIG1 -0.0568 19 C -8.8988 -0.0619 -2.3606 C.ar 1 LIG1 -0.0431 20 C -7.3302 -1.1656 -3.8654 C.ar 1 LIG1 -0.0431 21 C -5.7268 3.6436 -6.4818 C.ar 1 LIG1 -0.0614 22 C -7.1833 5.0848 -5.1613 C.ar 1 LIG1 -0.0614 23 C -8.5462 -1.1694 -3.1556 C.ar 1 LIG1 0.0410 24 C -6.5662 4.7698 -6.3869 C.ar 1 LIG1 -0.0617 25 C 1.5718 0.2439 1.8068 C.3 1 LIG1 0.0708 26 C 3.1015 0.1341 1.8356 C.3 1 LIG1 0.0676 27 H -3.6938 3.7379 -3.4120 H 1 LIG1 0.0439 28 H -3.9820 3.7404 -1.6891 H 1 LIG1 0.0439 29 H -4.6729 1.6742 -0.5641 H 1 LIG1 0.0439 30 H -4.8724 0.2055 -1.4880 H 1 LIG1 0.0439 31 H -1.5643 3.6649 -2.2172 H 1 LIG1 0.0439 32 H -1.7772 2.2093 -3.1634 H 1 LIG1 0.0439 33 H -2.4691 0.1262 -2.0225 H 1 LIG1 0.0439 34 H -2.7515 0.1550 -0.2963 H 1 LIG1 0.0439 35 H -6.2338 2.8555 -2.0222 H 1 LIG1 0.0562 36 H -0.2118 0.9756 -1.6894 H 1 LIG1 0.0449 37 H 0.0216 2.5346 -0.9489 H 1 LIG1 0.0449 38 H -0.6139 1.5861 1.2862 H 1 LIG1 0.0572 39 H -0.7086 -0.0155 0.5552 H 1 LIG1 0.0572 40 H -8.3177 1.8935 -1.6642 H 1 LIG1 0.0621 41 H -5.5369 -0.0630 -4.3274 H 1 LIG1 0.0621 42 H -4.8577 1.9723 -5.4345 H 1 LIG1 0.0621 43 H -7.4412 4.5240 -3.0960 H 1 LIG1 0.0621 44 H -9.8322 -0.0616 -1.8171 H 1 LIG1 0.0632 45 H -7.0578 -2.0130 -4.4771 H 1 LIG1 0.0632 46 H -5.2540 3.4000 -7.4218 H 1 LIG1 0.0618 47 H -7.8294 5.9473 -5.0884 H 1 LIG1 0.0618 48 H -6.7377 5.3907 -7.2539 H 1 LIG1 0.0618 49 H 1.2021 0.8137 2.6612 H 1 LIG1 0.0583 50 H 1.1413 -0.7564 1.8746 H 1 LIG1 0.0583 51 H 3.4022 -0.6354 2.5471 H 1 LIG1 0.0580 52 H 3.4969 -0.1544 0.8612 H 1 LIG1 0.0580 53 H 4.6112 1.2624 2.2681 H 1 LIG1 0.2095 @BOND 1 1 23 1 2 2 14 1 3 2 25 1 4 3 26 1 5 3 53 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 11 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 33 1 21 9 34 1 22 10 12 1 23 10 13 1 24 10 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 ar 29 12 16 ar 30 13 17 ar 31 13 18 ar 32 14 38 1 33 14 39 1 34 15 19 ar 35 15 40 1 36 16 20 ar 37 16 41 1 38 17 21 ar 39 17 42 1 40 18 22 ar 41 18 43 1 42 19 23 ar 43 19 44 1 44 20 23 ar 45 20 45 1 46 21 24 ar 47 21 46 1 48 22 24 ar 49 22 47 1 50 24 48 1 51 25 26 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 @MOLECULE BROMPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.3034 0.3296 -0.0082 H 1 LIG1 0.0413 2 C 0.0878 1.3918 0.1241 C.3 1 LIG1 0.0275 3 C 1.4638 2.0821 0.2635 C.3 1 LIG1 -0.0279 4 N -0.7661 0.4400 2.2065 N.ar 1 LIG1 -0.2593 5 C -0.6857 1.7968 -1.1310 C.ar 1 LIG1 -0.0384 6 C -0.7588 1.5172 1.3876 C.ar 1 LIG1 0.0487 7 C -1.4908 0.8366 -1.7829 C.ar 1 LIG1 -0.0569 8 C -0.6257 3.1107 -1.6519 C.ar 1 LIG1 -0.0569 9 C 2.3539 1.4612 1.3594 C.3 1 LIG1 -0.0008 10 N 3.6144 2.1840 1.5235 N.3 1 LIG1 -0.3083 11 C -2.1513 2.4881 -3.4513 C.ar 1 LIG1 0.0179 12 C -1.3548 3.4533 -2.8071 C.ar 1 LIG1 -0.0475 13 C -2.2196 1.1794 -2.9381 C.ar 1 LIG1 -0.0475 14 BR -3.1364 2.9527 -5.0118 Br 1 LIG1 -0.0503 15 C -1.4833 0.5099 3.3480 C.ar 1 LIG1 0.0279 16 C -1.4556 2.7088 1.6894 C.ar 1 LIG1 -0.0398 17 C 4.2559 1.7470 2.7566 C.3 1 LIG1 -0.0130 18 C 4.5276 1.9249 0.4157 C.3 1 LIG1 -0.0130 19 C -2.2171 1.6492 3.7311 C.ar 1 LIG1 -0.0436 20 C -2.2003 2.7717 2.8824 C.ar 1 LIG1 -0.0586 21 H 1.9735 2.0121 -0.6970 H 1 LIG1 0.0287 22 H 1.3315 3.1445 0.4704 H 1 LIG1 0.0287 23 H -1.5546 -0.1702 -1.3961 H 1 LIG1 0.0621 24 H -0.0279 3.8700 -1.1711 H 1 LIG1 0.0621 25 H 1.8136 1.5035 2.3058 H 1 LIG1 0.0427 26 H 2.5430 0.4062 1.1549 H 1 LIG1 0.0427 27 H -1.3039 4.4589 -3.1979 H 1 LIG1 0.0629 28 H -2.8321 0.4377 -3.4293 H 1 LIG1 0.0629 29 H -1.4706 -0.3686 3.9761 H 1 LIG1 0.0829 30 H -1.4205 3.5601 1.0262 H 1 LIG1 0.0636 31 H 5.1954 2.2790 2.9107 H 1 LIG1 0.0391 32 H 3.6180 1.9539 3.6168 H 1 LIG1 0.0391 33 H 4.4679 0.6769 2.7383 H 1 LIG1 0.0391 34 H 5.4802 2.4291 0.5824 H 1 LIG1 0.0391 35 H 4.7247 0.8578 0.3028 H 1 LIG1 0.0391 36 H 4.1296 2.3014 -0.5258 H 1 LIG1 0.0391 37 H -2.7765 1.6615 4.6547 H 1 LIG1 0.0633 38 H -2.7464 3.6664 3.1429 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 9 1 6 3 21 1 7 3 22 1 8 4 6 ar 9 4 15 ar 10 5 7 ar 11 5 8 ar 12 6 16 ar 13 7 13 ar 14 7 23 1 15 8 12 ar 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 17 1 21 10 18 1 22 11 12 ar 23 11 14 1 24 11 13 ar 25 12 27 1 26 13 28 1 27 15 19 ar 28 15 29 1 29 16 20 ar 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 38 1 @MOLECULE BROMPHENIRAMINE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.0797 3.5576 0.3503 H 1 LIG1 0.0413 2 C 0.0188 2.4760 0.2137 C.3 1 LIG1 0.0275 3 C 1.4779 1.9673 0.2256 C.3 1 LIG1 -0.0279 4 N -0.9129 2.7447 2.4563 N.ar 1 LIG1 -0.2593 5 C -0.6957 2.2896 -1.1254 C.ar 1 LIG1 -0.0384 6 C -0.7924 1.9278 1.3844 C.ar 1 LIG1 0.0487 7 C -0.4435 1.1734 -1.9571 C.ar 1 LIG1 -0.0569 8 C -1.6422 3.2531 -1.5391 C.ar 1 LIG1 -0.0569 9 C 2.2714 2.4228 1.4668 C.3 1 LIG1 -0.0008 10 N 3.6923 2.0937 1.3655 N.3 1 LIG1 -0.3083 11 C -2.0621 1.9969 -3.5867 C.ar 1 LIG1 0.0179 12 C -2.3218 3.1089 -2.7640 C.ar 1 LIG1 -0.0475 13 C -1.1234 1.0293 -3.1821 C.ar 1 LIG1 -0.0475 14 BR -2.9805 1.8004 -5.2418 Br 1 LIG1 -0.0503 15 C -1.6023 2.2970 3.5271 C.ar 1 LIG1 0.0279 16 C -1.3429 0.6268 1.3521 C.ar 1 LIG1 -0.0398 17 C 4.4183 2.7952 2.4160 C.3 1 LIG1 -0.0130 18 C 3.9198 0.6619 1.5276 C.3 1 LIG1 -0.0130 19 C -2.1948 1.0208 3.5860 C.ar 1 LIG1 -0.0436 20 C -2.0597 0.1690 2.4738 C.ar 1 LIG1 -0.0586 21 H 1.4843 0.8803 0.1565 H 1 LIG1 0.0287 22 H 1.9871 2.3416 -0.6637 H 1 LIG1 0.0287 23 H 0.2660 0.4141 -1.6657 H 1 LIG1 0.0621 24 H -1.8532 4.1089 -0.9143 H 1 LIG1 0.0621 25 H 2.1717 3.5058 1.5538 H 1 LIG1 0.0427 26 H 1.8509 1.9961 2.3788 H 1 LIG1 0.0427 27 H -3.0434 3.8514 -3.0712 H 1 LIG1 0.0629 28 H -0.9253 0.1738 -3.8109 H 1 LIG1 0.0629 29 H -1.6826 2.9759 4.3630 H 1 LIG1 0.0829 30 H -1.2188 -0.0117 0.4904 H 1 LIG1 0.0636 31 H 5.4852 2.5766 2.3576 H 1 LIG1 0.0391 32 H 4.2989 3.8742 2.3118 H 1 LIG1 0.0391 33 H 4.0639 2.5065 3.4068 H 1 LIG1 0.0391 34 H 4.9876 0.4411 1.5015 H 1 LIG1 0.0391 35 H 3.5221 0.2999 2.4768 H 1 LIG1 0.0391 36 H 3.4572 0.0920 0.7226 H 1 LIG1 0.0391 37 H -2.7370 0.7032 4.4642 H 1 LIG1 0.0633 38 H -2.4956 -0.8191 2.4818 H 1 LIG1 0.0619 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 6 1 5 3 9 1 6 3 21 1 7 3 22 1 8 4 6 ar 9 4 15 ar 10 5 7 ar 11 5 8 ar 12 6 16 ar 13 7 13 ar 14 7 23 1 15 8 12 ar 16 8 24 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 17 1 21 10 18 1 22 11 12 ar 23 11 14 1 24 11 13 ar 25 12 27 1 26 13 28 1 27 15 19 ar 28 15 29 1 29 16 20 ar 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 38 1 @MOLECULE ETHOTOIN 27 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7247 -0.6854 0.0761 O.2 1 LIG1 -0.2727 2 O 1.4939 3.2842 0.0981 O.2 1 LIG1 -0.2522 3 N 0.0718 1.4764 0.0712 N.am 1 LIG1 -0.2245 4 N 2.2199 1.1235 0.0978 N.am 1 LIG1 -0.2836 5 C 1.6632 -0.2160 0.1137 C.3 1 LIG1 0.1267 6 C 0.1873 0.1418 0.0824 C.2 1 LIG1 0.2479 7 C 2.0012 -1.0407 1.3537 C.ar 1 LIG1 -0.0183 8 C 1.2768 2.0739 0.0892 C.2 1 LIG1 0.3094 9 C -1.2067 2.1931 0.0729 C.3 1 LIG1 0.0211 10 C 1.9563 -2.4497 1.2745 C.ar 1 LIG1 -0.0563 11 C 2.3478 -0.4304 2.5824 C.ar 1 LIG1 -0.0563 12 C -1.7011 2.4570 1.5023 C.3 1 LIG1 -0.0488 13 C 2.2572 -3.2387 2.4015 C.ar 1 LIG1 -0.0614 14 C 2.6484 -1.2200 3.7092 C.ar 1 LIG1 -0.0614 15 C 2.6043 -2.6241 3.6193 C.ar 1 LIG1 -0.0617 16 H 1.9430 -0.7462 -0.7977 H 1 LIG1 0.0646 17 H 3.2126 1.3064 0.1147 H 1 LIG1 0.1513 18 H -1.1066 3.1388 -0.4624 H 1 LIG1 0.0467 19 H -1.9569 1.6215 -0.4762 H 1 LIG1 0.0467 20 H 1.6873 -2.9310 0.3454 H 1 LIG1 0.0621 21 H 2.3810 0.6451 2.6752 H 1 LIG1 0.0621 22 H -2.6520 2.9898 1.4907 H 1 LIG1 0.0245 23 H -1.8500 1.5246 2.0477 H 1 LIG1 0.0245 24 H -0.9880 3.0634 2.0617 H 1 LIG1 0.0245 25 H 2.2203 -4.3159 2.3317 H 1 LIG1 0.0618 26 H 2.9115 -0.7475 4.6441 H 1 LIG1 0.0618 27 H 2.8343 -3.2289 4.4841 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 8 am 8 4 17 1 9 5 6 1 10 5 7 1 11 5 16 1 12 7 10 ar 13 7 11 ar 14 9 12 1 15 9 18 1 16 9 19 1 17 10 13 ar 18 10 20 1 19 11 14 ar 20 11 21 1 21 12 22 1 22 12 23 1 23 12 24 1 24 13 15 ar 25 13 25 1 26 14 15 ar 27 14 26 1 28 15 27 1 @MOLECULE ETHOTOIN 27 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6158 0.5684 2.6372 O.2 1 LIG1 -0.2727 2 O 0.9912 1.9991 -1.3690 O.2 1 LIG1 -0.2522 3 N -0.1482 1.3131 0.5077 N.am 1 LIG1 -0.2245 4 N 2.0287 1.3047 0.5381 N.am 1 LIG1 -0.2836 5 C 1.6765 0.8117 1.8562 C.3 1 LIG1 0.1267 6 C 0.1637 0.8739 1.7343 C.2 1 LIG1 0.2479 7 C 2.1452 -0.6091 2.1624 C.ar 1 LIG1 -0.0183 8 C 0.9554 1.5759 -0.2150 C.2 1 LIG1 0.3094 9 C -1.5185 1.5085 0.0255 C.3 1 LIG1 0.0211 10 C 2.4326 -1.5372 1.1337 C.ar 1 LIG1 -0.0563 11 C 2.2869 -1.0097 3.5090 C.ar 1 LIG1 -0.0563 12 C -2.0267 2.9248 0.3304 C.3 1 LIG1 -0.0488 13 C 2.8585 -2.8417 1.4510 C.ar 1 LIG1 -0.0614 14 C 2.7127 -2.3142 3.8255 C.ar 1 LIG1 -0.0614 15 C 2.9996 -3.2307 2.7964 C.ar 1 LIG1 -0.0617 16 H 2.0227 1.5104 2.6191 H 1 LIG1 0.0646 17 H 2.9836 1.4180 0.2307 H 1 LIG1 0.1513 18 H -1.5669 1.3237 -1.0489 H 1 LIG1 0.0467 19 H -2.1838 0.7731 0.4810 H 1 LIG1 0.0467 20 H 2.3250 -1.2622 0.0950 H 1 LIG1 0.0621 21 H 2.0658 -0.3149 4.3061 H 1 LIG1 0.0621 22 H -3.0458 3.0568 -0.0332 H 1 LIG1 0.0245 23 H -2.0294 3.1217 1.4029 H 1 LIG1 0.0245 24 H -1.4034 3.6805 -0.1488 H 1 LIG1 0.0245 25 H 3.0755 -3.5453 0.6607 H 1 LIG1 0.0618 26 H 2.8181 -2.6118 4.8584 H 1 LIG1 0.0618 27 H 3.3255 -4.2314 3.0388 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 8 am 8 4 17 1 9 5 6 1 10 5 7 1 11 5 16 1 12 7 10 ar 13 7 11 ar 14 9 12 1 15 9 18 1 16 9 19 1 17 10 13 ar 18 10 20 1 19 11 14 ar 20 11 21 1 21 12 22 1 22 12 23 1 23 12 24 1 24 13 15 ar 25 13 25 1 26 14 15 ar 27 14 26 1 28 15 27 1 @MOLECULE BUCLIZINE 64 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -4.0702 -2.0972 -1.5433 Cl 1 LIG1 -0.0835 2 N 0.1170 2.7873 0.7150 N.3 1 LIG1 -0.2891 3 N 3.0652 2.4947 0.8038 N.3 1 LIG1 -0.2957 4 C 1.0333 3.9213 0.9132 C.3 1 LIG1 0.0126 5 C 0.7907 1.5906 1.2431 C.3 1 LIG1 0.0126 6 C 2.4188 3.6940 0.2722 C.3 1 LIG1 0.0121 7 C 2.1748 1.3478 0.6051 C.3 1 LIG1 0.0121 8 C -0.3570 2.6391 -0.6789 C.3 1 LIG1 0.0610 9 C 4.3799 2.2900 0.1994 C.3 1 LIG1 0.0241 10 C -1.2934 1.4490 -0.8793 C.ar 1 LIG1 -0.0258 11 C -1.0369 3.8923 -1.2271 C.ar 1 LIG1 -0.0259 12 C 5.1818 1.1723 0.8440 C.ar 1 LIG1 -0.0333 13 C 7.4966 -2.0745 2.6737 C.3 1 LIG1 -0.0127 14 C 6.6842 -0.9211 2.0541 C.ar 1 LIG1 -0.0420 15 C 5.5858 0.0579 0.0842 C.ar 1 LIG1 -0.0571 16 C 5.5305 1.2430 2.2067 C.ar 1 LIG1 -0.0571 17 C -2.3712 1.2102 0.0038 C.ar 1 LIG1 -0.0554 18 C -1.0916 0.5797 -1.9731 C.ar 1 LIG1 -0.0554 19 C -2.0168 4.5806 -0.4757 C.ar 1 LIG1 -0.0568 20 C -0.6947 4.3652 -2.5125 C.ar 1 LIG1 -0.0568 21 C 6.3281 -0.9765 0.6851 C.ar 1 LIG1 -0.0578 22 C 6.2730 0.2075 2.8065 C.ar 1 LIG1 -0.0578 23 C 7.8019 -1.8601 4.1735 C.3 1 LIG1 -0.0560 24 C 6.7072 -3.3934 2.5416 C.3 1 LIG1 -0.0560 25 C 8.8454 -2.2122 1.9375 C.3 1 LIG1 -0.0560 26 C -3.2294 0.1126 -0.2010 C.ar 1 LIG1 -0.0431 27 C -1.9500 -0.5179 -2.1781 C.ar 1 LIG1 -0.0431 28 C -2.6389 5.7298 -1.0006 C.ar 1 LIG1 -0.0614 29 C -1.3171 5.5144 -3.0374 C.ar 1 LIG1 -0.0614 30 C -3.0190 -0.7523 -1.2920 C.ar 1 LIG1 0.0410 31 C -2.2888 6.1975 -2.2815 C.ar 1 LIG1 -0.0617 32 H 0.5975 4.8455 0.5353 H 1 LIG1 0.0439 33 H 1.1675 4.0840 1.9834 H 1 LIG1 0.0439 34 H 0.9197 1.7044 2.3203 H 1 LIG1 0.0439 35 H 0.1666 0.7059 1.1213 H 1 LIG1 0.0439 36 H 3.0462 4.5637 0.4705 H 1 LIG1 0.0439 37 H 2.3277 3.6258 -0.8125 H 1 LIG1 0.0439 38 H 2.0696 1.1302 -0.4583 H 1 LIG1 0.0439 39 H 2.6122 0.4565 1.0557 H 1 LIG1 0.0439 40 H 0.5080 2.4577 -1.3162 H 1 LIG1 0.0562 41 H 4.2757 2.0991 -0.8699 H 1 LIG1 0.0476 42 H 4.9698 3.2028 0.2915 H 1 LIG1 0.0476 43 H 5.3262 -0.0104 -0.9620 H 1 LIG1 0.0621 44 H 5.2250 2.0939 2.7979 H 1 LIG1 0.0621 45 H -2.5406 1.8669 0.8442 H 1 LIG1 0.0621 46 H -0.2766 0.7518 -2.6608 H 1 LIG1 0.0621 47 H -2.2916 4.2309 0.5084 H 1 LIG1 0.0621 48 H 0.0474 3.8472 -3.1023 H 1 LIG1 0.0621 49 H 6.6228 -1.8195 0.0783 H 1 LIG1 0.0621 50 H 6.5128 0.3085 3.8533 H 1 LIG1 0.0621 51 H 8.3769 -2.6919 4.5820 H 1 LIG1 0.0238 52 H 8.3893 -0.9564 4.3407 H 1 LIG1 0.0238 53 H 6.8884 -1.7857 4.7648 H 1 LIG1 0.0238 54 H 7.2486 -4.2267 2.9908 H 1 LIG1 0.0238 55 H 5.7399 -3.3249 3.0408 H 1 LIG1 0.0238 56 H 6.5208 -3.6590 1.5011 H 1 LIG1 0.0238 57 H 9.4530 -3.0089 2.3680 H 1 LIG1 0.0238 58 H 8.7155 -2.4466 0.8810 H 1 LIG1 0.0238 59 H 9.4239 -1.2897 1.9998 H 1 LIG1 0.0238 60 H -4.0490 -0.0642 0.4797 H 1 LIG1 0.0632 61 H -1.7879 -1.1789 -3.0168 H 1 LIG1 0.0632 62 H -3.3850 6.2522 -0.4202 H 1 LIG1 0.0618 63 H -1.0497 5.8714 -4.0211 H 1 LIG1 0.0618 64 H -2.7662 7.0786 -2.6844 H 1 LIG1 0.0618 @BOND 1 1 30 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 7 1 12 5 34 1 13 5 35 1 14 6 36 1 15 6 37 1 16 7 38 1 17 7 39 1 18 8 10 1 19 8 11 1 20 8 40 1 21 9 12 1 22 9 41 1 23 9 42 1 24 10 17 ar 25 10 18 ar 26 11 19 ar 27 11 20 ar 28 12 15 ar 29 12 16 ar 30 13 14 1 31 13 23 1 32 13 24 1 33 13 25 1 34 14 21 ar 35 14 22 ar 36 15 21 ar 37 15 43 1 38 16 22 ar 39 16 44 1 40 17 26 ar 41 17 45 1 42 18 27 ar 43 18 46 1 44 19 28 ar 45 19 47 1 46 20 29 ar 47 20 48 1 48 21 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 30 ar 60 26 60 1 61 27 30 ar 62 27 61 1 63 28 31 ar 64 28 62 1 65 29 31 ar 66 29 63 1 67 31 64 1 @MOLECULE BUCLIZINE 64 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -4.9532 -0.6662 1.8233 Cl 1 LIG1 -0.0835 2 N 0.5940 2.1737 -0.9464 N.3 1 LIG1 -0.2891 3 N 3.4898 1.7361 -0.5993 N.3 1 LIG1 -0.2957 4 C 1.6093 3.0789 -1.5036 C.3 1 LIG1 0.0126 5 C 1.1678 1.5691 0.2644 C.3 1 LIG1 0.0126 6 C 2.9287 2.3443 -1.8036 C.3 1 LIG1 0.0121 7 C 2.4872 0.8327 -0.0316 C.3 1 LIG1 0.0121 8 C -0.6800 2.8669 -0.6726 C.3 1 LIG1 0.0610 9 C 4.7503 1.0555 -0.8887 C.3 1 LIG1 0.0241 10 C -1.7446 1.9650 -0.0498 C.ar 1 LIG1 -0.0258 11 C -1.2816 3.5478 -1.9010 C.ar 1 LIG1 -0.0259 12 C 5.4750 0.5585 0.3505 C.ar 1 LIG1 -0.0333 13 C 7.5687 -0.8384 3.9441 C.3 1 LIG1 -0.0127 14 C 6.8330 -0.3723 2.6730 C.ar 1 LIG1 -0.0420 15 C 5.7414 -0.8143 0.5158 C.ar 1 LIG1 -0.0571 16 C 5.8894 1.4672 1.3433 C.ar 1 LIG1 -0.0571 17 C -2.4847 2.4239 1.0611 C.ar 1 LIG1 -0.0554 18 C -2.0158 0.6824 -0.5791 C.ar 1 LIG1 -0.0554 19 C -1.3763 2.8709 -3.1385 C.ar 1 LIG1 -0.0568 20 C -1.7692 4.8686 -1.7975 C.ar 1 LIG1 -0.0568 21 C 6.4125 -1.2757 1.6648 C.ar 1 LIG1 -0.0578 22 C 6.5600 1.0048 2.4913 C.ar 1 LIG1 -0.0578 23 C 8.9549 -0.1652 4.0167 C.3 1 LIG1 -0.0560 24 C 6.7471 -0.4485 5.1903 C.3 1 LIG1 -0.0560 25 C 7.7882 -2.3676 3.9880 C.3 1 LIG1 -0.0560 26 C -3.4768 1.6096 1.6412 C.ar 1 LIG1 -0.0431 27 C -3.0073 -0.1319 0.0012 C.ar 1 LIG1 -0.0431 28 C -1.9427 3.5105 -4.2580 C.ar 1 LIG1 -0.0614 29 C -2.3361 5.5080 -2.9172 C.ar 1 LIG1 -0.0614 30 C -3.7381 0.3311 1.1121 C.ar 1 LIG1 0.0410 31 C -2.4223 4.8296 -4.1479 C.ar 1 LIG1 -0.0617 32 H 1.2540 3.5291 -2.4300 H 1 LIG1 0.0439 33 H 1.7972 3.9020 -0.8122 H 1 LIG1 0.0439 34 H 1.3391 2.3364 1.0212 H 1 LIG1 0.0439 35 H 0.4719 0.8541 0.7023 H 1 LIG1 0.0439 36 H 3.6436 3.0515 -2.2257 H 1 LIG1 0.0439 37 H 2.7577 1.5817 -2.5652 H 1 LIG1 0.0439 38 H 2.2984 0.0035 -0.7153 H 1 LIG1 0.0439 39 H 2.8597 0.3939 0.8944 H 1 LIG1 0.0439 40 H -0.4733 3.6554 0.0532 H 1 LIG1 0.0562 41 H 4.5794 0.2238 -1.5740 H 1 LIG1 0.0476 42 H 5.4255 1.7414 -1.4020 H 1 LIG1 0.0476 43 H 5.4293 -1.5221 -0.2381 H 1 LIG1 0.0621 44 H 5.6904 2.5226 1.2271 H 1 LIG1 0.0621 45 H -2.2949 3.4044 1.4727 H 1 LIG1 0.0621 46 H -1.4606 0.3178 -1.4308 H 1 LIG1 0.0621 47 H -1.0109 1.8591 -3.2335 H 1 LIG1 0.0621 48 H -1.7112 5.3970 -0.8572 H 1 LIG1 0.0621 49 H 6.5912 -2.3364 1.7449 H 1 LIG1 0.0621 50 H 6.8640 1.7246 3.2363 H 1 LIG1 0.0621 51 H 9.5093 -0.4921 4.8971 H 1 LIG1 0.0238 52 H 9.5576 -0.4097 3.1413 H 1 LIG1 0.0238 53 H 8.8825 0.9210 4.0715 H 1 LIG1 0.0238 54 H 7.2331 -0.7841 6.1071 H 1 LIG1 0.0238 55 H 6.6164 0.6303 5.2760 H 1 LIG1 0.0238 56 H 5.7537 -0.8979 5.1634 H 1 LIG1 0.0238 57 H 8.3103 -2.6653 4.8982 H 1 LIG1 0.0238 58 H 6.8431 -2.9117 3.9726 H 1 LIG1 0.0238 59 H 8.3929 -2.7129 3.1485 H 1 LIG1 0.0238 60 H -4.0377 1.9679 2.4919 H 1 LIG1 0.0632 61 H -3.2066 -1.1116 -0.4077 H 1 LIG1 0.0632 62 H -2.0097 2.9885 -5.2011 H 1 LIG1 0.0618 63 H -2.7061 6.5190 -2.8314 H 1 LIG1 0.0618 64 H -2.8573 5.3200 -5.0063 H 1 LIG1 0.0618 @BOND 1 1 30 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 7 1 12 5 34 1 13 5 35 1 14 6 36 1 15 6 37 1 16 7 38 1 17 7 39 1 18 8 10 1 19 8 11 1 20 8 40 1 21 9 12 1 22 9 41 1 23 9 42 1 24 10 17 ar 25 10 18 ar 26 11 19 ar 27 11 20 ar 28 12 15 ar 29 12 16 ar 30 13 14 1 31 13 23 1 32 13 24 1 33 13 25 1 34 14 21 ar 35 14 22 ar 36 15 21 ar 37 15 43 1 38 16 22 ar 39 16 44 1 40 17 26 ar 41 17 45 1 42 18 27 ar 43 18 46 1 44 19 28 ar 45 19 47 1 46 20 29 ar 47 20 48 1 48 21 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 30 ar 60 26 60 1 61 27 30 ar 62 27 61 1 63 28 31 ar 64 28 62 1 65 29 31 ar 66 29 63 1 67 31 64 1 @MOLECULE METHOCARBAMOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4950 0.8185 0.6778 O.3 1 LIG1 -0.4856 2 O -0.6588 -2.1766 2.3509 O.3 1 LIG1 -0.3850 3 O -2.4868 -1.8659 -0.0498 O.3 1 LIG1 -0.4478 4 O 0.2207 2.9907 -0.8386 O.3 1 LIG1 -0.4915 5 O -2.3582 -2.6949 -2.1748 O.2 1 LIG1 -0.2267 6 N -4.3660 -2.4871 -1.0258 N.am 1 LIG1 -0.2950 7 C -0.7425 -1.0988 1.4398 C.3 1 LIG1 0.1231 8 C 0.6083 -0.3678 1.4523 C.3 1 LIG1 0.1188 9 C -1.0870 -1.6551 0.0491 C.3 1 LIG1 0.1231 10 C 1.6055 1.6253 0.5371 C.ar 1 LIG1 0.1620 11 C 1.4592 2.7793 -0.2679 C.ar 1 LIG1 0.1615 12 C 2.8556 1.3553 1.1499 C.ar 1 LIG1 -0.0163 13 C 2.5655 3.6479 -0.4500 C.ar 1 LIG1 -0.0163 14 C 3.9458 2.2240 0.9622 C.ar 1 LIG1 -0.0581 15 C 3.8008 3.3699 0.1624 C.ar 1 LIG1 -0.0581 16 C -3.0016 -2.3773 -1.1755 C.2 1 LIG1 0.3977 17 C 0.0411 4.1390 -1.6543 C.3 1 LIG1 0.0790 18 H -1.5192 -0.4110 1.7772 H 1 LIG1 0.0662 19 H 1.3902 -1.0166 1.0533 H 1 LIG1 0.0724 20 H 0.8734 -0.1059 2.4782 H 1 LIG1 0.0724 21 H -0.8028 -0.9323 -0.7172 H 1 LIG1 0.0725 22 H -0.5343 -2.5737 -0.1540 H 1 LIG1 0.0725 23 H 3.0054 0.4863 1.7720 H 1 LIG1 0.0655 24 H 0.0039 -2.7784 2.0480 H 1 LIG1 0.2101 25 H 2.4926 4.5373 -1.0568 H 1 LIG1 0.0655 26 H 4.8941 2.0104 1.4330 H 1 LIG1 0.0619 27 H 4.6377 4.0372 0.0180 H 1 LIG1 0.0619 28 H -0.9834 4.1588 -2.0257 H 1 LIG1 0.0660 29 H 0.2046 5.0585 -1.0906 H 1 LIG1 0.0660 30 H 0.7046 4.1214 -2.5200 H 1 LIG1 0.0660 31 H -4.9025 -2.8597 -1.7952 H 1 LIG1 0.1482 32 H -4.7765 -2.1919 -0.1523 H 1 LIG1 0.1482 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 24 1 5 3 9 1 6 3 16 1 7 4 11 1 8 4 17 1 9 5 16 2 10 6 16 am 11 6 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 18 1 16 8 19 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 13 ar 23 12 14 ar 24 12 23 1 25 13 15 ar 26 13 25 1 27 14 15 ar 28 14 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE METHOCARBAMOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5677 0.7529 0.6545 O.3 1 LIG1 -0.4856 2 O -1.4692 -0.5440 2.3972 O.3 1 LIG1 -0.3850 3 O -2.3451 -2.2475 0.0070 O.3 1 LIG1 -0.4478 4 O 0.2684 3.0415 -0.6731 O.3 1 LIG1 -0.4915 5 O -3.0637 -1.7213 -2.0972 O.2 1 LIG1 -0.2267 6 N -3.9117 -3.5158 -0.8915 N.am 1 LIG1 -0.2950 7 C -0.6851 -1.1798 1.4075 C.3 1 LIG1 0.1231 8 C 0.6851 -0.4839 1.3470 C.3 1 LIG1 0.1188 9 C -1.4218 -1.1709 0.0585 C.3 1 LIG1 0.1231 10 C 1.6999 1.5198 0.4711 C.ar 1 LIG1 0.1620 11 C 1.5404 2.7358 -0.2338 C.ar 1 LIG1 0.1615 12 C 2.9842 1.1514 0.9463 C.ar 1 LIG1 -0.0163 13 C 2.6675 3.5678 -0.4539 C.ar 1 LIG1 -0.0163 14 C 4.0950 1.9845 0.7220 C.ar 1 LIG1 -0.0581 15 C 3.9367 3.1925 0.0222 C.ar 1 LIG1 -0.0581 16 C -3.0978 -2.4225 -1.0871 C.2 1 LIG1 0.3977 17 C 0.0742 4.2541 -1.3860 C.3 1 LIG1 0.0790 18 H -0.5214 -2.2098 1.7275 H 1 LIG1 0.0662 19 H 1.3798 -1.1278 0.8050 H 1 LIG1 0.0724 20 H 1.0832 -0.3380 2.3527 H 1 LIG1 0.0724 21 H -1.9210 -0.2150 -0.1083 H 1 LIG1 0.0725 22 H -0.7016 -1.3053 -0.7500 H 1 LIG1 0.0725 23 H 3.1457 0.2319 1.4875 H 1 LIG1 0.0655 24 H -1.0047 -0.5787 3.2193 H 1 LIG1 0.2101 25 H 2.5853 4.5025 -0.9872 H 1 LIG1 0.0655 26 H 5.0695 1.6959 1.0876 H 1 LIG1 0.0619 27 H 4.7895 3.8326 -0.1503 H 1 LIG1 0.0619 28 H -0.9767 4.3447 -1.6602 H 1 LIG1 0.0660 29 H 0.3311 5.1211 -0.7760 H 1 LIG1 0.0660 30 H 0.6576 4.2731 -2.3075 H 1 LIG1 0.0660 31 H -4.5446 -3.7786 -1.6324 H 1 LIG1 0.1482 32 H -3.8475 -4.0090 -0.0133 H 1 LIG1 0.1482 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 24 1 5 3 9 1 6 3 16 1 7 4 11 1 8 4 17 1 9 5 16 2 10 6 16 am 11 6 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 18 1 16 8 19 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 11 ar 21 10 12 ar 22 11 13 ar 23 12 14 ar 24 12 23 1 25 13 15 ar 26 13 25 1 27 14 15 ar 28 14 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE PHENPROCOUMON 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.7296 1.3178 1.5215 O.2 1 LIG1 -0.4245 2 O 2.5815 -0.7855 1.7287 O.3 1 LIG1 -0.4797 3 O -0.6921 0.1760 -1.5620 O.2 1 LIG1 -0.2866 4 C 0.9524 -1.8972 -0.4288 C.3 1 LIG1 0.0193 5 C 0.3907 -2.8656 0.6418 C.3 1 LIG1 -0.0447 6 C 0.9542 -0.4370 0.0605 C.ar 1 LIG1 0.0871 7 C 2.2898 -2.3037 -1.0527 C.ar 1 LIG1 -0.0396 8 C 0.0389 0.5129 -0.6293 C.ar 1 LIG1 0.2000 9 C 1.7322 0.0179 1.0762 C.ar 1 LIG1 0.2920 10 C 0.1074 -4.2809 0.1153 C.3 1 LIG1 -0.0644 11 C 0.0502 1.9083 -0.1336 C.ar 1 LIG1 0.0645 12 C 3.2474 -3.0781 -0.3555 C.ar 1 LIG1 -0.0580 13 C 2.5829 -1.8754 -2.3664 C.ar 1 LIG1 -0.0580 14 C 0.9080 2.2478 0.9344 C.ar 1 LIG1 0.1426 15 C -0.7792 2.8972 -0.7100 C.ar 1 LIG1 -0.0474 16 C 4.4700 -3.4194 -0.9656 C.ar 1 LIG1 -0.0615 17 C 3.8053 -2.2164 -2.9764 C.ar 1 LIG1 -0.0615 18 C 0.9320 3.5708 1.4196 C.ar 1 LIG1 -0.0185 19 C 4.7499 -2.9894 -2.2761 C.ar 1 LIG1 -0.0617 20 C -0.7507 4.2174 -0.2209 C.ar 1 LIG1 -0.0609 21 C 0.1052 4.5545 0.8444 C.ar 1 LIG1 -0.0582 22 H 0.2501 -1.9919 -1.2567 H 1 LIG1 0.0400 23 H 1.0489 -2.9273 1.5074 H 1 LIG1 0.0272 24 H -0.5473 -2.4572 1.0202 H 1 LIG1 0.0272 25 H -0.5958 -4.2573 -0.7176 H 1 LIG1 0.0230 26 H 1.0146 -4.7770 -0.2285 H 1 LIG1 0.0230 27 H -0.3290 -4.9024 0.8974 H 1 LIG1 0.0230 28 H 3.0611 -3.4213 0.6505 H 1 LIG1 0.0620 29 H 1.8669 -1.2785 -2.9127 H 1 LIG1 0.0620 30 H -1.4415 2.6535 -1.5284 H 1 LIG1 0.0626 31 H 5.1946 -4.0119 -0.4266 H 1 LIG1 0.0618 32 H 4.0184 -1.8835 -3.9816 H 1 LIG1 0.0618 33 H 1.5882 3.8318 2.2369 H 1 LIG1 0.0654 34 H 5.6880 -3.2513 -2.7429 H 1 LIG1 0.0618 35 H -1.3856 4.9711 -0.6631 H 1 LIG1 0.0618 36 H 0.1277 5.5669 1.2202 H 1 LIG1 0.0619 37 H 2.5288 -1.6386 1.3258 H 1 LIG1 0.2953 @BOND 1 1 9 ar 2 1 14 ar 3 2 9 1 4 2 37 1 5 3 8 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 22 1 10 5 10 1 11 5 23 1 12 5 24 1 13 6 8 ar 14 6 9 ar 15 7 12 ar 16 7 13 ar 17 8 11 ar 18 10 25 1 19 10 26 1 20 10 27 1 21 11 14 ar 22 11 15 ar 23 12 16 ar 24 12 28 1 25 13 17 ar 26 13 29 1 27 14 18 ar 28 15 20 ar 29 15 30 1 30 16 19 ar 31 16 31 1 32 17 19 ar 33 17 32 1 34 18 21 ar 35 18 33 1 36 19 34 1 37 20 21 ar 38 20 35 1 39 21 36 1 @MOLECULE PHENPROCOUMON 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.7799 1.8193 1.7351 O.2 1 LIG1 -0.4245 2 O 2.9961 0.0794 2.5616 O.3 1 LIG1 -0.4797 3 O -0.0347 -0.5755 -1.0274 O.2 1 LIG1 -0.2866 4 C 1.8897 -1.8716 0.6926 C.3 1 LIG1 0.0193 5 C 0.7118 -2.7880 1.1105 C.3 1 LIG1 -0.0447 6 C 1.5329 -0.3750 0.7662 C.ar 1 LIG1 0.0871 7 C 2.6028 -2.2581 -0.6066 C.ar 1 LIG1 -0.0396 8 C 0.5274 0.1442 -0.2015 C.ar 1 LIG1 0.2000 9 C 2.0878 0.4820 1.6622 C.ar 1 LIG1 0.2920 10 C 1.1155 -4.2513 1.3469 C.3 1 LIG1 -0.0644 11 C 0.2256 1.5913 -0.1192 C.ar 1 LIG1 0.0645 12 C 1.9312 -2.8979 -1.6749 C.ar 1 LIG1 -0.0580 13 C 3.9749 -1.9529 -0.7472 C.ar 1 LIG1 -0.0580 14 C 0.8777 2.3707 0.8597 C.ar 1 LIG1 0.1426 15 C -0.6981 2.1985 -1.0002 C.ar 1 LIG1 -0.0474 16 C 2.6222 -3.2303 -2.8562 C.ar 1 LIG1 -0.0615 17 C 4.6663 -2.2853 -1.9281 C.ar 1 LIG1 -0.0615 18 C 0.6037 3.7501 0.9529 C.ar 1 LIG1 -0.0185 19 C 3.9902 -2.9254 -2.9834 C.ar 1 LIG1 -0.0617 20 C -0.9676 3.5771 -0.9023 C.ar 1 LIG1 -0.0609 21 C -0.3165 4.3534 0.0746 C.ar 1 LIG1 -0.0582 22 H 2.6427 -2.0610 1.4562 H 1 LIG1 0.0400 23 H 0.2835 -2.4041 2.0373 H 1 LIG1 0.0272 24 H -0.0965 -2.7537 0.3811 H 1 LIG1 0.0272 25 H 1.8874 -4.3285 2.1130 H 1 LIG1 0.0230 26 H 0.2594 -4.8376 1.6811 H 1 LIG1 0.0230 27 H 1.4977 -4.7187 0.4397 H 1 LIG1 0.0230 28 H 0.8809 -3.1357 -1.6048 H 1 LIG1 0.0620 29 H 4.5046 -1.4581 0.0538 H 1 LIG1 0.0620 30 H -1.2054 1.6153 -1.7554 H 1 LIG1 0.0626 31 H 2.1006 -3.7181 -3.6664 H 1 LIG1 0.0618 32 H 5.7154 -2.0477 -2.0245 H 1 LIG1 0.0618 33 H 1.1020 4.3477 1.7021 H 1 LIG1 0.0654 34 H 4.5194 -3.1800 -3.8898 H 1 LIG1 0.0618 35 H -1.6738 4.0386 -1.5768 H 1 LIG1 0.0618 36 H -0.5226 5.4110 0.1506 H 1 LIG1 0.0619 37 H 3.1365 -0.8458 2.4340 H 1 LIG1 0.2953 @BOND 1 1 9 ar 2 1 14 ar 3 2 9 1 4 2 37 1 5 3 8 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 22 1 10 5 10 1 11 5 23 1 12 5 24 1 13 6 8 ar 14 6 9 ar 15 7 12 ar 16 7 13 ar 17 8 11 ar 18 10 25 1 19 10 26 1 20 10 27 1 21 11 14 ar 22 11 15 ar 23 12 16 ar 24 12 28 1 25 13 17 ar 26 13 29 1 27 14 18 ar 28 15 20 ar 29 15 30 1 30 16 19 ar 31 16 31 1 32 17 19 ar 33 17 32 1 34 18 21 ar 35 18 33 1 36 19 34 1 37 20 21 ar 38 20 35 1 39 21 36 1 @MOLECULE TRIMEPRAZINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2770 1.3508 -0.8480 N.pl3 1 LIG1 -0.2980 2 S 1.9848 -0.1529 0.6069 S.3 1 LIG1 -0.0857 3 H -0.7204 3.3716 0.9490 H 1 LIG1 0.0326 4 C -0.3958 -0.0547 -0.8361 C.ar 1 LIG1 0.0479 5 C 0.9400 2.0546 -0.7328 C.ar 1 LIG1 0.0479 6 C 2.0543 1.4734 -0.0778 C.ar 1 LIG1 0.0341 7 C 0.5735 -0.8585 -0.1855 C.ar 1 LIG1 0.0341 8 C -1.5109 2.1275 -0.6306 C.3 1 LIG1 0.0211 9 C -1.6126 2.7691 0.7754 C.3 1 LIG1 -0.0150 10 C -2.8253 3.7252 0.8125 C.3 1 LIG1 0.0023 11 N -2.7888 4.6034 1.9839 N.3 1 LIG1 -0.3080 12 C 1.0738 3.3654 -1.2553 C.ar 1 LIG1 -0.0393 13 C -1.4786 -0.7002 -1.4841 C.ar 1 LIG1 -0.0393 14 C 0.4328 -2.2606 -0.1487 C.ar 1 LIG1 -0.0462 15 C 3.2568 2.1950 0.0637 C.ar 1 LIG1 -0.0462 16 C -1.6829 1.6932 1.8762 C.3 1 LIG1 -0.0598 17 C -3.0774 5.9796 1.6014 C.3 1 LIG1 -0.0130 18 C -3.7779 4.1863 2.9714 C.3 1 LIG1 -0.0130 19 C 2.2786 4.0802 -1.1187 C.ar 1 LIG1 -0.0599 20 C -1.6115 -2.1012 -1.4535 C.ar 1 LIG1 -0.0599 21 C -0.6590 -2.8833 -0.7784 C.ar 1 LIG1 -0.0606 22 C 3.3715 3.4965 -0.4556 C.ar 1 LIG1 -0.0606 23 H -1.5875 2.8926 -1.4020 H 1 LIG1 0.0471 24 H -2.4034 1.5204 -0.7659 H 1 LIG1 0.0471 25 H -2.7880 4.3364 -0.0910 H 1 LIG1 0.0429 26 H -3.7647 3.1729 0.7526 H 1 LIG1 0.0429 27 H 0.2587 3.8431 -1.7763 H 1 LIG1 0.0636 28 H -2.2166 -0.1328 -2.0304 H 1 LIG1 0.0636 29 H 1.1708 -2.8644 0.3589 H 1 LIG1 0.0629 30 H 4.0986 1.7476 0.5717 H 1 LIG1 0.0629 31 H -1.6683 2.1396 2.8696 H 1 LIG1 0.0233 32 H -2.5876 1.0913 1.7872 H 1 LIG1 0.0233 33 H -0.8288 1.0183 1.8309 H 1 LIG1 0.0233 34 H -3.0473 6.6350 2.4726 H 1 LIG1 0.0391 35 H -2.3336 6.3430 0.8914 H 1 LIG1 0.0391 36 H -4.0627 6.0670 1.1407 H 1 LIG1 0.0391 37 H -3.7168 4.8149 3.8605 H 1 LIG1 0.0391 38 H -4.7911 4.2603 2.5732 H 1 LIG1 0.0391 39 H -3.6169 3.1562 3.2865 H 1 LIG1 0.0391 40 H 2.3628 5.0782 -1.5232 H 1 LIG1 0.0618 41 H -2.4443 -2.5754 -1.9517 H 1 LIG1 0.0618 42 H -0.7596 -3.9584 -0.7521 H 1 LIG1 0.0618 43 H 4.2961 4.0442 -0.3472 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 2 6 1 5 2 7 1 6 3 9 1 7 4 7 ar 8 4 13 ar 9 5 6 ar 10 5 12 ar 11 6 15 ar 12 7 14 ar 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 16 1 18 10 11 1 19 10 25 1 20 10 26 1 21 11 17 1 22 11 18 1 23 12 19 ar 24 12 27 1 25 13 20 ar 26 13 28 1 27 14 21 ar 28 14 29 1 29 15 22 ar 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 42 1 45 22 43 1 @MOLECULE TRIMEPRAZINE 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1384 1.5457 -0.8212 N.pl3 1 LIG1 -0.2980 2 S 1.6849 -0.4180 0.7021 S.3 1 LIG1 -0.0857 3 H -2.1392 1.7433 1.0160 H 1 LIG1 0.0326 4 C -0.6552 0.2435 -0.6569 C.ar 1 LIG1 0.0479 5 C 1.2340 1.8712 -0.8197 C.ar 1 LIG1 0.0479 6 C 2.1728 1.0545 -0.1412 C.ar 1 LIG1 0.0341 7 C 0.0843 -0.7488 0.0337 C.ar 1 LIG1 0.0341 8 C -1.0868 2.6566 -0.6227 C.3 1 LIG1 0.0211 9 C -1.6965 2.7136 0.7988 C.3 1 LIG1 -0.0150 10 C -2.8094 3.7857 0.8359 C.3 1 LIG1 0.0023 11 N -3.5841 3.7788 2.0780 N.3 1 LIG1 -0.3080 12 C 1.7112 3.0157 -1.5061 C.ar 1 LIG1 -0.0393 13 C -1.9339 -0.0995 -1.1634 C.ar 1 LIG1 -0.0393 14 C -0.4537 -2.0375 0.2251 C.ar 1 LIG1 -0.0462 15 C 3.5384 1.4032 -0.1161 C.ar 1 LIG1 -0.0462 16 C -0.6188 2.9978 1.8626 C.3 1 LIG1 -0.0598 17 C -4.3690 5.0037 2.1562 C.3 1 LIG1 -0.0130 18 C -4.4998 2.6441 2.1338 C.3 1 LIG1 -0.0130 19 C 3.0768 3.3564 -1.4869 C.ar 1 LIG1 -0.0599 20 C -2.4649 -1.3896 -0.9766 C.ar 1 LIG1 -0.0599 21 C -1.7260 -2.3600 -0.2786 C.ar 1 LIG1 -0.0606 22 C 3.9918 2.5537 -0.7847 C.ar 1 LIG1 -0.0606 23 H -0.6259 3.6238 -0.8113 H 1 LIG1 0.0471 24 H -1.8782 2.5886 -1.3678 H 1 LIG1 0.0471 25 H -2.3415 4.7635 0.7105 H 1 LIG1 0.0429 26 H -3.4872 3.6610 -0.0103 H 1 LIG1 0.0429 27 H 1.0400 3.6426 -2.0733 H 1 LIG1 0.0636 28 H -2.5266 0.6165 -1.7109 H 1 LIG1 0.0636 29 H 0.1132 -2.7855 0.7599 H 1 LIG1 0.0629 30 H 4.2452 0.7806 0.4128 H 1 LIG1 0.0629 31 H -1.0500 3.0464 2.8626 H 1 LIG1 0.0233 32 H 0.1383 2.2143 1.8821 H 1 LIG1 0.0233 33 H -0.1133 3.9448 1.6720 H 1 LIG1 0.0233 34 H -4.9478 5.0311 3.0802 H 1 LIG1 0.0391 35 H -3.7178 5.8786 2.1521 H 1 LIG1 0.0391 36 H -5.0607 5.0885 1.3167 H 1 LIG1 0.0391 37 H -5.1026 2.6873 3.0417 H 1 LIG1 0.0391 38 H -5.1771 2.6359 1.2786 H 1 LIG1 0.0391 39 H -3.9637 1.6963 2.1545 H 1 LIG1 0.0391 40 H 3.4218 4.2334 -2.0145 H 1 LIG1 0.0618 41 H -3.4408 -1.6337 -1.3698 H 1 LIG1 0.0618 42 H -2.1325 -3.3499 -0.1319 H 1 LIG1 0.0618 43 H 5.0400 2.8138 -0.7671 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 2 6 1 5 2 7 1 6 3 9 1 7 4 7 ar 8 4 13 ar 9 5 6 ar 10 5 12 ar 11 6 15 ar 12 7 14 ar 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 16 1 18 10 11 1 19 10 25 1 20 10 26 1 21 11 17 1 22 11 18 1 23 12 19 ar 24 12 27 1 25 13 20 ar 26 13 28 1 27 14 21 ar 28 14 29 1 29 15 22 ar 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 22 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 42 1 45 22 43 1 @MOLECULE LUMEFANTRINE 67 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6914 1.9259 0.5222 C.3 1 LIG1 0.0934 2 C 1.1894 2.9217 -0.5501 C.3 1 LIG1 0.0291 3 O -0.1346 0.9296 -0.0412 O.3 1 LIG1 -0.3859 4 C 0.0454 2.6328 1.7095 C.ar 1 LIG1 -0.0083 5 N 1.8439 2.3054 -1.7098 N.3 1 LIG1 -0.2996 6 C -1.2476 3.2347 1.6944 C.ar 1 LIG1 -0.0038 7 C 0.7997 2.6972 2.9054 C.ar 1 LIG1 -0.0371 8 C 1.9059 3.2780 -2.8080 C.3 1 LIG1 -0.0010 9 C 3.1738 1.7825 -1.3662 C.3 1 LIG1 -0.0010 10 C -1.7513 3.8398 2.8662 C.ar 1 LIG1 -0.0078 11 C -2.2708 3.4147 0.6391 C.ar 1 LIG1 -0.0091 12 C 0.3008 3.3380 4.0555 C.ar 1 LIG1 0.0419 13 C 2.3978 2.7405 -4.1623 C.3 1 LIG1 -0.0405 14 C 3.4853 0.4094 -1.9846 C.3 1 LIG1 -0.0405 15 C -3.1064 4.3615 2.6100 C.2 1 LIG1 -0.0089 16 C -0.9786 3.9178 4.0412 C.ar 1 LIG1 -0.0350 17 C -3.3621 4.1026 1.1933 C.ar 1 LIG1 -0.0082 18 C -2.3100 3.0525 -0.7264 C.ar 1 LIG1 -0.0520 19 CL 1.2630 3.4146 5.4854 Cl 1 LIG1 -0.0835 20 C 2.2381 3.7691 -5.2907 C.3 1 LIG1 -0.0548 21 C 4.8871 -0.0928 -1.6124 C.3 1 LIG1 -0.0548 22 C -3.9810 4.9662 3.4446 C.2 1 LIG1 -0.0463 23 C -4.4979 4.4371 0.4292 C.ar 1 LIG1 -0.0351 24 C -3.4406 3.3817 -1.5035 C.ar 1 LIG1 -0.0428 25 C 2.7351 3.2422 -6.6415 C.3 1 LIG1 -0.0652 26 C 5.1988 -1.4677 -2.2137 C.3 1 LIG1 -0.0652 27 C -3.8737 5.1430 4.8970 C.ar 1 LIG1 -0.0244 28 C -4.5303 4.0705 -0.9305 C.ar 1 LIG1 0.0416 29 C -3.9520 6.4372 5.4518 C.ar 1 LIG1 -0.0532 30 C -3.7563 4.0277 5.7554 C.ar 1 LIG1 -0.0532 31 CL -5.9046 4.4648 -1.8960 Cl 1 LIG1 -0.0835 32 C -3.8782 6.6191 6.8467 C.ar 1 LIG1 -0.0428 33 C -3.6815 4.2080 7.1502 C.ar 1 LIG1 -0.0428 34 C -3.7396 5.5046 7.6965 C.ar 1 LIG1 0.0410 35 CL -3.6478 5.7270 9.4049 Cl 1 LIG1 -0.0835 36 H 1.5472 1.3733 0.9075 H 1 LIG1 0.0657 37 H 0.3454 3.5221 -0.8835 H 1 LIG1 0.0455 38 H 1.8735 3.6355 -0.0881 H 1 LIG1 0.0455 39 H 0.3198 0.5654 -0.7864 H 1 LIG1 0.2103 40 H 1.7860 2.2584 2.9468 H 1 LIG1 0.0636 41 H 0.9049 3.6800 -2.9711 H 1 LIG1 0.0426 42 H 2.5213 4.1294 -2.5126 H 1 LIG1 0.0426 43 H 3.9442 2.5016 -1.6490 H 1 LIG1 0.0426 44 H 3.2817 1.6810 -0.2873 H 1 LIG1 0.0426 45 H 3.4493 2.4623 -4.0924 H 1 LIG1 0.0277 46 H 1.8444 1.8360 -4.4180 H 1 LIG1 0.0277 47 H 2.7415 -0.3107 -1.6414 H 1 LIG1 0.0277 48 H 3.3946 0.4407 -3.0688 H 1 LIG1 0.0277 49 H -1.3329 4.4228 4.9243 H 1 LIG1 0.0638 50 H -1.5039 2.5330 -1.2117 H 1 LIG1 0.0624 51 H 1.1894 4.0544 -5.3815 H 1 LIG1 0.0263 52 H 2.7846 4.6781 -5.0369 H 1 LIG1 0.0263 53 H 5.6344 0.6251 -1.9524 H 1 LIG1 0.0263 54 H 4.9813 -0.1461 -0.5271 H 1 LIG1 0.0263 55 H -4.9302 5.2831 3.0400 H 1 LIG1 0.0630 56 H -5.3331 4.9629 0.8666 H 1 LIG1 0.0638 57 H -3.4697 3.1045 -2.5470 H 1 LIG1 0.0632 58 H 2.6087 3.9931 -7.4217 H 1 LIG1 0.0230 59 H 3.7932 2.9825 -6.5982 H 1 LIG1 0.0230 60 H 2.1830 2.3520 -6.9443 H 1 LIG1 0.0230 61 H 6.1993 -1.7970 -1.9324 H 1 LIG1 0.0230 62 H 4.4908 -2.2200 -1.8648 H 1 LIG1 0.0230 63 H 5.1513 -1.4414 -3.3027 H 1 LIG1 0.0230 64 H -4.0624 7.2969 4.8068 H 1 LIG1 0.0624 65 H -3.7170 3.0296 5.3437 H 1 LIG1 0.0624 66 H -3.9301 7.6142 7.2635 H 1 LIG1 0.0632 67 H -3.5824 3.3507 7.7996 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 36 1 5 2 5 1 6 2 37 1 7 2 38 1 8 3 39 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 9 1 13 6 10 ar 14 6 11 1 15 7 12 ar 16 7 40 1 17 8 13 1 18 8 41 1 19 8 42 1 20 9 14 1 21 9 43 1 22 9 44 1 23 10 15 1 24 10 16 ar 25 11 17 ar 26 11 18 ar 27 12 16 ar 28 12 19 1 29 13 20 1 30 13 45 1 31 13 46 1 32 14 21 1 33 14 47 1 34 14 48 1 35 15 17 1 36 15 22 2 37 16 49 1 38 17 23 ar 39 18 24 ar 40 18 50 1 41 20 25 1 42 20 51 1 43 20 52 1 44 21 26 1 45 21 53 1 46 21 54 1 47 22 27 1 48 22 55 1 49 23 28 ar 50 23 56 1 51 24 28 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 25 60 1 56 26 61 1 57 26 62 1 58 26 63 1 59 27 29 ar 60 27 30 ar 61 28 31 1 62 29 32 ar 63 29 64 1 64 30 33 ar 65 30 65 1 66 32 34 ar 67 32 66 1 68 33 34 ar 69 33 67 1 70 34 35 1 @MOLECULE LUMEFANTRINE 67 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5171 2.5739 0.1566 C.3 1 LIG1 0.0934 2 C 1.9231 3.0533 -0.2920 C.3 1 LIG1 0.0291 3 O 0.5302 1.1829 0.3985 O.3 1 LIG1 -0.3859 4 C -0.0485 3.3144 1.3695 C.ar 1 LIG1 -0.0083 5 N 2.3351 2.6193 -1.6342 N.3 1 LIG1 -0.2996 6 C -1.4428 3.3398 1.6501 C.ar 1 LIG1 -0.0038 7 C 0.8175 4.0025 2.2573 C.ar 1 LIG1 -0.0371 8 C 3.3153 3.5605 -2.1894 C.3 1 LIG1 -0.0010 9 C 2.8578 1.2459 -1.6354 C.3 1 LIG1 -0.0010 10 C -1.9356 4.0607 2.7568 C.ar 1 LIG1 -0.0078 11 C -2.6037 2.7409 0.9612 C.ar 1 LIG1 -0.0091 12 C 0.3148 4.7336 3.3522 C.ar 1 LIG1 0.0419 13 C 3.6782 3.3456 -3.6694 C.3 1 LIG1 -0.0405 14 C 2.2608 0.3650 -2.7435 C.3 1 LIG1 -0.0405 15 C -3.4055 3.9391 2.8044 C.2 1 LIG1 -0.0089 16 C -1.0679 4.7803 3.6005 C.ar 1 LIG1 -0.0350 17 C -3.7687 3.1289 1.6398 C.ar 1 LIG1 -0.0082 18 C -2.7048 1.9003 -0.1694 C.ar 1 LIG1 -0.0520 19 CL 1.4002 5.5853 4.3880 Cl 1 LIG1 -0.0835 20 C 4.5840 4.4582 -4.2154 C.3 1 LIG1 -0.0548 21 C 2.8280 -1.0609 -2.7258 C.3 1 LIG1 -0.0548 22 C -4.2929 4.4364 3.6939 C.2 1 LIG1 -0.0463 23 C -5.0471 2.7233 1.2082 C.ar 1 LIG1 -0.0351 24 C -3.9795 1.4869 -0.6116 C.ar 1 LIG1 -0.0428 25 C 4.9519 4.2475 -5.6883 C.3 1 LIG1 -0.0652 26 C 2.2280 -1.9465 -3.8234 C.3 1 LIG1 -0.0652 27 C -4.0148 5.1379 4.9515 C.ar 1 LIG1 -0.0244 28 C -5.1455 1.8989 0.0693 C.ar 1 LIG1 0.0416 29 C -4.5190 6.4391 5.1543 C.ar 1 LIG1 -0.0532 30 C -3.3047 4.5001 5.9923 C.ar 1 LIG1 -0.0532 31 CL -6.6948 1.3822 -0.4867 Cl 1 LIG1 -0.0835 32 C -4.2846 7.1113 6.3698 C.ar 1 LIG1 -0.0428 33 C -3.0689 5.1712 7.2078 C.ar 1 LIG1 -0.0428 34 C -3.5564 6.4788 7.3961 C.ar 1 LIG1 0.0410 35 CL -3.2680 7.3023 8.8845 Cl 1 LIG1 -0.0835 36 H -0.1440 2.7839 -0.6817 H 1 LIG1 0.0657 37 H 1.8786 4.1433 -0.2881 H 1 LIG1 0.0455 38 H 2.6864 2.7856 0.4403 H 1 LIG1 0.0455 39 H 0.8420 0.7533 -0.3834 H 1 LIG1 0.2103 40 H 1.8859 3.9961 2.1083 H 1 LIG1 0.0636 41 H 2.9173 4.5726 -2.1049 H 1 LIG1 0.0426 42 H 4.2238 3.5473 -1.5849 H 1 LIG1 0.0426 43 H 3.9453 1.2554 -1.7241 H 1 LIG1 0.0426 44 H 2.6802 0.7582 -0.6786 H 1 LIG1 0.0426 45 H 4.1841 2.3887 -3.7976 H 1 LIG1 0.0277 46 H 2.7644 3.2998 -4.2633 H 1 LIG1 0.0277 47 H 2.4413 0.8120 -3.7206 H 1 LIG1 0.0277 48 H 1.1773 0.3250 -2.6241 H 1 LIG1 0.0277 49 H -1.4319 5.3697 4.4253 H 1 LIG1 0.0638 50 H -1.8411 1.5499 -0.7073 H 1 LIG1 0.0624 51 H 4.0875 5.4229 -4.1046 H 1 LIG1 0.0263 52 H 5.4971 4.5108 -3.6213 H 1 LIG1 0.0263 53 H 3.9114 -1.0247 -2.8462 H 1 LIG1 0.0263 54 H 2.6405 -1.5180 -1.7535 H 1 LIG1 0.0263 55 H -5.3404 4.2295 3.5347 H 1 LIG1 0.0630 56 H -5.9390 3.0257 1.7360 H 1 LIG1 0.0638 57 H -4.0621 0.8461 -1.4772 H 1 LIG1 0.0632 58 H 5.5942 5.0520 -6.0472 H 1 LIG1 0.0230 59 H 5.4856 3.3074 -5.8307 H 1 LIG1 0.0230 60 H 4.0617 4.2269 -6.3176 H 1 LIG1 0.0230 61 H 2.6498 -2.9511 -3.7858 H 1 LIG1 0.0230 62 H 1.1471 -2.0352 -3.7111 H 1 LIG1 0.0230 63 H 2.4304 -1.5378 -4.8138 H 1 LIG1 0.0230 64 H -5.0825 6.9291 4.3736 H 1 LIG1 0.0624 65 H -2.9330 3.4946 5.8569 H 1 LIG1 0.0624 66 H -4.6661 8.1114 6.5144 H 1 LIG1 0.0632 67 H -2.5165 4.6805 7.9957 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 36 1 5 2 5 1 6 2 37 1 7 2 38 1 8 3 39 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 9 1 13 6 10 ar 14 6 11 1 15 7 12 ar 16 7 40 1 17 8 13 1 18 8 41 1 19 8 42 1 20 9 14 1 21 9 43 1 22 9 44 1 23 10 15 1 24 10 16 ar 25 11 17 ar 26 11 18 ar 27 12 16 ar 28 12 19 1 29 13 20 1 30 13 45 1 31 13 46 1 32 14 21 1 33 14 47 1 34 14 48 1 35 15 17 1 36 15 22 2 37 16 49 1 38 17 23 ar 39 18 24 ar 40 18 50 1 41 20 25 1 42 20 51 1 43 20 52 1 44 21 26 1 45 21 53 1 46 21 54 1 47 22 27 1 48 22 55 1 49 23 28 ar 50 23 56 1 51 24 28 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 25 60 1 56 26 61 1 57 26 62 1 58 26 63 1 59 27 29 ar 60 27 30 ar 61 28 31 1 62 29 32 ar 63 29 64 1 64 30 33 ar 65 30 65 1 66 32 34 ar 67 32 66 1 68 33 34 ar 69 33 67 1 70 34 35 1 @MOLECULE OXYPHENCYCLIMINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.5420 1.4382 0.8110 C.2 1 LIG1 0.3205 2 C -1.4751 5.8236 0.1448 C.3 1 LIG1 0.1902 3 N 0.6802 1.2584 0.1483 N.pl3 1 LIG1 -0.2243 4 C -1.7151 4.4346 0.8114 C.2 1 LIG1 0.3446 5 N -1.6124 0.7263 0.6361 N.2 1 LIG1 -0.0841 6 O -0.5710 3.8502 1.2449 O.3 1 LIG1 -0.4500 7 C -0.5824 2.5594 1.8454 C.3 1 LIG1 0.1941 8 O -2.8291 3.9213 0.9223 O.2 1 LIG1 -0.2472 9 C -2.6438 6.2727 -0.7785 C.ar 1 LIG1 -0.0051 10 C -1.1284 6.9484 1.1956 C.3 1 LIG1 0.0026 11 O -0.2896 5.6812 -0.6273 O.3 1 LIG1 -0.3730 12 C 0.7486 0.3022 -0.9515 C.3 1 LIG1 0.0838 13 C -1.6001 -0.3248 -0.3802 C.3 1 LIG1 0.1353 14 C 1.8860 2.0396 0.4012 C.3 1 LIG1 0.0694 15 C -0.1893 -0.8777 -0.6750 C.3 1 LIG1 0.0252 16 C -4.0018 6.2266 -0.3659 C.ar 1 LIG1 -0.0553 17 C -2.3753 6.7849 -2.0755 C.ar 1 LIG1 -0.0553 18 C -2.2654 7.2797 2.2002 C.3 1 LIG1 -0.0467 19 C 0.1880 6.7220 1.9977 C.3 1 LIG1 -0.0467 20 C -3.4141 7.2095 -2.9261 C.ar 1 LIG1 -0.0614 21 C -5.0426 6.6506 -1.2138 C.ar 1 LIG1 -0.0614 22 C 0.5376 7.9194 2.8941 C.3 1 LIG1 -0.0527 23 C -1.9127 8.4585 3.1236 C.3 1 LIG1 -0.0527 24 C -0.5999 8.2173 3.8773 C.3 1 LIG1 -0.0530 25 C -4.7506 7.1403 -2.4979 C.ar 1 LIG1 -0.0617 26 H -1.4599 2.4440 2.4839 H 1 LIG1 0.0826 27 H 0.2790 2.4742 2.5074 H 1 LIG1 0.0826 28 H -0.9656 7.8561 0.6110 H 1 LIG1 0.0337 29 H 0.4085 5.4236 -0.0447 H 1 LIG1 0.2113 30 H 0.4634 0.8061 -1.8758 H 1 LIG1 0.0727 31 H 1.7675 -0.0631 -1.0841 H 1 LIG1 0.0727 32 H -2.2442 -1.1435 -0.0583 H 1 LIG1 0.0792 33 H -2.0424 0.0636 -1.2986 H 1 LIG1 0.0792 34 H 2.7171 1.7108 -0.2232 H 1 LIG1 0.0689 35 H 1.7143 3.0946 0.1875 H 1 LIG1 0.0689 36 H 2.1976 1.9417 1.4414 H 1 LIG1 0.0689 37 H -0.2128 -1.5590 -1.5258 H 1 LIG1 0.0341 38 H 0.1738 -1.4504 0.1798 H 1 LIG1 0.0341 39 H -4.2704 5.8716 0.6171 H 1 LIG1 0.0621 40 H -1.3647 6.8680 -2.4460 H 1 LIG1 0.0621 41 H -3.1783 7.5558 1.6794 H 1 LIG1 0.0269 42 H -2.5017 6.4028 2.8040 H 1 LIG1 0.0269 43 H 0.1005 5.8413 2.6332 H 1 LIG1 0.0269 44 H 1.0323 6.5417 1.3330 H 1 LIG1 0.0269 45 H -3.1827 7.5922 -3.9092 H 1 LIG1 0.0618 46 H -6.0671 6.6025 -0.8752 H 1 LIG1 0.0618 47 H 1.4571 7.7156 3.4437 H 1 LIG1 0.0265 48 H 0.7337 8.7975 2.2775 H 1 LIG1 0.0265 49 H -1.8295 9.3710 2.5318 H 1 LIG1 0.0265 50 H -2.7219 8.6267 3.8347 H 1 LIG1 0.0265 51 H -0.7196 7.3813 4.5676 H 1 LIG1 0.0265 52 H -0.3516 9.0888 4.4838 H 1 LIG1 0.0265 53 H -5.5477 7.4668 -3.1494 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 2 3 1 7 1 4 2 4 1 5 2 9 1 6 2 10 1 7 2 11 1 8 3 12 1 9 3 14 1 10 4 6 1 11 4 8 2 12 5 13 1 13 6 7 1 14 7 26 1 15 7 27 1 16 9 16 ar 17 9 17 ar 18 10 18 1 19 10 19 1 20 10 28 1 21 11 29 1 22 12 15 1 23 12 30 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 21 ar 34 16 39 1 35 17 20 ar 36 17 40 1 37 18 23 1 38 18 41 1 39 18 42 1 40 19 22 1 41 19 43 1 42 19 44 1 43 20 25 ar 44 20 45 1 45 21 25 ar 46 21 46 1 47 22 24 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 @MOLECULE OXYPHENCYCLIMINE 53 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8746 1.9978 -0.4701 C.2 1 LIG1 0.3205 2 C -2.6157 5.1659 0.4576 C.3 1 LIG1 0.1902 3 N 0.3191 0.7979 -0.0044 N.pl3 1 LIG1 -0.2243 4 C -1.8116 4.5157 -0.6987 C.2 1 LIG1 0.3446 5 N 2.1176 2.3532 -0.3609 N.2 1 LIG1 -0.0841 6 O -0.8904 3.6367 -0.2587 O.3 1 LIG1 -0.4500 7 C -0.0807 2.9365 -1.1880 C.3 1 LIG1 0.1941 8 O -2.0290 4.7614 -1.8871 O.2 1 LIG1 -0.2472 9 C -3.6657 6.1812 -0.0550 C.ar 1 LIG1 -0.0051 10 C -1.6743 5.7889 1.5535 C.3 1 LIG1 0.0026 11 O -3.2379 4.0810 1.1314 O.3 1 LIG1 -0.3730 12 C 1.1460 -0.0952 0.8001 C.3 1 LIG1 0.0838 13 C 3.0385 1.4732 0.3573 C.3 1 LIG1 0.1353 14 C -1.0839 0.4236 -0.1457 C.3 1 LIG1 0.0694 15 C 2.6065 -0.0089 0.3434 C.3 1 LIG1 0.0252 16 C -3.2870 7.2624 -0.8897 C.ar 1 LIG1 -0.0553 17 C -5.0306 6.0747 0.3164 C.ar 1 LIG1 -0.0553 18 C -0.5610 6.7375 1.0313 C.3 1 LIG1 -0.0467 19 C -2.4509 6.5105 2.6858 C.3 1 LIG1 -0.0467 20 C -5.9792 7.0137 -0.1329 C.ar 1 LIG1 -0.0614 21 C -4.2345 8.2011 -1.3402 C.ar 1 LIG1 -0.0614 22 C -1.5177 6.9613 3.8215 C.3 1 LIG1 -0.0527 23 C 0.3805 7.1816 2.1628 C.3 1 LIG1 -0.0527 24 C -0.3966 7.8683 3.2949 C.3 1 LIG1 -0.0530 25 C -5.5827 8.0783 -0.9613 C.ar 1 LIG1 -0.0617 26 H 0.4934 3.6536 -1.7771 H 1 LIG1 0.0826 27 H -0.7004 2.3771 -1.8897 H 1 LIG1 0.0826 28 H -1.1427 4.9573 2.0218 H 1 LIG1 0.0337 29 H -3.6950 4.4227 1.8839 H 1 LIG1 0.2113 30 H 1.0581 0.1912 1.8488 H 1 LIG1 0.0727 31 H 0.7952 -1.1243 0.7155 H 1 LIG1 0.0727 32 H 4.0330 1.5589 -0.0813 H 1 LIG1 0.0792 33 H 3.1322 1.8199 1.3873 H 1 LIG1 0.0792 34 H -1.2997 -0.5220 0.3522 H 1 LIG1 0.0689 35 H -1.7335 1.1804 0.2948 H 1 LIG1 0.0689 36 H -1.3464 0.3108 -1.1979 H 1 LIG1 0.0689 37 H 3.2491 -0.6037 0.9929 H 1 LIG1 0.0341 38 H 2.7074 -0.4181 -0.6631 H 1 LIG1 0.0341 39 H -2.2617 7.3751 -1.2072 H 1 LIG1 0.0621 40 H -5.3772 5.2763 0.9545 H 1 LIG1 0.0621 41 H 0.0375 6.2604 0.2557 H 1 LIG1 0.0269 42 H -0.9987 7.6280 0.5836 H 1 LIG1 0.0269 43 H -2.9724 7.3826 2.2894 H 1 LIG1 0.0269 44 H -3.2186 5.8578 3.1013 H 1 LIG1 0.0269 45 H -7.0141 6.9164 0.1605 H 1 LIG1 0.0618 46 H -3.9255 9.0150 -1.9795 H 1 LIG1 0.0618 47 H -2.0904 7.4865 4.5864 H 1 LIG1 0.0265 48 H -1.0834 6.0866 4.3074 H 1 LIG1 0.0265 49 H 0.9157 6.3161 2.5558 H 1 LIG1 0.0265 50 H 1.1382 7.8602 1.7700 H 1 LIG1 0.0265 51 H -0.8237 8.8035 2.9304 H 1 LIG1 0.0265 52 H 0.2818 8.1330 4.1064 H 1 LIG1 0.0265 53 H -6.3108 8.7977 -1.3061 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 5 2 3 1 7 1 4 2 4 1 5 2 9 1 6 2 10 1 7 2 11 1 8 3 12 1 9 3 14 1 10 4 6 1 11 4 8 2 12 5 13 1 13 6 7 1 14 7 26 1 15 7 27 1 16 9 16 ar 17 9 17 ar 18 10 18 1 19 10 19 1 20 10 28 1 21 11 29 1 22 12 15 1 23 12 30 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 21 ar 34 16 39 1 35 17 20 ar 36 17 40 1 37 18 23 1 38 18 41 1 39 18 42 1 40 19 22 1 41 19 43 1 42 19 44 1 43 20 25 ar 44 20 45 1 45 21 25 ar 46 21 46 1 47 22 24 1 48 22 47 1 49 22 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 @MOLECULE DIETHYLPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.4964 -1.0777 -0.0939 O.2 1 LIG1 -0.2904 2 N -0.4528 0.7401 0.1344 N.3 1 LIG1 -0.2933 3 C 0.4191 -0.0778 -0.7628 C.3 1 LIG1 0.0708 4 C -1.2156 1.8184 -0.5107 C.3 1 LIG1 -0.0033 5 C 0.0526 1.0634 1.4782 C.3 1 LIG1 -0.0033 6 C 1.2701 -1.1871 -0.0885 C.2 1 LIG1 0.1799 7 C -0.3456 -0.6635 -1.9728 C.3 1 LIG1 -0.0422 8 C -0.3870 2.8033 -1.3587 C.3 1 LIG1 -0.0523 9 C 1.2968 1.9665 1.5008 C.3 1 LIG1 -0.0523 10 C 0.6071 -2.3835 0.5235 C.ar 1 LIG1 0.0190 11 C 1.4040 -3.4984 0.8791 C.ar 1 LIG1 -0.0512 12 C -0.7825 -2.4353 0.7938 C.ar 1 LIG1 -0.0512 13 C 0.8280 -4.6390 1.4713 C.ar 1 LIG1 -0.0611 14 C -1.3586 -3.5758 1.3863 C.ar 1 LIG1 -0.0611 15 C -0.5549 -4.6795 1.7239 C.ar 1 LIG1 -0.0617 16 H 1.1517 0.6112 -1.1829 H 1 LIG1 0.0542 17 H -1.9728 1.3641 -1.1499 H 1 LIG1 0.0424 18 H -1.7806 2.3714 0.2404 H 1 LIG1 0.0424 19 H -0.7410 1.5293 2.0632 H 1 LIG1 0.0424 20 H 0.2747 0.1415 2.0147 H 1 LIG1 0.0424 21 H 0.2716 -1.3669 -2.5336 H 1 LIG1 0.0249 22 H -1.2531 -1.1876 -1.6754 H 1 LIG1 0.0249 23 H -0.6387 0.1151 -2.6761 H 1 LIG1 0.0249 24 H -1.0373 3.5690 -1.7818 H 1 LIG1 0.0242 25 H 0.3755 3.3204 -0.7822 H 1 LIG1 0.0242 26 H 0.1066 2.3128 -2.1967 H 1 LIG1 0.0242 27 H 1.7267 1.9870 2.5023 H 1 LIG1 0.0242 28 H 2.0745 1.6183 0.8215 H 1 LIG1 0.0242 29 H 1.0531 2.9965 1.2481 H 1 LIG1 0.0242 30 H 2.4692 -3.4939 0.6976 H 1 LIG1 0.0625 31 H -1.4332 -1.6077 0.5613 H 1 LIG1 0.0625 32 H 1.4492 -5.4829 1.7328 H 1 LIG1 0.0618 33 H -2.4200 -3.6015 1.5848 H 1 LIG1 0.0618 34 H -0.9975 -5.5534 2.1789 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 16 1 8 4 8 1 9 4 17 1 10 4 18 1 11 5 9 1 12 5 19 1 13 5 20 1 14 6 10 1 15 7 21 1 16 7 22 1 17 7 23 1 18 8 24 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 9 29 1 24 10 11 ar 25 10 12 ar 26 11 13 ar 27 11 30 1 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 32 1 32 14 15 ar 33 14 33 1 34 15 34 1 @MOLECULE DIETHYLPROPION 34 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8698 -0.9986 -1.4917 O.2 1 LIG1 -0.2904 2 N 0.1372 1.3071 -0.0214 N.3 1 LIG1 -0.2933 3 C -0.2829 -0.0538 0.4300 C.3 1 LIG1 0.0708 4 C -0.5076 1.7632 -1.2610 C.3 1 LIG1 -0.0033 5 C 0.0499 2.3185 1.0398 C.3 1 LIG1 -0.0033 6 C 0.3239 -1.2147 -0.4082 C.2 1 LIG1 0.1799 7 C -1.8240 -0.2007 0.5095 C.3 1 LIG1 -0.0422 8 C 0.4167 2.6975 -2.0572 C.3 1 LIG1 -0.0523 9 C 1.1559 2.1421 2.0927 C.3 1 LIG1 -0.0523 10 C 0.2248 -2.6084 0.1262 C.ar 1 LIG1 0.0190 11 C -0.0368 -2.8805 1.4919 C.ar 1 LIG1 -0.0512 12 C 0.4429 -3.6979 -0.7507 C.ar 1 LIG1 -0.0512 13 C -0.1005 -4.2077 1.9596 C.ar 1 LIG1 -0.0611 14 C 0.3791 -5.0245 -0.2821 C.ar 1 LIG1 -0.0611 15 C 0.1051 -5.2806 1.0735 C.ar 1 LIG1 -0.0617 16 H 0.1026 -0.1796 1.4376 H 1 LIG1 0.0542 17 H -0.7475 0.9227 -1.9113 H 1 LIG1 0.0424 18 H -1.4587 2.2512 -1.0415 H 1 LIG1 0.0424 19 H 0.1734 3.3152 0.6179 H 1 LIG1 0.0424 20 H -0.9330 2.3192 1.5099 H 1 LIG1 0.0424 21 H -2.1171 -1.1480 0.9610 H 1 LIG1 0.0249 22 H -2.2776 0.5807 1.1174 H 1 LIG1 0.0249 23 H -2.2915 -0.1640 -0.4747 H 1 LIG1 0.0249 24 H -0.0432 2.9697 -3.0073 H 1 LIG1 0.0242 25 H 0.6338 3.6240 -1.5273 H 1 LIG1 0.0242 26 H 1.3658 2.2091 -2.2807 H 1 LIG1 0.0242 27 H 1.1554 2.9819 2.7876 H 1 LIG1 0.0242 28 H 1.0289 1.2386 2.6876 H 1 LIG1 0.0242 29 H 2.1407 2.1041 1.6260 H 1 LIG1 0.0242 30 H -0.1914 -2.0874 2.2067 H 1 LIG1 0.0625 31 H 0.6568 -3.5280 -1.7962 H 1 LIG1 0.0625 32 H -0.3046 -4.4022 3.0022 H 1 LIG1 0.0618 33 H 0.5423 -5.8459 -0.9642 H 1 LIG1 0.0618 34 H 0.0569 -6.2977 1.4337 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 16 1 8 4 8 1 9 4 17 1 10 4 18 1 11 5 9 1 12 5 19 1 13 5 20 1 14 6 10 1 15 7 21 1 16 7 22 1 17 7 23 1 18 8 24 1 19 8 25 1 20 8 26 1 21 9 27 1 22 9 28 1 23 9 29 1 24 10 11 ar 25 10 12 ar 26 11 13 ar 27 11 30 1 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 32 1 32 14 15 ar 33 14 33 1 34 15 34 1 @MOLECULE THIORIDAZINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2536 1.5429 -0.3905 N.pl3 1 LIG1 -0.2982 2 C 0.2187 0.1589 -0.1283 C.ar 1 LIG1 0.0489 3 S 1.9642 0.5896 1.9987 S.3 1 LIG1 -0.0857 4 C 1.3008 2.4047 -0.0078 C.ar 1 LIG1 0.0479 5 C 0.9496 -0.4016 0.9474 C.ar 1 LIG1 0.0342 6 C 2.1504 2.0865 1.0806 C.ar 1 LIG1 0.0341 7 C -1.0646 2.1845 -0.5091 C.3 1 LIG1 0.0188 8 N -3.6414 3.3786 2.1651 N.3 1 LIG1 -0.3023 9 C -0.5558 -0.7042 -0.9408 C.ar 1 LIG1 -0.0258 10 C -1.6641 2.5396 0.8676 C.3 1 LIG1 -0.0212 11 C -3.1141 3.0903 0.8134 C.3 1 LIG1 0.0116 12 C 0.8756 -1.7828 1.2157 C.ar 1 LIG1 -0.0451 13 C -0.6239 -2.0862 -0.6780 C.ar 1 LIG1 0.0094 14 S -1.6144 -3.1053 -1.7336 S.3 1 LIG1 -0.1285 15 C 0.0912 -2.6264 0.4093 C.ar 1 LIG1 -0.0472 16 H -3.7517 2.3344 0.3517 H 1 LIG1 0.0463 17 C -3.6409 2.2044 3.0354 C.3 1 LIG1 -0.0125 18 C -5.0287 3.8502 2.0972 C.3 1 LIG1 -0.0011 19 C 1.5183 3.6199 -0.7023 C.ar 1 LIG1 -0.0393 20 C 3.1709 2.9762 1.4729 C.ar 1 LIG1 -0.0462 21 C -3.1794 4.3841 -0.0395 C.3 1 LIG1 -0.0373 22 C -1.4928 -4.8190 -1.1524 C.3 1 LIG1 -0.0135 23 C -5.1244 5.1635 1.3098 C.3 1 LIG1 -0.0402 24 C 2.5433 4.5025 -0.3128 C.ar 1 LIG1 -0.0599 25 C 3.3686 4.1833 0.7792 C.ar 1 LIG1 -0.0606 26 C -4.5953 4.9629 -0.1084 C.3 1 LIG1 -0.0505 27 H -1.7687 1.5467 -1.0401 H 1 LIG1 0.0468 28 H -0.9879 3.0752 -1.1279 H 1 LIG1 0.0468 29 H -1.0989 -0.3152 -1.7890 H 1 LIG1 0.0647 30 H -1.0204 3.2572 1.3783 H 1 LIG1 0.0296 31 H -1.6342 1.6265 1.4598 H 1 LIG1 0.0296 32 H 1.4286 -2.2015 2.0437 H 1 LIG1 0.0630 33 H 0.0570 -3.6802 0.6373 H 1 LIG1 0.0629 34 H -4.1429 2.4219 3.9790 H 1 LIG1 0.0391 35 H -4.1516 1.3618 2.5671 H 1 LIG1 0.0391 36 H -2.6293 1.8981 3.2977 H 1 LIG1 0.0391 37 H -5.6628 3.0885 1.6404 H 1 LIG1 0.0426 38 H -5.4104 4.0199 3.1050 H 1 LIG1 0.0426 39 H 0.9108 3.8870 -1.5535 H 1 LIG1 0.0636 40 H 3.8095 2.7311 2.3090 H 1 LIG1 0.0629 41 H -2.4989 5.1313 0.3718 H 1 LIG1 0.0280 42 H -2.8477 4.1930 -1.0590 H 1 LIG1 0.0280 43 H -2.0925 -5.4707 -1.7877 H 1 LIG1 0.0344 44 H -0.4593 -5.1638 -1.1875 H 1 LIG1 0.0344 45 H -1.8611 -4.9048 -0.1300 H 1 LIG1 0.0344 46 H -6.1590 5.5059 1.2774 H 1 LIG1 0.0278 47 H -4.5528 5.9425 1.8162 H 1 LIG1 0.0278 48 H 2.6962 5.4247 -0.8539 H 1 LIG1 0.0618 49 H 4.1544 4.8600 1.0814 H 1 LIG1 0.0618 50 H -4.5956 5.9076 -0.6529 H 1 LIG1 0.0266 51 H -5.2480 4.2814 -0.6554 H 1 LIG1 0.0266 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 5 ar 5 2 9 ar 6 3 6 1 7 3 5 1 8 4 6 ar 9 4 19 ar 10 5 12 ar 11 6 20 ar 12 7 10 1 13 7 27 1 14 7 28 1 15 8 11 1 16 8 17 1 17 8 18 1 18 9 13 ar 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 21 1 24 11 16 1 25 12 15 ar 26 12 32 1 27 13 14 1 28 13 15 ar 29 14 22 1 30 15 33 1 31 17 34 1 32 17 35 1 33 17 36 1 34 18 23 1 35 18 37 1 36 18 38 1 37 19 24 ar 38 19 39 1 39 20 25 ar 40 20 40 1 41 21 26 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 @MOLECULE THIORIDAZINE 51 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3520 1.6681 -0.3924 N.pl3 1 LIG1 -0.2982 2 C 0.2424 0.2899 -0.1189 C.ar 1 LIG1 0.0489 3 S 2.0251 0.6405 1.9927 S.3 1 LIG1 -0.0857 4 C 1.4472 2.4739 -0.0230 C.ar 1 LIG1 0.0479 5 C 0.9503 -0.3016 0.9558 C.ar 1 LIG1 0.0342 6 C 2.2853 2.1186 1.0627 C.ar 1 LIG1 0.0341 7 C -0.9313 2.3766 -0.5129 C.3 1 LIG1 0.0188 8 N -3.5423 3.5281 2.1467 N.3 1 LIG1 -0.3023 9 C -0.5935 -0.5338 -0.9115 C.ar 1 LIG1 -0.0258 10 C -1.6405 2.5304 0.8489 C.3 1 LIG1 -0.0212 11 C -2.9322 3.3897 0.8063 C.3 1 LIG1 0.0116 12 C 0.8001 -1.6737 1.2383 C.ar 1 LIG1 -0.0451 13 C -0.7386 -1.9068 -0.6337 C.ar 1 LIG1 0.0094 14 S -1.8021 -2.8756 -1.6653 S.3 1 LIG1 -0.1285 15 C -0.0414 -2.4779 0.4494 C.ar 1 LIG1 -0.0472 16 H -2.6707 4.3858 0.4450 H 1 LIG1 0.0463 17 C -2.6360 4.1317 3.1217 C.3 1 LIG1 -0.0125 18 C -4.7331 4.3830 2.0951 C.3 1 LIG1 -0.0011 19 C 1.7324 3.6643 -0.7355 C.ar 1 LIG1 -0.0393 20 C 3.3571 2.9531 1.4394 C.ar 1 LIG1 -0.0462 21 C -3.9741 2.7678 -0.1599 C.3 1 LIG1 -0.0373 22 C -1.7855 -4.5847 -1.0588 C.3 1 LIG1 -0.0135 23 C -5.8118 3.7686 1.1937 C.3 1 LIG1 -0.0402 24 C 2.8085 4.4913 -0.3621 C.ar 1 LIG1 -0.0599 25 C 3.6194 4.1389 0.7306 C.ar 1 LIG1 -0.0606 26 C -5.2683 3.5837 -0.2212 C.3 1 LIG1 -0.0505 27 H -1.5754 1.8584 -1.2190 H 1 LIG1 0.0468 28 H -0.7972 3.3660 -0.9459 H 1 LIG1 0.0468 29 H -1.1269 -0.1235 -1.7554 H 1 LIG1 0.0647 30 H -0.9140 2.9812 1.5228 H 1 LIG1 0.0296 31 H -1.8713 1.5470 1.2607 H 1 LIG1 0.0296 32 H 1.3365 -2.1159 2.0651 H 1 LIG1 0.0630 33 H -0.1340 -3.5257 0.6884 H 1 LIG1 0.0629 34 H -3.1536 4.3274 4.0617 H 1 LIG1 0.0391 35 H -1.8088 3.4674 3.3675 H 1 LIG1 0.0391 36 H -2.2302 5.0761 2.7564 H 1 LIG1 0.0391 37 H -5.1447 4.5032 3.0982 H 1 LIG1 0.0426 38 H -4.4655 5.3794 1.7390 H 1 LIG1 0.0426 39 H 1.1368 3.9524 -1.5887 H 1 LIG1 0.0636 40 H 3.9865 2.6805 2.2739 H 1 LIG1 0.0629 41 H -3.5740 2.7014 -1.1706 H 1 LIG1 0.0280 42 H -4.2005 1.7464 0.1502 H 1 LIG1 0.0280 43 H -2.4345 -5.2052 -1.6767 H 1 LIG1 0.0344 44 H -0.7773 -4.9971 -1.1003 H 1 LIG1 0.0344 45 H -2.1457 -4.6308 -0.0310 H 1 LIG1 0.0344 46 H -6.1325 2.8083 1.6002 H 1 LIG1 0.0278 47 H -6.6933 4.4099 1.1742 H 1 LIG1 0.0278 48 H 3.0120 5.3958 -0.9163 H 1 LIG1 0.0618 49 H 4.4446 4.7727 1.0204 H 1 LIG1 0.0618 50 H -5.0719 4.5565 -0.6737 H 1 LIG1 0.0266 51 H -6.0051 3.0842 -0.8508 H 1 LIG1 0.0266 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 5 ar 5 2 9 ar 6 3 6 1 7 3 5 1 8 4 6 ar 9 4 19 ar 10 5 12 ar 11 6 20 ar 12 7 10 1 13 7 27 1 14 7 28 1 15 8 11 1 16 8 17 1 17 8 18 1 18 9 13 ar 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 21 1 24 11 16 1 25 12 15 ar 26 12 32 1 27 13 14 1 28 13 15 ar 29 14 22 1 30 15 33 1 31 17 34 1 32 17 35 1 33 17 36 1 34 18 23 1 35 18 37 1 36 18 38 1 37 19 24 ar 38 19 39 1 39 20 25 ar 40 20 40 1 41 21 26 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 23 47 1 50 24 25 ar 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 @MOLECULE TROPICAMIDE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.7591 -1.5896 2.2613 O.2 1 LIG1 -0.2748 2 O -1.3986 2.3094 0.2451 O.3 1 LIG1 -0.3939 3 N 0.3480 -1.8025 1.4741 N.am 1 LIG1 -0.2969 4 N -1.1785 -6.5745 0.3370 N.ar 1 LIG1 -0.2632 5 C -1.2688 -0.1182 0.4633 C.3 1 LIG1 0.0838 6 C -0.8780 -1.2134 1.4861 C.2 1 LIG1 0.2255 7 C 0.5691 -3.0567 2.2135 C.3 1 LIG1 0.0398 8 C -1.1785 -0.6177 -0.9876 C.ar 1 LIG1 -0.0334 9 C 1.5470 -1.2871 0.7982 C.3 1 LIG1 0.0122 10 C -0.6284 1.2543 0.7853 C.3 1 LIG1 0.0593 11 C -0.0401 -4.2831 1.5454 C.ar 1 LIG1 -0.0273 12 C -0.4406 0.0720 -1.9801 C.ar 1 LIG1 -0.0578 13 C -1.8787 -1.7902 -1.3582 C.ar 1 LIG1 -0.0578 14 C 2.3777 -0.3973 1.7349 C.3 1 LIG1 -0.0493 15 C -0.5912 -5.3169 2.3301 C.ar 1 LIG1 -0.0389 16 C -0.0602 -4.4286 0.1407 C.ar 1 LIG1 -0.0389 17 C -0.3833 -0.4164 -3.2999 C.ar 1 LIG1 -0.0615 18 C -1.8200 -2.2798 -2.6767 C.ar 1 LIG1 -0.0615 19 C -1.0693 -1.5942 -3.6487 C.ar 1 LIG1 -0.0617 20 C -1.1480 -6.4358 1.6794 C.ar 1 LIG1 0.0279 21 C -0.6424 -5.5868 -0.4103 C.ar 1 LIG1 0.0279 22 H -2.3405 0.0226 0.6181 H 1 LIG1 0.0466 23 H 1.6351 -3.2476 2.3428 H 1 LIG1 0.0514 24 H 0.1776 -2.9606 3.2279 H 1 LIG1 0.0514 25 H 2.1609 -2.1193 0.4509 H 1 LIG1 0.0462 26 H 1.3062 -0.7349 -0.1046 H 1 LIG1 0.0462 27 H 0.3950 1.3341 0.4228 H 1 LIG1 0.0568 28 H -0.5873 1.4090 1.8644 H 1 LIG1 0.0568 29 H 0.0941 0.9803 -1.7499 H 1 LIG1 0.0621 30 H -2.4632 -2.3283 -0.6259 H 1 LIG1 0.0621 31 H 3.2494 0.0014 1.2156 H 1 LIG1 0.0245 32 H 1.8018 0.4470 2.1120 H 1 LIG1 0.0245 33 H 2.7374 -0.9605 2.5964 H 1 LIG1 0.0245 34 H -0.5946 -5.2557 3.4084 H 1 LIG1 0.0636 35 H 0.3552 -3.6725 -0.5090 H 1 LIG1 0.0636 36 H 0.1877 0.1156 -4.0466 H 1 LIG1 0.0618 37 H -2.3529 -3.1811 -2.9417 H 1 LIG1 0.0618 38 H -1.0242 -1.9678 -4.6611 H 1 LIG1 0.0618 39 H -2.2671 2.2729 0.6164 H 1 LIG1 0.2094 40 H -1.5812 -7.2413 2.2536 H 1 LIG1 0.0829 41 H -0.6773 -5.7229 -1.4811 H 1 LIG1 0.0829 @BOND 1 1 6 2 2 2 10 1 3 2 39 1 4 3 6 am 5 3 7 1 6 3 9 1 7 4 20 ar 8 4 21 ar 9 5 6 1 10 5 8 1 11 5 10 1 12 5 22 1 13 7 11 1 14 7 23 1 15 7 24 1 16 8 12 ar 17 8 13 ar 18 9 14 1 19 9 25 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 15 ar 24 11 16 ar 25 12 17 ar 26 12 29 1 27 13 18 ar 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 20 ar 33 15 34 1 34 16 21 ar 35 16 35 1 36 17 19 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 40 1 42 21 41 1 @MOLECULE TROPICAMIDE 41 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.9820 -1.6287 0.9181 O.2 1 LIG1 -0.2748 2 O 0.9597 2.3081 -0.5833 O.3 1 LIG1 -0.3939 3 N -0.2013 -1.7290 1.4898 N.am 1 LIG1 -0.2969 4 N 1.0563 -6.7082 0.7532 N.ar 1 LIG1 -0.2632 5 C 0.6381 -0.0931 -0.2856 C.3 1 LIG1 0.0838 6 C 0.8323 -1.2094 0.7703 C.2 1 LIG1 0.2255 7 C 0.0515 -2.8211 2.4492 C.3 1 LIG1 0.0398 8 C -0.4335 -0.4235 -1.3321 C.ar 1 LIG1 -0.0334 9 C -1.5683 -1.1877 1.5563 C.3 1 LIG1 0.0122 10 C 0.6004 1.3160 0.3575 C.3 1 LIG1 0.0593 11 C 0.3981 -4.1731 1.8303 C.ar 1 LIG1 -0.0273 12 C -0.2724 -1.5759 -2.1359 C.ar 1 LIG1 -0.0578 13 C -1.5639 0.4020 -1.5438 C.ar 1 LIG1 -0.0578 14 C -2.5841 -2.0745 0.8200 C.3 1 LIG1 -0.0493 15 C 0.0179 -4.5261 0.5155 C.ar 1 LIG1 -0.0389 16 C 1.1060 -5.1246 2.5932 C.ar 1 LIG1 -0.0389 17 C -1.2297 -1.9116 -3.1122 C.ar 1 LIG1 -0.0615 18 C -2.5212 0.0662 -2.5207 C.ar 1 LIG1 -0.0615 19 C -2.3567 -1.0915 -3.3034 C.ar 1 LIG1 -0.0617 20 C 0.3731 -5.7987 0.0272 C.ar 1 LIG1 0.0279 21 C 1.4114 -6.3705 2.0106 C.ar 1 LIG1 0.0279 22 H 1.5645 -0.1133 -0.8636 H 1 LIG1 0.0466 23 H 0.8554 -2.5228 3.1249 H 1 LIG1 0.0514 24 H -0.8146 -2.9846 3.0916 H 1 LIG1 0.0514 25 H -1.8677 -1.0862 2.6003 H 1 LIG1 0.0462 26 H -1.6291 -0.1777 1.1638 H 1 LIG1 0.0462 27 H 1.3203 1.3760 1.1751 H 1 LIG1 0.0568 28 H -0.3680 1.5629 0.7886 H 1 LIG1 0.0568 29 H 0.5893 -2.2138 -2.0018 H 1 LIG1 0.0621 30 H -1.7177 1.2983 -0.9633 H 1 LIG1 0.0621 31 H -3.5820 -1.6388 0.8707 H 1 LIG1 0.0245 32 H -2.3335 -2.1956 -0.2323 H 1 LIG1 0.0245 33 H -2.6380 -3.0688 1.2638 H 1 LIG1 0.0245 34 H -0.5317 -3.8457 -0.1164 H 1 LIG1 0.0636 35 H 1.4133 -4.9067 3.6054 H 1 LIG1 0.0636 36 H -1.0980 -2.7981 -3.7150 H 1 LIG1 0.0618 37 H -3.3830 0.6999 -2.6704 H 1 LIG1 0.0618 38 H -3.0917 -1.3476 -4.0523 H 1 LIG1 0.0618 39 H 1.8316 2.1256 -0.8993 H 1 LIG1 0.2094 40 H 0.0987 -6.0942 -0.9747 H 1 LIG1 0.0829 41 H 1.9549 -7.1166 2.5711 H 1 LIG1 0.0829 @BOND 1 1 6 2 2 2 10 1 3 2 39 1 4 3 6 am 5 3 7 1 6 3 9 1 7 4 20 ar 8 4 21 ar 9 5 6 1 10 5 8 1 11 5 10 1 12 5 22 1 13 7 11 1 14 7 23 1 15 7 24 1 16 8 12 ar 17 8 13 ar 18 9 14 1 19 9 25 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 15 ar 24 11 16 ar 25 12 17 ar 26 12 29 1 27 13 18 ar 28 13 30 1 29 14 31 1 30 14 32 1 31 14 33 1 32 15 20 ar 33 15 34 1 34 16 21 ar 35 16 35 1 36 17 19 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 38 1 41 20 40 1 42 21 41 1 @MOLECULE MEPIVACAINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3183 1.2268 -0.3443 C.2 1 LIG1 0.2344 2 N -0.0957 -0.0001 -0.7035 N.am 1 LIG1 -0.2837 3 C -1.2257 -0.6695 -0.1680 C.ar 1 LIG1 0.0393 4 N 1.4982 2.9996 -1.7369 N.3 1 LIG1 -0.2946 5 C 1.6314 1.7193 -0.9805 C.3 1 LIG1 0.0873 6 O -0.2995 1.9509 0.4377 O.2 1 LIG1 -0.2737 7 C -1.0193 -1.7990 0.6627 C.ar 1 LIG1 -0.0290 8 C -2.5476 -0.2625 -0.4926 C.ar 1 LIG1 -0.0290 9 H 1.9606 0.9498 -1.6824 H 1 LIG1 0.0558 10 C 0.4528 2.9617 -2.7611 C.3 1 LIG1 -0.0120 11 C 2.7743 3.3588 -2.3659 C.3 1 LIG1 -0.0007 12 C -3.4361 -2.0707 0.8934 C.ar 1 LIG1 -0.0611 13 C 2.7118 1.8466 0.1171 C.3 1 LIG1 -0.0288 14 C -2.1279 -2.4902 1.1934 C.ar 1 LIG1 -0.0571 15 C -3.6439 -0.9638 0.0514 C.ar 1 LIG1 -0.0571 16 C 0.3833 -2.2729 1.0053 C.3 1 LIG1 -0.0379 17 C -2.8209 0.9017 -1.4310 C.3 1 LIG1 -0.0379 18 C 3.8724 3.5438 -1.3044 C.3 1 LIG1 -0.0401 19 C 4.0587 2.2665 -0.4801 C.3 1 LIG1 -0.0500 20 H 0.5273 -0.5497 -1.2767 H 1 LIG1 0.1549 21 H 0.4260 3.8965 -3.3224 H 1 LIG1 0.0391 22 H 0.6183 2.1479 -3.4686 H 1 LIG1 0.0391 23 H -0.5385 2.8408 -2.3253 H 1 LIG1 0.0391 24 H 3.0704 2.5955 -3.0879 H 1 LIG1 0.0427 25 H 2.6644 4.2922 -2.9200 H 1 LIG1 0.0427 26 H -4.2814 -2.6035 1.3034 H 1 LIG1 0.0618 27 H 2.4031 2.5823 0.8619 H 1 LIG1 0.0285 28 H 2.8295 0.9007 0.6480 H 1 LIG1 0.0285 29 H -1.9803 -3.3466 1.8350 H 1 LIG1 0.0621 30 H -4.6537 -0.6594 -0.1822 H 1 LIG1 0.0621 31 H 0.3616 -3.1391 1.6672 H 1 LIG1 0.0278 32 H 0.9220 -2.5547 0.1004 H 1 LIG1 0.0278 33 H 0.9402 -1.4810 1.5073 H 1 LIG1 0.0278 34 H -2.6655 1.8502 -0.9172 H 1 LIG1 0.0278 35 H -2.1640 0.8642 -2.3002 H 1 LIG1 0.0278 36 H -3.8485 0.8817 -1.7949 H 1 LIG1 0.0278 37 H 4.8127 3.8146 -1.7854 H 1 LIG1 0.0278 38 H 3.6113 4.3737 -0.6461 H 1 LIG1 0.0278 39 H 4.7919 2.4272 0.3107 H 1 LIG1 0.0266 40 H 4.4478 1.4693 -1.1146 H 1 LIG1 0.0266 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 20 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 14 ar 14 7 16 1 15 8 15 ar 16 8 17 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 18 1 21 11 24 1 22 11 25 1 23 12 15 ar 24 12 14 ar 25 12 26 1 26 13 19 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 @MOLECULE MEPIVACAINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.3613 1.6316 -1.1195 C.2 1 LIG1 0.2344 2 N -0.1797 0.5380 -0.3579 N.am 1 LIG1 -0.2837 3 C -1.1863 -0.3884 0.0215 C.ar 1 LIG1 0.0393 4 N 2.0635 1.7238 -1.9050 N.3 1 LIG1 -0.2946 5 C 0.8855 2.4908 -1.3984 C.3 1 LIG1 0.0873 6 O -1.4525 1.9699 -1.5779 O.2 1 LIG1 -0.2737 7 C -2.2497 -0.0149 0.8890 C.ar 1 LIG1 -0.0290 8 C -1.0849 -1.7297 -0.4277 C.ar 1 LIG1 -0.0290 9 H 0.5993 3.2120 -2.1670 H 1 LIG1 0.0558 10 C 1.7682 0.9707 -3.1259 C.3 1 LIG1 -0.0120 11 C 3.1890 2.6255 -2.1780 C.3 1 LIG1 -0.0007 12 C -3.1347 -2.2920 0.7771 C.ar 1 LIG1 -0.0611 13 C 1.2449 3.2841 -0.1200 C.3 1 LIG1 -0.0288 14 C -3.2223 -0.9708 1.2492 C.ar 1 LIG1 -0.0571 15 C -2.0656 -2.6711 -0.0531 C.ar 1 LIG1 -0.0571 16 C -2.3661 1.3856 1.4705 C.3 1 LIG1 -0.0379 17 C 0.0544 -2.1772 -1.3282 C.3 1 LIG1 -0.0379 18 C 3.6123 3.3796 -0.9067 C.3 1 LIG1 -0.0401 19 C 2.4473 4.2033 -0.3525 C.3 1 LIG1 -0.0500 20 H 0.7748 0.2887 -0.1428 H 1 LIG1 0.1549 21 H 2.6550 0.4425 -3.4783 H 1 LIG1 0.0391 22 H 1.0032 0.2126 -2.9677 H 1 LIG1 0.0391 23 H 1.4281 1.6294 -3.9266 H 1 LIG1 0.0391 24 H 4.0415 2.0515 -2.5442 H 1 LIG1 0.0427 25 H 2.9250 3.3356 -2.9641 H 1 LIG1 0.0427 26 H -3.8827 -3.0178 1.0602 H 1 LIG1 0.0618 27 H 0.3923 3.8794 0.2103 H 1 LIG1 0.0285 28 H 1.4747 2.5972 0.6963 H 1 LIG1 0.0285 29 H -4.0391 -0.6954 1.9004 H 1 LIG1 0.0621 30 H -2.0027 -3.6913 -0.4026 H 1 LIG1 0.0621 31 H -2.9807 1.3854 2.3710 H 1 LIG1 0.0278 32 H -1.3883 1.7832 1.7431 H 1 LIG1 0.0278 33 H -2.8283 2.0598 0.7497 H 1 LIG1 0.0278 34 H 1.0148 -1.8195 -0.9561 H 1 LIG1 0.0278 35 H 0.1078 -3.2646 -1.3870 H 1 LIG1 0.0278 36 H -0.0940 -1.7932 -2.3371 H 1 LIG1 0.0278 37 H 3.9578 2.6700 -0.1536 H 1 LIG1 0.0278 38 H 4.4563 4.0338 -1.1266 H 1 LIG1 0.0278 39 H 2.1812 4.9919 -1.0574 H 1 LIG1 0.0266 40 H 2.7360 4.6945 0.5772 H 1 LIG1 0.0266 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 20 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 14 ar 14 7 16 1 15 8 15 ar 16 8 17 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 18 1 21 11 24 1 22 11 25 1 23 12 15 ar 24 12 14 ar 25 12 26 1 26 13 19 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 @MOLECULE CHLOPHEDIANOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.4917 2.0956 2.2790 Cl 1 LIG1 -0.0832 2 O 0.1869 1.8717 -0.4997 O.3 1 LIG1 -0.3792 3 N -3.4763 -0.3287 -0.8813 N.3 1 LIG1 -0.3082 4 C 0.3240 0.4642 -0.4880 C.3 1 LIG1 0.1184 5 C -1.0046 -0.0504 -1.1121 C.3 1 LIG1 -0.0028 6 C -2.2764 0.2621 -0.2899 C.3 1 LIG1 0.0016 7 C 0.5012 -0.1473 0.9269 C.ar 1 LIG1 0.0066 8 C 1.5611 0.1365 -1.3458 C.ar 1 LIG1 -0.0116 9 C 0.1870 0.5071 2.1602 C.ar 1 LIG1 0.0472 10 C 0.9772 -1.4825 0.9951 C.ar 1 LIG1 -0.0541 11 C 2.8094 0.6889 -0.9726 C.ar 1 LIG1 -0.0555 12 C 1.5073 -0.6961 -2.4921 C.ar 1 LIG1 -0.0555 13 C -4.5619 -0.2703 0.0889 C.3 1 LIG1 -0.0130 14 C -3.8933 0.3948 -2.0776 C.3 1 LIG1 -0.0130 15 C 0.3947 -0.1590 3.3860 C.ar 1 LIG1 -0.0430 16 C 1.1777 -2.1374 2.2229 C.ar 1 LIG1 -0.0613 17 C 3.9729 0.4194 -1.7181 C.ar 1 LIG1 -0.0614 18 C 2.6714 -0.9657 -3.2380 C.ar 1 LIG1 -0.0614 19 C 0.8924 -1.4717 3.4240 C.ar 1 LIG1 -0.0604 20 C 3.9045 -0.4091 -2.8525 C.ar 1 LIG1 -0.0617 21 H -1.1057 0.3619 -2.1160 H 1 LIG1 0.0312 22 H -0.9533 -1.1340 -1.2265 H 1 LIG1 0.0312 23 H -2.1539 -0.1557 0.7097 H 1 LIG1 0.0427 24 H -2.4090 1.3378 -0.1639 H 1 LIG1 0.0427 25 H 0.0759 2.1528 -1.3948 H 1 LIG1 0.2111 26 H 1.1980 -2.0288 0.0901 H 1 LIG1 0.0622 27 H 2.8769 1.3254 -0.1021 H 1 LIG1 0.0621 28 H 0.5845 -1.1453 -2.8239 H 1 LIG1 0.0621 29 H -5.4696 -0.7134 -0.3226 H 1 LIG1 0.0391 30 H -4.3043 -0.8293 0.9893 H 1 LIG1 0.0391 31 H -4.7839 0.7583 0.3775 H 1 LIG1 0.0391 32 H -4.8181 -0.0264 -2.4734 H 1 LIG1 0.0391 33 H -4.0664 1.4508 -1.8646 H 1 LIG1 0.0391 34 H -3.1477 0.3227 -2.8683 H 1 LIG1 0.0391 35 H 0.1582 0.3422 4.3133 H 1 LIG1 0.0632 36 H 1.5486 -3.1517 2.2410 H 1 LIG1 0.0618 37 H 4.9177 0.8484 -1.4183 H 1 LIG1 0.0618 38 H 2.6174 -1.6023 -4.1089 H 1 LIG1 0.0618 39 H 1.0428 -1.9692 4.3708 H 1 LIG1 0.0618 40 H 4.7959 -0.6174 -3.4257 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 2 25 1 3 2 4 1 4 3 6 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 23 1 14 6 24 1 15 7 9 ar 16 7 10 ar 17 8 11 ar 18 8 12 ar 19 9 15 ar 20 10 16 ar 21 10 26 1 22 11 17 ar 23 11 27 1 24 12 18 ar 25 12 28 1 26 13 29 1 27 13 30 1 28 13 31 1 29 14 32 1 30 14 33 1 31 14 34 1 32 15 19 ar 33 15 35 1 34 16 19 ar 35 16 36 1 36 17 20 ar 37 17 37 1 38 18 20 ar 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE CHLOPHEDIANOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.8828 -3.7174 -0.1282 Cl 1 LIG1 -0.0832 2 O -0.2289 -1.6420 -1.9885 O.3 1 LIG1 -0.3792 3 N -3.5256 0.6131 -0.6123 N.3 1 LIG1 -0.3082 4 C 0.1298 -0.6820 -1.0150 C.3 1 LIG1 0.1184 5 C -1.0766 0.2998 -0.9970 C.3 1 LIG1 -0.0028 6 C -2.3986 -0.3085 -0.4736 C.3 1 LIG1 0.0016 7 C 0.3352 -1.2539 0.4121 C.ar 1 LIG1 0.0066 8 C 1.4381 -0.0283 -1.4982 C.ar 1 LIG1 -0.0116 9 C -0.0657 -2.5529 0.8583 C.ar 1 LIG1 0.0472 10 C 0.9416 -0.3908 1.3609 C.ar 1 LIG1 -0.0541 11 C 2.5979 -0.8323 -1.6062 C.ar 1 LIG1 -0.0555 12 C 1.5328 1.3427 -1.8465 C.ar 1 LIG1 -0.0555 13 C -4.7659 -0.1172 -0.3859 C.3 1 LIG1 -0.0130 14 C -3.4495 1.6995 0.3582 C.3 1 LIG1 -0.0130 15 C 0.1780 -2.9473 2.1905 C.ar 1 LIG1 -0.0430 16 C 1.1776 -0.7941 2.6868 C.ar 1 LIG1 -0.0613 17 C 3.8200 -0.2857 -2.0420 C.ar 1 LIG1 -0.0614 18 C 2.7554 1.8893 -2.2830 C.ar 1 LIG1 -0.0614 19 C 0.7995 -2.0792 3.1029 C.ar 1 LIG1 -0.0604 20 C 3.8997 1.0770 -2.3805 C.ar 1 LIG1 -0.0617 21 H -1.2447 0.6968 -1.9998 H 1 LIG1 0.0312 22 H -0.8213 1.1501 -0.3656 H 1 LIG1 0.0312 23 H -2.6172 -1.2060 -1.0538 H 1 LIG1 0.0427 24 H -2.3030 -0.6256 0.5659 H 1 LIG1 0.0427 25 H 0.4611 -2.2848 -2.0429 H 1 LIG1 0.2111 26 H 1.2373 0.6077 1.0740 H 1 LIG1 0.0622 27 H 2.5546 -1.8803 -1.3477 H 1 LIG1 0.0621 28 H 0.6811 2.0021 -1.7899 H 1 LIG1 0.0621 29 H -5.6265 0.5439 -0.4942 H 1 LIG1 0.0391 30 H -4.8774 -0.9215 -1.1140 H 1 LIG1 0.0391 31 H -4.7943 -0.5548 0.6132 H 1 LIG1 0.0391 32 H -4.3256 2.3440 0.2770 H 1 LIG1 0.0391 33 H -3.4025 1.3191 1.3797 H 1 LIG1 0.0391 34 H -2.5763 2.3274 0.1856 H 1 LIG1 0.0391 35 H -0.1246 -3.9303 2.5207 H 1 LIG1 0.0632 36 H 1.6471 -0.1155 3.3837 H 1 LIG1 0.0618 37 H 4.6962 -0.9127 -2.1162 H 1 LIG1 0.0618 38 H 2.8144 2.9356 -2.5446 H 1 LIG1 0.0618 39 H 0.9767 -2.3955 4.1203 H 1 LIG1 0.0618 40 H 4.8362 1.4982 -2.7155 H 1 LIG1 0.0618 @BOND 1 1 9 1 2 2 25 1 3 2 4 1 4 3 6 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 23 1 14 6 24 1 15 7 9 ar 16 7 10 ar 17 8 11 ar 18 8 12 ar 19 9 15 ar 20 10 16 ar 21 10 26 1 22 11 17 ar 23 11 27 1 24 12 18 ar 25 12 28 1 26 13 29 1 27 13 30 1 28 13 31 1 29 14 32 1 30 14 33 1 31 14 34 1 32 15 19 ar 33 15 35 1 34 16 19 ar 35 16 36 1 36 17 20 ar 37 17 37 1 38 18 20 ar 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE BENDROFLUMETHIAZIDE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3356 1.5376 0.3490 S.O2 1 LIG1 0.0618 2 S -1.3598 0.3611 5.4085 S.O2 1 LIG1 0.0566 3 F -1.7126 3.6775 6.3821 F 1 LIG1 -0.1658 4 F -3.2653 4.5169 5.1557 F 1 LIG1 -0.1658 5 F -3.4772 2.5112 5.8657 F 1 LIG1 -0.1658 6 O -0.6054 0.7547 -0.4667 O.2 1 LIG1 -0.1529 7 O 1.6499 0.9961 0.7262 O.2 1 LIG1 -0.1529 8 O -0.4814 -0.7661 5.0601 O.2 1 LIG1 -0.1532 9 O -1.2093 1.0307 6.7082 O.2 1 LIG1 -0.1532 10 N 0.5862 3.0470 -0.4217 N.3 1 LIG1 -0.1696 11 N -0.9436 4.3177 0.8494 N.pl3 1 LIG1 -0.3256 12 N -2.9755 -0.2184 5.3002 N.3 1 LIG1 -0.2035 13 C -0.5969 3.8964 -0.5072 C.3 1 LIG1 0.0953 14 C -0.5139 2.0760 1.8203 C.ar 1 LIG1 0.1279 15 C -1.0512 3.3814 1.8946 C.ar 1 LIG1 0.0556 16 C -0.3235 5.0936 -1.4357 C.3 1 LIG1 0.0056 17 C -0.6258 1.1861 2.9008 C.ar 1 LIG1 -0.0066 18 C -1.7117 3.7696 3.0768 C.ar 1 LIG1 -0.0254 19 C -1.2887 1.5833 4.0816 C.ar 1 LIG1 0.1186 20 C -1.8527 2.8892 4.1782 C.ar 1 LIG1 0.0829 21 C -1.4919 6.0615 -1.5214 C.ar 1 LIG1 -0.0443 22 C -2.5897 3.3977 5.4197 C.3 1 LIG1 0.4193 23 C -1.4546 7.2883 -0.8246 C.ar 1 LIG1 -0.0585 24 C -2.6238 5.7341 -2.2975 C.ar 1 LIG1 -0.0585 25 C -2.5427 8.1794 -0.9021 C.ar 1 LIG1 -0.0615 26 C -3.7114 6.6257 -2.3746 C.ar 1 LIG1 -0.0615 27 C -3.6712 7.8483 -1.6768 C.ar 1 LIG1 -0.0617 28 H -1.4262 3.3139 -0.9122 H 1 LIG1 0.0685 29 H 1.3751 3.5424 -0.0073 H 1 LIG1 0.1501 30 H -1.4595 5.1826 0.9366 H 1 LIG1 0.1477 31 H 0.5620 5.6344 -1.0981 H 1 LIG1 0.0345 32 H -0.0942 4.7370 -2.4409 H 1 LIG1 0.0345 33 H -0.1979 0.1989 2.8098 H 1 LIG1 0.0657 34 H -2.1144 4.7703 3.1321 H 1 LIG1 0.0643 35 H -0.5933 7.5493 -0.2270 H 1 LIG1 0.0620 36 H -2.6611 4.7971 -2.8339 H 1 LIG1 0.0620 37 H -3.1560 -0.7031 4.4217 H 1 LIG1 0.1442 38 H -3.6587 0.5086 5.5138 H 1 LIG1 0.1442 39 H -2.5115 9.1172 -0.3672 H 1 LIG1 0.0618 40 H -4.5766 6.3716 -2.9691 H 1 LIG1 0.0618 41 H -4.5053 8.5319 -1.7361 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 14 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 19 1 9 3 22 1 10 4 22 1 11 5 22 1 12 10 13 1 13 10 29 1 14 11 13 1 15 11 15 1 16 11 30 1 17 12 37 1 18 12 38 1 19 13 16 1 20 13 28 1 21 14 15 ar 22 14 17 ar 23 15 18 ar 24 16 21 1 25 16 31 1 26 16 32 1 27 17 19 ar 28 17 33 1 29 18 20 ar 30 18 34 1 31 19 20 ar 32 20 22 1 33 21 23 ar 34 21 24 ar 35 23 25 ar 36 23 35 1 37 24 26 ar 38 24 36 1 39 25 27 ar 40 25 39 1 41 26 27 ar 42 26 40 1 43 27 41 1 @MOLECULE BENDROFLUMETHIAZIDE 41 43 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.1060 1.4207 0.2271 S.O2 1 LIG1 0.0618 2 S -0.5708 0.7889 5.6120 S.O2 1 LIG1 0.0566 3 F -1.7661 4.0068 6.1440 F 1 LIG1 -0.1658 4 F -3.6262 4.1572 5.0778 F 1 LIG1 -0.1658 5 F -3.1589 2.3339 6.0923 F 1 LIG1 -0.1658 6 O -0.1264 -0.0238 0.0764 O.2 1 LIG1 -0.1529 7 O 1.4643 1.9830 0.1790 O.2 1 LIG1 -0.1529 8 O 0.5542 -0.1030 5.2914 O.2 1 LIG1 -0.1532 9 O -0.4761 1.7010 6.7606 O.2 1 LIG1 -0.1532 10 N -0.8530 2.2352 -0.9356 N.3 1 LIG1 -0.1696 11 N -1.8835 3.7815 0.5192 N.pl3 1 LIG1 -0.3256 12 N -1.9464 -0.2153 5.8508 N.3 1 LIG1 -0.2035 13 C -1.0534 3.6572 -0.6782 C.3 1 LIG1 0.0953 14 C -0.6789 1.9802 1.7261 C.ar 1 LIG1 0.1279 15 C -1.5658 3.0806 1.6976 C.ar 1 LIG1 0.0556 16 C -1.6960 4.3321 -1.9036 C.3 1 LIG1 0.0056 17 C -0.4047 1.3042 2.9261 C.ar 1 LIG1 -0.0066 18 C -2.1739 3.4847 2.9024 C.ar 1 LIG1 -0.0254 19 C -1.0136 1.7194 4.1296 C.ar 1 LIG1 0.1186 20 C -1.9204 2.8196 4.1278 C.ar 1 LIG1 0.0829 21 C -1.9979 5.8052 -1.6839 C.ar 1 LIG1 -0.0443 22 C -2.6270 3.3295 5.3863 C.3 1 LIG1 0.4193 23 C -0.9535 6.7529 -1.7234 C.ar 1 LIG1 -0.0585 24 C -3.3198 6.2332 -1.4359 C.ar 1 LIG1 -0.0585 25 C -1.2282 8.1184 -1.5142 C.ar 1 LIG1 -0.0615 26 C -3.5937 7.5989 -1.2266 C.ar 1 LIG1 -0.0615 27 C -2.5482 8.5416 -1.2656 C.ar 1 LIG1 -0.0617 28 H -0.0870 4.1241 -0.4804 H 1 LIG1 0.0685 29 H -1.7385 1.7518 -1.0828 H 1 LIG1 0.1501 30 H -2.4259 4.6300 0.6075 H 1 LIG1 0.1477 31 H -1.0347 4.2387 -2.7662 H 1 LIG1 0.0345 32 H -2.6189 3.8165 -2.1737 H 1 LIG1 0.0345 33 H 0.2783 0.4681 2.9092 H 1 LIG1 0.0657 34 H -2.8496 4.3269 2.8762 H 1 LIG1 0.0643 35 H 0.0614 6.4343 -1.9123 H 1 LIG1 0.0620 36 H -4.1273 5.5164 -1.4030 H 1 LIG1 0.0620 37 H -2.0755 -0.8838 5.0919 H 1 LIG1 0.1442 38 H -2.7839 0.3262 6.0655 H 1 LIG1 0.1442 39 H -0.4262 8.8412 -1.5443 H 1 LIG1 0.0618 40 H -4.6062 7.9234 -1.0364 H 1 LIG1 0.0618 41 H -2.7587 9.5888 -1.1052 H 1 LIG1 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 14 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 19 1 9 3 22 1 10 4 22 1 11 5 22 1 12 10 13 1 13 10 29 1 14 11 13 1 15 11 15 1 16 11 30 1 17 12 37 1 18 12 38 1 19 13 16 1 20 13 28 1 21 14 15 ar 22 14 17 ar 23 15 18 ar 24 16 21 1 25 16 31 1 26 16 32 1 27 17 19 ar 28 17 33 1 29 18 20 ar 30 18 34 1 31 19 20 ar 32 20 22 1 33 21 23 ar 34 21 24 ar 35 23 25 ar 36 23 35 1 37 24 26 ar 38 24 36 1 39 25 27 ar 40 25 39 1 41 26 27 ar 42 26 40 1 43 27 41 1 @MOLECULE TRICHLORMETHIAZIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5071 4.0349 -3.4738 Cl 1 LIG1 -0.1012 2 CL -2.9377 5.0235 -2.2183 Cl 1 LIG1 -0.1012 3 CL -3.1839 3.2865 5.2437 Cl 1 LIG1 -0.0815 4 S 0.5800 1.8474 0.3698 S.O2 1 LIG1 0.0619 5 S -0.9516 0.9017 5.5583 S.O2 1 LIG1 0.0574 6 O 0.0288 0.6677 -0.3145 O.2 1 LIG1 -0.1529 7 O 1.9783 1.8809 0.8244 O.2 1 LIG1 -0.1529 8 O 0.0378 -0.1635 5.3346 O.2 1 LIG1 -0.1532 9 O -0.7841 1.8525 6.6678 O.2 1 LIG1 -0.1532 10 N 0.3137 3.2166 -0.6239 N.3 1 LIG1 -0.1673 11 N -1.6206 4.0290 0.4325 N.pl3 1 LIG1 -0.3238 12 N -2.4817 0.1419 5.7557 N.3 1 LIG1 -0.2035 13 C -1.0908 3.5525 -0.8447 C.3 1 LIG1 0.1215 14 C -0.4852 2.2490 1.7402 C.ar 1 LIG1 0.1280 15 C -1.4514 3.2774 1.6108 C.ar 1 LIG1 0.0565 16 C -0.3373 1.5356 2.9435 C.ar 1 LIG1 -0.0057 17 C -1.1659 1.8425 4.0417 C.ar 1 LIG1 0.1252 18 C -1.2210 4.6205 -1.9467 C.3 1 LIG1 0.1405 19 C -2.2714 3.5741 2.7188 C.ar 1 LIG1 -0.0186 20 C -2.1398 2.8656 3.9313 C.ar 1 LIG1 0.0691 21 H -1.6337 2.6547 -1.1453 H 1 LIG1 0.0709 22 H 0.8470 4.0192 -0.2912 H 1 LIG1 0.1502 23 H -2.4138 4.6540 0.3893 H 1 LIG1 0.1477 24 H 0.4097 0.7589 3.0136 H 1 LIG1 0.0658 25 H -0.7044 5.5419 -1.6756 H 1 LIG1 0.0667 26 H -3.0131 4.3564 2.6437 H 1 LIG1 0.0652 27 H -2.4351 -0.5931 6.4608 H 1 LIG1 0.1442 28 H -3.2021 0.8262 5.9859 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 2 18 1 3 3 20 1 4 4 6 2 5 4 7 2 6 4 10 1 7 4 14 1 8 5 8 2 9 5 9 2 10 5 12 1 11 5 17 1 12 10 13 1 13 10 22 1 14 11 13 1 15 11 15 1 16 11 23 1 17 12 27 1 18 12 28 1 19 13 18 1 20 13 21 1 21 14 15 ar 22 14 16 ar 23 15 19 ar 24 16 17 ar 25 16 24 1 26 17 20 ar 27 18 25 1 28 19 20 ar 29 19 26 1 @MOLECULE TRICHLORMETHIAZIDE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.5225 3.5200 -2.7442 Cl 1 LIG1 -0.1012 2 CL -1.4553 6.1398 -1.9603 Cl 1 LIG1 -0.1012 3 CL -3.2732 3.4426 5.0734 Cl 1 LIG1 -0.0815 4 S 0.6145 1.7416 0.3845 S.O2 1 LIG1 0.0619 5 S -1.0168 1.1217 5.5945 S.O2 1 LIG1 0.0574 6 O 0.5738 0.2780 0.2456 O.2 1 LIG1 -0.1529 7 O 1.8896 2.4561 0.5494 O.2 1 LIG1 -0.1529 8 O 0.0197 0.0877 5.4523 O.2 1 LIG1 -0.1532 9 O -0.9232 2.1263 6.6645 O.2 1 LIG1 -0.1532 10 N -0.2116 2.4227 -0.9524 N.3 1 LIG1 -0.1673 11 N -1.6307 3.8778 0.2528 N.pl3 1 LIG1 -0.3238 12 N -2.5170 0.2999 5.7722 N.3 1 LIG1 -0.2035 13 C -0.6044 3.8189 -0.7876 C.3 1 LIG1 0.1215 14 C -0.4758 2.2289 1.7069 C.ar 1 LIG1 0.1280 15 C -1.4555 3.2291 1.4893 C.ar 1 LIG1 0.0565 16 C -0.3493 1.5927 2.9551 C.ar 1 LIG1 -0.0057 17 C -1.2065 1.9569 4.0135 C.ar 1 LIG1 0.1252 18 C -1.0964 4.4005 -2.1262 C.3 1 LIG1 0.1405 19 C -2.3079 3.5800 2.5562 C.ar 1 LIG1 -0.0186 20 C -2.1920 2.9555 3.8154 C.ar 1 LIG1 0.0691 21 H 0.2628 4.3913 -0.4541 H 1 LIG1 0.0709 22 H -1.0027 1.8421 -1.2300 H 1 LIG1 0.1502 23 H -2.2860 4.6459 0.2071 H 1 LIG1 0.1477 24 H 0.4056 0.8322 3.0893 H 1 LIG1 0.0658 25 H -0.3156 4.3127 -2.8826 H 1 LIG1 0.0667 26 H -3.0645 4.3378 2.4119 H 1 LIG1 0.0652 27 H -2.5968 -0.4689 5.1074 H 1 LIG1 0.1442 28 H -2.6430 -0.0265 6.7299 H 1 LIG1 0.1442 @BOND 1 1 18 1 2 2 18 1 3 3 20 1 4 4 6 2 5 4 7 2 6 4 10 1 7 4 14 1 8 5 8 2 9 5 9 2 10 5 12 1 11 5 17 1 12 10 13 1 13 10 22 1 14 11 13 1 15 11 15 1 16 11 23 1 17 12 27 1 18 12 28 1 19 13 18 1 20 13 21 1 21 14 15 ar 22 14 16 ar 23 15 19 ar 24 16 17 ar 25 16 24 1 26 17 20 ar 27 18 25 1 28 19 20 ar 29 19 26 1 @MOLECULE CHLORTHALIDONE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5133 4.5906 0.6278 Cl 1 LIG1 -0.0815 2 S 0.2066 1.4457 0.0428 S.O2 1 LIG1 0.0574 3 O -2.5913 0.7536 5.7952 O.3 1 LIG1 -0.3639 4 O -2.1484 -3.2421 4.1303 O.2 1 LIG1 -0.2701 5 O 0.2393 -0.0246 0.0077 O.2 1 LIG1 -0.1532 6 O 1.4579 2.2181 0.0146 O.2 1 LIG1 -0.1532 7 N -1.7734 -0.9774 4.4251 N.am 1 LIG1 -0.2761 8 N -0.7544 1.9600 -1.2885 N.3 1 LIG1 -0.2035 9 C -2.5319 0.2895 4.4609 C.3 1 LIG1 0.1867 10 C -3.9022 -0.1953 4.0302 C.ar 1 LIG1 0.0189 11 C -1.9999 1.3499 3.4904 C.ar 1 LIG1 0.0088 12 C -3.8741 -1.5699 3.8726 C.ar 1 LIG1 0.0446 13 C -2.5133 -2.0691 4.1632 C.2 1 LIG1 0.2470 14 C -1.2326 0.9894 2.3577 C.ar 1 LIG1 -0.0261 15 C -5.0840 0.5381 3.8179 C.ar 1 LIG1 -0.0532 16 C -2.3002 2.7150 3.7000 C.ar 1 LIG1 -0.0524 17 C -0.7618 1.9742 1.4634 C.ar 1 LIG1 0.1236 18 C -5.0102 -2.3020 3.4877 C.ar 1 LIG1 -0.0492 19 C -6.2421 -0.1737 3.4286 C.ar 1 LIG1 -0.0613 20 C -1.8320 3.6991 2.8093 C.ar 1 LIG1 -0.0411 21 C -1.0601 3.3393 1.6884 C.ar 1 LIG1 0.0673 22 C -6.2056 -1.5813 3.2644 C.ar 1 LIG1 -0.0610 23 H -0.7897 -1.0191 4.6464 H 1 LIG1 0.1524 24 H -1.0065 -0.0484 2.1657 H 1 LIG1 0.0642 25 H -5.1071 1.6096 3.9499 H 1 LIG1 0.0622 26 H -2.8990 3.0184 4.5465 H 1 LIG1 0.0622 27 H -4.9722 -3.3748 3.3665 H 1 LIG1 0.0625 28 H -1.7644 1.1575 6.0089 H 1 LIG1 0.2127 29 H -2.0704 4.7375 2.9875 H 1 LIG1 0.0633 30 H -7.1649 0.3606 3.2568 H 1 LIG1 0.0618 31 H -7.1002 -2.1087 2.9675 H 1 LIG1 0.0618 32 H -0.8389 2.9755 -1.3304 H 1 LIG1 0.1442 33 H -1.6509 1.4761 -1.3270 H 1 LIG1 0.1442 @BOND 1 1 21 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 17 1 6 3 28 1 7 3 9 1 8 4 13 2 9 7 9 1 10 7 13 am 11 7 23 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 11 1 16 10 12 ar 17 10 15 ar 18 11 14 ar 19 11 16 ar 20 12 13 1 21 12 18 ar 22 14 17 ar 23 14 24 1 24 15 19 ar 25 15 25 1 26 16 20 ar 27 16 26 1 28 17 21 ar 29 18 22 ar 30 18 27 1 31 19 22 ar 32 19 30 1 33 20 21 ar 34 20 29 1 35 22 31 1 @MOLECULE CHLORTHALIDONE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5831 4.9059 1.3496 Cl 1 LIG1 -0.0815 2 S -0.1505 2.0907 -0.2766 S.O2 1 LIG1 0.0574 3 O -1.2829 -1.4363 3.6419 O.3 1 LIG1 -0.3639 4 O -3.8858 -0.7590 7.0638 O.2 1 LIG1 -0.2701 5 O -0.2130 0.7030 -0.7606 O.2 1 LIG1 -0.1532 6 O 1.1231 2.8261 -0.2882 O.2 1 LIG1 -0.1532 7 N -2.3150 -0.3005 5.4273 N.am 1 LIG1 -0.2761 8 N -1.2852 2.9973 -1.1991 N.3 1 LIG1 -0.2035 9 C -2.1681 -0.3806 3.9598 C.3 1 LIG1 0.1867 10 C -3.5797 -0.7636 3.5601 C.ar 1 LIG1 0.0189 11 C -1.7574 0.9455 3.3100 C.ar 1 LIG1 0.0088 12 C -4.3462 -0.9424 4.6983 C.ar 1 LIG1 0.0446 13 C -3.5180 -0.6783 5.8940 C.2 1 LIG1 0.2470 14 C -1.2080 0.9502 2.0075 C.ar 1 LIG1 -0.0261 15 C -4.1247 -0.9582 2.2774 C.ar 1 LIG1 -0.0532 16 C -1.9419 2.1810 3.9737 C.ar 1 LIG1 -0.0524 17 C -0.8375 2.1603 1.3840 C.ar 1 LIG1 0.1236 18 C -5.6998 -1.3150 4.6378 C.ar 1 LIG1 -0.0492 19 C -5.4853 -1.3325 2.1876 C.ar 1 LIG1 -0.0613 20 C -1.5716 3.3895 3.3541 C.ar 1 LIG1 -0.0411 21 C -1.0172 3.3905 2.0600 C.ar 1 LIG1 0.0673 22 C -6.2664 -1.5088 3.3573 C.ar 1 LIG1 -0.0610 23 H -1.5464 -0.0445 6.0290 H 1 LIG1 0.1524 24 H -1.0756 0.0156 1.4830 H 1 LIG1 0.0642 25 H -3.5237 -0.8289 1.3896 H 1 LIG1 0.0622 26 H -2.3750 2.2209 4.9621 H 1 LIG1 0.0622 27 H -6.2860 -1.4488 5.5354 H 1 LIG1 0.0625 28 H -0.3976 -1.1392 3.7857 H 1 LIG1 0.2127 29 H -1.7183 4.3236 3.8765 H 1 LIG1 0.0633 30 H -5.9334 -1.4882 1.2173 H 1 LIG1 0.0618 31 H -7.3039 -1.7959 3.2696 H 1 LIG1 0.0618 32 H -1.3141 3.9766 -0.9157 H 1 LIG1 0.1442 33 H -2.2033 2.5549 -1.2245 H 1 LIG1 0.1442 @BOND 1 1 21 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 17 1 6 3 28 1 7 3 9 1 8 4 13 2 9 7 9 1 10 7 13 am 11 7 23 1 12 8 32 1 13 8 33 1 14 9 10 1 15 9 11 1 16 10 12 ar 17 10 15 ar 18 11 14 ar 19 11 16 ar 20 12 13 1 21 12 18 ar 22 14 17 ar 23 14 24 1 24 15 19 ar 25 15 25 1 26 16 20 ar 27 16 26 1 28 17 21 ar 29 18 22 ar 30 18 27 1 31 19 22 ar 32 19 30 1 33 20 21 ar 34 20 29 1 35 22 31 1 @MOLECULE ETHOSUXIMIDE 21 21 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9049 -0.5106 0.2998 O.2 1 LIG1 -0.2748 2 O 1.5742 3.2469 0.0074 O.2 1 LIG1 -0.2754 3 N 0.0910 1.5226 0.1375 N.am 1 LIG1 -0.2559 4 C 1.5331 -0.3592 0.1236 C.3 1 LIG1 0.0525 5 C 2.3613 0.9495 0.0594 C.3 1 LIG1 0.0380 6 C 1.7712 -1.2099 -1.1554 C.3 1 LIG1 -0.0417 7 C 0.0980 0.1922 0.1895 C.2 1 LIG1 0.2256 8 C 1.8538 -1.1502 1.4101 C.3 1 LIG1 -0.0508 9 C 1.3090 2.0485 0.0630 C.2 1 LIG1 0.2202 10 C 1.0011 -2.5387 -1.2624 C.3 1 LIG1 -0.0643 11 H 3.0243 1.0702 0.9171 H 1 LIG1 0.0368 12 H 2.9672 1.0233 -0.8446 H 1 LIG1 0.0368 13 H 1.5336 -0.6099 -2.0354 H 1 LIG1 0.0273 14 H 2.8366 -1.4299 -1.2343 H 1 LIG1 0.0273 15 H 1.1985 -2.0125 1.5346 H 1 LIG1 0.0240 16 H 2.8813 -1.5149 1.3994 H 1 LIG1 0.0240 17 H 1.7367 -0.5297 2.2998 H 1 LIG1 0.0240 18 H -0.7527 2.0753 0.1656 H 1 LIG1 0.1575 19 H 1.2613 -3.0522 -2.1882 H 1 LIG1 0.0230 20 H 1.2425 -3.2147 -0.4428 H 1 LIG1 0.0230 21 H -0.0778 -2.3896 -1.2733 H 1 LIG1 0.0230 @BOND 1 1 7 2 2 2 9 2 3 3 7 am 4 3 9 am 5 3 18 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 11 1 12 5 12 1 13 6 10 1 14 6 13 1 15 6 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE ETHOSUXIMIDE 21 21 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.9223 -0.3983 -0.4643 O.2 1 LIG1 -0.2748 2 O 1.5892 3.1269 0.8067 O.2 1 LIG1 -0.2754 3 N 0.0916 1.5052 0.2430 N.am 1 LIG1 -0.2559 4 C 1.5220 -0.2859 -0.3625 C.3 1 LIG1 0.0525 5 C 2.3598 0.9526 0.0458 C.3 1 LIG1 0.0380 6 C 1.8135 -1.4732 0.5977 C.3 1 LIG1 -0.0417 7 C 0.0886 0.2490 -0.1981 C.2 1 LIG1 0.2256 8 C 1.7789 -0.6613 -1.8378 C.3 1 LIG1 -0.0508 9 C 1.3148 1.9957 0.4133 C.2 1 LIG1 0.2202 10 C 1.0415 -2.7808 0.3443 C.3 1 LIG1 -0.0643 11 H 3.0069 0.7623 0.9031 H 1 LIG1 0.0368 12 H 2.9835 1.3253 -0.7677 H 1 LIG1 0.0368 13 H 2.8801 -1.6980 0.5599 H 1 LIG1 0.0273 14 H 1.6200 -1.1602 1.6250 H 1 LIG1 0.0273 15 H 1.1136 -1.4541 -2.1804 H 1 LIG1 0.0240 16 H 1.6248 0.1922 -2.4996 H 1 LIG1 0.0240 17 H 2.8036 -1.0049 -1.9816 H 1 LIG1 0.0240 18 H -0.7492 2.0350 0.4170 H 1 LIG1 0.1575 19 H 1.3408 -3.5416 1.0654 H 1 LIG1 0.0230 20 H -0.0349 -2.6500 0.4475 H 1 LIG1 0.0230 21 H 1.2412 -3.1840 -0.6480 H 1 LIG1 0.0230 @BOND 1 1 7 2 2 2 9 2 3 3 7 am 4 3 9 am 5 3 18 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 11 1 12 5 12 1 13 6 10 1 14 6 13 1 15 6 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE PROPIOMAZINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.4538 1.5218 -0.0864 S.3 1 LIG1 -0.0857 2 O 1.6137 -4.9410 0.7040 O.2 1 LIG1 -0.2921 3 N 2.1344 0.1900 0.9179 N.pl3 1 LIG1 -0.2968 4 N 2.8702 -1.0840 4.4362 N.3 1 LIG1 -0.3042 5 C 2.0456 -0.5018 3.3591 C.3 1 LIG1 0.0231 6 C 2.9157 -0.2183 2.0993 C.3 1 LIG1 0.0327 7 C 1.1267 -0.6983 0.4863 C.ar 1 LIG1 0.0486 8 C 2.2735 1.5235 0.4796 C.ar 1 LIG1 0.0479 9 C 1.3583 0.8077 3.8158 C.3 1 LIG1 -0.0480 10 C -0.1124 -0.2081 0.0102 C.ar 1 LIG1 0.0341 11 C 1.1518 2.2505 0.0083 C.ar 1 LIG1 0.0341 12 C 1.3225 -2.1011 0.5359 C.ar 1 LIG1 -0.0288 13 C 3.5367 2.1667 0.4848 C.ar 1 LIG1 -0.0393 14 C 2.1268 -1.2515 5.6839 C.3 1 LIG1 -0.0127 15 C 3.3602 -2.4143 4.0752 C.3 1 LIG1 -0.0127 16 C 0.3125 -3.0071 0.1392 C.ar 1 LIG1 0.0192 17 C -1.1263 -1.1016 -0.3828 C.ar 1 LIG1 -0.0455 18 C 1.2883 3.5929 -0.3991 C.ar 1 LIG1 -0.0462 19 C -0.9202 -2.4907 -0.3191 C.ar 1 LIG1 -0.0501 20 C 3.6716 3.5045 0.0686 C.ar 1 LIG1 -0.0599 21 C 2.5449 4.2225 -0.3669 C.ar 1 LIG1 -0.0606 22 C 0.5771 -4.4743 0.2322 C.2 1 LIG1 0.1630 23 C -0.4859 -5.4490 -0.2861 C.3 1 LIG1 0.0076 24 C -0.4683 -5.5718 -1.8167 C.3 1 LIG1 -0.0582 25 H 1.2651 -1.2236 3.1167 H 1 LIG1 0.0475 26 H 3.5184 -1.0724 1.8031 H 1 LIG1 0.0483 27 H 3.6415 0.5386 2.3897 H 1 LIG1 0.0483 28 H 2.0846 1.5290 4.1915 H 1 LIG1 0.0245 29 H 0.8210 1.2831 2.9958 H 1 LIG1 0.0245 30 H 0.6127 0.6368 4.5916 H 1 LIG1 0.0245 31 H 2.2651 -2.4977 0.8812 H 1 LIG1 0.0643 32 H 4.4273 1.6396 0.7922 H 1 LIG1 0.0636 33 H 2.7323 -1.7662 6.4311 H 1 LIG1 0.0391 34 H 1.8586 -0.2911 6.1230 H 1 LIG1 0.0391 35 H 1.2154 -1.8309 5.5290 H 1 LIG1 0.0391 36 H 3.8972 -2.8671 4.9097 H 1 LIG1 0.0391 37 H 2.5396 -3.0802 3.8038 H 1 LIG1 0.0391 38 H 4.0664 -2.3852 3.2479 H 1 LIG1 0.0391 39 H -2.0730 -0.7202 -0.7367 H 1 LIG1 0.0629 40 H 0.4256 4.1424 -0.7466 H 1 LIG1 0.0629 41 H -1.7256 -3.1382 -0.6299 H 1 LIG1 0.0625 42 H 4.6421 3.9785 0.0813 H 1 LIG1 0.0618 43 H 2.6454 5.2497 -0.6853 H 1 LIG1 0.0618 44 H -0.2929 -6.4282 0.1532 H 1 LIG1 0.0342 45 H -1.4721 -5.1513 0.0685 H 1 LIG1 0.0342 46 H -1.2038 -6.3036 -2.1507 H 1 LIG1 0.0234 47 H -0.7028 -4.6246 -2.3028 H 1 LIG1 0.0234 48 H 0.5082 -5.8993 -2.1754 H 1 LIG1 0.0234 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 14 1 8 4 15 1 9 4 5 1 10 5 6 1 11 5 9 1 12 5 25 1 13 6 26 1 14 6 27 1 15 7 10 ar 16 7 12 ar 17 8 11 ar 18 8 13 ar 19 9 28 1 20 9 29 1 21 9 30 1 22 10 17 ar 23 11 18 ar 24 12 16 ar 25 12 31 1 26 13 20 ar 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 36 1 32 15 37 1 33 15 38 1 34 16 19 ar 35 16 22 1 36 17 19 ar 37 17 39 1 38 18 21 ar 39 18 40 1 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 43 1 44 22 23 1 45 23 24 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE PROPIOMAZINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.2118 1.7592 0.0449 S.3 1 LIG1 -0.0857 2 O 0.9219 -4.9652 -0.3453 O.2 1 LIG1 -0.2921 3 N 2.0702 -0.0974 0.9516 N.pl3 1 LIG1 -0.2968 4 N 3.1655 -0.7361 4.5530 N.3 1 LIG1 -0.3042 5 C 2.4070 -0.0798 3.4695 C.3 1 LIG1 0.0231 6 C 2.6800 -0.7812 2.1062 C.3 1 LIG1 0.0327 7 C 0.9850 -0.7403 0.3205 C.ar 1 LIG1 0.0486 8 C 2.4341 1.2504 0.7499 C.ar 1 LIG1 0.0479 9 C 0.8874 -0.0912 3.7651 C.3 1 LIG1 -0.0480 10 C -0.1331 0.0035 -0.1266 C.ar 1 LIG1 0.0341 11 C 1.4716 2.2055 0.3383 C.ar 1 LIG1 0.0341 12 C 0.9914 -2.1409 0.1056 C.ar 1 LIG1 -0.0288 13 C 3.7655 1.6856 0.9677 C.ar 1 LIG1 -0.0393 14 C 2.8746 -0.1616 5.8657 C.3 1 LIG1 -0.0127 15 C 4.6092 -0.6013 4.3615 C.3 1 LIG1 -0.0127 16 C -0.0998 -2.8038 -0.5019 C.ar 1 LIG1 0.0192 17 C -1.2283 -0.6481 -0.7243 C.ar 1 LIG1 -0.0455 18 C 1.8327 3.5576 0.1700 C.ar 1 LIG1 -0.0462 19 C -1.2177 -2.0415 -0.9087 C.ar 1 LIG1 -0.0501 20 C 4.1241 3.0353 0.7916 C.ar 1 LIG1 -0.0599 21 C 3.1565 3.9742 0.3950 C.ar 1 LIG1 -0.0606 22 C -0.0411 -4.2821 -0.6971 C.2 1 LIG1 0.1630 23 C -1.2483 -4.9554 -1.3683 C.3 1 LIG1 0.0076 24 C -1.1022 -6.4765 -1.5345 C.3 1 LIG1 -0.0582 25 H 2.7341 0.9593 3.4195 H 1 LIG1 0.0475 26 H 2.3260 -1.8052 2.2078 H 1 LIG1 0.0483 27 H 3.7411 -0.8778 1.8922 H 1 LIG1 0.0483 28 H 0.6261 0.5245 4.6249 H 1 LIG1 0.0245 29 H 0.3147 0.3169 2.9333 H 1 LIG1 0.0245 30 H 0.5244 -1.1035 3.9456 H 1 LIG1 0.0245 31 H 1.8552 -2.7210 0.3947 H 1 LIG1 0.0643 32 H 4.5358 0.9922 1.2680 H 1 LIG1 0.0636 33 H 3.5136 -0.6011 6.6327 H 1 LIG1 0.0391 34 H 3.0329 0.9179 5.8711 H 1 LIG1 0.0391 35 H 1.8503 -0.3650 6.1754 H 1 LIG1 0.0391 36 H 5.1520 -1.0097 5.2150 H 1 LIG1 0.0391 37 H 4.9628 -1.1538 3.4932 H 1 LIG1 0.0391 38 H 4.8991 0.4444 4.2485 H 1 LIG1 0.0391 39 H -2.0830 -0.0745 -1.0522 H 1 LIG1 0.0629 40 H 1.0909 4.2807 -0.1360 H 1 LIG1 0.0629 41 H -2.0765 -2.5005 -1.3748 H 1 LIG1 0.0625 42 H 5.1434 3.3495 0.9620 H 1 LIG1 0.0618 43 H 3.4289 5.0108 0.2617 H 1 LIG1 0.0618 44 H -2.1384 -4.7433 -0.7756 H 1 LIG1 0.0342 45 H -1.3997 -4.5007 -2.3475 H 1 LIG1 0.0342 46 H -1.9859 -6.8962 -2.0153 H 1 LIG1 0.0234 47 H -0.2401 -6.7289 -2.1530 H 1 LIG1 0.0234 48 H -0.9849 -6.9733 -0.5707 H 1 LIG1 0.0234 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 14 1 8 4 15 1 9 4 5 1 10 5 6 1 11 5 9 1 12 5 25 1 13 6 26 1 14 6 27 1 15 7 10 ar 16 7 12 ar 17 8 11 ar 18 8 13 ar 19 9 28 1 20 9 29 1 21 9 30 1 22 10 17 ar 23 11 18 ar 24 12 16 ar 25 12 31 1 26 13 20 ar 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 36 1 32 15 37 1 33 15 38 1 34 16 19 ar 35 16 22 1 36 17 19 ar 37 17 39 1 38 18 21 ar 39 18 40 1 40 19 41 1 41 20 21 ar 42 20 42 1 43 21 43 1 44 22 23 1 45 23 24 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE METHYCLOTHIAZIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.3654 4.3853 -2.5422 Cl 1 LIG1 -0.1221 2 CL -3.1130 3.8946 5.2417 Cl 1 LIG1 -0.0815 3 S -0.0114 1.3661 0.3456 S.O2 1 LIG1 0.0641 4 S -1.1196 1.3369 5.7266 S.O2 1 LIG1 0.0574 5 O -0.8246 0.2532 -0.1688 O.2 1 LIG1 -0.1527 6 O 1.3984 1.1609 0.7136 O.2 1 LIG1 -0.1527 7 O -0.2748 0.1424 5.5738 O.2 1 LIG1 -0.1532 8 O -0.7428 2.3993 6.6712 O.2 1 LIG1 -0.1532 9 N -0.1174 2.6701 -0.7771 N.3 1 LIG1 -0.1583 10 N -1.9476 3.7884 0.2660 N.pl3 1 LIG1 -0.3248 11 N -2.6933 0.7897 6.1565 N.3 1 LIG1 -0.2035 12 C -1.5009 3.1479 -0.9724 C.3 1 LIG1 0.1074 13 C -0.8864 2.0780 1.7244 C.ar 1 LIG1 0.1282 14 C -1.7468 3.1860 1.5226 C.ar 1 LIG1 0.0565 15 C -1.6438 4.0920 -2.1809 C.3 1 LIG1 0.0559 16 C -0.6977 1.5253 3.0041 C.ar 1 LIG1 -0.0057 17 C 0.9337 3.7035 -0.7249 C.3 1 LIG1 0.0110 18 C -2.4220 3.7247 2.6370 C.ar 1 LIG1 -0.0186 19 C -1.3801 2.0751 4.1081 C.ar 1 LIG1 0.1252 20 C -2.2488 3.1794 3.9261 C.ar 1 LIG1 0.0691 21 H -2.1384 2.2808 -1.1520 H 1 LIG1 0.0696 22 H -2.6671 4.4933 0.1845 H 1 LIG1 0.1477 23 H -1.1777 5.0624 -2.0091 H 1 LIG1 0.0462 24 H -1.1979 3.6536 -3.0743 H 1 LIG1 0.0462 25 H -0.0322 0.6837 3.1274 H 1 LIG1 0.0658 26 H 0.9374 4.3146 -1.6262 H 1 LIG1 0.0409 27 H 0.7976 4.3495 0.1427 H 1 LIG1 0.0409 28 H 1.9179 3.2409 -0.6552 H 1 LIG1 0.0409 29 H -3.0814 4.5708 2.5074 H 1 LIG1 0.0652 30 H -3.0311 0.0557 5.5349 H 1 LIG1 0.1442 31 H -3.3505 1.5612 6.2709 H 1 LIG1 0.1442 @BOND 1 1 15 1 2 2 20 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 13 1 7 4 7 2 8 4 8 2 9 4 11 1 10 4 19 1 11 9 12 1 12 9 17 1 13 10 12 1 14 10 14 1 15 10 22 1 16 11 30 1 17 11 31 1 18 12 15 1 19 12 21 1 20 13 14 ar 21 13 16 ar 22 14 18 ar 23 15 23 1 24 15 24 1 25 16 19 ar 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 20 ar 31 18 29 1 32 19 20 ar @MOLECULE METHYCLOTHIAZIDE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.9464 5.8678 -2.1443 Cl 1 LIG1 -0.1221 2 CL -3.4902 3.5500 5.1453 Cl 1 LIG1 -0.0815 3 S 0.3492 1.7770 0.4440 S.O2 1 LIG1 0.0641 4 S -1.0688 1.4207 5.7399 S.O2 1 LIG1 0.0574 5 O 0.5064 0.3142 0.4693 O.2 1 LIG1 -0.1527 6 O 1.5248 2.6610 0.4699 O.2 1 LIG1 -0.1527 7 O 0.0021 0.4179 5.6336 O.2 1 LIG1 -0.1532 8 O -0.9684 2.5164 6.7158 O.2 1 LIG1 -0.1532 9 N -0.6211 2.2167 -0.9116 N.3 1 LIG1 -0.1583 10 N -2.0454 3.7396 0.2460 N.pl3 1 LIG1 -0.3248 11 N -2.5283 0.5678 6.0605 N.3 1 LIG1 -0.2035 12 C -1.0867 3.6168 -0.8538 C.3 1 LIG1 0.1074 13 C -0.7307 2.2797 1.7687 C.ar 1 LIG1 0.1282 14 C -1.7822 3.1962 1.5178 C.ar 1 LIG1 0.0565 15 C -1.6880 4.1038 -2.1855 C.3 1 LIG1 0.0559 16 C -0.5221 1.7433 3.0523 C.ar 1 LIG1 -0.0057 17 C -1.5893 1.2220 -1.4102 C.3 1 LIG1 0.0110 18 C -2.6193 3.5689 2.5895 C.ar 1 LIG1 -0.0186 19 C -1.3664 2.1274 4.1137 C.ar 1 LIG1 0.1252 20 C -2.4212 3.0449 3.8838 C.ar 1 LIG1 0.0691 21 H -0.2292 4.2517 -0.6255 H 1 LIG1 0.0696 22 H -2.7311 4.4786 0.1762 H 1 LIG1 0.1477 23 H -1.0143 3.8968 -3.0175 H 1 LIG1 0.0462 24 H -2.6500 3.6393 -2.4030 H 1 LIG1 0.0462 25 H 0.2861 1.0450 3.2123 H 1 LIG1 0.0658 26 H -1.9441 1.4760 -2.4079 H 1 LIG1 0.0409 27 H -1.1215 0.2406 -1.4837 H 1 LIG1 0.0409 28 H -2.4438 1.1437 -0.7376 H 1 LIG1 0.0409 29 H -3.4290 4.2643 2.4211 H 1 LIG1 0.0652 30 H -2.6753 -0.2051 5.4121 H 1 LIG1 0.1442 31 H -3.3301 1.1933 6.1374 H 1 LIG1 0.1442 @BOND 1 1 15 1 2 2 20 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 13 1 7 4 7 2 8 4 8 2 9 4 11 1 10 4 19 1 11 9 12 1 12 9 17 1 13 10 12 1 14 10 14 1 15 10 22 1 16 11 30 1 17 11 31 1 18 12 15 1 19 12 21 1 20 13 14 ar 21 13 16 ar 22 14 18 ar 23 15 23 1 24 15 24 1 25 16 19 ar 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 20 ar 31 18 29 1 32 19 20 ar @MOLECULE OXYPHENBUTAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5800 -5.0578 1.8678 O.2 1 LIG1 -0.2729 2 O 0.0404 -6.8742 -2.3978 O.2 1 LIG1 -0.2729 3 O 0.1808 1.2787 0.8172 O.3 1 LIG1 -0.5068 4 N -0.0245 -4.2412 -0.1851 N.am 1 LIG1 -0.1804 5 N -0.1765 -4.7862 -1.4751 N.am 1 LIG1 -0.1804 6 C 0.4342 -6.5670 -0.0276 C.3 1 LIG1 0.1156 7 C 1.8191 -7.2482 0.0526 C.3 1 LIG1 -0.0333 8 C 0.3474 -5.2068 0.6683 C.2 1 LIG1 0.2486 9 C 0.0797 -6.1021 -1.4396 C.2 1 LIG1 0.2486 10 C 2.1124 -7.9081 1.4110 C.3 1 LIG1 -0.0522 11 C 3.4675 -8.6295 1.4326 C.3 1 LIG1 -0.0559 12 C 0.0396 -2.8425 0.0754 C.ar 1 LIG1 0.0569 13 C -0.7721 -4.0844 -2.5622 C.ar 1 LIG1 0.0566 14 C 3.7618 -9.2883 2.7848 C.3 1 LIG1 -0.0653 15 C 0.8138 -1.9952 -0.7491 C.ar 1 LIG1 -0.0352 16 C -0.6877 -2.2882 1.1523 C.ar 1 LIG1 -0.0352 17 C -0.1748 -4.1174 -3.8425 C.ar 1 LIG1 -0.0386 18 C -1.9532 -3.3332 -2.3666 C.ar 1 LIG1 -0.0386 19 C 0.8599 -0.6104 -0.4980 C.ar 1 LIG1 -0.0184 20 C -0.6398 -0.9032 1.4029 C.ar 1 LIG1 -0.0184 21 C -0.7534 -3.4097 -4.9138 C.ar 1 LIG1 -0.0599 22 C -2.5298 -2.6255 -3.4388 C.ar 1 LIG1 -0.0599 23 C 0.1337 -0.0636 0.5775 C.ar 1 LIG1 0.1170 24 C -1.9304 -2.6637 -4.7123 C.ar 1 LIG1 -0.0616 25 H -0.3537 -7.2260 0.3383 H 1 LIG1 0.0491 26 H 1.8911 -8.0091 -0.7261 H 1 LIG1 0.0277 27 H 2.6018 -6.5208 -0.1696 H 1 LIG1 0.0277 28 H 2.0972 -7.1588 2.2023 H 1 LIG1 0.0266 29 H 1.3203 -8.6202 1.6456 H 1 LIG1 0.0266 30 H 3.4910 -9.3896 0.6509 H 1 LIG1 0.0263 31 H 4.2629 -7.9210 1.1982 H 1 LIG1 0.0263 32 H 4.7289 -9.7914 2.7695 H 1 LIG1 0.0230 33 H 3.7840 -8.5495 3.5864 H 1 LIG1 0.0230 34 H 3.0041 -10.0316 3.0341 H 1 LIG1 0.0230 35 H 1.3766 -2.4032 -1.5759 H 1 LIG1 0.0638 36 H -1.2880 -2.9231 1.7877 H 1 LIG1 0.0638 37 H 0.7318 -4.6818 -4.0065 H 1 LIG1 0.0637 38 H -2.4229 -3.2979 -1.3944 H 1 LIG1 0.0637 39 H 1.4537 0.0312 -1.1324 H 1 LIG1 0.0655 40 H -1.2000 -0.4900 2.2289 H 1 LIG1 0.0655 41 H -0.2928 -3.4380 -5.8903 H 1 LIG1 0.0618 42 H -3.4325 -2.0531 -3.2840 H 1 LIG1 0.0618 43 H -2.3732 -2.1206 -5.5343 H 1 LIG1 0.0618 44 H -0.3380 1.5430 1.5613 H 1 LIG1 0.2921 @BOND 1 1 8 2 2 2 9 2 3 3 23 1 4 3 44 1 5 4 5 1 6 4 8 am 7 4 12 1 8 5 9 am 9 5 13 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 ar 24 12 16 ar 25 13 17 ar 26 13 18 ar 27 14 32 1 28 14 33 1 29 14 34 1 30 15 19 ar 31 15 35 1 32 16 20 ar 33 16 36 1 34 17 21 ar 35 17 37 1 36 18 22 ar 37 18 38 1 38 19 23 ar 39 19 39 1 40 20 23 ar 41 20 40 1 42 21 24 ar 43 21 41 1 44 22 24 ar 45 22 42 1 46 24 43 1 @MOLECULE OXYPHENBUTAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5756 -4.8409 1.5896 O.2 1 LIG1 -0.2729 2 O 0.9474 -6.6170 -2.6805 O.2 1 LIG1 -0.2729 3 O -0.3325 1.2773 0.9307 O.3 1 LIG1 -0.5068 4 N 0.6189 -4.1042 -0.3568 N.am 1 LIG1 -0.1804 5 N 0.4485 -4.6295 -1.6524 N.am 1 LIG1 -0.1804 6 C 1.5851 -6.2746 -0.3694 C.3 1 LIG1 0.1156 7 C 0.9691 -7.5725 0.2068 C.3 1 LIG1 -0.0333 8 C 1.2572 -4.9996 0.4113 C.2 1 LIG1 0.2486 9 C 0.9578 -5.8690 -1.7026 C.2 1 LIG1 0.2486 10 C 1.5762 -8.0723 1.5325 C.3 1 LIG1 -0.0522 11 C 3.0546 -8.4791 1.4264 C.3 1 LIG1 -0.0559 12 C 0.3899 -2.7382 -0.0240 C.ar 1 LIG1 0.0569 13 C -0.4119 -4.0522 -2.6295 C.ar 1 LIG1 0.0566 14 C 3.5948 -9.0692 2.7336 C.3 1 LIG1 -0.0653 15 C 0.8512 -1.7081 -0.8743 C.ar 1 LIG1 -0.0352 16 C -0.3188 -2.4024 1.1514 C.ar 1 LIG1 -0.0352 17 C 0.0269 -3.9111 -3.9652 C.ar 1 LIG1 -0.0386 18 C -1.7016 -3.5992 -2.2705 C.ar 1 LIG1 -0.0386 19 C 0.6075 -0.3593 -0.5516 C.ar 1 LIG1 -0.0184 20 C -0.5610 -1.0530 1.4735 C.ar 1 LIG1 -0.0184 21 C -0.8152 -3.3254 -4.9302 C.ar 1 LIG1 -0.0599 22 C -2.5418 -3.0130 -3.2367 C.ar 1 LIG1 -0.0599 23 C -0.0983 -0.0308 0.6218 C.ar 1 LIG1 0.1170 24 C -2.0990 -2.8761 -4.5662 C.ar 1 LIG1 -0.0616 25 H 2.6629 -6.3623 -0.5032 H 1 LIG1 0.0491 26 H -0.1020 -7.4245 0.3551 H 1 LIG1 0.0277 27 H 1.0514 -8.3697 -0.5335 H 1 LIG1 0.0277 28 H 1.4533 -7.3240 2.3149 H 1 LIG1 0.0266 29 H 1.0005 -8.9375 1.8633 H 1 LIG1 0.0266 30 H 3.1783 -9.2085 0.6252 H 1 LIG1 0.0263 31 H 3.6611 -7.6148 1.1561 H 1 LIG1 0.0263 32 H 4.6442 -9.3460 2.6304 H 1 LIG1 0.0230 33 H 3.5191 -8.3508 3.5503 H 1 LIG1 0.0230 34 H 3.0418 -9.9640 3.0208 H 1 LIG1 0.0230 35 H 1.3952 -1.9474 -1.7764 H 1 LIG1 0.0638 36 H -0.6832 -3.1790 1.8083 H 1 LIG1 0.0638 37 H 1.0122 -4.2480 -4.2532 H 1 LIG1 0.0637 38 H -2.0526 -3.7011 -1.2540 H 1 LIG1 0.0637 39 H 0.9633 0.4226 -1.2065 H 1 LIG1 0.0655 40 H -1.1041 -0.8079 2.3745 H 1 LIG1 0.0655 41 H -0.4752 -3.2195 -5.9498 H 1 LIG1 0.0618 42 H -3.5266 -2.6685 -2.9574 H 1 LIG1 0.0618 43 H -2.7440 -2.4263 -5.3068 H 1 LIG1 0.0618 44 H -0.8107 1.3899 1.7378 H 1 LIG1 0.2921 @BOND 1 1 8 2 2 2 9 2 3 3 23 1 4 3 44 1 5 4 5 1 6 4 8 am 7 4 12 1 8 5 9 am 9 5 13 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 ar 24 12 16 ar 25 13 17 ar 26 13 18 ar 27 14 32 1 28 14 33 1 29 14 34 1 30 15 19 ar 31 15 35 1 32 16 20 ar 33 16 36 1 34 17 21 ar 35 17 37 1 36 18 22 ar 37 18 38 1 38 19 23 ar 39 19 39 1 40 20 23 ar 41 20 40 1 42 21 24 ar 43 21 41 1 44 22 24 ar 45 22 42 1 46 24 43 1 @MOLECULE POLYTHIAZIDE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.0866 3.5155 6.0499 Cl 1 LIG1 -0.0815 2 S -0.6291 1.3340 0.2964 S.O2 1 LIG1 0.0641 3 S -1.2924 6.5020 -1.1532 S.3 1 LIG1 -0.1487 4 S -2.0276 0.2830 5.5044 S.O2 1 LIG1 0.0574 5 F -2.2749 8.7174 -3.0718 F 1 LIG1 -0.1698 6 F -1.3372 9.5877 -1.3128 F 1 LIG1 -0.1698 7 F -0.3752 9.7438 -3.2477 F 1 LIG1 -0.1698 8 O -1.8899 1.1325 -0.4345 O.2 1 LIG1 -0.1527 9 O 0.3511 0.2437 0.4209 O.2 1 LIG1 -0.1527 10 O -2.0346 -1.0584 4.9008 O.2 1 LIG1 -0.1532 11 O -1.1873 0.5670 6.6775 O.2 1 LIG1 -0.1532 12 N 0.1529 2.7240 -0.3585 N.3 1 LIG1 -0.1586 13 N -0.7578 4.3056 1.1780 N.pl3 1 LIG1 -0.3250 14 N -3.6541 0.6553 5.9244 N.3 1 LIG1 -0.2035 15 C -0.6620 3.9500 -0.2392 C.3 1 LIG1 0.1029 16 C -1.0402 1.9493 1.9169 C.ar 1 LIG1 0.1282 17 C -1.0641 3.3452 2.1607 C.ar 1 LIG1 0.0565 18 C -0.1182 5.1198 -1.0827 C.3 1 LIG1 0.0273 19 C 1.6007 2.8706 -0.1180 C.3 1 LIG1 0.0110 20 C -1.3293 1.0260 2.9381 C.ar 1 LIG1 -0.0057 21 C -1.3929 3.7962 3.4555 C.ar 1 LIG1 -0.0186 22 C -1.6564 1.4928 4.2273 C.ar 1 LIG1 0.1252 23 C -1.6910 2.8846 4.4896 C.ar 1 LIG1 0.0691 24 C -0.3596 7.6419 -2.2156 C.3 1 LIG1 0.0892 25 C -1.1124 8.9566 -2.4652 C.3 1 LIG1 0.3988 26 H -1.6685 3.7250 -0.5955 H 1 LIG1 0.0692 27 H -0.9199 5.2791 1.3954 H 1 LIG1 0.1477 28 H 0.8232 5.4951 -0.6807 H 1 LIG1 0.0408 29 H 0.0733 4.7855 -2.1030 H 1 LIG1 0.0408 30 H 2.0450 3.6001 -0.7933 H 1 LIG1 0.0409 31 H 1.7927 3.1743 0.9113 H 1 LIG1 0.0409 32 H 2.1132 1.9257 -0.2965 H 1 LIG1 0.0409 33 H -1.2990 -0.0319 2.7232 H 1 LIG1 0.0658 34 H -1.4153 4.8560 3.6649 H 1 LIG1 0.0652 35 H 0.6030 7.8479 -1.7466 H 1 LIG1 0.0464 36 H -0.1528 7.1454 -3.1642 H 1 LIG1 0.0464 37 H -4.2997 0.4946 5.1519 H 1 LIG1 0.1442 38 H -3.7408 1.5819 6.3416 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 8 2 3 2 9 2 4 2 12 1 5 2 16 1 6 3 18 1 7 3 24 1 8 4 10 2 9 4 11 2 10 4 14 1 11 4 22 1 12 5 25 1 13 6 25 1 14 7 25 1 15 12 15 1 16 12 19 1 17 13 15 1 18 13 17 1 19 13 27 1 20 14 37 1 21 14 38 1 22 15 18 1 23 15 26 1 24 16 17 ar 25 16 20 ar 26 17 21 ar 27 18 28 1 28 18 29 1 29 19 30 1 30 19 31 1 31 19 32 1 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 23 ar 37 24 25 1 38 24 35 1 39 24 36 1 @MOLECULE POLYTHIAZIDE 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -3.0770 3.3450 5.7148 Cl 1 LIG1 -0.0815 2 S 0.1920 1.5535 0.6068 S.O2 1 LIG1 0.0641 3 S -0.4978 6.7078 -0.8788 S.3 1 LIG1 -0.1487 4 S -1.5294 0.4544 5.7070 S.O2 1 LIG1 0.0574 5 F -1.5767 9.5529 -1.4177 F 1 LIG1 -0.1698 6 F 0.4713 9.3650 -2.1256 F 1 LIG1 -0.1698 7 F -1.1543 9.5734 -3.5424 F 1 LIG1 -0.1698 8 O -0.1443 0.1593 0.2777 O.2 1 LIG1 -0.1527 9 O 1.5908 1.9633 0.8059 O.2 1 LIG1 -0.1527 10 O -0.8466 -0.7929 5.3306 O.2 1 LIG1 -0.1532 11 O -1.1216 1.1917 6.9124 O.2 1 LIG1 -0.1532 12 N -0.5084 2.5967 -0.5738 N.3 1 LIG1 -0.1586 13 N -1.4065 4.1893 0.9586 N.pl3 1 LIG1 -0.3250 14 N -3.2030 0.0862 5.8611 N.3 1 LIG1 -0.2035 15 C -0.4879 4.0168 -0.1686 C.3 1 LIG1 0.1029 16 C -0.7267 2.0603 2.0465 C.ar 1 LIG1 0.1282 17 C -1.4020 3.3063 2.0551 C.ar 1 LIG1 0.0565 18 C -0.8218 4.9787 -1.3257 C.3 1 LIG1 0.0273 19 C -1.7234 2.1276 -1.2660 C.3 1 LIG1 0.0110 20 C -0.7721 1.1992 3.1579 C.ar 1 LIG1 -0.0057 21 C -2.1214 3.6734 3.2108 C.ar 1 LIG1 -0.0186 22 C -1.4942 1.5814 4.3066 C.ar 1 LIG1 0.1252 23 C -2.1731 2.8245 4.3359 C.ar 1 LIG1 0.0691 24 C -0.9609 7.5184 -2.4366 C.3 1 LIG1 0.0892 25 C -0.7985 9.0438 -2.3727 C.3 1 LIG1 0.3988 26 H 0.5178 4.2560 0.1808 H 1 LIG1 0.0692 27 H -1.8007 5.1104 1.0901 H 1 LIG1 0.1477 28 H -0.2155 4.7352 -2.1990 H 1 LIG1 0.0408 29 H -1.8678 4.8957 -1.6218 H 1 LIG1 0.0408 30 H -1.9165 2.7060 -2.1681 H 1 LIG1 0.0409 31 H -1.6064 1.0902 -1.5782 H 1 LIG1 0.0409 32 H -2.5913 2.1911 -0.6092 H 1 LIG1 0.0409 33 H -0.2494 0.2549 3.1210 H 1 LIG1 0.0658 34 H -2.6460 4.6177 3.2389 H 1 LIG1 0.0652 35 H -0.3446 7.1116 -3.2389 H 1 LIG1 0.0464 36 H -1.9956 7.2640 -2.6686 H 1 LIG1 0.0464 37 H -3.5645 -0.4178 5.0520 H 1 LIG1 0.1442 38 H -3.7556 0.9064 6.1103 H 1 LIG1 0.1442 @BOND 1 1 23 1 2 2 8 2 3 2 9 2 4 2 12 1 5 2 16 1 6 3 18 1 7 3 24 1 8 4 10 2 9 4 11 2 10 4 14 1 11 4 22 1 12 5 25 1 13 6 25 1 14 7 25 1 15 12 15 1 16 12 19 1 17 13 15 1 18 13 17 1 19 13 27 1 20 14 37 1 21 14 38 1 22 15 18 1 23 15 26 1 24 16 17 ar 25 16 20 ar 26 17 21 ar 27 18 28 1 28 18 29 1 29 19 30 1 30 19 31 1 31 19 32 1 32 20 22 ar 33 20 33 1 34 21 23 ar 35 21 34 1 36 22 23 ar 37 24 25 1 38 24 35 1 39 24 36 1 @MOLECULE METAXALONE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2880 1.7129 0.3668 O.3 1 LIG1 -0.4421 2 O -1.6606 -0.1812 1.5950 O.3 1 LIG1 -0.4882 3 O 1.7319 3.4566 0.0566 O.2 1 LIG1 -0.2265 4 N 2.2650 1.2195 -0.3725 N.am 1 LIG1 -0.2775 5 C 0.2140 0.3034 0.1732 C.3 1 LIG1 0.1538 6 C 1.6473 -0.0704 -0.2289 C.3 1 LIG1 0.0551 7 C -0.2640 -0.3995 1.4514 C.3 1 LIG1 0.1279 8 C 1.4592 2.2598 0.0195 C.2 1 LIG1 0.4008 9 C -2.2984 -0.7256 2.6891 C.ar 1 LIG1 0.1212 10 C -3.6814 -0.4796 2.8089 C.ar 1 LIG1 -0.0170 11 C -1.6540 -1.5055 3.6825 C.ar 1 LIG1 -0.0170 12 C -4.4172 -0.9941 3.8954 C.ar 1 LIG1 -0.0467 13 C -2.3854 -2.0267 4.7696 C.ar 1 LIG1 -0.0467 14 C -3.7666 -1.7692 4.8752 C.ar 1 LIG1 -0.0557 15 C -5.9029 -0.7198 4.0057 C.3 1 LIG1 -0.0396 16 C -1.6847 -2.8572 5.8253 C.3 1 LIG1 -0.0396 17 H -0.4658 0.0940 -0.6535 H 1 LIG1 0.0785 18 H 1.6783 -0.6294 -1.1644 H 1 LIG1 0.0501 19 H 2.1656 -0.6411 0.5428 H 1 LIG1 0.0501 20 H -0.0777 -1.4712 1.3643 H 1 LIG1 0.0734 21 H 0.2871 -0.0267 2.3166 H 1 LIG1 0.0734 22 H 3.2160 1.3806 -0.6711 H 1 LIG1 0.1521 23 H -4.1804 0.1126 2.0557 H 1 LIG1 0.0657 24 H -0.5971 -1.7178 3.6305 H 1 LIG1 0.0657 25 H -4.3279 -2.1665 5.7086 H 1 LIG1 0.0623 26 H -6.2181 -0.6970 5.0493 H 1 LIG1 0.0278 27 H -6.1554 0.2413 3.5566 H 1 LIG1 0.0278 28 H -6.4678 -1.4983 3.4926 H 1 LIG1 0.0278 29 H -0.8935 -3.4614 5.3804 H 1 LIG1 0.0278 30 H -1.2393 -2.2080 6.5793 H 1 LIG1 0.0278 31 H -2.3840 -3.5309 6.3214 H 1 LIG1 0.0278 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 9 1 5 3 8 2 6 4 6 1 7 4 8 am 8 4 22 1 9 5 6 1 10 5 7 1 11 5 17 1 12 6 18 1 13 6 19 1 14 7 20 1 15 7 21 1 16 9 10 ar 17 9 11 ar 18 10 12 ar 19 10 23 1 20 11 13 ar 21 11 24 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 16 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE METAXALONE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0250 0.9017 -0.3743 O.3 1 LIG1 -0.4421 2 O -1.4245 0.3855 2.1804 O.3 1 LIG1 -0.4882 3 O 0.7683 0.7383 -2.5289 O.2 1 LIG1 -0.2265 4 N 2.1729 0.8585 -0.6619 N.am 1 LIG1 -0.2775 5 C 0.5276 1.0536 0.9501 C.3 1 LIG1 0.1538 6 C 2.0436 0.8969 0.7692 C.3 1 LIG1 0.0551 7 C -0.0858 0.0072 1.8909 C.3 1 LIG1 0.1279 8 C 0.9685 0.8245 -1.3202 C.2 1 LIG1 0.4008 9 C -2.1685 -0.4262 3.0097 C.ar 1 LIG1 0.1212 10 C -3.4970 -0.0300 3.2658 C.ar 1 LIG1 -0.0170 11 C -1.6818 -1.6151 3.6097 C.ar 1 LIG1 -0.0170 12 C -4.3326 -0.7958 4.1036 C.ar 1 LIG1 -0.0467 13 C -2.5142 -2.3880 4.4454 C.ar 1 LIG1 -0.0467 14 C -3.8389 -1.9764 4.6921 C.ar 1 LIG1 -0.0557 15 C -5.7579 -0.3543 4.3650 C.3 1 LIG1 -0.0396 16 C -1.9816 -3.6556 5.0814 C.3 1 LIG1 -0.0396 17 H 0.3019 2.0609 1.3020 H 1 LIG1 0.0785 18 H 2.4248 -0.0314 1.1967 H 1 LIG1 0.0501 19 H 2.5962 1.7357 1.1932 H 1 LIG1 0.0501 20 H -0.0431 -0.9831 1.4342 H 1 LIG1 0.0734 21 H 0.4856 -0.0208 2.8201 H 1 LIG1 0.0734 22 H 3.0451 0.8001 -1.1672 H 1 LIG1 0.1521 23 H -3.8762 0.8740 2.8117 H 1 LIG1 0.0657 24 H -0.6709 -1.9542 3.4426 H 1 LIG1 0.0657 25 H -4.4772 -2.5668 5.3336 H 1 LIG1 0.0623 26 H -6.0918 -0.6801 5.3505 H 1 LIG1 0.0278 27 H -5.8426 0.7320 4.3228 H 1 LIG1 0.0278 28 H -6.4264 -0.7808 3.6169 H 1 LIG1 0.0278 29 H -1.2850 -4.1615 4.4122 H 1 LIG1 0.0278 30 H -1.4585 -3.4197 6.0083 H 1 LIG1 0.0278 31 H -2.7915 -4.3488 5.3107 H 1 LIG1 0.0278 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 9 1 5 3 8 2 6 4 6 1 7 4 8 am 8 4 22 1 9 5 6 1 10 5 7 1 11 5 17 1 12 6 18 1 13 6 19 1 14 7 20 1 15 7 21 1 16 9 10 ar 17 9 11 ar 18 10 12 ar 19 10 23 1 20 11 13 ar 21 11 24 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 16 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE QUINETHAZONE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.4142 4.5311 0.6848 Cl 1 LIG1 -0.0815 2 S 0.1875 1.3663 0.0787 S.O2 1 LIG1 0.0574 3 O -2.1617 -0.8541 4.4719 O.2 1 LIG1 -0.2701 4 O 0.1651 -0.1038 0.0332 O.2 1 LIG1 -0.1532 5 O 1.4665 2.0919 0.0530 O.2 1 LIG1 -0.1532 6 N -3.0132 3.1143 4.8714 N.pl3 1 LIG1 -0.3252 7 N -3.3896 0.7957 5.4124 N.am 1 LIG1 -0.2931 8 N -0.7560 1.9252 -1.2473 N.3 1 LIG1 -0.2035 9 C -3.9770 2.1421 5.3925 C.3 1 LIG1 0.0871 10 C -2.2603 2.7130 3.7579 C.ar 1 LIG1 0.0422 11 C -5.2964 2.1715 4.5934 C.3 1 LIG1 -0.0208 12 C -2.0121 1.3398 3.5239 C.ar 1 LIG1 0.0595 13 C -2.5238 0.3207 4.5022 C.2 1 LIG1 0.2473 14 C -1.2600 0.9485 2.3955 C.ar 1 LIG1 -0.0200 15 C -0.7583 1.9208 1.5046 C.ar 1 LIG1 0.1241 16 C -1.7531 3.6817 2.8699 C.ar 1 LIG1 -0.0198 17 C -1.0040 3.2956 1.7408 C.ar 1 LIG1 0.0690 18 C -6.3764 1.2347 5.1524 C.3 1 LIG1 -0.0621 19 H -4.1836 2.4205 6.4265 H 1 LIG1 0.0706 20 H -3.2632 4.0909 4.9377 H 1 LIG1 0.1478 21 H -5.6886 3.1893 4.5881 H 1 LIG1 0.0296 22 H -5.1084 1.9154 3.5498 H 1 LIG1 0.0296 23 H -3.7354 0.1544 6.1111 H 1 LIG1 0.1508 24 H -1.0647 -0.0989 2.2179 H 1 LIG1 0.0646 25 H -1.9416 4.7302 3.0501 H 1 LIG1 0.0651 26 H -7.3011 1.3286 4.5828 H 1 LIG1 0.0231 27 H -6.0661 0.1907 5.1036 H 1 LIG1 0.0231 28 H -6.6021 1.4708 6.1926 H 1 LIG1 0.0231 29 H -0.8028 2.9434 -1.2820 H 1 LIG1 0.1442 30 H -1.6697 1.4749 -1.2874 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 15 1 6 3 13 2 7 6 9 1 8 6 10 1 9 6 20 1 10 7 9 1 11 7 13 am 12 7 23 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 19 1 17 10 12 ar 18 10 16 ar 19 11 18 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 14 ar 24 14 15 ar 25 14 24 1 26 15 17 ar 27 16 17 ar 28 16 25 1 29 18 26 1 30 18 27 1 31 18 28 1 @MOLECULE QUINETHAZONE 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.2743 4.5064 0.4369 Cl 1 LIG1 -0.0815 2 S 0.8222 1.4215 0.2765 S.O2 1 LIG1 0.0574 3 O -2.1953 -0.8108 4.2356 O.2 1 LIG1 -0.2701 4 O 0.9852 -0.0379 0.3640 O.2 1 LIG1 -0.1532 5 O 1.9771 2.3118 0.4680 O.2 1 LIG1 -0.1532 6 N -3.5847 3.0167 4.0581 N.pl3 1 LIG1 -0.3252 7 N -3.8047 0.7061 4.7073 N.am 1 LIG1 -0.2931 8 N 0.1529 1.7610 -1.2718 N.3 1 LIG1 -0.2035 9 C -4.5238 1.9545 4.4237 C.3 1 LIG1 0.0871 10 C -2.5542 2.6522 3.1797 C.ar 1 LIG1 0.0422 11 C -5.3855 2.3773 5.6267 C.3 1 LIG1 -0.0208 12 C -2.0975 1.3139 3.1353 C.ar 1 LIG1 0.0595 13 C -2.6961 0.2998 4.0682 C.2 1 LIG1 0.2473 14 C -1.0632 0.9579 2.2433 C.ar 1 LIG1 -0.0200 15 C -0.4876 1.9310 1.3991 C.ar 1 LIG1 0.1241 16 C -1.9733 3.6227 2.3400 C.ar 1 LIG1 -0.0198 17 C -0.9425 3.2715 1.4459 C.ar 1 LIG1 0.0690 18 C -6.4577 1.3477 6.0114 C.3 1 LIG1 -0.0621 19 H -5.1756 1.7788 3.5661 H 1 LIG1 0.0706 20 H -3.9602 3.9504 3.9695 H 1 LIG1 0.1478 21 H -4.7461 2.5696 6.4896 H 1 LIG1 0.0296 22 H -5.8798 3.3227 5.3992 H 1 LIG1 0.0296 23 H -4.2271 0.0716 5.3689 H 1 LIG1 0.1508 24 H -0.7089 -0.0621 2.2121 H 1 LIG1 0.0646 25 H -2.3208 4.6451 2.3760 H 1 LIG1 0.0651 26 H -7.0695 1.7176 6.8345 H 1 LIG1 0.0231 27 H -7.1223 1.1399 5.1724 H 1 LIG1 0.0231 28 H -6.0147 0.4045 6.3312 H 1 LIG1 0.0231 29 H -0.0048 2.7590 -1.4106 H 1 LIG1 0.1442 30 H -0.6666 1.1885 -1.4717 H 1 LIG1 0.1442 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 15 1 6 3 13 2 7 6 9 1 8 6 10 1 9 6 20 1 10 7 9 1 11 7 13 am 12 7 23 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 19 1 17 10 12 ar 18 10 16 ar 19 11 18 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 14 ar 24 14 15 ar 25 14 24 1 26 15 17 ar 27 16 17 ar 28 16 25 1 29 18 26 1 30 18 27 1 31 18 28 1 @MOLECULE PRILOCAINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6424 1.8593 1.1512 C.2 1 LIG1 0.2340 2 N 0.5779 0.7540 0.3843 N.am 1 LIG1 -0.2840 3 C 1.6030 -0.1831 0.0741 C.ar 1 LIG1 0.0364 4 O 1.6507 2.2370 1.7470 O.2 1 LIG1 -0.2738 5 C -0.6620 2.6546 1.3059 C.3 1 LIG1 0.0822 6 C 1.2241 -1.5053 -0.2688 C.ar 1 LIG1 -0.0292 7 N -1.3316 2.8304 0.0001 N.3 1 LIG1 -0.3059 8 H -0.3744 3.6336 1.6895 H 1 LIG1 0.0554 9 C 2.9744 0.1712 0.0498 C.ar 1 LIG1 -0.0402 10 C -0.2372 -1.9229 -0.2762 C.3 1 LIG1 -0.0380 11 C 2.2121 -2.4562 -0.6027 C.ar 1 LIG1 -0.0571 12 C -2.5258 3.6701 0.0119 C.3 1 LIG1 -0.0037 13 C -1.5652 1.9677 2.3504 C.3 1 LIG1 -0.0411 14 C -2.1965 5.1564 0.2372 C.3 1 LIG1 -0.0433 15 C 3.9528 -0.7838 -0.2844 C.ar 1 LIG1 -0.0600 16 C -3.4259 6.0558 0.0692 C.3 1 LIG1 -0.0641 17 C 3.5727 -2.0985 -0.6075 C.ar 1 LIG1 -0.0614 18 H -0.3424 0.5248 0.0380 H 1 LIG1 0.1549 19 H -0.6899 3.2008 -0.6872 H 1 LIG1 0.1226 20 H 3.2981 1.1765 0.2711 H 1 LIG1 0.0636 21 H -0.3493 -2.9779 -0.5279 H 1 LIG1 0.0278 22 H -0.6844 -1.7637 0.7055 H 1 LIG1 0.0278 23 H -0.7958 -1.3415 -1.0101 H 1 LIG1 0.0278 24 H 1.9303 -3.4671 -0.8589 H 1 LIG1 0.0621 25 H -2.9954 3.5594 -0.9660 H 1 LIG1 0.0424 26 H -3.2594 3.3142 0.7344 H 1 LIG1 0.0424 27 H -2.3720 2.6227 2.6780 H 1 LIG1 0.0249 28 H -2.0126 1.0547 1.9553 H 1 LIG1 0.0249 29 H -1.0030 1.6987 3.2458 H 1 LIG1 0.0249 30 H -1.7920 5.3092 1.2376 H 1 LIG1 0.0275 31 H -1.4239 5.4751 -0.4637 H 1 LIG1 0.0275 32 H 4.9961 -0.5048 -0.2982 H 1 LIG1 0.0618 33 H -3.1676 7.1018 0.2362 H 1 LIG1 0.0230 34 H -3.8415 5.9726 -0.9354 H 1 LIG1 0.0230 35 H -4.2086 5.7890 0.7799 H 1 LIG1 0.0230 36 H 4.3236 -2.8308 -0.8651 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 2 3 1 5 1 4 2 3 1 5 2 18 1 6 3 6 ar 7 3 9 ar 8 5 7 1 9 5 13 1 10 5 8 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 19 1 15 9 15 ar 16 9 20 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 17 ar 21 11 24 1 22 12 14 1 23 12 25 1 24 12 26 1 25 13 27 1 26 13 28 1 27 13 29 1 28 14 16 1 29 14 30 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 @MOLECULE PRILOCAINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0638 1.2039 1.4978 C.2 1 LIG1 0.2340 2 N 0.3520 0.5419 0.3613 N.am 1 LIG1 -0.2840 3 C 1.4786 -0.2782 0.0705 C.ar 1 LIG1 0.0364 4 O 0.7694 1.1902 2.5071 O.2 1 LIG1 -0.2738 5 C -1.2455 2.0083 1.4748 C.3 1 LIG1 0.0822 6 C 1.3321 -1.3111 -0.8892 C.ar 1 LIG1 -0.0292 7 N -1.0410 3.2609 0.7273 N.3 1 LIG1 -0.3059 8 H -1.9777 1.3964 0.9445 H 1 LIG1 0.0554 9 C 2.7457 -0.0633 0.6666 C.ar 1 LIG1 -0.0402 10 C -0.0028 -1.5628 -1.5706 C.3 1 LIG1 -0.0380 11 C 2.4353 -2.1277 -1.2178 C.ar 1 LIG1 -0.0571 12 C -2.2882 3.9372 0.3963 C.3 1 LIG1 -0.0037 13 C -1.7789 2.2661 2.9010 C.3 1 LIG1 -0.0411 14 C -1.9834 5.1601 -0.4797 C.3 1 LIG1 -0.0433 15 C 3.8403 -0.8827 0.3327 C.ar 1 LIG1 -0.0600 16 C -3.2498 5.9275 -0.8747 C.3 1 LIG1 -0.0641 17 C 3.6849 -1.9173 -0.6068 C.ar 1 LIG1 -0.0614 18 H -0.3624 0.5623 -0.3512 H 1 LIG1 0.1549 19 H -0.5349 3.0917 -0.1303 H 1 LIG1 0.1226 20 H 2.9037 0.7362 1.3740 H 1 LIG1 0.0636 21 H 0.0509 -2.4131 -2.2510 H 1 LIG1 0.0278 22 H -0.7749 -1.7750 -0.8305 H 1 LIG1 0.0278 23 H -0.3063 -0.6895 -2.1485 H 1 LIG1 0.0278 24 H 2.3286 -2.9208 -1.9434 H 1 LIG1 0.0621 25 H -2.9508 3.2553 -0.1387 H 1 LIG1 0.0424 26 H -2.8035 4.2568 1.3019 H 1 LIG1 0.0424 27 H -2.7989 2.6490 2.8883 H 1 LIG1 0.0249 28 H -1.8006 1.3468 3.4879 H 1 LIG1 0.0249 29 H -1.1589 2.9864 3.4365 H 1 LIG1 0.0249 30 H -1.3088 5.8338 0.0506 H 1 LIG1 0.0275 31 H -1.4601 4.8466 -1.3840 H 1 LIG1 0.0275 32 H 4.8018 -0.7126 0.7943 H 1 LIG1 0.0618 33 H -3.0039 6.7898 -1.4948 H 1 LIG1 0.0230 34 H -3.9336 5.2947 -1.4411 H 1 LIG1 0.0230 35 H -3.7803 6.2916 0.0056 H 1 LIG1 0.0230 36 H 4.5253 -2.5452 -0.8638 H 1 LIG1 0.0618 @BOND 1 1 2 am 2 1 4 2 3 1 5 1 4 2 3 1 5 2 18 1 6 3 6 ar 7 3 9 ar 8 5 7 1 9 5 13 1 10 5 8 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 19 1 15 9 15 ar 16 9 20 1 17 10 21 1 18 10 22 1 19 10 23 1 20 11 17 ar 21 11 24 1 22 12 14 1 23 12 25 1 24 12 26 1 25 13 27 1 26 13 28 1 27 13 29 1 28 14 16 1 29 14 30 1 30 14 31 1 31 15 17 ar 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 36 17 36 1 @MOLECULE DOXAPRAM 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 8.3474 -1.7915 4.5342 O.2 1 LIG1 -0.2743 2 O 0.0322 1.8748 0.0539 O.3 1 LIG1 -0.3772 3 N 6.6158 -2.4773 3.2329 N.am 1 LIG1 -0.3004 4 N 1.9026 0.8531 1.9694 N.3 1 LIG1 -0.2980 5 C 5.0636 -0.7467 3.5735 C.3 1 LIG1 -0.0020 6 C 6.4366 -0.2812 4.1692 C.3 1 LIG1 0.1010 7 C 5.3922 -1.9465 2.6750 C.3 1 LIG1 0.0191 8 C 4.2131 0.3238 2.8537 C.3 1 LIG1 -0.0344 9 C 7.2455 -1.5959 4.0200 C.2 1 LIG1 0.2308 10 C 7.0622 0.8590 3.3221 C.ar 1 LIG1 -0.0278 11 C 6.3710 0.1232 5.6691 C.ar 1 LIG1 -0.0278 12 C 2.8038 -0.1750 2.4867 C.3 1 LIG1 -0.0006 13 C 7.0993 -3.8000 2.8463 C.3 1 LIG1 0.0119 14 C 6.8849 2.2128 3.7060 C.ar 1 LIG1 -0.0572 15 C 7.5666 0.3716 6.3923 C.ar 1 LIG1 -0.0572 16 C 7.7737 0.6005 2.1203 C.ar 1 LIG1 -0.0572 17 C 5.1406 0.3459 6.3419 C.ar 1 LIG1 -0.0572 18 C 0.5388 0.3448 1.8597 C.3 1 LIG1 0.0224 19 C 2.3225 1.3677 0.6668 C.3 1 LIG1 0.0224 20 C 6.9045 -4.8222 3.9742 C.3 1 LIG1 -0.0493 21 C -0.4317 1.4079 1.3164 C.3 1 LIG1 0.0604 22 C 1.3442 2.4239 0.1224 C.3 1 LIG1 0.0604 23 C 7.4207 3.2646 2.9389 C.ar 1 LIG1 -0.0615 24 C 7.5388 0.7684 7.7425 C.ar 1 LIG1 -0.0615 25 C 8.3099 1.6520 1.3526 C.ar 1 LIG1 -0.0615 26 C 5.1105 0.7431 7.6928 C.ar 1 LIG1 -0.0615 27 C 8.1377 2.9854 1.7626 C.ar 1 LIG1 -0.0617 28 C 6.3090 0.9472 8.3979 C.ar 1 LIG1 -0.0617 29 H 4.4648 -1.1962 4.3649 H 1 LIG1 0.0333 30 H 5.5762 -1.6399 1.6441 H 1 LIG1 0.0468 31 H 4.5935 -2.6897 2.6744 H 1 LIG1 0.0468 32 H 4.1138 1.1935 3.5040 H 1 LIG1 0.0281 33 H 4.7329 0.6643 1.9586 H 1 LIG1 0.0281 34 H 2.8771 -0.9944 1.7701 H 1 LIG1 0.0427 35 H 2.3604 -0.6033 3.3867 H 1 LIG1 0.0427 36 H 6.5721 -4.1339 1.9517 H 1 LIG1 0.0462 37 H 8.1544 -3.7388 2.5752 H 1 LIG1 0.0462 38 H 6.3253 2.4669 4.5938 H 1 LIG1 0.0621 39 H 8.5274 0.2718 5.9100 H 1 LIG1 0.0621 40 H 7.9168 -0.4061 1.7579 H 1 LIG1 0.0621 41 H 4.1903 0.2407 5.8441 H 1 LIG1 0.0621 42 H 0.5201 -0.5266 1.2032 H 1 LIG1 0.0449 43 H 0.1898 0.0065 2.8360 H 1 LIG1 0.0449 44 H 3.3121 1.8179 0.7374 H 1 LIG1 0.0449 45 H 2.4012 0.5472 -0.0481 H 1 LIG1 0.0449 46 H 7.2512 -5.8087 3.6663 H 1 LIG1 0.0245 47 H 7.4618 -4.5403 4.8680 H 1 LIG1 0.0245 48 H 5.8527 -4.9099 4.2481 H 1 LIG1 0.0245 49 H -0.5190 2.2437 2.0124 H 1 LIG1 0.0572 50 H -1.4291 0.9852 1.1959 H 1 LIG1 0.0572 51 H 1.6487 2.7451 -0.8737 H 1 LIG1 0.0572 52 H 1.3415 3.3107 0.7581 H 1 LIG1 0.0572 53 H 7.2763 4.2880 3.2524 H 1 LIG1 0.0618 54 H 8.4636 0.9435 8.2723 H 1 LIG1 0.0618 55 H 8.8512 1.4336 0.4438 H 1 LIG1 0.0618 56 H 4.1628 0.9011 8.1862 H 1 LIG1 0.0618 57 H 8.5477 3.7919 1.1727 H 1 LIG1 0.0618 58 H 6.2847 1.2549 9.4329 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 21 1 3 2 22 1 4 3 7 1 5 3 9 am 6 3 13 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 29 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 32 1 21 8 33 1 22 10 14 ar 23 10 16 ar 24 11 15 ar 25 11 17 ar 26 12 34 1 27 12 35 1 28 13 20 1 29 13 36 1 30 13 37 1 31 14 23 ar 32 14 38 1 33 15 24 ar 34 15 39 1 35 16 25 ar 36 16 40 1 37 17 26 ar 38 17 41 1 39 18 21 1 40 18 42 1 41 18 43 1 42 19 22 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 27 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 57 1 61 28 58 1 @MOLECULE DOXAPRAM 58 61 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 7.6019 -1.6247 5.2875 O.2 1 LIG1 -0.2743 2 O -1.0111 0.9630 1.6788 O.3 1 LIG1 -0.3772 3 N 6.5451 -2.2246 3.3584 N.am 1 LIG1 -0.3004 4 N 1.6530 -0.0185 2.0713 N.3 1 LIG1 -0.2980 5 C 5.5012 -0.1680 2.7425 C.3 1 LIG1 -0.0020 6 C 6.5042 0.0859 3.9309 C.3 1 LIG1 0.1010 7 C 5.7763 -1.6195 2.2897 C.3 1 LIG1 0.0191 8 C 3.9905 0.0314 3.0471 C.3 1 LIG1 -0.0344 9 C 6.9393 -1.3468 4.2860 C.2 1 LIG1 0.2308 10 C 7.8227 0.7922 3.5161 C.ar 1 LIG1 -0.0278 11 C 5.8096 0.8134 5.1141 C.ar 1 LIG1 -0.0278 12 C 3.0895 -0.0311 1.7962 C.3 1 LIG1 -0.0006 13 C 6.8207 -3.6593 3.3552 C.3 1 LIG1 0.0119 14 C 8.6563 1.3751 4.5054 C.ar 1 LIG1 -0.0572 15 C 5.2197 0.1245 6.2069 C.ar 1 LIG1 -0.0572 16 C 8.2789 0.8170 2.1724 C.ar 1 LIG1 -0.0572 17 C 5.6905 2.2252 5.0778 C.ar 1 LIG1 -0.0572 18 C 0.8875 -0.2945 0.8593 C.3 1 LIG1 0.0224 19 C 1.1957 1.2477 2.6423 C.3 1 LIG1 0.0224 20 C 8.2647 -3.9553 2.9268 C.3 1 LIG1 -0.0493 21 C -0.6289 -0.2892 1.1197 C.3 1 LIG1 0.0604 22 C -0.3232 1.2527 2.8912 C.3 1 LIG1 0.0604 23 C 9.8707 1.9994 4.1636 C.ar 1 LIG1 -0.0615 24 C 4.5690 0.8277 7.2390 C.ar 1 LIG1 -0.0615 25 C 9.4941 1.4405 1.8288 C.ar 1 LIG1 -0.0615 26 C 5.0405 2.9288 6.1092 C.ar 1 LIG1 -0.0615 27 C 10.2886 2.0385 2.8223 C.ar 1 LIG1 -0.0617 28 C 4.4824 2.2303 7.1941 C.ar 1 LIG1 -0.0617 29 H 5.6925 0.5308 1.9299 H 1 LIG1 0.0333 30 H 6.3651 -1.6386 1.3719 H 1 LIG1 0.0468 31 H 4.8688 -2.1969 2.1135 H 1 LIG1 0.0468 32 H 3.6602 -0.7066 3.7796 H 1 LIG1 0.0281 33 H 3.8360 1.0097 3.4968 H 1 LIG1 0.0281 34 H 3.3432 0.7918 1.1261 H 1 LIG1 0.0427 35 H 3.3212 -0.9403 1.2427 H 1 LIG1 0.0427 36 H 6.6348 -4.0683 4.3495 H 1 LIG1 0.0462 37 H 6.1279 -4.1649 2.6817 H 1 LIG1 0.0462 38 H 8.3715 1.3434 5.5469 H 1 LIG1 0.0621 39 H 5.2428 -0.9526 6.2725 H 1 LIG1 0.0621 40 H 7.7234 0.3474 1.3768 H 1 LIG1 0.0621 41 H 6.0983 2.7814 4.2464 H 1 LIG1 0.0621 42 H 1.1227 0.4487 0.0957 H 1 LIG1 0.0449 43 H 1.1771 -1.2632 0.4505 H 1 LIG1 0.0449 44 H 1.6991 1.4420 3.5887 H 1 LIG1 0.0449 45 H 1.4541 2.0706 1.9740 H 1 LIG1 0.0449 46 H 8.4503 -5.0293 2.9087 H 1 LIG1 0.0245 47 H 8.4662 -3.5662 1.9283 H 1 LIG1 0.0245 48 H 8.9845 -3.5075 3.6127 H 1 LIG1 0.0245 49 H -0.9081 -1.0989 1.7957 H 1 LIG1 0.0572 50 H -1.1743 -0.4457 0.1890 H 1 LIG1 0.0572 51 H -0.6439 2.2275 3.2589 H 1 LIG1 0.0572 52 H -0.5911 0.5190 3.6531 H 1 LIG1 0.0572 53 H 10.4847 2.4428 4.9336 H 1 LIG1 0.0618 54 H 4.1299 0.2873 8.0646 H 1 LIG1 0.0618 55 H 9.8209 1.4522 0.7994 H 1 LIG1 0.0618 56 H 4.9664 4.0054 6.0645 H 1 LIG1 0.0618 57 H 11.2215 2.5142 2.5581 H 1 LIG1 0.0618 58 H 3.9814 2.7683 7.9854 H 1 LIG1 0.0618 @BOND 1 1 9 2 2 2 21 1 3 2 22 1 4 3 7 1 5 3 9 am 6 3 13 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 29 1 14 6 9 1 15 6 10 1 16 6 11 1 17 7 30 1 18 7 31 1 19 8 12 1 20 8 32 1 21 8 33 1 22 10 14 ar 23 10 16 ar 24 11 15 ar 25 11 17 ar 26 12 34 1 27 12 35 1 28 13 20 1 29 13 36 1 30 13 37 1 31 14 23 ar 32 14 38 1 33 15 24 ar 34 15 39 1 35 16 25 ar 36 16 40 1 37 17 26 ar 38 17 41 1 39 18 21 1 40 18 42 1 41 18 43 1 42 19 22 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 22 52 1 52 23 27 ar 53 23 53 1 54 24 28 ar 55 24 54 1 56 25 27 ar 57 25 55 1 58 26 28 ar 59 26 56 1 60 27 57 1 61 28 58 1 @MOLECULE OXAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1005 4.0492 5.3343 Cl 1 LIG1 -0.0835 2 O 0.1951 1.3031 -0.1312 O.3 1 LIG1 -0.3636 3 O -1.8902 -1.2270 -0.7169 O.2 1 LIG1 -0.2705 4 N -2.2673 0.0035 1.1146 N.am 1 LIG1 -0.2812 5 N 0.7110 -0.4871 1.3527 N.2 1 LIG1 -0.2428 6 C -0.6584 0.9334 2.7968 C.ar 1 LIG1 0.0232 7 C 0.4272 -0.0604 2.5247 C.2 1 LIG1 0.0780 8 C -1.9210 0.9252 2.1347 C.ar 1 LIG1 0.0428 9 C 1.2235 -0.6036 3.6562 C.ar 1 LIG1 0.0007 10 C 0.0263 -0.0699 0.1433 C.3 1 LIG1 0.2246 11 C -0.4250 1.9259 3.7793 C.ar 1 LIG1 -0.0324 12 C -2.9199 1.8509 2.5031 C.ar 1 LIG1 -0.0385 13 C -1.4580 -0.4800 0.1586 C.2 1 LIG1 0.2686 14 C -1.4182 2.8602 4.1255 C.ar 1 LIG1 0.0417 15 C -2.6713 2.8181 3.4922 C.ar 1 LIG1 -0.0416 16 C 0.5830 -0.9719 4.8614 C.ar 1 LIG1 -0.0526 17 C 2.6220 -0.7739 3.5328 C.ar 1 LIG1 -0.0526 18 C 1.3338 -1.4928 5.9332 C.ar 1 LIG1 -0.0611 19 C 3.3700 -1.2953 4.6064 C.ar 1 LIG1 -0.0611 20 C 2.7268 -1.6535 5.8066 C.ar 1 LIG1 -0.0617 21 H 0.4863 -0.6158 -0.6814 H 1 LIG1 0.0952 22 H -3.2486 -0.2115 1.0177 H 1 LIG1 0.1550 23 H 0.5269 1.9737 4.2888 H 1 LIG1 0.0639 24 H -3.8830 1.8333 2.0137 H 1 LIG1 0.0637 25 H -3.4394 3.5291 3.7590 H 1 LIG1 0.0633 26 H -0.4861 -0.8604 4.9722 H 1 LIG1 0.0624 27 H 3.1304 -0.5022 2.6188 H 1 LIG1 0.0624 28 H 0.8401 -1.7711 6.8527 H 1 LIG1 0.0618 29 H 4.4384 -1.4206 4.5087 H 1 LIG1 0.0618 30 H 3.3015 -2.0535 6.6290 H 1 LIG1 0.0618 31 H 1.1222 1.4817 -0.1665 H 1 LIG1 0.2125 @BOND 1 1 14 1 2 2 31 1 3 2 10 1 4 3 13 2 5 4 8 1 6 4 13 am 7 4 22 1 8 5 7 2 9 5 10 1 10 6 7 1 11 6 8 ar 12 6 11 ar 13 7 9 1 14 8 12 ar 15 9 16 ar 16 9 17 ar 17 10 13 1 18 10 21 1 19 11 14 ar 20 11 23 1 21 12 15 ar 22 12 24 1 23 14 15 ar 24 15 25 1 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 20 ar 30 18 28 1 31 19 20 ar 32 19 29 1 33 20 30 1 @MOLECULE OXAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.8321 2.0386 6.1306 Cl 1 LIG1 -0.0835 2 O -2.0167 -1.2814 0.8799 O.3 1 LIG1 -0.3636 3 O -0.3817 0.5020 -1.4018 O.2 1 LIG1 -0.2705 4 N -0.9216 1.5437 0.5053 N.am 1 LIG1 -0.2812 5 N 0.2514 -1.0370 1.5765 N.2 1 LIG1 -0.2428 6 C -0.8162 0.7359 2.8774 C.ar 1 LIG1 0.0232 7 C 0.2216 -0.3144 2.6309 C.2 1 LIG1 0.0780 8 C -1.3168 1.6073 1.8657 C.ar 1 LIG1 0.0428 9 C 1.2882 -0.5426 3.6406 C.ar 1 LIG1 0.0007 10 C -0.7058 -0.9348 0.4915 C.3 1 LIG1 0.2246 11 C -1.3161 0.8836 4.1940 C.ar 1 LIG1 -0.0324 12 C -2.2397 2.6213 2.1978 C.ar 1 LIG1 -0.0385 13 C -0.6492 0.4368 -0.2039 C.2 1 LIG1 0.2686 14 C -2.2533 1.8831 4.5130 C.ar 1 LIG1 0.0417 15 C -2.7105 2.7593 3.5149 C.ar 1 LIG1 -0.0416 16 C 1.9202 0.5569 4.2652 C.ar 1 LIG1 -0.0526 17 C 1.6924 -1.8565 3.9723 C.ar 1 LIG1 -0.0526 18 C 2.9355 0.3439 5.2178 C.ar 1 LIG1 -0.0611 19 C 2.7083 -2.0662 4.9253 C.ar 1 LIG1 -0.0611 20 C 3.3289 -0.9669 5.5488 C.ar 1 LIG1 -0.0617 21 H -0.3985 -1.6677 -0.2556 H 1 LIG1 0.0952 22 H -0.9707 2.4059 -0.0175 H 1 LIG1 0.1550 23 H -0.9733 0.2291 4.9827 H 1 LIG1 0.0639 24 H -2.6053 3.2936 1.4350 H 1 LIG1 0.0637 25 H -3.4249 3.5327 3.7561 H 1 LIG1 0.0633 26 H 1.6339 1.5691 4.0175 H 1 LIG1 0.0624 27 H 1.2244 -2.7104 3.5035 H 1 LIG1 0.0624 28 H 3.4144 1.1871 5.6936 H 1 LIG1 0.0618 29 H 3.0116 -3.0716 5.1778 H 1 LIG1 0.0618 30 H 4.1080 -1.1290 6.2791 H 1 LIG1 0.0618 31 H -2.4100 -0.5265 1.2901 H 1 LIG1 0.2125 @BOND 1 1 14 1 2 2 31 1 3 2 10 1 4 3 13 2 5 4 8 1 6 4 13 am 7 4 22 1 8 5 7 2 9 5 10 1 10 6 7 1 11 6 8 ar 12 6 11 ar 13 7 9 1 14 8 12 ar 15 9 16 ar 16 9 17 ar 17 10 13 1 18 10 21 1 19 11 14 ar 20 11 23 1 21 12 15 ar 22 12 24 1 23 14 15 ar 24 15 25 1 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 20 ar 30 18 28 1 31 19 20 ar 32 19 29 1 33 20 30 1 @MOLECULE PROPRANOLOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6915 0.7767 0.8105 O.3 1 LIG1 -0.4888 2 O -0.2404 -2.4543 2.1531 O.3 1 LIG1 -0.3872 3 N -2.3734 -1.9697 0.0642 N.3 1 LIG1 -0.3112 4 C -0.4365 -1.2576 1.4259 C.3 1 LIG1 0.1015 5 C -0.9539 -1.6194 0.0233 C.3 1 LIG1 0.0254 6 C -2.9396 -2.4453 -1.2006 C.3 1 LIG1 0.0021 7 C 0.9049 -0.5098 1.3760 C.3 1 LIG1 0.1166 8 C -4.3739 -2.9370 -0.9659 C.3 1 LIG1 -0.0499 9 C -2.9019 -1.3637 -2.2946 C.3 1 LIG1 -0.0499 10 C 1.7740 1.6167 0.6402 C.ar 1 LIG1 0.1283 11 C 1.5457 2.8775 0.0341 C.ar 1 LIG1 0.0238 12 C 2.6224 3.7812 -0.1643 C.ar 1 LIG1 -0.0144 13 C 3.0922 1.2799 1.0416 C.ar 1 LIG1 -0.0193 14 C 0.2474 3.2534 -0.3819 C.ar 1 LIG1 -0.0505 15 C 3.9238 3.4276 0.2412 C.ar 1 LIG1 -0.0538 16 C 4.1562 2.1789 0.8428 C.ar 1 LIG1 -0.0577 17 C 2.3939 5.0354 -0.7679 C.ar 1 LIG1 -0.0539 18 C 0.0249 4.5067 -0.9841 C.ar 1 LIG1 -0.0611 19 C 1.0969 5.3975 -1.1771 C.ar 1 LIG1 -0.0612 20 H -1.1661 -0.6418 1.9543 H 1 LIG1 0.0640 21 H -0.8113 -0.7631 -0.6355 H 1 LIG1 0.0450 22 H -0.3642 -2.4361 -0.3956 H 1 LIG1 0.0450 23 H -2.3564 -3.2988 -1.5489 H 1 LIG1 0.0455 24 H -2.5182 -2.6694 0.7859 H 1 LIG1 0.1223 25 H 1.6284 -1.0770 0.7875 H 1 LIG1 0.0723 26 H 1.3007 -0.3981 2.3870 H 1 LIG1 0.0723 27 H -4.8069 -3.3361 -1.8836 H 1 LIG1 0.0245 28 H -4.4017 -3.7315 -0.2194 H 1 LIG1 0.0245 29 H -5.0192 -2.1294 -0.6180 H 1 LIG1 0.0245 30 H -3.3951 -1.7124 -3.2023 H 1 LIG1 0.0245 31 H -3.4099 -0.4544 -1.9716 H 1 LIG1 0.0245 32 H -1.8817 -1.0992 -2.5720 H 1 LIG1 0.0245 33 H 0.0316 -2.2322 3.0305 H 1 LIG1 0.2100 34 H 3.3170 0.3334 1.5086 H 1 LIG1 0.0654 35 H -0.5912 2.5865 -0.2448 H 1 LIG1 0.0625 36 H 4.7478 4.1106 0.0932 H 1 LIG1 0.0624 37 H 5.1547 1.9089 1.1538 H 1 LIG1 0.0619 38 H 3.2116 5.7250 -0.9200 H 1 LIG1 0.0624 39 H -0.9704 4.7846 -1.2984 H 1 LIG1 0.0618 40 H 0.9246 6.3584 -1.6391 H 1 LIG1 0.0618 @BOND 1 1 7 1 2 1 10 1 3 2 33 1 4 2 4 1 5 3 5 1 6 3 6 1 7 3 24 1 8 4 5 1 9 4 7 1 10 4 20 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 25 1 17 7 26 1 18 8 27 1 19 8 28 1 20 8 29 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 11 ar 25 10 13 ar 26 11 12 ar 27 11 14 ar 28 12 15 ar 29 12 17 ar 30 13 16 ar 31 13 34 1 32 14 18 ar 33 14 35 1 34 15 16 ar 35 15 36 1 36 16 37 1 37 17 19 ar 38 17 38 1 39 18 19 ar 40 18 39 1 41 19 40 1 @MOLECULE PROPRANOLOL 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7462 0.6850 0.7465 O.3 1 LIG1 -0.4888 2 O -1.2468 -0.7875 2.3915 O.3 1 LIG1 -0.3872 3 N -2.1809 -2.3126 -0.1470 N.3 1 LIG1 -0.3112 4 C -0.4610 -1.3279 1.3478 C.3 1 LIG1 0.1015 5 C -1.2117 -1.2262 0.0074 C.3 1 LIG1 0.0254 6 C -2.8511 -2.3778 -1.4483 C.3 1 LIG1 0.0021 7 C 0.8952 -0.6013 1.3352 C.3 1 LIG1 0.1166 8 C -3.7006 -3.6534 -1.5227 C.3 1 LIG1 -0.0499 9 C -3.7093 -1.1297 -1.7201 C.3 1 LIG1 -0.0499 10 C 1.8591 1.4912 0.6147 C.ar 1 LIG1 0.1283 11 C 1.6876 2.7635 0.0142 C.ar 1 LIG1 0.0238 12 C 2.7975 3.6338 -0.1470 C.ar 1 LIG1 -0.0144 13 C 3.1544 1.1087 1.0481 C.ar 1 LIG1 -0.0193 14 C 0.4135 3.1843 -0.4325 C.ar 1 LIG1 -0.0505 15 C 4.0755 3.2354 0.2902 C.ar 1 LIG1 -0.0538 16 C 4.2516 1.9748 0.8863 C.ar 1 LIG1 -0.0577 17 C 2.6254 4.8996 -0.7450 C.ar 1 LIG1 -0.0539 18 C 0.2473 4.4491 -1.0289 C.ar 1 LIG1 -0.0611 19 C 1.3520 5.3065 -1.1853 C.ar 1 LIG1 -0.0612 20 H -0.2737 -2.3754 1.5888 H 1 LIG1 0.0640 21 H -1.6894 -0.2500 -0.0772 H 1 LIG1 0.0450 22 H -0.4859 -1.2872 -0.8046 H 1 LIG1 0.0450 23 H -2.0950 -2.4451 -2.2316 H 1 LIG1 0.0455 24 H -1.7329 -3.2014 0.0513 H 1 LIG1 0.1223 25 H 1.5981 -1.1846 0.7381 H 1 LIG1 0.0723 26 H 1.2985 -0.5289 2.3467 H 1 LIG1 0.0723 27 H -4.1798 -3.7493 -2.4974 H 1 LIG1 0.0245 28 H -3.0901 -4.5440 -1.3699 H 1 LIG1 0.0245 29 H -4.4856 -3.6528 -0.7654 H 1 LIG1 0.0245 30 H -4.2582 -1.2324 -2.6565 H 1 LIG1 0.0245 31 H -4.4390 -0.9693 -0.9257 H 1 LIG1 0.0245 32 H -3.1030 -0.2285 -1.8073 H 1 LIG1 0.0245 33 H -0.7798 -0.8908 3.2063 H 1 LIG1 0.2100 34 H 3.3365 0.1510 1.5107 H 1 LIG1 0.0654 35 H -0.4494 2.5437 -0.3230 H 1 LIG1 0.0625 36 H 4.9245 3.8928 0.1707 H 1 LIG1 0.0624 37 H 5.2322 1.6702 1.2212 H 1 LIG1 0.0619 38 H 3.4683 5.5639 -0.8688 H 1 LIG1 0.0624 39 H -0.7299 4.7614 -1.3667 H 1 LIG1 0.0618 40 H 1.2229 6.2763 -1.6429 H 1 LIG1 0.0618 @BOND 1 1 7 1 2 1 10 1 3 2 33 1 4 2 4 1 5 3 5 1 6 3 6 1 7 3 24 1 8 4 5 1 9 4 7 1 10 4 20 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 9 1 15 6 23 1 16 7 25 1 17 7 26 1 18 8 27 1 19 8 28 1 20 8 29 1 21 9 30 1 22 9 31 1 23 9 32 1 24 10 11 ar 25 10 13 ar 26 11 12 ar 27 11 14 ar 28 12 15 ar 29 12 17 ar 30 13 16 ar 31 13 34 1 32 14 18 ar 33 14 35 1 34 15 16 ar 35 15 36 1 36 16 37 1 37 17 19 ar 38 17 38 1 39 18 19 ar 40 18 39 1 41 19 40 1 @MOLECULE TRIMIPRAMINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3601 1.1934 -0.9580 N.pl3 1 LIG1 -0.2993 2 C 1.6836 1.6492 -0.9429 C.ar 1 LIG1 0.0372 3 C -0.0124 -0.1174 -0.6176 C.ar 1 LIG1 0.0372 4 C -0.6014 2.2270 -0.5524 C.3 1 LIG1 0.0210 5 H -2.3235 1.5408 -1.6480 H 1 LIG1 0.0326 6 C 2.4165 1.6987 0.2623 C.ar 1 LIG1 -0.0257 7 C 0.4581 -0.8049 0.5420 C.ar 1 LIG1 -0.0257 8 C -1.7605 2.4677 -1.5465 C.3 1 LIG1 -0.0150 9 C 1.4292 -0.2442 1.5867 C.3 1 LIG1 -0.0219 10 C 1.7776 1.2517 1.5625 C.3 1 LIG1 -0.0219 11 C -2.7243 3.5188 -0.9531 C.3 1 LIG1 0.0023 12 N -4.0000 3.5498 -1.6717 N.3 1 LIG1 -0.3080 13 C 2.2828 2.0826 -2.1443 C.ar 1 LIG1 -0.0401 14 C -0.8933 -0.7823 -1.5009 C.ar 1 LIG1 -0.0401 15 C 3.7469 2.1702 0.2556 C.ar 1 LIG1 -0.0568 16 C 0.0147 -2.1263 0.7768 C.ar 1 LIG1 -0.0568 17 C -1.2396 2.8740 -2.9377 C.3 1 LIG1 -0.0598 18 C -5.1169 3.5338 -0.7359 C.3 1 LIG1 -0.0130 19 C -4.1018 4.7543 -2.4878 C.3 1 LIG1 -0.0130 20 C -1.3246 -2.0961 -1.2495 C.ar 1 LIG1 -0.0600 21 C 3.6095 2.5533 -2.1474 C.ar 1 LIG1 -0.0600 22 C -0.8710 -2.7696 -0.1051 C.ar 1 LIG1 -0.0614 23 C 4.3424 2.5960 -0.9468 C.ar 1 LIG1 -0.0614 24 H -1.0190 1.9463 0.4157 H 1 LIG1 0.0471 25 H -0.0843 3.1737 -0.3845 H 1 LIG1 0.0471 26 H 1.0243 -0.4781 2.5721 H 1 LIG1 0.0317 27 H 2.3545 -0.8155 1.5024 H 1 LIG1 0.0317 28 H 2.4563 1.4688 2.3880 H 1 LIG1 0.0317 29 H 0.8878 1.8504 1.7538 H 1 LIG1 0.0317 30 H -2.9069 3.2481 0.0883 H 1 LIG1 0.0429 31 H -2.2571 4.5046 -0.9202 H 1 LIG1 0.0429 32 H 1.7290 2.0505 -3.0705 H 1 LIG1 0.0636 33 H -1.2373 -0.2866 -2.3964 H 1 LIG1 0.0636 34 H 4.3164 2.2093 1.1726 H 1 LIG1 0.0621 35 H 0.3610 -2.6611 1.6493 H 1 LIG1 0.0621 36 H -0.6831 3.8106 -2.8969 H 1 LIG1 0.0233 37 H -0.5826 2.1107 -3.3528 H 1 LIG1 0.0233 38 H -2.0555 2.9943 -3.6492 H 1 LIG1 0.0233 39 H -6.0670 3.5513 -1.2711 H 1 LIG1 0.0391 40 H -5.0965 2.6257 -0.1323 H 1 LIG1 0.0391 41 H -5.0861 4.3930 -0.0639 H 1 LIG1 0.0391 42 H -5.0323 4.7517 -3.0566 H 1 LIG1 0.0391 43 H -4.0842 5.6539 -1.8706 H 1 LIG1 0.0391 44 H -3.2811 4.8213 -3.2011 H 1 LIG1 0.0391 45 H -1.9980 -2.5865 -1.9369 H 1 LIG1 0.0618 46 H 4.0643 2.8807 -3.0707 H 1 LIG1 0.0618 47 H -1.1961 -3.7802 0.0940 H 1 LIG1 0.0618 48 H 5.3606 2.9566 -0.9477 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 6 ar 5 2 13 ar 6 3 7 ar 7 3 14 ar 8 4 8 1 9 4 24 1 10 4 25 1 11 5 8 1 12 6 10 1 13 6 15 ar 14 7 9 1 15 7 16 ar 16 8 11 1 17 8 17 1 18 9 10 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 18 1 27 12 19 1 28 13 21 ar 29 13 32 1 30 14 20 ar 31 14 33 1 32 15 23 ar 33 15 34 1 34 16 22 ar 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 22 ar 46 20 45 1 47 21 23 ar 48 21 46 1 49 22 47 1 50 23 48 1 @MOLECULE TRIMIPRAMINE 48 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1580 1.0243 -0.8746 N.pl3 1 LIG1 -0.2993 2 C 1.3037 1.8317 -0.8575 C.ar 1 LIG1 0.0372 3 C 0.1439 -0.3615 -0.6331 C.ar 1 LIG1 0.0372 4 C -1.0843 1.7126 -0.4995 C.3 1 LIG1 0.0210 5 H -0.8467 3.4203 -1.7753 H 1 LIG1 0.0326 6 C 2.0767 1.9681 0.3147 C.ar 1 LIG1 -0.0257 7 C 0.9142 -1.0099 0.3798 C.ar 1 LIG1 -0.0257 8 C -1.6293 2.6962 -1.5607 C.3 1 LIG1 -0.0150 9 C 1.8379 -0.3135 1.3828 C.3 1 LIG1 -0.0219 10 C 1.7013 1.2034 1.5663 C.3 1 LIG1 -0.0219 11 C -2.8473 3.4500 -0.9794 C.3 1 LIG1 0.0023 12 N -3.3217 4.5401 -1.8337 N.3 1 LIG1 -0.3080 13 C 1.6861 2.5243 -2.0267 C.ar 1 LIG1 -0.0401 14 C -0.7000 -1.1438 -1.4560 C.ar 1 LIG1 -0.0401 15 C 3.2165 2.8009 0.3141 C.ar 1 LIG1 -0.0568 16 C 0.8272 -2.4147 0.5106 C.ar 1 LIG1 -0.0568 17 C -1.9998 1.9765 -2.8708 C.3 1 LIG1 -0.0598 18 C -4.6351 4.9694 -1.3719 C.3 1 LIG1 -0.0130 19 C -2.4226 5.6885 -1.7889 C.3 1 LIG1 -0.0130 20 C -0.7783 -2.5391 -1.3071 C.ar 1 LIG1 -0.0600 21 C 2.8227 3.3547 -2.0254 C.ar 1 LIG1 -0.0600 22 C -0.0088 -3.1775 -0.3228 C.ar 1 LIG1 -0.0614 23 C 3.5875 3.4950 -0.8529 C.ar 1 LIG1 -0.0614 24 H -1.8620 0.9875 -0.2543 H 1 LIG1 0.0471 25 H -0.9008 2.2614 0.4246 H 1 LIG1 0.0471 26 H 1.6763 -0.7799 2.3555 H 1 LIG1 0.0317 27 H 2.8665 -0.5485 1.1064 H 1 LIG1 0.0317 28 H 2.3463 1.5217 2.3860 H 1 LIG1 0.0317 29 H 0.6867 1.4604 1.8698 H 1 LIG1 0.0317 30 H -3.6545 2.7296 -0.8375 H 1 LIG1 0.0429 31 H -2.6136 3.8451 0.0108 H 1 LIG1 0.0429 32 H 1.1057 2.4212 -2.9316 H 1 LIG1 0.0636 33 H -1.2927 -0.6737 -2.2255 H 1 LIG1 0.0636 34 H 3.8148 2.9075 1.2070 H 1 LIG1 0.0621 35 H 1.4072 -2.9203 1.2689 H 1 LIG1 0.0621 36 H -2.7821 1.2350 -2.7074 H 1 LIG1 0.0233 37 H -2.3615 2.6796 -3.6211 H 1 LIG1 0.0233 38 H -1.1392 1.4660 -3.3026 H 1 LIG1 0.0233 39 H -5.0194 5.7739 -1.9999 H 1 LIG1 0.0391 40 H -5.3484 4.1460 -1.4221 H 1 LIG1 0.0391 41 H -4.5983 5.3274 -0.3418 H 1 LIG1 0.0391 42 H -2.2898 6.0513 -0.7687 H 1 LIG1 0.0391 43 H -1.4421 5.4462 -2.1964 H 1 LIG1 0.0391 44 H -2.8220 6.5068 -2.3892 H 1 LIG1 0.0391 45 H -1.4252 -3.1175 -1.9502 H 1 LIG1 0.0618 46 H 3.1070 3.8829 -2.9235 H 1 LIG1 0.0618 47 H -0.0618 -4.2497 -0.2034 H 1 LIG1 0.0618 48 H 4.4608 4.1305 -0.8496 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 6 ar 5 2 13 ar 6 3 7 ar 7 3 14 ar 8 4 8 1 9 4 24 1 10 4 25 1 11 5 8 1 12 6 10 1 13 6 15 ar 14 7 9 1 15 7 16 ar 16 8 11 1 17 8 17 1 18 9 10 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 18 1 27 12 19 1 28 13 21 ar 29 13 32 1 30 14 20 ar 31 14 33 1 32 15 23 ar 33 15 34 1 34 16 22 ar 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 22 ar 46 20 45 1 47 21 23 ar 48 21 46 1 49 22 47 1 50 23 48 1 @MOLECULE KETAMINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.2651 -1.0662 -1.2644 Cl 1 LIG1 -0.0832 2 O 1.9434 1.8520 -0.9742 O.2 1 LIG1 -0.2951 3 N -0.6690 0.5941 0.7198 N.3 1 LIG1 -0.3039 4 C 0.5034 0.1120 -0.0348 C.3 1 LIG1 0.1045 5 C -0.0577 -1.1820 -0.7046 C.3 1 LIG1 -0.0235 6 C -1.0140 -0.9338 -1.8870 C.3 1 LIG1 -0.0503 7 C -0.3742 -0.0202 -2.9384 C.3 1 LIG1 -0.0462 8 C 0.9489 1.1402 -1.1158 C.2 1 LIG1 0.1577 9 C 0.0388 1.3277 -2.3322 C.3 1 LIG1 0.0080 10 C 1.6874 -0.2784 0.9038 C.ar 1 LIG1 -0.0019 11 C 2.9280 -0.8020 0.4152 C.ar 1 LIG1 0.0463 12 C 1.5508 -0.1499 2.3141 C.ar 1 LIG1 -0.0550 13 C -0.7058 2.0016 1.1097 C.3 1 LIG1 -0.0146 14 C 3.9633 -1.1437 1.3092 C.ar 1 LIG1 -0.0431 15 C 2.5902 -0.4949 3.1965 C.ar 1 LIG1 -0.0613 16 C 3.8022 -0.9900 2.6948 C.ar 1 LIG1 -0.0604 17 H 0.7512 -1.8032 -1.0812 H 1 LIG1 0.0291 18 H -0.5535 -1.8100 0.0380 H 1 LIG1 0.0291 19 H -1.2890 -1.8854 -2.3431 H 1 LIG1 0.0266 20 H -1.9431 -0.4873 -1.5312 H 1 LIG1 0.0266 21 H 0.4971 -0.5114 -3.3746 H 1 LIG1 0.0269 22 H -1.0747 0.1462 -3.7571 H 1 LIG1 0.0269 23 H 0.5531 1.9335 -3.0786 H 1 LIG1 0.0342 24 H -0.8451 1.8854 -2.0234 H 1 LIG1 0.0342 25 H -1.5284 0.3060 0.2744 H 1 LIG1 0.1228 26 H 0.6415 0.2155 2.7645 H 1 LIG1 0.0621 27 H -1.5062 2.1546 1.8334 H 1 LIG1 0.0388 28 H 0.2294 2.3149 1.5749 H 1 LIG1 0.0388 29 H -0.9081 2.6530 0.2593 H 1 LIG1 0.0388 30 H 4.8949 -1.5333 0.9255 H 1 LIG1 0.0632 31 H 2.4537 -0.3806 4.2619 H 1 LIG1 0.0618 32 H 4.6026 -1.2566 3.3691 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 2 8 2 3 3 13 1 4 3 25 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 10 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 9 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 23 1 20 9 24 1 21 10 11 ar 22 10 12 ar 23 11 14 ar 24 12 15 ar 25 12 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 16 ar 32 15 31 1 33 16 32 1 @MOLECULE KETAMINE 32 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.8493 1.7310 0.0335 Cl 1 LIG1 -0.0832 2 O -1.0380 -0.1767 0.9617 O.2 1 LIG1 -0.2951 3 N 1.0348 1.7518 -0.7419 N.3 1 LIG1 -0.3039 4 C 0.9122 0.3151 -0.4534 C.3 1 LIG1 0.1045 5 C 1.3677 -0.3915 -1.7638 C.3 1 LIG1 -0.0235 6 C 0.3936 -0.2706 -2.9498 C.3 1 LIG1 -0.0503 7 C -1.0049 -0.7629 -2.5673 C.3 1 LIG1 -0.0462 8 C -0.5874 -0.0271 -0.1745 C.2 1 LIG1 0.1577 9 C -1.5529 0.0110 -1.3625 C.3 1 LIG1 0.0080 10 C 1.8929 -0.1789 0.6631 C.ar 1 LIG1 -0.0019 11 C 3.1689 0.4173 0.9357 C.ar 1 LIG1 0.0463 12 C 1.5820 -1.3664 1.3843 C.ar 1 LIG1 -0.0550 13 C 0.5054 2.6577 0.2750 C.3 1 LIG1 -0.0146 14 C 3.9967 -0.0945 1.9565 C.ar 1 LIG1 -0.0431 15 C 2.4173 -1.8734 2.3951 C.ar 1 LIG1 -0.0613 16 C 3.6220 -1.2253 2.6972 C.ar 1 LIG1 -0.0604 17 H 2.3514 -0.0298 -2.0679 H 1 LIG1 0.0291 18 H 1.5045 -1.4555 -1.5628 H 1 LIG1 0.0291 19 H 0.3403 0.7665 -3.2835 H 1 LIG1 0.0266 20 H 0.7696 -0.8458 -3.7963 H 1 LIG1 0.0266 21 H -1.6809 -0.6484 -3.4150 H 1 LIG1 0.0269 22 H -0.9742 -1.8294 -2.3397 H 1 LIG1 0.0269 23 H -1.7209 1.0534 -1.6336 H 1 LIG1 0.0342 24 H -2.5169 -0.3986 -1.0597 H 1 LIG1 0.0342 25 H 2.0182 1.9573 -0.8559 H 1 LIG1 0.1228 26 H 0.6861 -1.9296 1.1737 H 1 LIG1 0.0621 27 H 0.7812 3.6808 0.0202 H 1 LIG1 0.0388 28 H -0.5824 2.6251 0.3372 H 1 LIG1 0.0388 29 H 0.9200 2.4378 1.2593 H 1 LIG1 0.0388 30 H 4.9481 0.3752 2.1591 H 1 LIG1 0.0632 31 H 2.1345 -2.7667 2.9325 H 1 LIG1 0.0618 32 H 4.2702 -1.6107 3.4704 H 1 LIG1 0.0618 @BOND 1 1 11 1 2 2 8 2 3 3 13 1 4 3 25 1 5 3 4 1 6 4 5 1 7 4 8 1 8 4 10 1 9 5 6 1 10 5 17 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 9 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 23 1 20 9 24 1 21 10 11 ar 22 10 12 ar 23 11 14 ar 24 12 15 ar 25 12 26 1 26 13 27 1 27 13 28 1 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 16 ar 32 15 31 1 33 16 32 1 @MOLECULE PEMOLINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1732 1.6397 0.0532 O.2 1 LIG1 -0.4497 2 O 1.8986 -1.3538 0.2079 O.2 1 LIG1 -0.2691 3 N 2.3260 0.9458 0.2138 N.am 1 LIG1 -0.1284 4 N 1.7722 3.2812 0.1458 N.pl3 1 LIG1 -0.3151 5 C 0.0757 0.2351 0.0777 C.3 1 LIG1 0.2051 6 C -0.5892 -0.3507 -1.1624 C.ar 1 LIG1 0.0018 7 C 1.5392 -0.1776 0.1729 C.2 1 LIG1 0.2856 8 C -1.2784 -1.5793 -1.0714 C.ar 1 LIG1 -0.0546 9 C -0.5081 0.3076 -2.4100 C.ar 1 LIG1 -0.0546 10 C 1.4984 1.9301 0.1445 C.2 1 LIG1 0.2724 11 C -1.8871 -2.1396 -2.2113 C.ar 1 LIG1 -0.0614 12 C -1.1169 -0.2530 -3.5497 C.ar 1 LIG1 -0.0614 13 C -1.8074 -1.4761 -3.4506 C.ar 1 LIG1 -0.0617 14 H -0.4562 -0.0754 0.9784 H 1 LIG1 0.0885 15 H -1.3403 -2.0969 -0.1252 H 1 LIG1 0.0622 16 H 0.0231 1.2438 -2.4998 H 1 LIG1 0.0622 17 H -2.4138 -3.0795 -2.1350 H 1 LIG1 0.0618 18 H -1.0526 0.2550 -4.5006 H 1 LIG1 0.0618 19 H -2.2735 -1.9060 -4.3249 H 1 LIG1 0.0618 20 H 2.7070 3.6577 0.2067 H 1 LIG1 0.1464 21 H 1.0588 3.9933 0.0883 H 1 LIG1 0.1464 @BOND 1 1 5 1 2 1 10 1 3 2 7 2 4 3 7 1 5 3 10 2 6 4 10 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 14 1 12 6 8 ar 13 6 9 ar 14 8 11 ar 15 8 15 1 16 9 12 ar 17 9 16 1 18 11 13 ar 19 11 17 1 20 12 13 ar 21 12 18 1 22 13 19 1 @MOLECULE PEMOLINE 21 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6816 1.8839 -0.6188 O.2 1 LIG1 -0.4497 2 O 2.4535 -1.0852 -0.6980 O.2 1 LIG1 -0.2691 3 N 1.9327 0.6337 0.8002 N.am 1 LIG1 -0.1284 4 N 0.9270 2.6944 1.5126 N.pl3 1 LIG1 -0.3151 5 C 1.0922 0.7892 -1.4036 C.3 1 LIG1 0.2051 6 C -0.0667 -0.0271 -1.9637 C.ar 1 LIG1 0.0018 7 C 1.9128 -0.0193 -0.4064 C.2 1 LIG1 0.2856 8 C -1.3011 -0.1006 -1.2799 C.ar 1 LIG1 -0.0546 9 C 0.0992 -0.7389 -3.1714 C.ar 1 LIG1 -0.0546 10 C 1.2254 1.6934 0.6129 C.2 1 LIG1 0.2724 11 C -2.3584 -0.8697 -1.8037 C.ar 1 LIG1 -0.0614 12 C -0.9584 -1.5079 -3.6948 C.ar 1 LIG1 -0.0614 13 C -2.1878 -1.5727 -3.0116 C.ar 1 LIG1 -0.0617 14 H 1.7347 1.1433 -2.2113 H 1 LIG1 0.0885 15 H -1.4424 0.4301 -0.3498 H 1 LIG1 0.0622 16 H 1.0407 -0.6980 -3.6993 H 1 LIG1 0.0622 17 H -3.3001 -0.9214 -1.2773 H 1 LIG1 0.0618 18 H -0.8256 -2.0494 -4.6198 H 1 LIG1 0.0618 19 H -2.9986 -2.1629 -3.4126 H 1 LIG1 0.0618 20 H 1.2551 2.6978 2.4674 H 1 LIG1 0.1464 21 H 0.3611 3.4982 1.2829 H 1 LIG1 0.1464 @BOND 1 1 5 1 2 1 10 1 3 2 7 2 4 3 7 1 5 3 10 2 6 4 10 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 14 1 12 6 8 ar 13 6 9 ar 14 8 11 ar 15 8 15 1 16 9 12 ar 17 9 16 1 18 11 13 ar 19 11 17 1 20 12 13 ar 21 12 18 1 22 13 19 1 @MOLECULE MITOTANE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6370 2.8599 1.9709 Cl 1 LIG1 -0.1036 2 CL -1.8533 3.2579 -0.6440 Cl 1 LIG1 -0.1036 3 CL 2.5289 1.9132 1.8013 Cl 1 LIG1 -0.0832 4 CL 1.9578 -4.0277 1.8742 Cl 1 LIG1 -0.0835 5 C 0.1064 1.3639 -0.2745 C.3 1 LIG1 0.0405 6 C 0.5502 0.0136 0.3005 C.ar 1 LIG1 -0.0373 7 C 1.2637 2.3097 -0.6400 C.ar 1 LIG1 -0.0191 8 C -1.0860 2.0638 0.4374 C.3 1 LIG1 0.1186 9 C 1.4397 -0.7842 -0.4546 C.ar 1 LIG1 -0.0565 10 C 0.0951 -0.4706 1.5507 C.ar 1 LIG1 -0.0565 11 C 2.3605 2.5990 0.2222 C.ar 1 LIG1 0.0448 12 C 1.2351 2.9146 -1.9191 C.ar 1 LIG1 -0.0565 13 C 1.8764 -2.0319 0.0301 C.ar 1 LIG1 -0.0431 14 C 0.5318 -1.7186 2.0359 C.ar 1 LIG1 -0.0431 15 C 3.3776 3.4778 -0.2035 C.ar 1 LIG1 -0.0431 16 C 2.2543 3.7903 -2.3355 C.ar 1 LIG1 -0.0614 17 C 1.4232 -2.4998 1.2773 C.ar 1 LIG1 0.0410 18 C 3.3280 4.0740 -1.4756 C.ar 1 LIG1 -0.0604 19 H -0.3148 1.0497 -1.2310 H 1 LIG1 0.0424 20 H -1.8667 1.3383 0.6669 H 1 LIG1 0.0643 21 H 1.7960 -0.4365 -1.4135 H 1 LIG1 0.0621 22 H -0.5851 0.1025 2.1607 H 1 LIG1 0.0621 23 H 0.4184 2.7122 -2.5966 H 1 LIG1 0.0621 24 H 2.5594 -2.6287 -0.5563 H 1 LIG1 0.0632 25 H 0.1816 -2.0753 2.9934 H 1 LIG1 0.0632 26 H 4.2071 3.6959 0.4531 H 1 LIG1 0.0632 27 H 2.2111 4.2439 -3.3148 H 1 LIG1 0.0618 28 H 4.1129 4.7455 -1.7910 H 1 LIG1 0.0618 @BOND 1 1 8 1 2 2 8 1 3 3 11 1 4 4 17 1 5 5 6 1 6 5 7 1 7 5 8 1 8 5 19 1 9 6 9 ar 10 6 10 ar 11 7 11 ar 12 7 12 ar 13 8 20 1 14 9 13 ar 15 9 21 1 16 10 14 ar 17 10 22 1 18 11 15 ar 19 12 16 ar 20 12 23 1 21 13 17 ar 22 13 24 1 23 14 17 ar 24 14 25 1 25 15 18 ar 26 15 26 1 27 16 18 ar 28 16 27 1 29 18 28 1 @MOLECULE MITOTANE 28 29 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.0820 3.8687 1.8260 Cl 1 LIG1 -0.1036 2 CL -1.7171 2.4938 -0.6603 Cl 1 LIG1 -0.1036 3 CL 0.9518 1.2774 -2.1915 Cl 1 LIG1 -0.0832 4 CL 1.1529 -4.2457 0.0632 Cl 1 LIG1 -0.0835 5 C 0.4272 1.7347 0.9701 C.3 1 LIG1 0.0405 6 C 0.5707 0.2273 0.7289 C.ar 1 LIG1 -0.0373 7 C 1.4415 2.6000 0.2021 C.ar 1 LIG1 -0.0191 8 C -1.0204 2.3030 0.9722 C.3 1 LIG1 0.1186 9 C -0.5024 -0.5796 0.2795 C.ar 1 LIG1 -0.0565 10 C 1.8217 -0.3819 0.9774 C.ar 1 LIG1 -0.0565 11 C 1.7226 2.4564 -1.1874 C.ar 1 LIG1 0.0448 12 C 2.1437 3.5883 0.9323 C.ar 1 LIG1 -0.0565 13 C -0.3206 -1.9609 0.0733 C.ar 1 LIG1 -0.0431 14 C 2.0038 -1.7627 0.7715 C.ar 1 LIG1 -0.0431 15 C 2.6734 3.2957 -1.8035 C.ar 1 LIG1 -0.0431 16 C 3.0906 4.4213 0.3093 C.ar 1 LIG1 -0.0614 17 C 0.9321 -2.5536 0.3177 C.ar 1 LIG1 0.0410 18 C 3.3559 4.2760 -1.0623 C.ar 1 LIG1 -0.0604 19 H 0.7313 1.8037 2.0159 H 1 LIG1 0.0424 20 H -1.6838 1.6429 1.5312 H 1 LIG1 0.0643 21 H -1.4750 -0.1591 0.0785 H 1 LIG1 0.0621 22 H 2.6530 0.2139 1.3255 H 1 LIG1 0.0621 23 H 1.9549 3.7190 1.9879 H 1 LIG1 0.0621 24 H -1.1454 -2.5655 -0.2745 H 1 LIG1 0.0632 25 H 2.9666 -2.2136 0.9619 H 1 LIG1 0.0632 26 H 2.8832 3.1850 -2.8573 H 1 LIG1 0.0632 27 H 3.6128 5.1716 0.8847 H 1 LIG1 0.0618 28 H 4.0823 4.9132 -1.5450 H 1 LIG1 0.0618 @BOND 1 1 8 1 2 2 8 1 3 3 11 1 4 4 17 1 5 5 6 1 6 5 7 1 7 5 8 1 8 5 19 1 9 6 9 ar 10 6 10 ar 11 7 11 ar 12 7 12 ar 13 8 20 1 14 9 13 ar 15 9 21 1 16 10 14 ar 17 10 22 1 18 11 15 ar 19 12 16 ar 20 12 23 1 21 13 17 ar 22 13 24 1 23 14 17 ar 24 14 25 1 25 15 18 ar 26 15 26 1 27 16 18 ar 28 16 27 1 29 18 28 1 @MOLECULE BUPIVACAINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5252 0.9378 0.8394 C.2 1 LIG1 0.2345 2 N -0.3270 0.4189 -0.0625 N.am 1 LIG1 -0.2837 3 C -1.5498 -0.2387 0.2323 C.ar 1 LIG1 0.0393 4 N 1.5315 2.5714 -0.8539 N.3 1 LIG1 -0.2915 5 C 1.7857 1.6239 0.2796 C.3 1 LIG1 0.0875 6 O 0.3507 0.8779 2.0564 O.2 1 LIG1 -0.2737 7 C -1.5763 -1.4931 0.9015 C.ar 1 LIG1 -0.0290 8 C -2.7626 0.3468 -0.2112 C.ar 1 LIG1 -0.0290 9 H 2.2236 2.1953 1.1009 H 1 LIG1 0.0559 10 C 0.5939 3.6543 -0.5081 C.3 1 LIG1 -0.0004 11 C 2.8015 3.1542 -1.3180 C.3 1 LIG1 -0.0004 12 C -4.0170 -1.5178 0.7468 C.ar 1 LIG1 -0.0611 13 C 2.7905 0.5160 -0.1193 C.3 1 LIG1 -0.0288 14 C -3.9900 -0.2937 0.0561 C.ar 1 LIG1 -0.0571 15 C -2.8146 -2.1158 1.1630 C.ar 1 LIG1 -0.0571 16 C -2.7697 1.6695 -0.9582 C.3 1 LIG1 -0.0379 17 C -0.3043 -2.2086 1.3292 C.3 1 LIG1 -0.0379 18 C -0.0443 4.2868 -1.7605 C.3 1 LIG1 -0.0404 19 C -1.1345 5.3096 -1.4081 C.3 1 LIG1 -0.0548 20 C 3.7824 2.0692 -1.7884 C.3 1 LIG1 -0.0401 21 C 4.0996 1.1023 -0.6486 C.3 1 LIG1 -0.0500 22 C -1.7914 5.9208 -2.6506 C.3 1 LIG1 -0.0652 23 H -0.1463 0.6344 -1.0323 H 1 LIG1 0.1549 24 H -0.2292 3.2898 0.1028 H 1 LIG1 0.0427 25 H 1.0903 4.4118 0.1007 H 1 LIG1 0.0427 26 H 2.6360 3.8329 -2.1528 H 1 LIG1 0.0427 27 H 3.2587 3.7451 -0.5222 H 1 LIG1 0.0427 28 H -4.9602 -2.0035 0.9490 H 1 LIG1 0.0618 29 H 3.0043 -0.1283 0.7350 H 1 LIG1 0.0285 30 H 2.3550 -0.1270 -0.8862 H 1 LIG1 0.0285 31 H -4.9192 0.1522 -0.2674 H 1 LIG1 0.0621 32 H -2.8469 -3.0647 1.6783 H 1 LIG1 0.0621 33 H -2.0889 1.6381 -1.8091 H 1 LIG1 0.0278 34 H -3.7638 1.9091 -1.3362 H 1 LIG1 0.0278 35 H -2.4600 2.4753 -0.2934 H 1 LIG1 0.0278 36 H -0.4831 -3.2752 1.4675 H 1 LIG1 0.0278 37 H 0.4797 -2.1037 0.5790 H 1 LIG1 0.0278 38 H 0.0603 -1.8048 2.2735 H 1 LIG1 0.0278 39 H 0.7065 4.7838 -2.3731 H 1 LIG1 0.0277 40 H -0.4770 3.5008 -2.3807 H 1 LIG1 0.0277 41 H -1.9026 4.8358 -0.7963 H 1 LIG1 0.0263 42 H -0.7047 6.1061 -0.7997 H 1 LIG1 0.0263 43 H 3.3576 1.5258 -2.6336 H 1 LIG1 0.0278 44 H 4.7026 2.5311 -2.1472 H 1 LIG1 0.0278 45 H 4.6246 1.6262 0.1512 H 1 LIG1 0.0266 46 H 4.7608 0.3074 -0.9948 H 1 LIG1 0.0266 47 H -2.5585 6.6424 -2.3690 H 1 LIG1 0.0230 48 H -1.0585 6.4391 -3.2695 H 1 LIG1 0.0230 49 H -2.2657 5.1533 -3.2628 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 23 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 15 ar 14 7 17 1 15 8 14 ar 16 8 16 1 17 10 18 1 18 10 24 1 19 10 25 1 20 11 20 1 21 11 26 1 22 11 27 1 23 12 14 ar 24 12 15 ar 25 12 28 1 26 13 21 1 27 13 29 1 28 13 30 1 29 14 31 1 30 15 32 1 31 16 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 17 38 1 37 18 19 1 38 18 39 1 39 18 40 1 40 19 22 1 41 19 41 1 42 19 42 1 43 20 21 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @MOLECULE BUPIVACAINE 49 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2272 0.9095 0.1353 C.2 1 LIG1 0.2345 2 N -0.5473 -0.0632 -0.3739 N.am 1 LIG1 -0.2837 3 C -1.6804 -0.6224 0.2700 C.ar 1 LIG1 0.0393 4 N 1.5376 2.7623 -1.0421 N.3 1 LIG1 -0.2915 5 C 1.4637 1.3061 -0.6942 C.3 1 LIG1 0.0875 6 O -0.0161 1.4865 1.1962 O.2 1 LIG1 -0.2737 7 C -1.6025 -1.9502 0.7593 C.ar 1 LIG1 -0.0290 8 C -2.8968 0.1028 0.3822 C.ar 1 LIG1 -0.0290 9 H 1.4225 0.7435 -1.6296 H 1 LIG1 0.0559 10 C 0.3359 3.2545 -1.7389 C.3 1 LIG1 -0.0004 11 C 2.7402 3.0170 -1.8523 C.3 1 LIG1 -0.0004 12 C -3.9184 -1.8038 1.5230 C.ar 1 LIG1 -0.0611 13 C 2.7258 0.8517 0.0749 C.3 1 LIG1 -0.0288 14 C -4.0052 -0.4939 1.0187 C.ar 1 LIG1 -0.0571 15 C -2.7226 -2.5314 1.3887 C.ar 1 LIG1 -0.0571 16 C -3.0489 1.5053 -0.1844 C.3 1 LIG1 -0.0379 17 C -0.3221 -2.7583 0.6297 C.3 1 LIG1 -0.0379 18 C 0.2606 4.7933 -1.7994 C.3 1 LIG1 -0.0404 19 C -1.1068 5.2900 -2.2923 C.3 1 LIG1 -0.0548 20 C 4.0209 2.6224 -1.0981 C.3 1 LIG1 -0.0401 21 C 3.9982 1.1409 -0.7225 C.3 1 LIG1 -0.0500 22 C -1.1886 6.8190 -2.3610 C.3 1 LIG1 -0.0652 23 H -0.2158 -0.5360 -1.2016 H 1 LIG1 0.1549 24 H 0.2738 2.8245 -2.7399 H 1 LIG1 0.0427 25 H -0.5662 2.9380 -1.2199 H 1 LIG1 0.0427 26 H 2.6797 2.4761 -2.7984 H 1 LIG1 0.0427 27 H 2.8277 4.0728 -2.1009 H 1 LIG1 0.0427 28 H -4.7728 -2.2539 2.0066 H 1 LIG1 0.0618 29 H 2.7814 1.3633 1.0376 H 1 LIG1 0.0285 30 H 2.6743 -0.2156 0.2962 H 1 LIG1 0.0285 31 H -4.9335 0.0497 1.1166 H 1 LIG1 0.0621 32 H -2.6699 -3.5395 1.7730 H 1 LIG1 0.0621 33 H -2.5356 2.2306 0.4467 H 1 LIG1 0.0278 34 H -2.6346 1.5638 -1.1910 H 1 LIG1 0.0278 35 H -4.0980 1.7958 -0.2434 H 1 LIG1 0.0278 36 H -0.4291 -3.7494 1.0713 H 1 LIG1 0.0278 37 H -0.0559 -2.8848 -0.4199 H 1 LIG1 0.0278 38 H 0.4999 -2.2519 1.1366 H 1 LIG1 0.0278 39 H 0.4550 5.2055 -0.8082 H 1 LIG1 0.0277 40 H 1.0270 5.1940 -2.4615 H 1 LIG1 0.0277 41 H -1.3122 4.8747 -3.2796 H 1 LIG1 0.0263 42 H -1.8924 4.9199 -1.6324 H 1 LIG1 0.0263 43 H 4.8950 2.8335 -1.7147 H 1 LIG1 0.0278 44 H 4.1216 3.2321 -0.1991 H 1 LIG1 0.0278 45 H 4.8816 0.8817 -0.1383 H 1 LIG1 0.0266 46 H 4.0219 0.5268 -1.6235 H 1 LIG1 0.0266 47 H -2.1694 7.1401 -2.7125 H 1 LIG1 0.0230 48 H -1.0240 7.2666 -1.3805 H 1 LIG1 0.0230 49 H -0.4417 7.2236 -3.0446 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 5 1 3 1 6 2 4 2 3 1 5 2 23 1 6 3 7 ar 7 3 8 ar 8 4 5 1 9 4 10 1 10 4 11 1 11 5 13 1 12 5 9 1 13 7 15 ar 14 7 17 1 15 8 14 ar 16 8 16 1 17 10 18 1 18 10 24 1 19 10 25 1 20 11 20 1 21 11 26 1 22 11 27 1 23 12 14 ar 24 12 15 ar 25 12 28 1 26 13 21 1 27 13 29 1 28 13 30 1 29 14 31 1 30 15 32 1 31 16 33 1 32 16 34 1 33 16 35 1 34 17 36 1 35 17 37 1 36 17 38 1 37 18 19 1 38 18 39 1 39 18 40 1 40 19 22 1 41 19 41 1 42 19 42 1 43 20 21 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 @MOLECULE ENFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.1329 -1.5093 -0.9957 Cl 1 LIG1 -0.0763 2 F 0.8122 -0.6440 1.1659 F 1 LIG1 -0.1704 3 F -0.2971 1.1789 1.7568 F 1 LIG1 -0.1704 4 F -1.9187 -0.9766 1.3709 F 1 LIG1 -0.2191 5 F 2.6382 0.7021 -0.6036 F 1 LIG1 -0.1782 6 F 1.7443 2.6550 -0.9849 F 1 LIG1 -0.1782 7 O 0.4424 0.9763 -0.3467 O.3 1 LIG1 -0.2553 8 C -0.0465 0.3170 0.7387 C.3 1 LIG1 0.4059 9 C -1.3739 -0.3423 0.3325 C.3 1 LIG1 0.2635 10 C 1.6646 1.5541 -0.1992 C.3 1 LIG1 0.3509 11 H -2.0958 0.4016 -0.0050 H 1 LIG1 0.0914 12 H 1.8569 1.8603 0.8295 H 1 LIG1 0.1362 @BOND 1 1 9 1 2 2 8 1 3 3 8 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE ENFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6310 -2.0326 1.3184 Cl 1 LIG1 -0.0763 2 F -0.6619 1.4714 -0.4784 F 1 LIG1 -0.1704 3 F 0.1131 -0.4810 -1.1789 F 1 LIG1 -0.1704 4 F -2.3391 -0.6047 0.0753 F 1 LIG1 -0.2191 5 F 1.8762 2.4591 0.4251 F 1 LIG1 -0.1782 6 F 3.1589 0.7060 0.6221 F 1 LIG1 -0.1782 7 O 0.9568 0.4465 0.6842 O.3 1 LIG1 -0.2553 8 C -0.1535 0.2763 -0.0840 C.3 1 LIG1 0.4059 9 C -1.2133 -0.4376 0.7697 C.3 1 LIG1 0.2635 10 C 1.9791 1.1426 0.1188 C.3 1 LIG1 0.3509 11 H -1.4649 0.1473 1.6546 H 1 LIG1 0.0914 12 H 2.0116 1.0252 -0.9647 H 1 LIG1 0.1362 @BOND 1 1 9 1 2 2 8 1 3 3 8 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE MOLINDONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4147 2.0170 0.8891 O.3 1 LIG1 -0.3772 2 O 5.2257 -1.7559 -0.0757 O.2 1 LIG1 -0.2916 3 N 1.8621 0.3665 1.4338 N.3 1 LIG1 -0.2973 4 N 8.1682 -0.6300 3.2456 N.ar 1 LIG1 -0.3611 5 C 4.3489 -0.1655 1.5364 C.3 1 LIG1 0.0352 6 C 4.4208 -0.1162 3.0869 C.3 1 LIG1 -0.0366 7 C 2.9344 -0.5476 1.0382 C.3 1 LIG1 0.0089 8 C 5.8215 0.2338 3.6208 C.3 1 LIG1 -0.0111 9 C 6.7521 -1.0970 1.6239 C.ar 1 LIG1 0.0416 10 C 6.8648 -0.4819 2.8374 C.ar 1 LIG1 0.0270 11 C 5.4369 -1.0917 0.9388 C.2 1 LIG1 0.1694 12 C 8.0252 -1.6649 1.2892 C.ar 1 LIG1 -0.0166 13 C 0.5529 -0.1910 1.1103 C.3 1 LIG1 0.0225 14 C 1.9850 1.6822 0.8090 C.3 1 LIG1 0.0225 15 C 8.8835 -1.3547 2.3156 C.ar 1 LIG1 0.0169 16 C -0.5919 0.7523 1.5189 C.3 1 LIG1 0.0604 17 C 0.8338 2.6201 1.2138 C.3 1 LIG1 0.0604 18 C 8.3709 -2.4531 0.0490 C.3 1 LIG1 -0.0282 19 C 10.3273 -1.6680 2.5284 C.3 1 LIG1 -0.0242 20 C 8.0286 -3.9393 0.1951 C.3 1 LIG1 -0.0612 21 H 4.5914 0.8276 1.1603 H 1 LIG1 0.0393 22 H 3.6944 0.5904 3.4892 H 1 LIG1 0.0276 23 H 4.1340 -1.0951 3.4742 H 1 LIG1 0.0276 24 H 2.7058 -1.5449 1.4175 H 1 LIG1 0.0433 25 H 2.9357 -0.6383 -0.0494 H 1 LIG1 0.0433 26 H 5.9869 1.3081 3.5333 H 1 LIG1 0.0328 27 H 5.8966 -0.0122 4.6805 H 1 LIG1 0.0328 28 H 0.4893 -0.3897 0.0392 H 1 LIG1 0.0449 29 H 0.4241 -1.1501 1.6131 H 1 LIG1 0.0449 30 H 2.9278 2.1496 1.0906 H 1 LIG1 0.0449 31 H 1.9989 1.5771 -0.2770 H 1 LIG1 0.0449 32 H 8.5461 -0.2703 4.1105 H 1 LIG1 0.1653 33 H -0.6212 0.8779 2.6023 H 1 LIG1 0.0572 34 H -1.5531 0.3354 1.2179 H 1 LIG1 0.0572 35 H 0.9173 3.5716 0.6887 H 1 LIG1 0.0572 36 H 0.8725 2.8388 2.2820 H 1 LIG1 0.0572 37 H 7.8410 -2.0288 -0.8039 H 1 LIG1 0.0311 38 H 9.4341 -2.3376 -0.1631 H 1 LIG1 0.0311 39 H 10.5347 -2.7116 2.2913 H 1 LIG1 0.0292 40 H 10.9540 -1.0463 1.8889 H 1 LIG1 0.0292 41 H 10.6240 -1.4951 3.5632 H 1 LIG1 0.0292 42 H 8.2874 -4.4884 -0.7103 H 1 LIG1 0.0233 43 H 8.5742 -4.3881 1.0256 H 1 LIG1 0.0233 44 H 6.9631 -4.0817 0.3778 H 1 LIG1 0.0233 @BOND 1 1 16 1 2 1 17 1 3 2 11 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 10 ar 8 4 15 ar 9 4 32 1 10 5 6 1 11 5 7 1 12 5 11 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 10 ar 23 9 11 1 24 9 12 ar 25 12 15 ar 26 12 18 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 30 1 32 14 31 1 33 15 19 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 20 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 @MOLECULE MOLINDONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.8106 1.0642 1.3462 O.3 1 LIG1 -0.3772 2 O 5.6218 -0.6458 -0.2838 O.2 1 LIG1 -0.2916 3 N 2.0387 0.8079 1.4897 N.3 1 LIG1 -0.2973 4 N 7.6364 -2.0892 3.5661 N.ar 1 LIG1 -0.3611 5 C 4.2279 -0.4736 1.6968 C.3 1 LIG1 0.0352 6 C 4.5249 0.0242 3.1375 C.3 1 LIG1 -0.0366 7 C 3.3538 0.5322 0.9097 C.3 1 LIG1 0.0089 8 C 5.4166 -0.9382 3.9422 C.3 1 LIG1 -0.0111 9 C 6.6188 -1.4413 1.7227 C.ar 1 LIG1 0.0416 10 C 6.5127 -1.4631 3.0835 C.ar 1 LIG1 0.0270 11 C 5.5261 -0.8275 0.9297 C.2 1 LIG1 0.1694 12 C 7.8671 -2.0463 1.3607 C.ar 1 LIG1 -0.0166 13 C 1.1525 -0.3540 1.4530 C.3 1 LIG1 0.0225 14 C 1.3881 1.9213 0.8065 C.3 1 LIG1 0.0225 15 C 8.4699 -2.4479 2.5278 C.ar 1 LIG1 0.0169 16 C -0.2344 -0.0374 2.0404 C.3 1 LIG1 0.0604 17 C 0.0030 2.2315 1.4003 C.3 1 LIG1 0.0604 18 C 8.4193 -2.2270 -0.0328 C.3 1 LIG1 -0.0282 19 C 9.7661 -3.1417 2.7856 C.3 1 LIG1 -0.0242 20 C 7.8265 -3.4528 -0.7353 C.3 1 LIG1 -0.0612 21 H 3.6858 -1.4151 1.7753 H 1 LIG1 0.0393 22 H 5.0263 0.9908 3.0694 H 1 LIG1 0.0276 23 H 3.6003 0.2036 3.6868 H 1 LIG1 0.0276 24 H 3.2197 0.1845 -0.1161 H 1 LIG1 0.0433 25 H 3.9093 1.4683 0.8340 H 1 LIG1 0.0433 26 H 5.8210 -0.4359 4.8216 H 1 LIG1 0.0328 27 H 4.8174 -1.7745 4.3035 H 1 LIG1 0.0328 28 H 1.0376 -0.7003 0.4247 H 1 LIG1 0.0449 29 H 1.5864 -1.1801 2.0151 H 1 LIG1 0.0449 30 H 2.0138 2.8122 0.8712 H 1 LIG1 0.0449 31 H 1.2805 1.6926 -0.2550 H 1 LIG1 0.0449 32 H 7.8289 -2.2556 4.5436 H 1 LIG1 0.1653 33 H -0.1586 0.1940 3.1040 H 1 LIG1 0.0572 34 H -0.8922 -0.9015 1.9467 H 1 LIG1 0.0572 35 H -0.4809 3.0301 0.8381 H 1 LIG1 0.0572 36 H 0.0928 2.5740 2.4324 H 1 LIG1 0.0572 37 H 8.2194 -1.3278 -0.6157 H 1 LIG1 0.0311 38 H 9.5042 -2.3210 0.0209 H 1 LIG1 0.0311 39 H 10.6035 -2.4601 2.6364 H 1 LIG1 0.0292 40 H 9.8180 -3.5225 3.8060 H 1 LIG1 0.0292 41 H 9.8935 -3.9856 2.1072 H 1 LIG1 0.0292 42 H 8.2412 -3.5647 -1.7371 H 1 LIG1 0.0233 43 H 8.0429 -4.3660 -0.1802 H 1 LIG1 0.0233 44 H 6.7438 -3.3667 -0.8309 H 1 LIG1 0.0233 @BOND 1 1 16 1 2 1 17 1 3 2 11 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 10 ar 8 4 15 ar 9 4 32 1 10 5 6 1 11 5 7 1 12 5 11 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 10 ar 23 9 11 1 24 9 12 ar 25 12 15 ar 26 12 18 1 27 13 16 1 28 13 28 1 29 13 29 1 30 14 17 1 31 14 30 1 32 14 31 1 33 15 19 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 20 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 @MOLECULE MAZINDOL 33 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.7231 -1.7488 4.9964 Cl 1 LIG1 -0.0835 2 O 0.2252 1.6269 -0.3140 O.3 1 LIG1 -0.3462 3 N -1.3348 -0.1764 -0.2225 N.pl3 1 LIG1 -0.1796 4 N -2.6169 -1.8618 -1.1088 N.2 1 LIG1 -0.0788 5 C 0.0708 0.2330 -0.1297 C.3 1 LIG1 0.2563 6 C 0.6324 -0.4950 -1.3506 C.ar 1 LIG1 0.0454 7 C -1.5394 -1.1659 -1.1389 C.2 1 LIG1 0.3181 8 C -2.3151 -0.4392 0.8011 C.3 1 LIG1 0.1255 9 C -0.3322 -1.3065 -1.9491 C.ar 1 LIG1 0.0753 10 C 0.7500 -0.2574 1.1611 C.ar 1 LIG1 0.0307 11 C -3.3378 -1.3206 0.0373 C.3 1 LIG1 0.1678 12 C 1.9330 -0.4202 -1.8837 C.ar 1 LIG1 -0.0508 13 C -0.0633 -2.0778 -3.0915 C.ar 1 LIG1 -0.0464 14 C 1.1652 0.6534 2.1630 C.ar 1 LIG1 -0.0503 15 C 0.9510 -1.6418 1.3822 C.ar 1 LIG1 -0.0503 16 C 2.2279 -1.1863 -3.0349 C.ar 1 LIG1 -0.0612 17 C 1.2395 -2.0066 -3.6338 C.ar 1 LIG1 -0.0609 18 C 1.7757 0.1926 3.3456 C.ar 1 LIG1 -0.0429 19 C 1.5612 -2.1028 2.5643 C.ar 1 LIG1 -0.0429 20 C 1.9758 -1.1854 3.5469 C.ar 1 LIG1 0.0410 21 H -1.8672 -0.9814 1.6348 H 1 LIG1 0.0768 22 H -2.7610 0.4819 1.1770 H 1 LIG1 0.0768 23 H -4.1859 -0.7258 -0.3063 H 1 LIG1 0.0829 24 H -3.7264 -2.1169 0.6730 H 1 LIG1 0.0829 25 H 2.6864 0.2035 -1.4257 H 1 LIG1 0.0623 26 H -0.8228 -2.7040 -3.5364 H 1 LIG1 0.0626 27 H 1.1165 1.7934 -0.5791 H 1 LIG1 0.2149 28 H 1.0172 1.7163 2.0437 H 1 LIG1 0.0623 29 H 0.6346 -2.3645 0.6447 H 1 LIG1 0.0623 30 H 3.2188 -1.1464 -3.4628 H 1 LIG1 0.0618 31 H 1.4850 -2.5853 -4.5121 H 1 LIG1 0.0618 32 H 2.0880 0.8996 4.1002 H 1 LIG1 0.0632 33 H 1.7086 -3.1620 2.7162 H 1 LIG1 0.0632 @BOND 1 1 20 1 2 2 27 1 3 2 5 1 4 3 5 1 5 3 7 1 6 3 8 1 7 4 7 2 8 4 11 1 9 5 6 1 10 5 10 1 11 6 9 ar 12 6 12 ar 13 7 9 1 14 8 11 1 15 8 21 1 16 8 22 1 17 9 13 ar 18 10 14 ar 19 10 15 ar 20 11 23 1 21 11 24 1 22 12 16 ar 23 12 25 1 24 13 17 ar 25 13 26 1 26 14 18 ar 27 14 28 1 28 15 19 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 31 1 33 18 20 ar 34 18 32 1 35 19 20 ar 36 19 33 1 @MOLECULE MAZINDOL 33 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.6550 0.5582 4.5452 Cl 1 LIG1 -0.0835 2 O -0.4544 -2.9072 0.4759 O.3 1 LIG1 -0.3462 3 N -1.3196 -0.7073 0.0619 N.pl3 1 LIG1 -0.1796 4 N -2.6463 0.0725 -1.6433 N.2 1 LIG1 -0.0788 5 C -0.1301 -1.5470 0.2515 C.3 1 LIG1 0.2563 6 C 0.5262 -1.3858 -1.1177 C.ar 1 LIG1 0.0454 7 C -1.5020 -0.3469 -1.2418 C.2 1 LIG1 0.3181 8 C -2.6623 -0.8665 0.5610 C.3 1 LIG1 0.1255 9 C -0.2857 -0.6577 -1.9874 C.ar 1 LIG1 0.0753 10 C 0.8104 -1.0130 1.3421 C.ar 1 LIG1 0.0307 11 C -3.4754 -0.0151 -0.4481 C.3 1 LIG1 0.1678 12 C 1.7769 -1.8688 -1.5473 C.ar 1 LIG1 -0.0508 13 C 0.0945 -0.3669 -3.3078 C.ar 1 LIG1 -0.0464 14 C 0.7989 0.3540 1.7126 C.ar 1 LIG1 -0.0503 15 C 1.7354 -1.8774 1.9758 C.ar 1 LIG1 -0.0503 16 C 2.1839 -1.5874 -2.8718 C.ar 1 LIG1 -0.0612 17 C 1.3517 -0.8422 -3.7437 C.ar 1 LIG1 -0.0609 18 C 1.6751 0.8381 2.7032 C.ar 1 LIG1 -0.0429 19 C 2.6119 -1.3935 2.9661 C.ar 1 LIG1 -0.0429 20 C 2.5810 -0.0355 3.3325 C.ar 1 LIG1 0.0410 21 H -2.9592 -1.9158 0.5273 H 1 LIG1 0.0768 22 H -2.7593 -0.5023 1.5840 H 1 LIG1 0.0768 23 H -3.6636 0.9851 -0.0538 H 1 LIG1 0.0829 24 H -4.4403 -0.4737 -0.6668 H 1 LIG1 0.0829 25 H 2.4103 -2.4376 -0.8829 H 1 LIG1 0.0623 26 H -0.5518 0.1947 -3.9663 H 1 LIG1 0.0626 27 H -0.7707 -2.9939 1.3619 H 1 LIG1 0.2149 28 H 0.1230 1.0507 1.2394 H 1 LIG1 0.0623 29 H 1.7863 -2.9214 1.7033 H 1 LIG1 0.0623 30 H 3.1403 -1.9456 -3.2233 H 1 LIG1 0.0618 31 H 1.6794 -0.6392 -4.7526 H 1 LIG1 0.0618 32 H 1.6531 1.8827 2.9768 H 1 LIG1 0.0632 33 H 3.3106 -2.0660 3.4417 H 1 LIG1 0.0632 @BOND 1 1 20 1 2 2 27 1 3 2 5 1 4 3 5 1 5 3 7 1 6 3 8 1 7 4 7 2 8 4 11 1 9 5 6 1 10 5 10 1 11 6 9 ar 12 6 12 ar 13 7 9 1 14 8 11 1 15 8 21 1 16 8 22 1 17 9 13 ar 18 10 14 ar 19 10 15 ar 20 11 23 1 21 11 24 1 22 12 16 ar 23 12 25 1 24 13 17 ar 25 13 26 1 26 14 18 ar 27 14 28 1 28 15 19 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 31 1 33 18 20 ar 34 18 32 1 35 19 20 ar 36 19 33 1 @MOLECULE METOLAZONE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.3309 4.5352 0.7678 Cl 1 LIG1 -0.0815 2 S 0.0608 1.3873 -0.0588 S.O2 1 LIG1 0.0574 3 O -2.2229 -0.9712 4.2607 O.2 1 LIG1 -0.2695 4 O -0.0519 -0.0728 -0.1970 O.2 1 LIG1 -0.1532 5 O 1.3800 2.0373 -0.0835 O.2 1 LIG1 -0.1532 6 N -3.3884 0.6591 5.3632 N.am 1 LIG1 -0.2485 7 N -2.8811 2.9931 4.9392 N.pl3 1 LIG1 -0.3250 8 N -0.8886 2.0861 -1.3121 N.3 1 LIG1 -0.2035 9 C -3.9053 2.0446 5.3791 C.3 1 LIG1 0.0921 10 C -2.1818 2.6275 3.7826 C.ar 1 LIG1 0.0422 11 C -2.0244 1.2613 3.4560 C.ar 1 LIG1 0.0600 12 C -2.5545 0.2090 4.3916 C.2 1 LIG1 0.2541 13 C -3.8607 -0.2269 6.3687 C.ar 1 LIG1 0.0413 14 C -5.1892 2.1694 4.5387 C.3 1 LIG1 -0.0294 15 C -1.3335 0.9032 2.2779 C.ar 1 LIG1 -0.0200 16 C -1.6472 3.6225 2.9412 C.ar 1 LIG1 -0.0198 17 C -0.8040 1.9010 1.4323 C.ar 1 LIG1 0.1241 18 C -3.2818 -0.2358 7.6630 C.ar 1 LIG1 -0.0290 19 C -0.9590 3.2692 1.7638 C.ar 1 LIG1 0.0690 20 C -4.9325 -1.0974 6.0713 C.ar 1 LIG1 -0.0399 21 C -3.7877 -1.1168 8.6425 C.ar 1 LIG1 -0.0571 22 C -2.1200 0.6786 8.0140 C.3 1 LIG1 -0.0379 23 C -5.4285 -1.9733 7.0548 C.ar 1 LIG1 -0.0600 24 C -4.8565 -1.9821 8.3404 C.ar 1 LIG1 -0.0614 25 H -4.1501 2.3126 6.4078 H 1 LIG1 0.0709 26 H -3.0813 3.9752 5.0669 H 1 LIG1 0.1479 27 H -5.9691 1.5061 4.9134 H 1 LIG1 0.0264 28 H -5.5822 3.1858 4.5735 H 1 LIG1 0.0264 29 H -5.0158 1.9168 3.4921 H 1 LIG1 0.0264 30 H -1.2045 -0.1395 2.0266 H 1 LIG1 0.0646 31 H -1.7689 4.6658 3.1940 H 1 LIG1 0.0651 32 H -5.3775 -1.0938 5.0868 H 1 LIG1 0.0636 33 H -3.3560 -1.1348 9.6326 H 1 LIG1 0.0621 34 H -1.7006 0.4303 8.9893 H 1 LIG1 0.0278 35 H -1.3223 0.5879 7.2764 H 1 LIG1 0.0278 36 H -2.4468 1.7179 8.0430 H 1 LIG1 0.0278 37 H -6.2480 -2.6375 6.8231 H 1 LIG1 0.0618 38 H -5.2369 -2.6539 9.0957 H 1 LIG1 0.0618 39 H -0.8747 3.1054 -1.2805 H 1 LIG1 0.1442 40 H -1.8287 1.6934 -1.3488 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 am 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 ar 18 10 16 ar 19 11 12 1 20 11 15 ar 21 13 18 ar 22 13 20 ar 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 ar 27 15 30 1 28 16 19 ar 29 16 31 1 30 17 19 ar 31 18 21 ar 32 18 22 1 33 20 23 ar 34 20 32 1 35 21 24 ar 36 21 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 24 ar 41 23 37 1 42 24 38 1 @MOLECULE METOLAZONE 40 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.6274 4.4671 0.3123 Cl 1 LIG1 -0.0815 2 S 0.5483 1.4129 0.1192 S.O2 1 LIG1 0.0574 3 O -1.8390 -0.7548 4.4710 O.2 1 LIG1 -0.2695 4 O 0.7712 -0.0365 0.2341 O.2 1 LIG1 -0.1532 5 O 1.6865 2.3442 0.1351 O.2 1 LIG1 -0.1532 6 N -3.4635 0.7060 5.1533 N.am 1 LIG1 -0.2485 7 N -3.4073 3.0028 4.3622 N.pl3 1 LIG1 -0.3250 8 N -0.3191 1.6742 -1.3436 N.3 1 LIG1 -0.2035 9 C -4.2659 1.9177 4.8374 C.3 1 LIG1 0.0921 10 C -2.4800 2.6453 3.3790 C.ar 1 LIG1 0.0422 11 C -1.9877 1.3232 3.3262 C.ar 1 LIG1 0.0600 12 C -2.4241 0.3257 4.3643 C.2 1 LIG1 0.2541 13 C -3.9331 -0.1921 6.1547 C.ar 1 LIG1 0.0413 14 C -5.1124 2.4269 6.0217 C.3 1 LIG1 -0.0294 15 C -1.0606 0.9670 2.3221 C.ar 1 LIG1 -0.0200 16 C -2.0442 3.6025 2.4421 C.ar 1 LIG1 -0.0198 17 C -0.6288 1.9242 1.3795 C.ar 1 LIG1 0.1241 18 C -3.2742 -0.3135 7.4057 C.ar 1 LIG1 -0.0290 19 C -1.1208 3.2509 1.4380 C.ar 1 LIG1 0.0690 20 C -5.0855 -0.9650 5.8903 C.ar 1 LIG1 -0.0399 21 C -3.7741 -1.2169 8.3676 C.ar 1 LIG1 -0.0571 22 C -2.0452 0.5163 7.7371 C.3 1 LIG1 -0.0379 23 C -5.5769 -1.8611 6.8577 C.ar 1 LIG1 -0.0600 24 C -4.9200 -1.9881 8.0954 C.ar 1 LIG1 -0.0614 25 H -4.9460 1.6579 4.0241 H 1 LIG1 0.0709 26 H -3.8282 3.9182 4.2860 H 1 LIG1 0.1479 27 H -5.8616 1.6998 6.3345 H 1 LIG1 0.0264 28 H -4.4888 2.6600 6.8856 H 1 LIG1 0.0264 29 H -5.6524 3.3350 5.7518 H 1 LIG1 0.0264 30 H -0.6754 -0.0413 2.2794 H 1 LIG1 0.0646 31 H -2.4221 4.6137 2.4875 H 1 LIG1 0.0651 32 H -5.5938 -0.8741 4.9413 H 1 LIG1 0.0636 33 H -3.2809 -1.3211 9.3230 H 1 LIG1 0.0621 34 H -1.8137 0.4731 8.8016 H 1 LIG1 0.0278 35 H -1.1795 0.1463 7.1877 H 1 LIG1 0.0278 36 H -2.2007 1.5627 7.4732 H 1 LIG1 0.0278 37 H -6.4569 -2.4516 6.6497 H 1 LIG1 0.0618 38 H -5.2962 -2.6764 8.8379 H 1 LIG1 0.0618 39 H -0.5271 2.6611 -1.4949 H 1 LIG1 0.1442 40 H -1.1367 1.0701 -1.4206 H 1 LIG1 0.1442 @BOND 1 1 19 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 am 9 6 13 1 10 7 9 1 11 7 10 1 12 7 26 1 13 8 39 1 14 8 40 1 15 9 14 1 16 9 25 1 17 10 11 ar 18 10 16 ar 19 11 12 1 20 11 15 ar 21 13 18 ar 22 13 20 ar 23 14 27 1 24 14 28 1 25 14 29 1 26 15 17 ar 27 15 30 1 28 16 19 ar 29 16 31 1 30 17 19 ar 31 18 21 ar 32 18 22 1 33 20 23 ar 34 20 32 1 35 21 24 ar 36 21 33 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 24 ar 41 23 37 1 42 24 38 1 @MOLECULE DISOPYRAMIDE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1715 0.9672 2.4526 C.3 1 LIG1 0.1144 2 C 0.5476 1.6317 3.6681 C.2 1 LIG1 0.2269 3 C 0.1465 1.7346 1.1172 C.3 1 LIG1 -0.0166 4 N 2.5371 2.4569 0.7695 N.3 1 LIG1 -0.2974 5 C 1.5072 1.4685 0.4091 C.3 1 LIG1 0.0010 6 C -1.6895 1.0881 2.7540 C.ar 1 LIG1 0.0606 7 C 0.2469 -0.5197 2.2658 C.ar 1 LIG1 -0.0266 8 N -2.2418 2.3149 2.5718 N.ar 1 LIG1 -0.2585 9 O 1.3690 2.5335 3.5210 O.2 1 LIG1 -0.2746 10 N 0.2357 1.2022 4.8974 N.am 1 LIG1 -0.3283 11 C 3.9136 1.9030 0.7922 C.3 1 LIG1 0.0050 12 C 2.3043 3.6890 -0.0193 C.3 1 LIG1 0.0050 13 C -3.5472 2.4973 2.8590 C.ar 1 LIG1 0.0279 14 C -2.4478 0.0110 3.2826 C.ar 1 LIG1 -0.0390 15 C 1.2814 -1.1498 3.0095 C.ar 1 LIG1 -0.0572 16 C -0.4005 -1.2842 1.2621 C.ar 1 LIG1 -0.0572 17 C 4.9667 2.9332 1.2542 C.3 1 LIG1 -0.0497 18 C 2.5444 4.9657 0.8071 C.3 1 LIG1 -0.0497 19 C 2.9779 3.7040 -1.4082 C.3 1 LIG1 -0.0497 20 C 4.0319 0.6926 1.7497 C.3 1 LIG1 -0.0497 21 C -4.3752 1.4774 3.3616 C.ar 1 LIG1 -0.0436 22 C -3.8092 0.2094 3.5805 C.ar 1 LIG1 -0.0586 23 C -0.0516 -2.6267 1.0237 C.ar 1 LIG1 -0.0615 24 C 1.6323 -2.4925 2.7707 C.ar 1 LIG1 -0.0615 25 C 0.9651 -3.2339 1.7804 C.ar 1 LIG1 -0.0617 26 H -0.6144 1.4416 0.3930 H 1 LIG1 0.0294 27 H -0.0155 2.8047 1.2504 H 1 LIG1 0.0294 28 H 1.8166 0.4453 0.5802 H 1 LIG1 0.0427 29 H 1.3586 1.5049 -0.6707 H 1 LIG1 0.0427 30 H 0.6816 1.6246 5.6985 H 1 LIG1 0.1450 31 H -0.4484 0.4696 5.0190 H 1 LIG1 0.1450 32 H 4.1759 1.5667 -0.2115 H 1 LIG1 0.0457 33 H 1.2370 3.7380 -0.2341 H 1 LIG1 0.0457 34 H -3.9423 3.4873 2.6860 H 1 LIG1 0.0829 35 H -2.0082 -0.9567 3.4720 H 1 LIG1 0.0636 36 H 1.8409 -0.6253 3.7680 H 1 LIG1 0.0621 37 H -1.1829 -0.8394 0.6648 H 1 LIG1 0.0621 38 H 5.9403 2.4632 1.3950 H 1 LIG1 0.0245 39 H 5.1346 3.7258 0.5302 H 1 LIG1 0.0245 40 H 4.6868 3.3869 2.2057 H 1 LIG1 0.0245 41 H 2.1103 5.8289 0.3022 H 1 LIG1 0.0245 42 H 2.0677 4.8919 1.7852 H 1 LIG1 0.0245 43 H 3.5949 5.1956 0.9645 H 1 LIG1 0.0245 44 H 2.6370 4.5642 -1.9846 H 1 LIG1 0.0245 45 H 4.0626 3.7678 -1.3586 H 1 LIG1 0.0245 46 H 2.7266 2.8136 -1.9842 H 1 LIG1 0.0245 47 H 5.0749 0.4258 1.9209 H 1 LIG1 0.0245 48 H 3.5926 0.9116 2.7233 H 1 LIG1 0.0245 49 H 3.5712 -0.2129 1.3597 H 1 LIG1 0.0245 50 H -5.4156 1.6664 3.5806 H 1 LIG1 0.0633 51 H -4.4074 -0.5975 3.9777 H 1 LIG1 0.0619 52 H -0.5638 -3.1896 0.2573 H 1 LIG1 0.0618 53 H 2.4213 -2.9527 3.3471 H 1 LIG1 0.0618 54 H 1.2364 -4.2633 1.5979 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 9 2 6 2 10 am 7 3 5 1 8 3 26 1 9 3 27 1 10 4 5 1 11 4 11 1 12 4 12 1 13 5 28 1 14 5 29 1 15 6 8 ar 16 6 14 ar 17 7 15 ar 18 7 16 ar 19 8 13 ar 20 10 30 1 21 10 31 1 22 11 17 1 23 11 20 1 24 11 32 1 25 12 18 1 26 12 19 1 27 12 33 1 28 13 21 ar 29 13 34 1 30 14 22 ar 31 14 35 1 32 15 24 ar 33 15 36 1 34 16 23 ar 35 16 37 1 36 17 38 1 37 17 39 1 38 17 40 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 21 22 ar 49 21 50 1 50 22 51 1 51 23 25 ar 52 23 52 1 53 24 25 ar 54 24 53 1 55 25 54 1 @MOLECULE DISOPYRAMIDE 54 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6971 1.0814 1.2118 C.3 1 LIG1 0.1144 2 C -1.4814 2.0886 0.3093 C.2 1 LIG1 0.2269 3 C 0.8416 1.3569 1.1067 C.3 1 LIG1 -0.0166 4 N 2.8104 2.7454 1.6073 N.3 1 LIG1 -0.2974 5 C 1.3599 2.6271 1.8196 C.3 1 LIG1 0.0010 6 C -1.0768 1.2094 2.7123 C.ar 1 LIG1 0.0606 7 C -1.0617 -0.3238 0.6627 C.ar 1 LIG1 -0.0266 8 N -1.6268 2.3722 3.1489 N.ar 1 LIG1 -0.2585 9 O -0.8940 2.8727 -0.4349 O.2 1 LIG1 -0.2746 10 N -2.8193 2.0670 0.3380 N.am 1 LIG1 -0.3283 11 C 3.1920 4.0730 1.0732 C.3 1 LIG1 0.0050 12 C 3.5048 2.2083 2.7968 C.3 1 LIG1 0.0050 13 C -1.8982 2.5161 4.4628 C.ar 1 LIG1 0.0279 14 C -0.7413 0.1701 3.6148 C.ar 1 LIG1 -0.0390 15 C -0.2513 -0.9827 -0.2975 C.ar 1 LIG1 -0.0572 16 C -2.2489 -0.9770 1.0855 C.ar 1 LIG1 -0.0572 17 C 4.7118 4.2720 0.9004 C.3 1 LIG1 -0.0497 18 C 4.8425 1.5271 2.4545 C.3 1 LIG1 -0.0497 19 C 3.5973 3.2001 3.9758 C.3 1 LIG1 -0.0497 20 C 2.5516 4.2925 -0.3188 C.3 1 LIG1 -0.0497 21 C -1.6207 1.5236 5.4202 C.ar 1 LIG1 -0.0436 22 C -1.0255 0.3267 4.9843 C.ar 1 LIG1 -0.0586 23 C -2.6013 -2.2456 0.5874 C.ar 1 LIG1 -0.0615 24 C -0.6033 -2.2517 -0.7967 C.ar 1 LIG1 -0.0615 25 C -1.7768 -2.8863 -0.3533 C.ar 1 LIG1 -0.0617 26 H 1.3727 0.5022 1.5283 H 1 LIG1 0.0294 27 H 1.1547 1.4100 0.0634 H 1 LIG1 0.0294 28 H 0.8183 3.5011 1.4663 H 1 LIG1 0.0427 29 H 1.1308 2.5917 2.8844 H 1 LIG1 0.0427 30 H -3.3391 2.7060 -0.2451 H 1 LIG1 0.1450 31 H -3.3010 1.4265 0.9512 H 1 LIG1 0.1450 32 H 2.8246 4.8409 1.7554 H 1 LIG1 0.0457 33 H 2.8950 1.3759 3.1526 H 1 LIG1 0.0457 34 H -2.3461 3.4528 4.7597 H 1 LIG1 0.0829 35 H -0.2660 -0.7351 3.2662 H 1 LIG1 0.0636 36 H 0.6521 -0.5338 -0.6780 H 1 LIG1 0.0621 37 H -2.9070 -0.5078 1.8018 H 1 LIG1 0.0621 38 H 4.9235 5.2107 0.3878 H 1 LIG1 0.0245 39 H 5.2419 4.3326 1.8474 H 1 LIG1 0.0245 40 H 5.1539 3.4738 0.3032 H 1 LIG1 0.0245 41 H 5.1541 0.8792 3.2741 H 1 LIG1 0.0245 42 H 4.7492 0.9007 1.5668 H 1 LIG1 0.0245 43 H 5.6587 2.2262 2.2907 H 1 LIG1 0.0245 44 H 3.9950 2.7020 4.8602 H 1 LIG1 0.0245 45 H 4.2482 4.0467 3.7681 H 1 LIG1 0.0245 46 H 2.6200 3.5992 4.2466 H 1 LIG1 0.0245 47 H 2.8929 5.2284 -0.7619 H 1 LIG1 0.0245 48 H 2.8225 3.4905 -1.0064 H 1 LIG1 0.0245 49 H 1.4655 4.3551 -0.2989 H 1 LIG1 0.0245 50 H -1.8514 1.6807 6.4634 H 1 LIG1 0.0633 51 H -0.7841 -0.4557 5.6886 H 1 LIG1 0.0619 52 H -3.5073 -2.7260 0.9265 H 1 LIG1 0.0618 53 H 0.0288 -2.7376 -1.5253 H 1 LIG1 0.0618 54 H -2.0460 -3.8591 -0.7377 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 7 1 5 2 9 2 6 2 10 am 7 3 5 1 8 3 26 1 9 3 27 1 10 4 5 1 11 4 11 1 12 4 12 1 13 5 28 1 14 5 29 1 15 6 8 ar 16 6 14 ar 17 7 15 ar 18 7 16 ar 19 8 13 ar 20 10 30 1 21 10 31 1 22 11 17 1 23 11 20 1 24 11 32 1 25 12 18 1 26 12 19 1 27 12 33 1 28 13 21 ar 29 13 34 1 30 14 22 ar 31 14 35 1 32 15 24 ar 33 15 36 1 34 16 23 ar 35 16 37 1 36 17 38 1 37 17 39 1 38 17 40 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 21 22 ar 49 21 50 1 50 22 51 1 51 23 25 ar 52 23 52 1 53 24 25 ar 54 24 53 1 55 25 54 1 @MOLECULE MICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 2.5314 1.5261 0.1685 H 1 LIG1 0.0665 2 C 0.4791 1.2309 0.7478 C.ar 1 LIG1 0.0012 3 C 0.5637 -0.1756 0.9014 C.ar 1 LIG1 0.0480 4 N 2.3178 2.8119 -2.2010 N.ar 1 LIG1 -0.3340 5 N 4.2561 3.2447 -3.2402 N.ar 1 LIG1 -0.2441 6 C 1.5688 2.0178 0.0230 C.3 1 LIG1 0.1032 7 C 2.9376 5.2291 3.5089 C.ar 1 LIG1 0.0477 8 C 2.4742 4.9283 2.2055 C.ar 1 LIG1 -0.0035 9 C 3.5037 2.3471 -2.6168 C.ar 1 LIG1 0.0960 10 C -0.4662 -0.8756 1.5613 C.ar 1 LIG1 -0.0247 11 C -0.6581 1.9101 1.2405 C.ar 1 LIG1 -0.0533 12 C 3.0664 6.5704 3.9213 C.ar 1 LIG1 -0.0247 13 C 1.2888 2.0790 -1.4887 C.3 1 LIG1 0.0546 14 O 1.6898 3.3559 0.4945 O.3 1 LIG1 -0.3655 15 C 3.4780 4.4000 -3.2238 C.ar 1 LIG1 0.0454 16 C 2.2841 4.1453 -2.5878 C.ar 1 LIG1 0.0241 17 C 2.3403 3.4816 1.7523 C.3 1 LIG1 0.0749 18 C 2.1552 5.9870 1.3247 C.ar 1 LIG1 -0.0536 19 C -1.5873 -0.1876 2.0619 C.ar 1 LIG1 0.0424 20 C 2.7403 7.6183 3.0401 C.ar 1 LIG1 0.0424 21 CL 1.9077 -1.0731 0.2865 Cl 1 LIG1 -0.0831 22 CL 3.3581 3.9721 4.6187 Cl 1 LIG1 -0.0831 23 C -1.6841 1.2064 1.8989 C.ar 1 LIG1 -0.0430 24 C 2.2858 7.3257 1.7408 C.ar 1 LIG1 -0.0430 25 CL 2.9006 9.2584 3.5509 Cl 1 LIG1 -0.0835 26 CL -2.8435 -1.0530 2.8679 Cl 1 LIG1 -0.0835 27 H 3.8239 1.3280 -2.4557 H 1 LIG1 0.1029 28 H -0.3974 -1.9470 1.6803 H 1 LIG1 0.0647 29 H -0.7483 2.9795 1.1170 H 1 LIG1 0.0622 30 H 3.4187 6.7958 4.9172 H 1 LIG1 0.0647 31 H 1.2286 1.0740 -1.9084 H 1 LIG1 0.0521 32 H 0.3279 2.5591 -1.6786 H 1 LIG1 0.0521 33 H 3.8346 5.3186 -3.6661 H 1 LIG1 0.0845 34 H 1.4392 4.7853 -2.3799 H 1 LIG1 0.0825 35 H 1.7847 2.9254 2.5082 H 1 LIG1 0.0611 36 H 3.3403 3.0492 1.6951 H 1 LIG1 0.0611 37 H 1.8091 5.7848 0.3218 H 1 LIG1 0.0622 38 H -2.5458 1.7374 2.2761 H 1 LIG1 0.0632 39 H 2.0380 8.1275 1.0608 H 1 LIG1 0.0632 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 11 ar 5 3 10 ar 6 3 21 1 7 4 13 1 8 4 9 ar 9 4 16 ar 10 5 9 ar 11 5 15 ar 12 6 13 1 13 6 14 1 14 7 8 ar 15 7 12 ar 16 7 22 1 17 8 17 1 18 8 18 ar 19 9 27 1 20 10 19 ar 21 10 28 1 22 11 23 ar 23 11 29 1 24 12 20 ar 25 12 30 1 26 13 31 1 27 13 32 1 28 14 17 1 29 15 16 ar 30 15 33 1 31 16 34 1 32 17 35 1 33 17 36 1 34 18 24 ar 35 18 37 1 36 19 23 ar 37 19 26 1 38 20 24 ar 39 20 25 1 40 23 38 1 41 24 39 1 @MOLECULE MICONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.7625 2.5507 -0.9617 H 1 LIG1 0.0665 2 C 0.0545 1.1832 0.4967 C.ar 1 LIG1 0.0012 3 C 0.1309 0.5994 1.7891 C.ar 1 LIG1 0.0480 4 N 3.4424 2.0584 -1.0598 N.ar 1 LIG1 -0.3340 5 N 5.2885 3.3276 -1.1343 N.ar 1 LIG1 -0.2441 6 C 1.1655 2.0612 -0.0722 C.3 1 LIG1 0.1032 7 C 2.0502 6.7797 1.0691 C.ar 1 LIG1 0.0477 8 C 2.0399 5.4016 1.3910 C.ar 1 LIG1 -0.0035 9 C 4.4746 2.5901 -0.3903 C.ar 1 LIG1 0.0960 10 C -0.9228 -0.2114 2.2572 C.ar 1 LIG1 -0.0247 11 C -1.0790 0.9252 -0.3067 C.ar 1 LIG1 -0.0533 12 C 2.5761 7.7151 1.9823 C.ar 1 LIG1 -0.0247 13 C 2.3818 1.2281 -0.5228 C.3 1 LIG1 0.0546 14 O 1.5867 3.0495 0.8621 O.3 1 LIG1 -0.3655 15 C 4.7276 3.2601 -2.4076 C.ar 1 LIG1 0.0454 16 C 3.5921 2.4825 -2.3735 C.ar 1 LIG1 0.0241 17 C 1.4753 4.3899 0.4048 C.3 1 LIG1 0.0749 18 C 2.5614 4.9786 2.6350 C.ar 1 LIG1 -0.0536 19 C -2.0503 -0.4537 1.4513 C.ar 1 LIG1 0.0424 20 C 3.0938 7.2856 3.2187 C.ar 1 LIG1 0.0424 21 CL 1.4921 0.8399 2.8295 Cl 1 LIG1 -0.0831 22 CL 1.4244 7.3466 -0.4393 Cl 1 LIG1 -0.0831 23 C -2.1273 0.1142 0.1670 C.ar 1 LIG1 -0.0430 24 C 3.0861 5.9167 3.5445 C.ar 1 LIG1 -0.0430 25 CL 3.7365 8.4356 4.3327 Cl 1 LIG1 -0.0835 26 CL -3.3332 -1.4485 2.0353 Cl 1 LIG1 -0.0835 27 H 4.6256 2.4420 0.6691 H 1 LIG1 0.1029 28 H -0.8637 -0.6528 3.2414 H 1 LIG1 0.0647 29 H -1.1527 1.3514 -1.2966 H 1 LIG1 0.0622 30 H 2.5824 8.7660 1.7328 H 1 LIG1 0.0647 31 H 2.7894 0.6517 0.3078 H 1 LIG1 0.0521 32 H 2.0857 0.5083 -1.2868 H 1 LIG1 0.0521 33 H 5.1795 3.7737 -3.2434 H 1 LIG1 0.0845 34 H 2.8965 2.2076 -3.1526 H 1 LIG1 0.0825 35 H 2.0087 4.4998 -0.5406 H 1 LIG1 0.0611 36 H 0.4250 4.6216 0.2213 H 1 LIG1 0.0611 37 H 2.5656 3.9330 2.9054 H 1 LIG1 0.0622 38 H -2.9893 -0.0719 -0.4567 H 1 LIG1 0.0632 39 H 3.4826 5.5836 4.4924 H 1 LIG1 0.0632 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 11 ar 5 3 10 ar 6 3 21 1 7 4 13 1 8 4 9 ar 9 4 16 ar 10 5 9 ar 11 5 15 ar 12 6 13 1 13 6 14 1 14 7 8 ar 15 7 12 ar 16 7 22 1 17 8 17 1 18 8 18 ar 19 9 27 1 20 10 19 ar 21 10 28 1 22 11 23 ar 23 11 29 1 24 12 20 ar 25 12 30 1 26 13 31 1 27 13 32 1 28 14 17 1 29 15 16 ar 30 15 33 1 31 16 34 1 32 17 35 1 33 17 36 1 34 18 24 ar 35 18 37 1 36 19 23 ar 37 19 26 1 38 20 24 ar 39 20 25 1 40 23 38 1 41 24 39 1 @MOLECULE IBUPROFEN 33 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6554 1.2721 -0.2658 O.3 1 LIG1 -0.4802 2 O 1.0611 -0.7546 -1.2631 O.2 1 LIG1 -0.2503 3 C -0.1720 -7.1201 -0.3581 C.3 1 LIG1 -0.0427 4 C -1.4999 -6.3624 -0.1528 C.3 1 LIG1 -0.0253 5 C -1.3283 -4.8570 -0.0424 C.ar 1 LIG1 -0.0471 6 C -0.9995 -2.0502 0.1681 C.ar 1 LIG1 -0.0339 7 C -0.8169 -0.5382 0.2992 C.3 1 LIG1 0.0784 8 C -0.3931 -8.6383 -0.2870 C.3 1 LIG1 -0.0624 9 C 0.5291 -6.7316 -1.6709 C.3 1 LIG1 -0.0624 10 C -1.6647 -4.0201 -1.1262 C.ar 1 LIG1 -0.0583 11 C -0.8302 -4.2874 1.1470 C.ar 1 LIG1 -0.0583 12 C -1.5011 -2.6255 -1.0219 C.ar 1 LIG1 -0.0575 13 C -0.6664 -2.8927 1.2512 C.ar 1 LIG1 -0.0575 14 C -2.0978 0.2392 -0.0617 C.3 1 LIG1 -0.0482 15 C 0.3978 -0.0455 -0.5081 C.2 1 LIG1 0.3119 16 H 0.4958 -6.8563 0.4631 H 1 LIG1 0.0299 17 H -1.9859 -6.7106 0.7597 H 1 LIG1 0.0316 18 H -2.1900 -6.5914 -0.9661 H 1 LIG1 0.0316 19 H -0.5951 -0.3240 1.3456 H 1 LIG1 0.0459 20 H 0.5493 -9.1783 -0.3831 H 1 LIG1 0.0232 21 H -0.8401 -8.9274 0.6646 H 1 LIG1 0.0232 22 H -1.0551 -8.9800 -1.0834 H 1 LIG1 0.0232 23 H 1.4608 -7.2840 -1.7961 H 1 LIG1 0.0232 24 H -0.1018 -6.9442 -2.5345 H 1 LIG1 0.0232 25 H 0.7785 -5.6706 -1.6933 H 1 LIG1 0.0232 26 H -2.0439 -4.4451 -2.0440 H 1 LIG1 0.0620 27 H -0.5696 -4.9201 1.9829 H 1 LIG1 0.0620 28 H -1.7549 -2.0009 -1.8654 H 1 LIG1 0.0621 29 H -0.2811 -2.4734 2.1690 H 1 LIG1 0.0621 30 H -2.3683 0.1179 -1.1108 H 1 LIG1 0.0241 31 H -2.9402 -0.1037 0.5397 H 1 LIG1 0.0241 32 H -1.9840 1.3076 0.1249 H 1 LIG1 0.0241 33 H 1.4036 1.5830 -0.7516 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 1 33 1 3 2 15 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 16 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 10 ar 12 5 11 ar 13 6 7 1 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 15 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 12 ar 26 10 26 1 27 11 13 ar 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE IBUPROFEN 33 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1450 1.5797 0.5262 O.3 1 LIG1 -0.4802 2 O 0.1010 -0.3142 1.7987 O.2 1 LIG1 -0.2503 3 C -0.7004 -7.1367 -1.1190 C.3 1 LIG1 -0.0427 4 C -0.2029 -6.3464 0.1088 C.3 1 LIG1 -0.0253 5 C -0.3264 -4.8404 -0.0486 C.ar 1 LIG1 -0.0471 6 C -0.5509 -2.0313 -0.3469 C.ar 1 LIG1 -0.0339 7 C -0.6610 -0.5168 -0.5236 C.3 1 LIG1 0.0784 8 C -0.3844 -8.6324 -0.9702 C.3 1 LIG1 -0.0624 9 C -2.1991 -6.9200 -1.3892 C.3 1 LIG1 -0.0624 10 C -1.3525 -4.1364 0.6145 C.ar 1 LIG1 -0.0583 11 C 0.5884 -4.1367 -0.8580 C.ar 1 LIG1 -0.0583 12 C -1.4651 -2.7408 0.4652 C.ar 1 LIG1 -0.0575 13 C 0.4762 -2.7409 -1.0066 C.ar 1 LIG1 -0.0575 14 C -2.0721 -0.0806 -0.9638 C.3 1 LIG1 -0.0482 15 C -0.1981 0.2332 0.7386 C.2 1 LIG1 0.3119 16 H -0.1525 -6.7806 -1.9925 H 1 LIG1 0.0299 17 H 0.8468 -6.5771 0.2952 H 1 LIG1 0.0316 18 H -0.7429 -6.6648 1.0017 H 1 LIG1 0.0316 19 H 0.0273 -0.2285 -1.3193 H 1 LIG1 0.0459 20 H -0.6904 -9.1895 -1.8561 H 1 LIG1 0.0232 21 H 0.6846 -8.7976 -0.8331 H 1 LIG1 0.0232 22 H -0.9007 -9.0629 -0.1116 H 1 LIG1 0.0232 23 H -2.5277 -7.4924 -2.2570 H 1 LIG1 0.0232 24 H -2.8039 -7.2317 -0.5371 H 1 LIG1 0.0232 25 H -2.4223 -5.8722 -1.5910 H 1 LIG1 0.0232 26 H -2.0588 -4.6644 1.2383 H 1 LIG1 0.0620 27 H 1.3788 -4.6668 -1.3690 H 1 LIG1 0.0620 28 H -2.2540 -2.2174 0.9846 H 1 LIG1 0.0621 29 H 1.1855 -2.2177 -1.6310 H 1 LIG1 0.0621 30 H -2.8220 -0.2910 -0.2010 H 1 LIG1 0.0241 31 H -2.1130 0.9883 -1.1761 H 1 LIG1 0.0241 32 H -2.3706 -0.6004 -1.8745 H 1 LIG1 0.0241 33 H 0.1444 2.0492 1.2932 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 1 33 1 3 2 15 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 16 1 8 4 5 1 9 4 17 1 10 4 18 1 11 5 10 ar 12 5 11 ar 13 6 7 1 14 6 12 ar 15 6 13 ar 16 7 14 1 17 7 15 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 12 ar 26 10 26 1 27 11 13 ar 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE LUMEFANTRINE 67 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.3323 0.1998 -1.0572 C.3 1 LIG1 0.0934 2 C -1.3078 -1.3174 -1.3814 C.3 1 LIG1 0.0291 3 O -0.3967 0.4969 -0.0423 O.3 1 LIG1 -0.3859 4 C -1.1063 1.1104 -2.2652 C.ar 1 LIG1 -0.0083 5 N -1.8597 -2.1911 -0.3365 N.3 1 LIG1 -0.2996 6 C -1.5207 2.4712 -2.2671 C.ar 1 LIG1 -0.0038 7 C -0.4672 0.6120 -3.4290 C.ar 1 LIG1 -0.0371 8 C -2.3471 -3.4416 -0.9309 C.3 1 LIG1 -0.0010 9 C -0.8880 -2.4553 0.7338 C.3 1 LIG1 -0.0010 10 C -1.3290 3.2745 -3.4096 C.ar 1 LIG1 -0.0078 11 C -2.1927 3.3043 -1.2496 C.ar 1 LIG1 -0.0091 12 C -0.2938 1.4177 -4.5722 C.ar 1 LIG1 0.0419 13 C -3.1383 -4.3625 0.0147 C.3 1 LIG1 -0.0405 14 C -1.4645 -2.2629 2.1448 C.3 1 LIG1 -0.0405 15 C -1.8639 4.6257 -3.1526 C.2 1 LIG1 -0.0089 16 C -0.7380 2.7513 -4.5755 C.ar 1 LIG1 -0.0350 17 C -2.4187 4.5756 -1.7983 C.ar 1 LIG1 -0.0082 18 C -2.5932 3.0390 0.0787 C.ar 1 LIG1 -0.0520 19 CL 0.4578 0.7618 -5.9798 Cl 1 LIG1 -0.0835 20 C -3.7448 -5.5679 -0.7173 C.3 1 LIG1 -0.0548 21 C -0.4313 -2.5512 3.2425 C.3 1 LIG1 -0.0548 22 C -1.8776 5.7224 -3.9420 C.2 1 LIG1 -0.0463 23 C -3.0613 5.5942 -1.0672 C.ar 1 LIG1 -0.0351 24 C -3.2377 4.0510 0.8216 C.ar 1 LIG1 -0.0428 25 C -4.5309 -6.4910 0.2204 C.3 1 LIG1 -0.0652 26 C -0.9990 -2.3511 4.6520 C.3 1 LIG1 -0.0652 27 C -1.2335 5.9041 -5.2470 C.ar 1 LIG1 -0.0244 28 C -3.4754 5.3206 0.2519 C.ar 1 LIG1 0.0416 29 C -2.0126 6.2480 -6.3710 C.ar 1 LIG1 -0.0532 30 C 0.1690 5.8061 -5.3800 C.ar 1 LIG1 -0.0532 31 CL -4.2642 6.5448 1.1768 Cl 1 LIG1 -0.0835 32 C -1.4018 6.4551 -7.6234 C.ar 1 LIG1 -0.0428 33 C 0.7809 6.0122 -6.6317 C.ar 1 LIG1 -0.0428 34 C -0.0049 6.3340 -7.7550 C.ar 1 LIG1 0.0410 35 CL 0.7434 6.5864 -9.2890 Cl 1 LIG1 -0.0835 36 H -2.3354 0.4033 -0.6880 H 1 LIG1 0.0657 37 H -1.9167 -1.4375 -2.2786 H 1 LIG1 0.0455 38 H -0.3054 -1.6485 -1.6574 H 1 LIG1 0.0455 39 H -0.5911 -0.0500 0.7035 H 1 LIG1 0.2103 40 H -0.1092 -0.4047 -3.4746 H 1 LIG1 0.0636 41 H -3.0087 -3.2000 -1.7639 H 1 LIG1 0.0426 42 H -1.5125 -3.9943 -1.3654 H 1 LIG1 0.0426 43 H -0.4866 -3.4654 0.6390 H 1 LIG1 0.0426 44 H -0.0114 -1.8178 0.6334 H 1 LIG1 0.0426 45 H -2.4916 -4.7275 0.8126 H 1 LIG1 0.0277 46 H -3.9355 -3.7919 0.4928 H 1 LIG1 0.0277 47 H -1.8253 -1.2387 2.2474 H 1 LIG1 0.0277 48 H -2.3324 -2.9054 2.2898 H 1 LIG1 0.0277 49 H -0.6221 3.3393 -5.4704 H 1 LIG1 0.0638 50 H -2.4167 2.0909 0.5565 H 1 LIG1 0.0624 51 H -4.4042 -5.2201 -1.5132 H 1 LIG1 0.0263 52 H -2.9515 -6.1389 -1.2010 H 1 LIG1 0.0263 53 H -0.0693 -3.5752 3.1436 H 1 LIG1 0.0263 54 H 0.4355 -1.9029 3.1094 H 1 LIG1 0.0263 55 H -2.3322 6.6210 -3.5534 H 1 LIG1 0.0630 56 H -3.2312 6.5702 -1.4962 H 1 LIG1 0.0638 57 H -3.5480 3.8521 1.8368 H 1 LIG1 0.0632 58 H -4.9490 -7.3360 -0.3270 H 1 LIG1 0.0230 59 H -3.8914 -6.8892 1.0087 H 1 LIG1 0.0230 60 H -5.3570 -5.9602 0.6943 H 1 LIG1 0.0230 61 H -0.2436 -2.5633 5.4088 H 1 LIG1 0.0230 62 H -1.3374 -1.3250 4.7985 H 1 LIG1 0.0230 63 H -1.8462 -3.0132 4.8331 H 1 LIG1 0.0230 64 H -3.0843 6.3473 -6.2770 H 1 LIG1 0.0624 65 H 0.7786 5.5655 -4.5211 H 1 LIG1 0.0624 66 H -2.0062 6.7092 -8.4818 H 1 LIG1 0.0632 67 H 1.8533 5.9259 -6.7277 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 36 1 5 2 5 1 6 2 37 1 7 2 38 1 8 3 39 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 9 1 13 6 10 ar 14 6 11 1 15 7 12 ar 16 7 40 1 17 8 13 1 18 8 41 1 19 8 42 1 20 9 14 1 21 9 43 1 22 9 44 1 23 10 15 1 24 10 16 ar 25 11 17 ar 26 11 18 ar 27 12 16 ar 28 12 19 1 29 13 20 1 30 13 45 1 31 13 46 1 32 14 21 1 33 14 47 1 34 14 48 1 35 15 17 1 36 15 22 2 37 16 49 1 38 17 23 ar 39 18 24 ar 40 18 50 1 41 20 25 1 42 20 51 1 43 20 52 1 44 21 26 1 45 21 53 1 46 21 54 1 47 22 27 1 48 22 55 1 49 23 28 ar 50 23 56 1 51 24 28 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 25 60 1 56 26 61 1 57 26 62 1 58 26 63 1 59 27 29 ar 60 27 30 ar 61 28 31 1 62 29 32 ar 63 29 64 1 64 30 33 ar 65 30 65 1 66 32 34 ar 67 32 66 1 68 33 34 ar 69 33 67 1 70 34 35 1 @MOLECULE LUMEFANTRINE 67 70 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6875 0.3743 -0.6699 C.3 1 LIG1 0.0934 2 C -1.7340 -0.7157 -1.0051 C.3 1 LIG1 0.0291 3 O -0.9872 1.0500 0.5339 O.3 1 LIG1 -0.3859 4 C -0.4714 1.3301 -1.8387 C.ar 1 LIG1 -0.0083 5 N -1.9490 -1.7240 0.0389 N.3 1 LIG1 -0.2996 6 C -1.3837 2.3525 -2.2345 C.ar 1 LIG1 -0.0038 7 C 0.7222 1.1731 -2.5830 C.ar 1 LIG1 -0.0371 8 C -3.2022 -2.4414 -0.2253 C.3 1 LIG1 -0.0010 9 C -0.8061 -2.6406 0.1513 C.3 1 LIG1 -0.0010 10 C -1.0621 3.1946 -3.3210 C.ar 1 LIG1 -0.0078 11 C -2.7213 2.7625 -1.7487 C.ar 1 LIG1 -0.0091 12 C 1.0124 1.9951 -3.6887 C.ar 1 LIG1 0.0419 13 C -3.6734 -3.4083 0.8739 C.3 1 LIG1 -0.0405 14 C -0.4090 -2.9688 1.6000 C.3 1 LIG1 -0.0405 15 C -2.1399 4.1816 -3.5173 C.2 1 LIG1 -0.0089 16 C 0.1180 3.0101 -4.0673 C.ar 1 LIG1 -0.0350 17 C -3.1661 3.8388 -2.5330 C.ar 1 LIG1 -0.0082 18 C -3.5580 2.2703 -0.7215 C.ar 1 LIG1 -0.0520 19 CL 2.4677 1.7545 -4.5832 Cl 1 LIG1 -0.0835 20 C -5.0807 -3.9585 0.6029 C.3 1 LIG1 -0.0548 21 C 0.7801 -3.9364 1.6740 C.3 1 LIG1 -0.0548 22 C -2.2375 5.2038 -4.3963 C.2 1 LIG1 -0.0463 23 C -4.4198 4.4465 -2.3219 C.ar 1 LIG1 -0.0351 24 C -4.8162 2.8687 -0.4997 C.ar 1 LIG1 -0.0428 25 C -5.5521 -4.9297 1.6909 C.3 1 LIG1 -0.0652 26 C 1.1899 -4.2563 3.1158 C.3 1 LIG1 -0.0652 27 C -1.2134 5.7076 -5.3180 C.ar 1 LIG1 -0.0244 28 C -5.2469 3.9516 -1.2947 C.ar 1 LIG1 0.0416 29 C -1.4889 5.7774 -6.6993 C.ar 1 LIG1 -0.0532 30 C 0.0248 6.1841 -4.8340 C.ar 1 LIG1 -0.0532 31 CL -6.7888 4.6710 -1.0089 Cl 1 LIG1 -0.0835 32 C -0.5248 6.2848 -7.5924 C.ar 1 LIG1 -0.0428 33 C 0.9900 6.6909 -5.7258 C.ar 1 LIG1 -0.0428 34 C 0.7165 6.7388 -7.1063 C.ar 1 LIG1 0.0410 35 CL 1.8980 7.3590 -8.1999 Cl 1 LIG1 -0.0835 36 H 0.2679 -0.1098 -0.4715 H 1 LIG1 0.0657 37 H -2.6776 -0.2289 -1.2421 H 1 LIG1 0.0455 38 H -1.4413 -1.2180 -1.9286 H 1 LIG1 0.0455 39 H -0.2565 1.6067 0.7549 H 1 LIG1 0.2103 40 H 1.4294 0.4017 -2.3146 H 1 LIG1 0.0636 41 H -3.9978 -1.7081 -0.3651 H 1 LIG1 0.0426 42 H -3.1268 -2.9795 -1.1716 H 1 LIG1 0.0426 43 H -1.0085 -3.5619 -0.3971 H 1 LIG1 0.0426 44 H 0.0732 -2.2230 -0.3369 H 1 LIG1 0.0426 45 H -2.9818 -4.2470 0.9532 H 1 LIG1 0.0277 46 H -3.6655 -2.8962 1.8369 H 1 LIG1 0.0277 47 H -0.1531 -2.0418 2.1149 H 1 LIG1 0.0277 48 H -1.2490 -3.3935 2.1469 H 1 LIG1 0.0277 49 H 0.3477 3.6134 -4.9295 H 1 LIG1 0.0638 50 H -3.2798 1.4443 -0.0924 H 1 LIG1 0.0624 51 H -5.7892 -3.1328 0.5282 H 1 LIG1 0.0263 52 H -5.0952 -4.4661 -0.3623 H 1 LIG1 0.0263 53 H 0.5287 -4.8639 1.1583 H 1 LIG1 0.0263 54 H 1.6331 -3.5100 1.1447 H 1 LIG1 0.0263 55 H -3.1329 5.8063 -4.3745 H 1 LIG1 0.0630 56 H -4.7503 5.2761 -2.9284 H 1 LIG1 0.0638 57 H -5.4550 2.4918 0.2856 H 1 LIG1 0.0632 58 H -6.5528 -5.3026 1.4717 H 1 LIG1 0.0230 59 H -4.8861 -5.7896 1.7671 H 1 LIG1 0.0230 60 H -5.5849 -4.4429 2.6660 H 1 LIG1 0.0230 61 H 2.0352 -4.9445 3.1359 H 1 LIG1 0.0230 62 H 1.4834 -3.3532 3.6515 H 1 LIG1 0.0230 63 H 0.3700 -4.7207 3.6645 H 1 LIG1 0.0230 64 H -2.4404 5.4349 -7.0795 H 1 LIG1 0.0624 65 H 0.2393 6.1561 -3.7754 H 1 LIG1 0.0624 66 H -0.7399 6.3269 -8.6500 H 1 LIG1 0.0632 67 H 1.9383 7.0450 -5.3490 H 1 LIG1 0.0632 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 36 1 5 2 5 1 6 2 37 1 7 2 38 1 8 3 39 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 9 1 13 6 10 ar 14 6 11 1 15 7 12 ar 16 7 40 1 17 8 13 1 18 8 41 1 19 8 42 1 20 9 14 1 21 9 43 1 22 9 44 1 23 10 15 1 24 10 16 ar 25 11 17 ar 26 11 18 ar 27 12 16 ar 28 12 19 1 29 13 20 1 30 13 45 1 31 13 46 1 32 14 21 1 33 14 47 1 34 14 48 1 35 15 17 1 36 15 22 2 37 16 49 1 38 17 23 ar 39 18 24 ar 40 18 50 1 41 20 25 1 42 20 51 1 43 20 52 1 44 21 26 1 45 21 53 1 46 21 54 1 47 22 27 1 48 22 55 1 49 23 28 ar 50 23 56 1 51 24 28 ar 52 24 57 1 53 25 58 1 54 25 59 1 55 25 60 1 56 26 61 1 57 26 62 1 58 26 63 1 59 27 29 ar 60 27 30 ar 61 28 31 1 62 29 32 ar 63 29 64 1 64 30 33 ar 65 30 65 1 66 32 34 ar 67 32 66 1 68 33 34 ar 69 33 67 1 70 34 35 1 @MOLECULE LORAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.0784 -6.6755 -0.8154 Cl 1 LIG1 -0.0835 2 CL 3.5663 -2.2708 -0.5903 Cl 1 LIG1 -0.0829 3 O -2.0703 -0.6962 -0.8235 O.3 1 LIG1 -0.3636 4 O -0.3668 1.0805 1.4209 O.2 1 LIG1 -0.2705 5 N 0.0182 -1.1233 1.3536 N.am 1 LIG1 -0.2812 6 N 0.1657 -0.4156 -1.5907 N.2 1 LIG1 -0.2428 7 C 0.2990 -2.6563 -0.6106 C.ar 1 LIG1 0.0232 8 C 0.6819 -1.5848 -1.5806 C.2 1 LIG1 0.0793 9 C 0.0103 -2.4128 0.7641 C.ar 1 LIG1 0.0428 10 C 1.7201 -1.8666 -2.6020 C.ar 1 LIG1 0.0190 11 C -0.8677 0.0250 -0.6728 C.3 1 LIG1 0.2246 12 C 0.2558 -3.9920 -1.0781 C.ar 1 LIG1 -0.0324 13 C -0.3745 0.0280 0.7856 C.2 1 LIG1 0.2686 14 C -0.2646 -3.4913 1.6309 C.ar 1 LIG1 -0.0385 15 C -0.0401 -5.0600 -0.2116 C.ar 1 LIG1 0.0417 16 C -0.2952 -4.8105 1.1470 C.ar 1 LIG1 -0.0416 17 C 3.0509 -2.2018 -2.2418 C.ar 1 LIG1 0.0501 18 C 1.3618 -1.7995 -3.9674 C.ar 1 LIG1 -0.0512 19 C 3.9977 -2.4739 -3.2500 C.ar 1 LIG1 -0.0427 20 C 2.3149 -2.0723 -4.9668 C.ar 1 LIG1 -0.0611 21 C 3.6325 -2.4114 -4.6081 C.ar 1 LIG1 -0.0603 22 H -1.0883 1.0634 -0.9238 H 1 LIG1 0.0952 23 H 0.2302 -1.0828 2.3395 H 1 LIG1 0.1550 24 H 0.4592 -4.2139 -2.1159 H 1 LIG1 0.0639 25 H -0.4665 -3.3089 2.6765 H 1 LIG1 0.0637 26 H -0.5159 -5.6279 1.8177 H 1 LIG1 0.0633 27 H 0.3521 -1.5435 -4.2554 H 1 LIG1 0.0625 28 H 5.0123 -2.7286 -2.9808 H 1 LIG1 0.0632 29 H 2.0346 -2.0221 -6.0088 H 1 LIG1 0.0618 30 H 4.3644 -2.6204 -5.3745 H 1 LIG1 0.0618 31 H -2.3459 -0.6192 -1.7239 H 1 LIG1 0.2125 @BOND 1 1 15 1 2 2 17 1 3 3 31 1 4 3 11 1 5 4 13 2 6 5 9 1 7 5 13 am 8 5 23 1 9 6 8 2 10 6 11 1 11 7 8 1 12 7 9 ar 13 7 12 ar 14 8 10 1 15 9 14 ar 16 10 17 ar 17 10 18 ar 18 11 13 1 19 11 22 1 20 12 15 ar 21 12 24 1 22 14 16 ar 23 14 25 1 24 15 16 ar 25 16 26 1 26 17 19 ar 27 18 20 ar 28 18 27 1 29 19 21 ar 30 19 28 1 31 20 21 ar 32 20 29 1 33 21 30 1 @MOLECULE LORAZEPAM 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.9378 -5.4567 1.1512 Cl 1 LIG1 -0.0835 2 CL -0.3925 -3.8862 -3.2131 Cl 1 LIG1 -0.0829 3 O 0.4153 0.3211 0.7949 O.3 1 LIG1 -0.3636 4 O -2.7641 0.1140 -0.1597 O.2 1 LIG1 -0.2705 5 N -1.6879 -1.8116 0.2226 N.am 1 LIG1 -0.2812 6 N 0.3418 -0.3468 -1.4924 N.2 1 LIG1 -0.2428 7 C 0.6360 -2.5203 -0.4040 C.ar 1 LIG1 0.0232 8 C 0.7961 -1.5405 -1.5225 C.2 1 LIG1 0.0793 9 C -0.5463 -2.6373 0.3847 C.ar 1 LIG1 0.0428 10 C 1.5199 -1.9502 -2.7507 C.ar 1 LIG1 0.0190 11 C -0.3772 0.2189 -0.3673 C.3 1 LIG1 0.2246 12 C 1.7089 -3.4050 -0.1380 C.ar 1 LIG1 -0.0324 13 C -1.7062 -0.5088 -0.1002 C.2 1 LIG1 0.2686 14 C -0.6432 -3.6437 1.3685 C.ar 1 LIG1 -0.0385 15 C 1.6119 -4.3925 0.8592 C.ar 1 LIG1 0.0417 16 C 0.4317 -4.5164 1.6104 C.ar 1 LIG1 -0.0416 17 C 1.0607 -3.0147 -3.5688 C.ar 1 LIG1 0.0501 18 C 2.6992 -1.2563 -3.1042 C.ar 1 LIG1 -0.0512 19 C 1.7919 -3.3743 -4.7191 C.ar 1 LIG1 -0.0427 20 C 3.4219 -1.6226 -4.2553 C.ar 1 LIG1 -0.0611 21 C 2.9693 -2.6830 -5.0619 C.ar 1 LIG1 -0.0603 22 H -0.6404 1.2376 -0.6553 H 1 LIG1 0.0952 23 H -2.5742 -2.2159 0.4874 H 1 LIG1 0.1550 24 H 2.6244 -3.3397 -0.7084 H 1 LIG1 0.0639 25 H -1.5454 -3.7447 1.9545 H 1 LIG1 0.0637 26 H 0.3497 -5.2777 2.3723 H 1 LIG1 0.0633 27 H 3.0584 -0.4421 -2.4908 H 1 LIG1 0.0625 28 H 1.4458 -4.1834 -5.3455 H 1 LIG1 0.0632 29 H 4.3240 -1.0901 -4.5189 H 1 LIG1 0.0618 30 H 3.5232 -2.9643 -5.9455 H 1 LIG1 0.0618 31 H 0.4045 -0.5169 1.2314 H 1 LIG1 0.2125 @BOND 1 1 15 1 2 2 17 1 3 3 31 1 4 3 11 1 5 4 13 2 6 5 9 1 7 5 13 am 8 5 23 1 9 6 8 2 10 6 11 1 11 7 8 1 12 7 9 ar 13 7 12 ar 14 8 10 1 15 9 14 ar 16 10 17 ar 17 10 18 ar 18 11 13 1 19 11 22 1 20 12 15 ar 21 12 24 1 22 14 16 ar 23 14 25 1 24 15 16 ar 25 16 26 1 26 17 19 ar 27 18 20 ar 28 18 27 1 29 19 21 ar 30 19 28 1 31 20 21 ar 32 20 29 1 33 21 30 1 @MOLECULE DOBUTAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1960 1.4880 0.4781 C.ar 1 LIG1 0.1585 2 C -0.0895 0.1306 0.1023 C.ar 1 LIG1 0.1582 3 C 0.9574 2.2969 0.5229 C.ar 1 LIG1 -0.0133 4 C 8.7734 5.6050 4.5039 C.ar 1 LIG1 -0.0436 5 C 1.1702 -0.4092 -0.2258 C.ar 1 LIG1 -0.0163 6 C 8.5262 6.9803 4.3092 C.ar 1 LIG1 -0.0170 7 C 2.2182 1.7570 0.1935 C.ar 1 LIG1 -0.0425 8 C 7.6348 4.6046 4.3962 C.3 1 LIG1 -0.0238 9 O -1.4092 2.0272 0.8004 O.3 1 LIG1 -0.5033 10 C 9.5793 7.9110 4.4070 C.ar 1 LIG1 0.1171 11 C 2.3210 0.4011 -0.1801 C.ar 1 LIG1 -0.0549 12 N 5.2932 3.4606 1.6285 N.3 1 LIG1 -0.3154 13 O -1.1976 -0.6670 0.0539 O.3 1 LIG1 -0.5033 14 H 6.9218 5.2905 2.4978 H 1 LIG1 0.0313 15 O 9.3327 9.2392 4.2157 O.3 1 LIG1 -0.5068 16 C 11.1343 6.0971 4.8988 C.ar 1 LIG1 -0.0581 17 C 10.0814 5.1667 4.8010 C.ar 1 LIG1 -0.0583 18 C 7.1859 4.3307 2.9451 C.3 1 LIG1 -0.0273 19 C 5.9249 3.4450 2.9390 C.3 1 LIG1 -0.0012 20 C 10.8843 7.4690 4.7018 C.ar 1 LIG1 -0.0202 21 C 4.1147 2.6095 1.6330 C.3 1 LIG1 -0.0001 22 C 3.4577 2.6293 0.2465 C.3 1 LIG1 -0.0150 23 C 8.3186 3.7049 2.1079 C.3 1 LIG1 -0.0610 24 H 0.8770 3.3347 0.8121 H 1 LIG1 0.0658 25 H 1.2595 -1.4466 -0.5132 H 1 LIG1 0.0655 26 H 7.5268 7.3226 4.0823 H 1 LIG1 0.0657 27 H 6.7965 4.9952 4.9745 H 1 LIG1 0.0316 28 H 7.9231 3.6703 4.8801 H 1 LIG1 0.0316 29 H -1.3605 2.9408 1.0346 H 1 LIG1 0.2923 30 H 3.2827 -0.0219 -0.4315 H 1 LIG1 0.0621 31 H 5.9486 3.1343 0.9325 H 1 LIG1 0.1220 32 H -1.0073 -1.5537 -0.2097 H 1 LIG1 0.2923 33 H 10.1045 9.7772 4.3028 H 1 LIG1 0.2921 34 H 12.1345 5.7579 5.1246 H 1 LIG1 0.0619 35 H 10.2823 4.1160 4.9511 H 1 LIG1 0.0620 36 H 5.2065 3.8163 3.6713 H 1 LIG1 0.0427 37 H 6.1787 2.4233 3.2257 H 1 LIG1 0.0427 38 H 11.6962 8.1773 4.7780 H 1 LIG1 0.0654 39 H 3.4094 2.9622 2.3869 H 1 LIG1 0.0427 40 H 4.3975 1.5899 1.8985 H 1 LIG1 0.0427 41 H 4.1648 2.2878 -0.5110 H 1 LIG1 0.0325 42 H 3.1852 3.6501 -0.0257 H 1 LIG1 0.0325 43 H 9.1898 4.3584 2.0620 H 1 LIG1 0.0233 44 H 8.6401 2.7515 2.5278 H 1 LIG1 0.0233 45 H 8.0036 3.5253 1.0800 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 5 ar 5 2 13 1 6 3 7 ar 7 3 24 1 8 4 8 1 9 4 6 ar 10 4 17 ar 11 5 11 ar 12 5 25 1 13 6 10 ar 14 6 26 1 15 7 11 ar 16 7 22 1 17 8 18 1 18 8 27 1 19 8 28 1 20 9 29 1 21 10 15 1 22 10 20 ar 23 11 30 1 24 12 21 1 25 12 19 1 26 12 31 1 27 13 32 1 28 14 18 1 29 15 33 1 30 16 17 ar 31 16 20 ar 32 16 34 1 33 17 35 1 34 18 19 1 35 18 23 1 36 19 36 1 37 19 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE DOBUTAMINE 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2081 1.1732 -0.3119 C.ar 1 LIG1 0.1585 2 C 0.0195 -0.1353 0.1854 C.ar 1 LIG1 0.1582 3 C 1.4846 1.7684 -0.2563 C.ar 1 LIG1 -0.0133 4 C 8.8499 5.4611 4.4912 C.ar 1 LIG1 -0.0436 5 C 1.1088 -0.8399 0.7358 C.ar 1 LIG1 -0.0163 6 C 9.1294 6.8423 4.5663 C.ar 1 LIG1 -0.0170 7 C 2.5752 1.0629 0.2935 C.ar 1 LIG1 -0.0425 8 C 7.4184 4.9758 4.3358 C.3 1 LIG1 -0.0238 9 O -0.8372 1.8709 -0.8477 O.3 1 LIG1 -0.5033 10 C 10.4576 7.2899 4.7087 C.ar 1 LIG1 0.1171 11 C 2.3830 -0.2429 0.7903 C.ar 1 LIG1 -0.0549 12 N 5.4753 3.0977 1.6595 N.3 1 LIG1 -0.3154 13 O -1.2112 -0.7267 0.1391 O.3 1 LIG1 -0.5033 14 H 7.8031 3.7127 2.6510 H 1 LIG1 0.0313 15 O 10.7206 8.6270 4.7778 O.3 1 LIG1 -0.5068 16 C 11.2357 4.9780 4.7066 C.ar 1 LIG1 -0.0581 17 C 9.9079 4.5306 4.5637 C.ar 1 LIG1 -0.0583 18 C 7.0812 4.4888 2.9107 C.3 1 LIG1 -0.0273 19 C 5.6763 3.8557 2.8852 C.3 1 LIG1 -0.0012 20 C 11.5114 6.3572 4.7788 C.ar 1 LIG1 -0.0202 21 C 4.1504 2.4996 1.6537 C.3 1 LIG1 -0.0001 22 C 3.9464 1.7080 0.3553 C.3 1 LIG1 -0.0150 23 C 7.2047 5.6254 1.8774 C.3 1 LIG1 -0.0610 24 H 1.6292 2.7699 -0.6348 H 1 LIG1 0.0658 25 H 0.9720 -1.8406 1.1188 H 1 LIG1 0.0655 26 H 8.3253 7.5618 4.5106 H 1 LIG1 0.0657 27 H 6.7304 5.7691 4.6316 H 1 LIG1 0.0316 28 H 7.2652 4.1652 5.0495 H 1 LIG1 0.0316 29 H -0.5947 2.7327 -1.1482 H 1 LIG1 0.2923 30 H 3.2117 -0.7899 1.2156 H 1 LIG1 0.0621 31 H 6.1790 2.3768 1.5838 H 1 LIG1 0.1220 32 H -1.2189 -1.5999 0.4987 H 1 LIG1 0.2923 33 H 11.6405 8.8208 4.8720 H 1 LIG1 0.2921 34 H 12.0431 4.2627 4.7605 H 1 LIG1 0.0619 35 H 9.7032 3.4714 4.5080 H 1 LIG1 0.0620 36 H 4.9105 4.6267 2.9827 H 1 LIG1 0.0427 37 H 5.5608 3.1780 3.7324 H 1 LIG1 0.0427 38 H 12.5319 6.6939 4.8880 H 1 LIG1 0.0654 39 H 3.3943 3.2816 1.7383 H 1 LIG1 0.0427 40 H 4.0395 1.8402 2.5157 H 1 LIG1 0.0427 41 H 4.7082 0.9325 0.2624 H 1 LIG1 0.0325 42 H 4.0690 2.3640 -0.5079 H 1 LIG1 0.0325 43 H 8.2161 6.0308 1.8465 H 1 LIG1 0.0233 44 H 6.9717 5.2760 0.8714 H 1 LIG1 0.0233 45 H 6.5243 6.4454 2.1086 H 1 LIG1 0.0233 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 5 ar 5 2 13 1 6 3 7 ar 7 3 24 1 8 4 8 1 9 4 6 ar 10 4 17 ar 11 5 11 ar 12 5 25 1 13 6 10 ar 14 6 26 1 15 7 11 ar 16 7 22 1 17 8 18 1 18 8 27 1 19 8 28 1 20 9 29 1 21 10 15 1 22 10 20 ar 23 11 30 1 24 12 21 1 25 12 19 1 26 12 31 1 27 13 32 1 28 14 18 1 29 15 33 1 30 16 17 ar 31 16 20 ar 32 16 34 1 33 17 35 1 34 18 19 1 35 18 23 1 36 19 36 1 37 19 37 1 38 20 38 1 39 21 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE BACLOFEN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -5.9314 -4.4601 -0.8317 Cl 1 LIG1 -0.0835 2 O -0.7779 1.2444 -0.1585 O.3 1 LIG1 -0.4806 3 O -0.6414 -0.5803 -1.5485 O.2 1 LIG1 -0.2510 4 N 0.2605 -4.5453 1.7477 N.3 1 LIG1 -0.3294 5 C -0.4110 -2.4149 0.6933 C.3 1 LIG1 0.0065 6 C -1.8014 -2.9272 0.3161 C.ar 1 LIG1 -0.0425 7 C -0.3799 -0.8769 0.8659 C.3 1 LIG1 0.0527 8 C 0.1314 -3.1149 1.9568 C.3 1 LIG1 0.0004 9 C -2.0006 -3.5870 -0.9164 C.ar 1 LIG1 -0.0569 10 C -2.8971 -2.7498 1.1903 C.ar 1 LIG1 -0.0569 11 C -0.6171 -0.0829 -0.4244 C.2 1 LIG1 0.3053 12 C -3.2783 -4.0609 -1.2718 C.ar 1 LIG1 -0.0431 13 C -4.1746 -3.2241 0.8350 C.ar 1 LIG1 -0.0431 14 C -4.3661 -3.8795 -0.3964 C.ar 1 LIG1 0.0410 15 H 0.2716 -2.6664 -0.1209 H 1 LIG1 0.0366 16 H 0.6002 -0.5781 1.2392 H 1 LIG1 0.0384 17 H -1.1010 -0.5609 1.6205 H 1 LIG1 0.0384 18 H 1.1135 -2.7191 2.2173 H 1 LIG1 0.0428 19 H -0.5221 -2.9344 2.8107 H 1 LIG1 0.0428 20 H -1.1738 -3.7298 -1.5969 H 1 LIG1 0.0621 21 H -2.7628 -2.2489 2.1376 H 1 LIG1 0.0621 22 H 0.5552 -4.9921 2.6044 H 1 LIG1 0.1182 23 H -0.6421 -4.9347 1.5139 H 1 LIG1 0.1182 24 H -3.4223 -4.5629 -2.2172 H 1 LIG1 0.0632 25 H -5.0073 -3.0840 1.5085 H 1 LIG1 0.0632 26 H -0.9191 1.7503 -0.9439 H 1 LIG1 0.2951 @BOND 1 1 14 1 2 2 11 1 3 2 26 1 4 3 11 2 5 4 8 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 15 1 12 6 9 ar 13 6 10 ar 14 7 11 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 12 ar 20 9 20 1 21 10 13 ar 22 10 21 1 23 12 14 ar 24 12 24 1 25 13 14 ar 26 13 25 1 @MOLECULE BACLOFEN 26 26 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -6.0237 -4.3910 -0.5613 Cl 1 LIG1 -0.0835 2 O -0.4826 0.9233 -1.1680 O.3 1 LIG1 -0.4806 3 O -1.5297 0.2694 0.7702 O.2 1 LIG1 -0.2510 4 N 0.3458 -4.5533 1.5872 N.3 1 LIG1 -0.3294 5 C -0.3975 -2.4033 0.6133 C.3 1 LIG1 0.0065 6 C -1.8097 -2.9066 0.3128 C.ar 1 LIG1 -0.0425 7 C 0.0283 -1.2577 -0.3368 C.3 1 LIG1 0.0527 8 C 0.6385 -3.5470 0.5827 C.3 1 LIG1 0.0004 9 C -2.1136 -3.5000 -0.9329 C.ar 1 LIG1 -0.0569 10 C -2.8267 -2.7803 1.2843 C.ar 1 LIG1 -0.0569 11 C -0.7617 0.0451 -0.1633 C.2 1 LIG1 0.3053 12 C -3.4172 -3.9593 -1.2031 C.ar 1 LIG1 -0.0431 13 C -4.1305 -3.2391 1.0139 C.ar 1 LIG1 -0.0431 14 C -4.4264 -3.8289 -0.2300 C.ar 1 LIG1 0.0410 15 H -0.3934 -2.0040 1.6294 H 1 LIG1 0.0366 16 H -0.0327 -1.5800 -1.3769 H 1 LIG1 0.0384 17 H 1.0755 -1.0125 -0.1563 H 1 LIG1 0.0384 18 H 0.6696 -4.0191 -0.3996 H 1 LIG1 0.0428 19 H 1.6366 -3.1539 0.7786 H 1 LIG1 0.0428 20 H -1.3477 -3.6064 -1.6867 H 1 LIG1 0.0621 21 H -2.6119 -2.3275 2.2412 H 1 LIG1 0.0621 22 H 1.0675 -5.2600 1.5856 H 1 LIG1 0.1182 23 H 0.3533 -4.1344 2.5063 H 1 LIG1 0.1182 24 H -3.6413 -4.4119 -2.1578 H 1 LIG1 0.0632 25 H -4.9028 -3.1374 1.7620 H 1 LIG1 0.0632 26 H -0.9566 1.7350 -1.0733 H 1 LIG1 0.2951 @BOND 1 1 14 1 2 2 11 1 3 2 26 1 4 3 11 2 5 4 8 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 15 1 12 6 9 ar 13 6 10 ar 14 7 11 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 12 ar 20 9 20 1 21 10 13 ar 22 10 21 1 23 12 14 ar 24 12 24 1 25 13 14 ar 26 13 25 1 @MOLECULE TEMAZEPAM 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.0688 -6.8074 -0.7690 Cl 1 LIG1 -0.0835 2 O -2.3731 -1.2712 -1.3766 O.3 1 LIG1 -0.3636 3 O -1.2865 0.9817 0.8039 O.2 1 LIG1 -0.2702 4 N -0.4739 -1.1239 1.0594 N.am 1 LIG1 -0.2701 5 N -0.1240 -0.6648 -1.9154 N.2 1 LIG1 -0.2428 6 C -0.3207 -2.4655 0.5736 C.ar 1 LIG1 0.0453 7 C 0.1680 -2.7670 -0.7336 C.ar 1 LIG1 0.0234 8 C 0.5657 -1.7239 -1.7252 C.2 1 LIG1 0.0780 9 C -1.3284 -0.3452 -1.1711 C.3 1 LIG1 0.2248 10 C -1.0178 -0.1210 0.3225 C.2 1 LIG1 0.2709 11 C 1.8017 -1.9027 -2.5323 C.ar 1 LIG1 0.0007 12 C 0.2737 -4.1222 -1.1285 C.ar 1 LIG1 -0.0324 13 C -0.6696 -3.5312 1.4399 C.ar 1 LIG1 -0.0383 14 C -0.1634 -0.8555 2.4704 C.3 1 LIG1 0.0084 15 C -0.0773 -5.1667 -0.2563 C.ar 1 LIG1 0.0417 16 C -0.5487 -4.8705 1.0317 C.ar 1 LIG1 -0.0416 17 C 2.9609 -2.4547 -1.9403 C.ar 1 LIG1 -0.0526 18 C 1.8375 -1.5070 -3.8897 C.ar 1 LIG1 -0.0526 19 C 4.1359 -2.6192 -2.6993 C.ar 1 LIG1 -0.0611 20 C 3.0142 -1.6728 -4.6461 C.ar 1 LIG1 -0.0611 21 C 4.1626 -2.2297 -4.0519 C.ar 1 LIG1 -0.0617 22 H -1.6820 0.6123 -1.5560 H 1 LIG1 0.0952 23 H 0.6286 -4.3742 -2.1177 H 1 LIG1 0.0639 24 H -1.0522 -3.3332 2.4303 H 1 LIG1 0.0637 25 H 0.3051 0.1210 2.6054 H 1 LIG1 0.0433 26 H -1.0713 -0.8846 3.0742 H 1 LIG1 0.0433 27 H 0.5385 -1.5864 2.8735 H 1 LIG1 0.0433 28 H -0.8241 -5.6681 1.7060 H 1 LIG1 0.0633 29 H 2.9598 -2.7529 -0.9016 H 1 LIG1 0.0624 30 H 0.9645 -1.0796 -4.3618 H 1 LIG1 0.0624 31 H 5.0182 -3.0429 -2.2425 H 1 LIG1 0.0618 32 H 3.0353 -1.3720 -5.6833 H 1 LIG1 0.0618 33 H -2.5295 -1.3333 -2.3064 H 1 LIG1 0.2125 34 H 5.0644 -2.3559 -4.6329 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 33 1 3 2 9 1 4 3 10 2 5 4 6 1 6 4 10 am 7 4 14 1 8 5 8 2 9 5 9 1 10 6 7 ar 11 6 13 ar 12 7 8 1 13 7 12 ar 14 8 11 1 15 9 10 1 16 9 22 1 17 11 17 ar 18 11 18 ar 19 12 15 ar 20 12 23 1 21 13 16 ar 22 13 24 1 23 14 25 1 24 14 26 1 25 14 27 1 26 15 16 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 21 ar 33 19 31 1 34 20 21 ar 35 20 32 1 36 21 34 1 @MOLECULE TEMAZEPAM 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.5992 -5.6910 1.2656 Cl 1 LIG1 -0.0835 2 O 0.6828 0.0817 1.0832 O.3 1 LIG1 -0.3636 3 O -2.3911 0.4917 -0.0876 O.2 1 LIG1 -0.2702 4 N -1.6746 -1.6576 0.0776 N.am 1 LIG1 -0.2701 5 N 0.6804 -0.3140 -1.2781 N.2 1 LIG1 -0.2428 6 C -0.6198 -2.6003 0.3196 C.ar 1 LIG1 0.0453 7 C 0.6277 -2.5671 -0.3748 C.ar 1 LIG1 0.0234 8 C 0.9647 -1.5518 -1.4169 C.2 1 LIG1 0.0780 9 C -0.0260 0.2220 -0.1294 C.3 1 LIG1 0.2248 10 C -1.4658 -0.3216 -0.0467 C.2 1 LIG1 0.2709 11 C 1.6566 -1.9714 -2.6642 C.ar 1 LIG1 0.0007 12 C 1.6125 -3.5334 -0.0583 C.ar 1 LIG1 -0.0324 13 C -0.8385 -3.6079 1.2917 C.ar 1 LIG1 -0.0383 14 C -3.0619 -2.1403 0.1167 C.3 1 LIG1 0.0084 15 C 1.3783 -4.5257 0.9087 C.ar 1 LIG1 0.0417 16 C 0.1491 -4.5638 1.5845 C.ar 1 LIG1 -0.0416 17 C 1.3092 -3.1895 -3.2921 C.ar 1 LIG1 -0.0526 18 C 2.6524 -1.1514 -3.2443 C.ar 1 LIG1 -0.0526 19 C 1.9575 -3.5871 -4.4776 C.ar 1 LIG1 -0.0611 20 C 3.2989 -1.5517 -4.4300 C.ar 1 LIG1 -0.0611 21 C 2.9527 -2.7694 -5.0460 C.ar 1 LIG1 -0.0617 22 H -0.1174 1.2942 -0.3082 H 1 LIG1 0.0952 23 H 2.5690 -3.5199 -0.5615 H 1 LIG1 0.0639 24 H -1.7681 -3.6522 1.8399 H 1 LIG1 0.0637 25 H -3.6861 -1.6449 -0.6291 H 1 LIG1 0.0433 26 H -3.1222 -3.2078 -0.0985 H 1 LIG1 0.0433 27 H -3.5011 -1.9647 1.0996 H 1 LIG1 0.0433 28 H -0.0365 -5.3215 2.3316 H 1 LIG1 0.0633 29 H 0.5430 -3.8260 -2.8730 H 1 LIG1 0.0624 30 H 2.9313 -0.2146 -2.7832 H 1 LIG1 0.0624 31 H 1.6894 -4.5195 -4.9524 H 1 LIG1 0.0618 32 H 4.0609 -0.9234 -4.8671 H 1 LIG1 0.0618 33 H 0.5886 -0.8110 1.3784 H 1 LIG1 0.2125 34 H 3.4489 -3.0751 -5.9554 H 1 LIG1 0.0618 @BOND 1 1 15 1 2 2 33 1 3 2 9 1 4 3 10 2 5 4 6 1 6 4 10 am 7 4 14 1 8 5 8 2 9 5 9 1 10 6 7 ar 11 6 13 ar 12 7 8 1 13 7 12 ar 14 8 11 1 15 9 10 1 16 9 22 1 17 11 17 ar 18 11 18 ar 19 12 15 ar 20 12 23 1 21 13 16 ar 22 13 24 1 23 14 25 1 24 14 26 1 25 14 27 1 26 15 16 ar 27 16 28 1 28 17 19 ar 29 17 29 1 30 18 20 ar 31 18 30 1 32 19 21 ar 33 19 31 1 34 20 21 ar 35 20 32 1 36 21 34 1 @MOLECULE OXPRENOLOL 42 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0182 0.8339 0.7286 O.3 1 LIG1 -0.4857 2 O 0.1543 -2.4758 1.9162 O.3 1 LIG1 -0.3872 3 O 0.4939 3.3240 -0.0456 O.3 1 LIG1 -0.4843 4 N -2.3554 -1.6262 0.4630 N.3 1 LIG1 -0.3112 5 C -0.9610 -1.3482 0.1195 C.3 1 LIG1 0.0254 6 C -0.1037 -1.1902 1.3867 C.3 1 LIG1 0.1015 7 C -3.2381 -1.9068 -0.6722 C.3 1 LIG1 0.0021 8 C 1.2478 -0.5199 1.0948 C.3 1 LIG1 0.1168 9 C -4.6125 -2.3499 -0.1538 C.3 1 LIG1 -0.0499 10 C -3.3703 -0.6977 -1.6150 C.3 1 LIG1 -0.0499 11 C 2.0993 1.6202 0.3876 C.ar 1 LIG1 0.1620 12 C 1.8206 2.9448 -0.0227 C.ar 1 LIG1 0.1624 13 C 3.4433 1.1702 0.4305 C.ar 1 LIG1 -0.0163 14 C 2.8901 3.8027 -0.3851 C.ar 1 LIG1 -0.0163 15 C 4.4961 2.0299 0.0687 C.ar 1 LIG1 -0.0581 16 C 4.2196 3.3457 -0.3390 C.ar 1 LIG1 -0.0581 17 C 0.1711 4.6427 -0.4622 C.3 1 LIG1 0.1077 18 C -1.3283 4.8441 -0.4401 C.2 1 LIG1 -0.0542 19 C -1.9604 5.7813 0.2823 C.2 1 LIG1 -0.0995 20 H -0.9074 -0.4256 -0.4580 H 1 LIG1 0.0450 21 H -0.5528 -2.1366 -0.5145 H 1 LIG1 0.0450 22 H -0.6364 -0.6025 2.1361 H 1 LIG1 0.0640 23 H -2.8232 -2.7378 -1.2442 H 1 LIG1 0.0455 24 H -2.3841 -2.4030 1.1165 H 1 LIG1 0.1223 25 H 1.7669 -1.0543 0.2970 H 1 LIG1 0.0723 26 H 1.8738 -0.5507 1.9884 H 1 LIG1 0.0723 27 H -5.2788 -2.6057 -0.9781 H 1 LIG1 0.0245 28 H -4.5288 -3.2306 0.4838 H 1 LIG1 0.0245 29 H -5.0913 -1.5610 0.4276 H 1 LIG1 0.0245 30 H -4.0890 -0.9015 -2.4091 H 1 LIG1 0.0245 31 H -3.7131 0.1881 -1.0790 H 1 LIG1 0.0245 32 H -2.4255 -0.4531 -2.1000 H 1 LIG1 0.0245 33 H 0.6394 -2.3777 2.7213 H 1 LIG1 0.2100 34 H 3.6949 0.1673 0.7396 H 1 LIG1 0.0655 35 H 2.7176 4.8194 -0.7034 H 1 LIG1 0.0655 36 H 5.5170 1.6788 0.1045 H 1 LIG1 0.0619 37 H 5.0278 4.0062 -0.6168 H 1 LIG1 0.0619 38 H 0.6465 5.3754 0.1923 H 1 LIG1 0.0742 39 H 0.5206 4.8152 -1.4811 H 1 LIG1 0.0742 40 H -1.9074 4.1735 -1.0581 H 1 LIG1 0.0600 41 H -1.4148 6.4691 0.9117 H 1 LIG1 0.0533 42 H -3.0363 5.8719 0.2529 H 1 LIG1 0.0533 @BOND 1 1 8 1 2 1 11 1 3 2 33 1 4 2 6 1 5 3 12 1 6 3 17 1 7 4 5 1 8 4 7 1 9 4 24 1 10 5 20 1 11 5 21 1 12 5 6 1 13 6 8 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 12 ar 27 11 13 ar 28 12 14 ar 29 13 15 ar 30 13 34 1 31 14 16 ar 32 14 35 1 33 15 16 ar 34 15 36 1 35 16 37 1 36 17 18 1 37 17 38 1 38 17 39 1 39 18 19 2 40 18 40 1 41 19 41 1 42 19 42 1 @MOLECULE OXPRENOLOL 42 42 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0638 0.7219 0.5954 O.3 1 LIG1 -0.4857 2 O -0.5146 -0.9208 2.5186 O.3 1 LIG1 -0.3872 3 O 0.6046 3.2519 -0.0810 O.3 1 LIG1 -0.4843 4 N -2.2516 -1.9485 0.1599 N.3 1 LIG1 -0.3112 5 C -1.1834 -0.9476 0.1886 C.3 1 LIG1 0.0254 6 C -0.1014 -1.3078 1.2232 C.3 1 LIG1 0.1015 7 C -3.2610 -1.7612 -0.8855 C.3 1 LIG1 0.0021 8 C 1.2568 -0.6472 0.9287 C.3 1 LIG1 0.1168 9 C -4.2105 -2.9663 -0.9014 C.3 1 LIG1 -0.0499 10 C -4.0430 -0.4480 -0.7060 C.3 1 LIG1 -0.0499 11 C 2.1629 1.4849 0.2602 C.ar 1 LIG1 0.1620 12 C 1.9188 2.8311 -0.0983 C.ar 1 LIG1 0.1624 13 C 3.4923 0.9915 0.2592 C.ar 1 LIG1 -0.0163 14 C 3.0079 3.6675 -0.4525 C.ar 1 LIG1 -0.0163 15 C 4.5648 1.8301 -0.0940 C.ar 1 LIG1 -0.0581 16 C 4.3227 3.1677 -0.4495 C.ar 1 LIG1 -0.0581 17 C 0.3160 4.5948 -0.4412 C.3 1 LIG1 0.1077 18 C -1.1755 4.8418 -0.3800 C.2 1 LIG1 -0.0542 19 C -1.7629 5.7699 0.3904 C.2 1 LIG1 -0.0995 20 H -1.5752 0.0488 0.3936 H 1 LIG1 0.0450 21 H -0.7211 -0.9014 -0.7983 H 1 LIG1 0.0450 22 H 0.0516 -2.3879 1.2387 H 1 LIG1 0.0640 23 H -2.7625 -1.7277 -1.8552 H 1 LIG1 0.0455 24 H -1.8485 -2.8767 0.0831 H 1 LIG1 0.1223 25 H 1.7160 -1.1559 0.0795 H 1 LIG1 0.0723 26 H 1.9275 -0.7558 1.7829 H 1 LIG1 0.0723 27 H -4.9490 -2.8734 -1.6982 H 1 LIG1 0.0245 28 H -3.6658 -3.8962 -1.0680 H 1 LIG1 0.0245 29 H -4.7499 -3.0598 0.0420 H 1 LIG1 0.0245 30 H -4.8384 -0.3653 -1.4471 H 1 LIG1 0.0245 31 H -4.5042 -0.3926 0.2807 H 1 LIG1 0.0245 32 H -3.4053 0.4271 -0.8291 H 1 LIG1 0.0245 33 H 0.1520 -1.1757 3.1375 H 1 LIG1 0.2100 34 H 3.7174 -0.0294 0.5267 H 1 LIG1 0.0655 35 H 2.8618 4.6997 -0.7316 H 1 LIG1 0.0655 36 H 5.5744 1.4462 -0.0917 H 1 LIG1 0.0619 37 H 5.1462 3.8120 -0.7207 H 1 LIG1 0.0619 38 H 0.8275 5.2869 0.2299 H 1 LIG1 0.0742 39 H 0.6505 4.7948 -1.4601 H 1 LIG1 0.0742 40 H -1.7879 4.2136 -1.0103 H 1 LIG1 0.0600 41 H -1.1832 6.4158 1.0336 H 1 LIG1 0.0533 42 H -2.8357 5.8949 0.3872 H 1 LIG1 0.0533 @BOND 1 1 8 1 2 1 11 1 3 2 33 1 4 2 6 1 5 3 12 1 6 3 17 1 7 4 5 1 8 4 7 1 9 4 24 1 10 5 20 1 11 5 21 1 12 5 6 1 13 6 8 1 14 6 22 1 15 7 9 1 16 7 10 1 17 7 23 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 9 29 1 23 10 30 1 24 10 31 1 25 10 32 1 26 11 12 ar 27 11 13 ar 28 12 14 ar 29 13 15 ar 30 13 34 1 31 14 16 ar 32 14 35 1 33 15 16 ar 34 15 36 1 35 16 37 1 36 17 18 1 37 17 38 1 38 17 39 1 39 18 19 2 40 18 40 1 41 19 41 1 42 19 42 1 @MOLECULE AMINOGLUTETHIMIDE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4055 -0.9656 -1.2833 O.2 1 LIG1 -0.2744 2 O 0.0810 3.0223 0.6780 O.2 1 LIG1 -0.2754 3 N -0.1194 0.9924 -0.2565 N.am 1 LIG1 -0.2557 4 N 0.5442 -6.2355 2.1366 N.pl3 1 LIG1 -0.3580 5 C 1.5277 -0.8724 0.1738 C.3 1 LIG1 0.0724 6 C 1.8883 -0.0368 1.4303 C.3 1 LIG1 -0.0267 7 C 2.7028 -0.7763 -0.8556 C.3 1 LIG1 -0.0378 8 C 1.2593 -2.3197 0.6640 C.ar 1 LIG1 -0.0323 9 C 1.8246 1.4801 1.2080 C.3 1 LIG1 0.0256 10 C 0.2580 -0.2759 -0.5094 C.2 1 LIG1 0.2297 11 C 0.5180 1.8848 0.5215 C.2 1 LIG1 0.2193 12 C 2.5639 -1.5809 -2.1650 C.3 1 LIG1 -0.0640 13 C 0.0143 -2.6692 1.2498 C.ar 1 LIG1 -0.0558 14 C 2.2709 -3.3128 0.6292 C.ar 1 LIG1 -0.0558 15 C -0.2272 -3.9694 1.7326 C.ar 1 LIG1 -0.0408 16 C 2.0321 -4.6143 1.1111 C.ar 1 LIG1 -0.0408 17 C 0.7806 -4.9475 1.6594 C.ar 1 LIG1 0.0246 18 H 1.1985 -0.2783 2.2411 H 1 LIG1 0.0283 19 H 2.8761 -0.3152 1.7998 H 1 LIG1 0.0283 20 H 2.8488 0.2661 -1.1402 H 1 LIG1 0.0276 21 H 3.6397 -1.0538 -0.3728 H 1 LIG1 0.0276 22 H 1.9132 2.0017 2.1617 H 1 LIG1 0.0359 23 H 2.6586 1.8149 0.5912 H 1 LIG1 0.0359 24 H -0.9625 1.3105 -0.7104 H 1 LIG1 0.1575 25 H 3.4799 -1.5095 -2.7515 H 1 LIG1 0.0230 26 H 2.3742 -2.6386 -1.9887 H 1 LIG1 0.0230 27 H 1.7575 -1.2002 -2.7912 H 1 LIG1 0.0230 28 H -0.7764 -1.9394 1.3418 H 1 LIG1 0.0621 29 H 3.2520 -3.1010 0.2355 H 1 LIG1 0.0621 30 H -1.1881 -4.2082 2.1647 H 1 LIG1 0.0636 31 H 2.8188 -5.3530 1.0624 H 1 LIG1 0.0636 32 H 1.2295 -6.9691 2.0270 H 1 LIG1 0.1423 33 H -0.3691 -6.5128 2.4665 H 1 LIG1 0.1423 @BOND 1 1 10 2 2 2 11 2 3 3 10 am 4 3 11 am 5 3 24 1 6 4 17 1 7 4 32 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 18 1 15 6 19 1 16 7 12 1 17 7 20 1 18 7 21 1 19 8 13 ar 20 8 14 ar 21 9 11 1 22 9 22 1 23 9 23 1 24 12 25 1 25 12 26 1 26 12 27 1 27 13 15 ar 28 13 28 1 29 14 16 ar 30 14 29 1 31 15 17 ar 32 15 30 1 33 16 17 ar 34 16 31 1 @MOLECULE AMINOGLUTETHIMIDE 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1617 -0.2658 2.2437 O.2 1 LIG1 -0.2744 2 O -0.1742 2.6798 -1.1024 O.2 1 LIG1 -0.2754 3 N 0.0228 1.1540 0.5306 N.am 1 LIG1 -0.2557 4 N 0.3276 -6.4733 0.9004 N.pl3 1 LIG1 -0.3580 5 C 1.5639 -0.8382 0.3529 C.3 1 LIG1 0.0724 6 C 1.4875 -0.5489 -1.1694 C.3 1 LIG1 -0.0267 7 C 2.9858 -0.4440 0.8750 C.3 1 LIG1 -0.0378 8 C 1.2395 -2.3442 0.5365 C.ar 1 LIG1 -0.0323 9 C 1.4117 0.9440 -1.5160 C.3 1 LIG1 0.0256 10 C 0.5259 0.0469 1.1104 C.2 1 LIG1 0.2297 11 C 0.3499 1.6548 -0.6735 C.2 1 LIG1 0.2193 12 C 3.2874 -0.6984 2.3668 C.3 1 LIG1 -0.0640 13 C 2.2669 -3.3165 0.6356 C.ar 1 LIG1 -0.0558 14 C -0.1030 -2.8053 0.5180 C.ar 1 LIG1 -0.0558 15 C 1.9650 -4.6861 0.7636 C.ar 1 LIG1 -0.0408 16 C -0.4078 -4.1739 0.6454 C.ar 1 LIG1 -0.0408 17 C 0.6266 -5.1179 0.7741 C.ar 1 LIG1 0.0246 18 H 2.3334 -1.0056 -1.6848 H 1 LIG1 0.0283 19 H 0.6011 -1.0281 -1.5893 H 1 LIG1 0.0283 20 H 3.7493 -0.9390 0.2749 H 1 LIG1 0.0276 21 H 3.1542 0.6184 0.6961 H 1 LIG1 0.0276 22 H 2.3726 1.4291 -1.3443 H 1 LIG1 0.0359 23 H 1.1833 1.0708 -2.5748 H 1 LIG1 0.0359 24 H -0.6622 1.6695 1.0628 H 1 LIG1 0.1575 25 H 4.3317 -0.4742 2.5849 H 1 LIG1 0.0230 26 H 2.6857 -0.0630 3.0161 H 1 LIG1 0.0230 27 H 3.1104 -1.7321 2.6597 H 1 LIG1 0.0230 28 H 3.3081 -3.0372 0.6138 H 1 LIG1 0.0621 29 H -0.9227 -2.1123 0.4006 H 1 LIG1 0.0621 30 H 2.7686 -5.4031 0.8473 H 1 LIG1 0.0636 31 H -1.4396 -4.4937 0.6374 H 1 LIG1 0.0636 32 H -0.6264 -6.7941 0.9826 H 1 LIG1 0.1423 33 H 1.0524 -7.1568 1.0659 H 1 LIG1 0.1423 @BOND 1 1 10 2 2 2 11 2 3 3 10 am 4 3 11 am 5 3 24 1 6 4 17 1 7 4 32 1 8 4 33 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 18 1 15 6 19 1 16 7 12 1 17 7 20 1 18 7 21 1 19 8 13 ar 20 8 14 ar 21 9 11 1 22 9 22 1 23 9 23 1 24 12 25 1 25 12 26 1 26 12 27 1 27 13 15 ar 28 13 28 1 29 14 16 ar 30 14 29 1 31 15 17 ar 32 15 30 1 33 16 17 ar 34 16 31 1 @MOLECULE DIPIVEFRIN 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6267 1.6102 -0.6647 O.3 1 LIG1 -0.4217 2 O 0.6293 4.4284 -0.6211 O.3 1 LIG1 -0.4217 3 O 5.1304 0.6523 -3.1126 O.3 1 LIG1 -0.3859 4 O 1.4976 0.7034 1.2608 O.2 1 LIG1 -0.2498 5 O 0.8819 4.1310 1.6422 O.2 1 LIG1 -0.2498 6 N 7.3422 0.3750 -1.1931 N.3 1 LIG1 -0.3162 7 C -0.7693 0.1014 0.6091 C.3 1 LIG1 0.0598 8 C -0.9254 5.5570 0.8469 C.3 1 LIG1 0.0598 9 C 4.1150 2.3366 -1.6936 C.ar 1 LIG1 -0.0142 10 C 5.3835 1.5967 -2.0902 C.3 1 LIG1 0.0927 11 C -1.0027 -0.8204 -0.6056 C.3 1 LIG1 -0.0499 12 C -0.7711 -0.7536 1.8956 C.3 1 LIG1 -0.0499 13 C -1.9046 1.1409 0.6994 C.3 1 LIG1 -0.0499 14 C 0.5810 0.8329 0.4455 C.2 1 LIG1 0.3179 15 C -0.5692 6.9493 0.2860 C.3 1 LIG1 -0.0499 16 C -2.1393 4.9887 0.0831 C.3 1 LIG1 -0.0499 17 C -1.2969 5.6972 2.3396 C.3 1 LIG1 -0.0499 18 C 0.2902 4.6183 0.6760 C.2 1 LIG1 0.3179 19 C 1.7704 2.3094 -0.9674 C.ar 1 LIG1 0.1741 20 C 1.7660 3.7241 -0.9336 C.ar 1 LIG1 0.1738 21 C 2.9438 1.6248 -1.3559 C.ar 1 LIG1 -0.0099 22 C 6.0003 0.8625 -0.8864 C.3 1 LIG1 0.0258 23 C 4.1021 3.7461 -1.6556 C.ar 1 LIG1 -0.0524 24 C 2.9309 4.4346 -1.2879 C.ar 1 LIG1 -0.0152 25 C 7.9420 -0.3865 -0.1044 C.3 1 LIG1 -0.0157 26 H 6.1004 2.3212 -2.4799 H 1 LIG1 0.0656 27 H -1.9333 -1.3794 -0.5016 H 1 LIG1 0.0240 28 H -1.0690 -0.2581 -1.5381 H 1 LIG1 0.0240 29 H -0.1970 -1.5475 -0.7158 H 1 LIG1 0.0240 30 H -1.7209 -1.2742 2.0220 H 1 LIG1 0.0240 31 H 0.0125 -1.5125 1.8761 H 1 LIG1 0.0240 32 H -0.6178 -0.1416 2.7857 H 1 LIG1 0.0240 33 H -2.8673 0.6593 0.8733 H 1 LIG1 0.0240 34 H -1.7384 1.8428 1.5181 H 1 LIG1 0.0240 35 H -1.9976 1.7200 -0.2203 H 1 LIG1 0.0240 36 H -1.3898 7.6531 0.4295 H 1 LIG1 0.0240 37 H 0.3079 7.3677 0.7820 H 1 LIG1 0.0240 38 H -0.3583 6.9159 -0.7837 H 1 LIG1 0.0240 39 H -3.0043 5.6459 0.1782 H 1 LIG1 0.0240 40 H -1.9394 4.8755 -0.9833 H 1 LIG1 0.0240 41 H -2.4332 4.0136 0.4705 H 1 LIG1 0.0240 42 H -2.1570 6.3544 2.4720 H 1 LIG1 0.0240 43 H -1.5554 4.7336 2.7815 H 1 LIG1 0.0240 44 H -0.4762 6.1190 2.9217 H 1 LIG1 0.0240 45 H 2.9422 0.5451 -1.3876 H 1 LIG1 0.0659 46 H 6.0566 1.5474 -0.0392 H 1 LIG1 0.0453 47 H 5.3539 0.0399 -0.5768 H 1 LIG1 0.0453 48 H 4.9884 4.3068 -1.9146 H 1 LIG1 0.0622 49 H 2.9270 5.5147 -1.2751 H 1 LIG1 0.0656 50 H 7.3048 -0.1946 -2.0333 H 1 LIG1 0.1217 51 H 4.5380 -0.0021 -2.7765 H 1 LIG1 0.2103 52 H 8.9470 -0.7135 -0.3715 H 1 LIG1 0.0388 53 H 8.0172 0.2159 0.8015 H 1 LIG1 0.0388 54 H 7.3521 -1.2742 0.1263 H 1 LIG1 0.0388 @BOND 1 1 14 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 51 1 6 3 10 1 7 4 14 2 8 5 18 2 9 6 22 1 10 6 25 1 11 6 50 1 12 7 11 1 13 7 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 8 18 1 20 9 10 1 21 9 21 ar 22 9 23 ar 23 10 22 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 13 35 1 34 15 36 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 17 44 1 43 19 20 ar 44 19 21 ar 45 20 24 ar 46 21 45 1 47 22 46 1 48 22 47 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 52 1 53 25 53 1 54 25 54 1 @MOLECULE DIPIVEFRIN 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4792 1.4369 -0.8781 O.3 1 LIG1 -0.4217 2 O 0.6553 4.2039 -0.3777 O.3 1 LIG1 -0.4217 3 O 5.8931 1.9225 -3.2178 O.3 1 LIG1 -0.3859 4 O 0.6825 1.2371 1.4006 O.2 1 LIG1 -0.2498 5 O 1.4785 4.6162 1.7292 O.2 1 LIG1 -0.2498 6 N 7.2772 0.0866 -1.3328 N.3 1 LIG1 -0.3162 7 C -1.1900 0.1397 0.2950 C.3 1 LIG1 0.0598 8 C -0.6997 5.5228 1.1298 C.3 1 LIG1 0.0598 9 C 4.0315 2.0533 -1.6725 C.ar 1 LIG1 -0.0142 10 C 5.2464 1.2683 -2.1435 C.3 1 LIG1 0.0927 11 C -0.9076 -1.1280 -0.5376 C.3 1 LIG1 -0.0499 12 C -1.6166 -0.2796 1.7191 C.3 1 LIG1 -0.0499 13 C -2.3396 0.9376 -0.3546 C.3 1 LIG1 -0.0499 14 C 0.0891 1.0055 0.3445 C.2 1 LIG1 0.3179 15 C -0.8078 6.6834 0.1192 C.3 1 LIG1 -0.0499 16 C -1.9075 4.5782 0.9689 C.3 1 LIG1 -0.0499 17 C -0.7057 6.1025 2.5616 C.3 1 LIG1 -0.0499 18 C 0.6027 4.7347 0.8688 C.2 1 LIG1 0.3179 19 C 1.6703 2.1057 -1.0170 C.ar 1 LIG1 0.1741 20 C 1.7642 3.4969 -0.7760 C.ar 1 LIG1 0.1738 21 C 2.8006 1.3948 -1.4710 C.ar 1 LIG1 -0.0099 22 C 6.2586 1.0803 -0.9984 C.3 1 LIG1 0.0258 23 C 4.1220 3.4403 -1.4284 C.ar 1 LIG1 -0.0524 24 C 2.9931 4.1588 -0.9926 C.ar 1 LIG1 -0.0152 25 C 8.2197 -0.1592 -0.2483 C.3 1 LIG1 -0.0157 26 H 4.9134 0.2924 -2.5003 H 1 LIG1 0.0656 27 H -1.7765 -1.7866 -0.5584 H 1 LIG1 0.0240 28 H -0.6611 -0.8889 -1.5730 H 1 LIG1 0.0240 29 H -0.0758 -1.7005 -0.1246 H 1 LIG1 0.0240 30 H -2.5216 -0.8877 1.6966 H 1 LIG1 0.0240 31 H -0.8440 -0.8695 2.2144 H 1 LIG1 0.0240 32 H -1.8254 0.5874 2.3476 H 1 LIG1 0.0240 33 H -3.2483 0.3375 -0.4129 H 1 LIG1 0.0240 34 H -2.5811 1.8299 0.2222 H 1 LIG1 0.0240 35 H -2.0995 1.2539 -1.3705 H 1 LIG1 0.0240 36 H -1.6998 7.2831 0.3035 H 1 LIG1 0.0240 37 H 0.0523 7.3513 0.1845 H 1 LIG1 0.0240 38 H -0.8695 6.3250 -0.9093 H 1 LIG1 0.0240 39 H -2.8425 5.0916 1.1954 H 1 LIG1 0.0240 40 H -1.9905 4.1953 -0.0491 H 1 LIG1 0.0240 41 H -1.8351 3.7216 1.6409 H 1 LIG1 0.0240 42 H -1.6216 6.6611 2.7572 H 1 LIG1 0.0240 43 H -0.6408 5.3157 3.3146 H 1 LIG1 0.0240 44 H 0.1295 6.7857 2.7231 H 1 LIG1 0.0240 45 H 2.7169 0.3349 -1.6625 H 1 LIG1 0.0659 46 H 6.7205 2.0340 -0.7391 H 1 LIG1 0.0453 47 H 5.7210 0.7462 -0.1098 H 1 LIG1 0.0453 48 H 5.0577 3.9587 -1.5798 H 1 LIG1 0.0622 49 H 3.0719 5.2223 -0.8205 H 1 LIG1 0.0656 50 H 6.8283 -0.7833 -1.6009 H 1 LIG1 0.1217 51 H 5.2944 1.9627 -3.9476 H 1 LIG1 0.2103 52 H 8.9710 -0.8893 -0.5494 H 1 LIG1 0.0388 53 H 8.7396 0.7566 0.0349 H 1 LIG1 0.0388 54 H 7.7110 -0.5476 0.6346 H 1 LIG1 0.0388 @BOND 1 1 14 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 51 1 6 3 10 1 7 4 14 2 8 5 18 2 9 6 22 1 10 6 25 1 11 6 50 1 12 7 11 1 13 7 12 1 14 7 13 1 15 7 14 1 16 8 15 1 17 8 16 1 18 8 17 1 19 8 18 1 20 9 10 1 21 9 21 ar 22 9 23 ar 23 10 22 1 24 10 26 1 25 11 27 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 13 35 1 34 15 36 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 17 44 1 43 19 20 ar 44 19 21 ar 45 20 24 ar 46 21 45 1 47 22 46 1 48 22 47 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 52 1 53 25 53 1 54 25 54 1 @MOLECULE ATENOLOL 41 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6025 0.5458 0.5357 O.3 1 LIG1 -0.4894 2 O -1.3750 -1.3912 2.8718 O.3 1 LIG1 -0.3872 3 O 5.4752 5.5228 -0.8298 O.2 1 LIG1 -0.2757 4 N -2.5671 -2.1875 0.2146 N.3 1 LIG1 -0.3112 5 N 5.4499 5.0419 1.3627 N.am 1 LIG1 -0.3291 6 C -1.1696 -1.9038 0.5405 C.3 1 LIG1 0.0254 7 C -1.0677 -0.8119 1.6190 C.3 1 LIG1 0.1015 8 C -2.7824 -3.3014 -0.7124 C.3 1 LIG1 0.0021 9 C 0.3447 -0.2132 1.7098 C.3 1 LIG1 0.1166 10 C -4.2849 -3.5919 -0.8228 C.3 1 LIG1 -0.0499 11 C -2.1726 -3.0271 -2.0985 C.3 1 LIG1 -0.0499 12 C 1.8301 1.1599 0.4099 C.ar 1 LIG1 0.1206 13 C 4.3026 2.4904 -0.0127 C.ar 1 LIG1 -0.0384 14 C 2.0601 1.8918 -0.7727 C.ar 1 LIG1 -0.0197 15 C 2.8573 1.0988 1.3851 C.ar 1 LIG1 -0.0197 16 C 3.2851 2.5518 -0.9865 C.ar 1 LIG1 -0.0547 17 C 4.0833 1.7589 1.1725 C.ar 1 LIG1 -0.0547 18 C 5.6261 3.2008 -0.2436 C.3 1 LIG1 0.0489 19 C 5.5078 4.6927 0.0754 C.2 1 LIG1 0.2148 20 H -0.6507 -1.5629 -0.3551 H 1 LIG1 0.0450 21 H -0.6573 -2.8080 0.8723 H 1 LIG1 0.0450 22 H -1.7809 -0.0106 1.4193 H 1 LIG1 0.0640 23 H -2.3077 -4.1952 -0.3054 H 1 LIG1 0.0455 24 H -3.0767 -2.3591 1.0762 H 1 LIG1 0.1223 25 H 1.0823 -1.0094 1.8264 H 1 LIG1 0.0723 26 H 0.4106 0.4405 2.5814 H 1 LIG1 0.0723 27 H -4.4726 -4.4449 -1.4754 H 1 LIG1 0.0245 28 H -4.7144 -3.8257 0.1519 H 1 LIG1 0.0245 29 H -4.8263 -2.7369 -1.2297 H 1 LIG1 0.0245 30 H -2.4080 -3.8342 -2.7926 H 1 LIG1 0.0245 31 H -2.5589 -2.1011 -2.5259 H 1 LIG1 0.0245 32 H -1.0862 -2.9523 -2.0586 H 1 LIG1 0.0245 33 H -1.3606 -0.7122 3.5289 H 1 LIG1 0.2100 34 H 1.2873 1.9477 -1.5253 H 1 LIG1 0.0654 35 H 2.7303 0.5517 2.3066 H 1 LIG1 0.0654 36 H 3.4410 3.1084 -1.8993 H 1 LIG1 0.0622 37 H 4.8555 1.7014 1.9256 H 1 LIG1 0.0622 38 H 6.4087 2.7539 0.3709 H 1 LIG1 0.0407 39 H 5.9319 3.0707 -1.2827 H 1 LIG1 0.0407 40 H 5.3729 6.0178 1.6094 H 1 LIG1 0.1449 41 H 5.4733 4.3334 2.0811 H 1 LIG1 0.1449 @BOND 1 1 9 1 2 1 12 1 3 2 33 1 4 2 7 1 5 3 19 2 6 4 6 1 7 4 8 1 8 4 24 1 9 5 19 am 10 5 40 1 11 5 41 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 8 10 1 18 8 11 1 19 8 23 1 20 9 25 1 21 9 26 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 14 ar 29 12 15 ar 30 13 16 ar 31 13 17 ar 32 13 18 1 33 14 16 ar 34 14 34 1 35 15 17 ar 36 15 35 1 37 16 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 @MOLECULE ATENOLOL 41 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7409 0.3102 1.4361 O.3 1 LIG1 -0.4894 2 O -2.8540 0.4707 1.0290 O.3 1 LIG1 -0.3872 3 O 7.3787 2.4637 0.1143 O.2 1 LIG1 -0.2757 4 N -2.2765 -2.4179 0.3935 N.3 1 LIG1 -0.3112 5 N 5.9030 3.7387 -0.9973 N.am 1 LIG1 -0.3291 6 C -1.4760 -1.2332 0.0793 C.3 1 LIG1 0.0254 7 C -1.6059 -0.1720 1.1846 C.3 1 LIG1 0.1015 8 C -2.1416 -3.5345 -0.5456 C.3 1 LIG1 0.0021 9 C -0.5087 0.8999 1.1009 C.3 1 LIG1 0.1166 10 C -2.8882 -4.7572 0.0037 C.3 1 LIG1 -0.0499 11 C -2.6456 -3.1708 -1.9534 C.3 1 LIG1 -0.0499 12 C 1.8667 1.1051 1.4106 C.ar 1 LIG1 0.1206 13 C 4.2845 2.5938 1.4048 C.ar 1 LIG1 -0.0384 14 C 3.0924 0.4876 1.7326 C.ar 1 LIG1 -0.0197 15 C 1.8626 2.4852 1.0859 C.ar 1 LIG1 -0.0197 16 C 4.2932 1.2226 1.7318 C.ar 1 LIG1 -0.0547 17 C 3.0633 3.2216 1.0847 C.ar 1 LIG1 -0.0547 18 C 5.5800 3.3885 1.4057 C.3 1 LIG1 0.0489 19 C 6.3639 3.1563 0.1122 C.2 1 LIG1 0.2148 20 H -0.4297 -1.5284 -0.0087 H 1 LIG1 0.0450 21 H -1.7584 -0.8038 -0.8821 H 1 LIG1 0.0450 22 H -1.5727 -0.6384 2.1703 H 1 LIG1 0.0640 23 H -1.0877 -3.8052 -0.6231 H 1 LIG1 0.0455 24 H -2.0540 -2.7378 1.3311 H 1 LIG1 0.1223 25 H -0.7287 1.7039 1.8057 H 1 LIG1 0.0723 26 H -0.4784 1.3276 0.0972 H 1 LIG1 0.0723 27 H -2.7705 -5.6175 -0.6559 H 1 LIG1 0.0245 28 H -2.5084 -5.0440 0.9849 H 1 LIG1 0.0245 29 H -3.9561 -4.5594 0.1038 H 1 LIG1 0.0245 30 H -2.6085 -4.0371 -2.6145 H 1 LIG1 0.0245 31 H -3.6779 -2.8201 -1.9273 H 1 LIG1 0.0245 32 H -2.0376 -2.3946 -2.4173 H 1 LIG1 0.0245 33 H -3.5240 -0.1963 1.0081 H 1 LIG1 0.2100 34 H 3.1120 -0.5629 1.9829 H 1 LIG1 0.0654 35 H 0.9503 3.0041 0.8347 H 1 LIG1 0.0654 36 H 5.2223 0.7302 1.9800 H 1 LIG1 0.0622 37 H 3.0420 4.2724 0.8356 H 1 LIG1 0.0622 38 H 5.3720 4.4528 1.5239 H 1 LIG1 0.0407 39 H 6.1877 3.0917 2.2617 H 1 LIG1 0.0407 40 H 6.3961 3.6079 -1.8684 H 1 LIG1 0.1449 41 H 5.0624 4.2964 -0.9646 H 1 LIG1 0.1449 @BOND 1 1 9 1 2 1 12 1 3 2 33 1 4 2 7 1 5 3 19 2 6 4 6 1 7 4 8 1 8 4 24 1 9 5 19 am 10 5 40 1 11 5 41 1 12 6 7 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 8 10 1 18 8 11 1 19 8 23 1 20 9 25 1 21 9 26 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 14 ar 29 12 15 ar 30 13 16 ar 31 13 17 ar 32 13 18 1 33 14 16 ar 34 14 34 1 35 15 17 ar 36 15 35 1 37 16 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 @MOLECULE TOCAINIDE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5608 1.8521 1.8051 O.2 1 LIG1 -0.2738 2 N 0.6042 1.3476 -0.1883 N.am 1 LIG1 -0.2838 3 N -0.0880 4.2615 0.1266 N.3 1 LIG1 -0.3202 4 C 0.4780 -0.0546 -0.0100 C.ar 1 LIG1 0.0393 5 C 1.2256 -0.9172 -0.8503 C.ar 1 LIG1 -0.0290 6 C -0.4184 -0.6034 0.9469 C.ar 1 LIG1 -0.0290 7 C 1.2420 3.6662 0.2468 C.3 1 LIG1 0.0798 8 C 1.1507 2.1996 0.6965 C.2 1 LIG1 0.2338 9 C 1.1063 -2.3147 -0.7049 C.ar 1 LIG1 -0.0571 10 C -0.5203 -2.0039 1.0806 C.ar 1 LIG1 -0.0571 11 C 2.1701 -0.3603 -1.9024 C.3 1 LIG1 -0.0379 12 C -1.2952 0.2741 1.8263 C.3 1 LIG1 -0.0379 13 C 0.2407 -2.8566 0.2615 C.ar 1 LIG1 -0.0611 14 C 2.1191 4.5204 1.1791 C.3 1 LIG1 -0.0413 15 H 1.7027 3.6750 -0.7421 H 1 LIG1 0.0551 16 H 0.3982 1.7073 -1.1082 H 1 LIG1 0.1549 17 H 1.6795 -2.9793 -1.3345 H 1 LIG1 0.0621 18 H -1.1922 -2.4322 1.8099 H 1 LIG1 0.0621 19 H 2.6778 -1.1580 -2.4454 H 1 LIG1 0.0278 20 H 1.6215 0.2425 -2.6263 H 1 LIG1 0.0278 21 H 2.9318 0.2656 -1.4365 H 1 LIG1 0.0278 22 H -1.6925 1.1213 1.2669 H 1 LIG1 0.0278 23 H -2.1442 -0.2870 2.2176 H 1 LIG1 0.0278 24 H -0.7246 0.6537 2.6738 H 1 LIG1 0.0278 25 H 0.1540 -3.9278 0.3690 H 1 LIG1 0.0618 26 H 1.6941 4.5867 2.1817 H 1 LIG1 0.0249 27 H 3.1235 4.1048 1.2694 H 1 LIG1 0.0249 28 H 2.2225 5.5365 0.7972 H 1 LIG1 0.0249 29 H -0.0381 5.2368 -0.1308 H 1 LIG1 0.1189 30 H -0.6416 3.8066 -0.5849 H 1 LIG1 0.1189 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 2 16 1 5 3 29 1 6 3 30 1 7 3 7 1 8 4 5 ar 9 4 6 ar 10 5 9 ar 11 5 11 1 12 6 10 ar 13 6 12 1 14 7 8 1 15 7 14 1 16 7 15 1 17 9 13 ar 18 9 17 1 19 10 13 ar 20 10 18 1 21 11 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @MOLECULE TOCAINIDE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2954 1.8764 1.9546 O.2 1 LIG1 -0.2738 2 N 0.3956 1.3571 -0.0613 N.am 1 LIG1 -0.2838 3 N 1.5194 4.1064 -0.5590 N.3 1 LIG1 -0.3202 4 C 0.4015 -0.0563 0.0656 C.ar 1 LIG1 0.0393 5 C -0.8389 -0.7411 0.1037 C.ar 1 LIG1 -0.0290 6 C 1.6164 -0.7936 0.0968 C.ar 1 LIG1 -0.0290 7 C 0.6354 3.7142 0.5376 C.3 1 LIG1 0.0798 8 C 0.8074 2.2257 0.8786 C.2 1 LIG1 0.2338 9 C -0.8609 -2.1468 0.2130 C.ar 1 LIG1 -0.0571 10 C 1.5737 -2.1988 0.2112 C.ar 1 LIG1 -0.0571 11 C -2.1543 0.0174 0.0426 C.3 1 LIG1 -0.0379 12 C 2.9735 -0.1162 -0.0103 C.3 1 LIG1 -0.0379 13 C 0.3413 -2.8731 0.2727 C.ar 1 LIG1 -0.0611 14 C 0.8628 4.6323 1.7516 C.3 1 LIG1 -0.0413 15 H -0.3937 3.8545 0.2038 H 1 LIG1 0.0551 16 H -0.0879 1.7378 -0.8609 H 1 LIG1 0.1549 17 H -1.8018 -2.6759 0.2523 H 1 LIG1 0.0621 18 H 2.4906 -2.7690 0.2439 H 1 LIG1 0.0621 19 H -3.0079 -0.6583 0.1020 H 1 LIG1 0.0278 20 H -2.2258 0.7219 0.8718 H 1 LIG1 0.0278 21 H -2.2305 0.5736 -0.8920 H 1 LIG1 0.0278 22 H 2.9536 0.6938 -0.7397 H 1 LIG1 0.0278 23 H 3.2717 0.2923 0.9551 H 1 LIG1 0.0278 24 H 3.7407 -0.8232 -0.3271 H 1 LIG1 0.0278 25 H 0.3184 -3.9497 0.3573 H 1 LIG1 0.0618 26 H 0.6655 5.6740 1.4970 H 1 LIG1 0.0249 27 H 0.1999 4.3696 2.5770 H 1 LIG1 0.0249 28 H 1.8894 4.5707 2.1156 H 1 LIG1 0.0249 29 H 1.4427 5.0921 -0.7654 H 1 LIG1 0.1189 30 H 1.2983 3.6177 -1.4145 H 1 LIG1 0.1189 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 2 16 1 5 3 29 1 6 3 30 1 7 3 7 1 8 4 5 ar 9 4 6 ar 10 5 9 ar 11 5 11 1 12 6 10 ar 13 6 12 1 14 7 8 1 15 7 14 1 16 7 15 1 17 9 13 ar 18 9 17 1 19 10 13 ar 20 10 18 1 21 11 19 1 22 11 20 1 23 11 21 1 24 12 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @MOLECULE PINDOLOL 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8207 0.6096 0.6129 O.3 1 LIG1 -0.4887 2 O -0.7717 -1.0569 2.4963 O.3 1 LIG1 -0.3872 3 N -2.1778 -2.4075 0.0772 N.3 1 LIG1 -0.3112 4 N 1.9840 4.8392 -0.7938 N.ar 1 LIG1 -0.3605 5 C -0.2076 -1.4849 1.2726 C.3 1 LIG1 0.1015 6 C -1.2187 -1.3024 0.1258 C.3 1 LIG1 0.0254 7 C -3.0988 -2.3920 -1.0622 C.3 1 LIG1 0.0021 8 C 1.1053 -0.7148 1.0470 C.3 1 LIG1 0.1166 9 C 1.5329 2.7595 -0.1018 C.ar 1 LIG1 0.0413 10 C 1.8741 1.4541 0.3327 C.ar 1 LIG1 0.1297 11 C -3.9199 -3.6880 -1.0739 C.3 1 LIG1 -0.0499 12 C -4.0191 -1.1588 -1.0450 C.3 1 LIG1 -0.0499 13 C 2.5941 3.6636 -0.4021 C.ar 1 LIG1 0.0500 14 C 0.2906 3.4470 -0.3315 C.ar 1 LIG1 -0.0332 15 C 3.2388 1.0832 0.4567 C.ar 1 LIG1 -0.0192 16 C 3.9443 3.2958 -0.2790 C.ar 1 LIG1 -0.0376 17 C 0.6064 4.7125 -0.7525 C.ar 1 LIG1 0.0028 18 C 4.2651 1.9980 0.1529 C.ar 1 LIG1 -0.0563 19 H 0.0428 -2.5412 1.3806 H 1 LIG1 0.0640 20 H -1.7222 -0.3405 0.2245 H 1 LIG1 0.0450 21 H -0.6734 -1.2709 -0.8184 H 1 LIG1 0.0450 22 H -2.5179 -2.3672 -1.9852 H 1 LIG1 0.0455 23 H -1.6814 -3.2923 0.1028 H 1 LIG1 0.1223 24 H 1.6801 -1.2248 0.2722 H 1 LIG1 0.0723 25 H 1.7065 -0.7112 1.9579 H 1 LIG1 0.0723 26 H -4.5866 -3.7222 -1.9360 H 1 LIG1 0.0245 27 H -3.2735 -4.5647 -1.1260 H 1 LIG1 0.0245 28 H -4.5330 -3.7781 -0.1763 H 1 LIG1 0.0245 29 H -4.7459 -1.2054 -1.8564 H 1 LIG1 0.0245 30 H -4.5739 -1.0908 -0.1086 H 1 LIG1 0.0245 31 H -3.4616 -0.2314 -1.1741 H 1 LIG1 0.0245 32 H -0.6972 3.0324 -0.1941 H 1 LIG1 0.0640 33 H 3.5276 0.0966 0.7849 H 1 LIG1 0.0654 34 H -0.1423 -1.2011 3.1859 H 1 LIG1 0.2100 35 H 2.4530 5.6880 -1.0758 H 1 LIG1 0.1653 36 H 4.7271 4.0019 -0.5135 H 1 LIG1 0.0638 37 H -0.0387 5.5347 -1.0264 H 1 LIG1 0.0807 38 H 5.2992 1.7019 0.2519 H 1 LIG1 0.0619 @BOND 1 1 8 1 2 1 10 1 3 2 34 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 23 1 8 4 13 ar 9 4 17 ar 10 4 35 1 11 5 6 1 12 5 8 1 13 5 19 1 14 6 20 1 15 6 21 1 16 7 11 1 17 7 12 1 18 7 22 1 19 8 24 1 20 8 25 1 21 9 10 ar 22 9 13 ar 23 9 14 ar 24 10 15 ar 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 16 ar 32 14 17 ar 33 14 32 1 34 15 18 ar 35 15 33 1 36 16 18 ar 37 16 36 1 38 17 37 1 39 18 38 1 @MOLECULE PINDOLOL 38 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6247 0.8203 0.7387 O.3 1 LIG1 -0.4887 2 O -0.2590 -2.2419 2.4511 O.3 1 LIG1 -0.3872 3 N -2.3602 -2.0241 0.2171 N.3 1 LIG1 -0.3112 4 N 1.9561 4.7502 -1.2642 N.ar 1 LIG1 -0.3605 5 C -0.4709 -1.1566 1.5704 C.3 1 LIG1 0.1015 6 C -0.9307 -1.7077 0.2087 C.3 1 LIG1 0.0254 7 C -2.8766 -2.6263 -1.0150 C.3 1 LIG1 0.0021 8 C 0.8510 -0.3800 1.4661 C.3 1 LIG1 0.1166 9 C 1.4192 2.8264 -0.2549 C.ar 1 LIG1 0.0413 10 C 1.6920 1.6619 0.5060 C.ar 1 LIG1 0.1297 11 C -4.3303 -3.0665 -0.7980 C.3 1 LIG1 -0.0499 12 C -2.7663 -1.6720 -2.2174 C.3 1 LIG1 -0.0499 13 C 2.4973 3.7225 -0.5167 C.ar 1 LIG1 0.0500 14 C 0.2382 3.3661 -0.8737 C.ar 1 LIG1 -0.0332 15 C 3.0073 1.4192 0.9818 C.ar 1 LIG1 -0.0192 16 C 3.7986 3.4812 -0.0459 C.ar 1 LIG1 -0.0376 17 C 0.6052 4.5396 -1.4791 C.ar 1 LIG1 0.0028 18 C 4.0518 2.3226 0.7072 C.ar 1 LIG1 -0.0563 19 H -1.2313 -0.5004 1.9967 H 1 LIG1 0.0640 20 H -0.7349 -0.9538 -0.5533 H 1 LIG1 0.0450 21 H -0.3393 -2.5828 -0.0648 H 1 LIG1 0.0450 22 H -2.2962 -3.5221 -1.2400 H 1 LIG1 0.0455 23 H -2.5705 -2.6336 1.0004 H 1 LIG1 0.1223 24 H 1.6085 -0.9937 0.9752 H 1 LIG1 0.0723 25 H 1.2101 -0.1325 2.4667 H 1 LIG1 0.0723 26 H -4.7286 -3.5567 -1.6869 H 1 LIG1 0.0245 27 H -4.4097 -3.7741 0.0280 H 1 LIG1 0.0245 28 H -4.9740 -2.2156 -0.5717 H 1 LIG1 0.0245 29 H -3.2285 -2.1088 -3.1031 H 1 LIG1 0.0245 30 H -3.2660 -0.7233 -2.0187 H 1 LIG1 0.0245 31 H -1.7294 -1.4591 -2.4764 H 1 LIG1 0.0245 32 H -0.7455 2.9205 -0.8567 H 1 LIG1 0.0640 33 H 3.2432 0.5420 1.5646 H 1 LIG1 0.0654 34 H -1.0822 -2.6844 2.5872 H 1 LIG1 0.2100 35 H 2.4534 5.5549 -1.6176 H 1 LIG1 0.1653 36 H 4.5956 4.1779 -0.2597 H 1 LIG1 0.0638 37 H 0.0135 5.2431 -2.0467 H 1 LIG1 0.0807 38 H 5.0477 2.1248 1.0759 H 1 LIG1 0.0619 @BOND 1 1 8 1 2 1 10 1 3 2 34 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 23 1 8 4 13 ar 9 4 17 ar 10 4 35 1 11 5 6 1 12 5 8 1 13 5 19 1 14 6 20 1 15 6 21 1 16 7 11 1 17 7 12 1 18 7 22 1 19 8 24 1 20 8 25 1 21 9 10 ar 22 9 13 ar 23 9 14 ar 24 10 15 ar 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 16 ar 32 14 17 ar 33 14 32 1 34 15 18 ar 35 15 33 1 36 16 18 ar 37 16 36 1 38 17 37 1 39 18 38 1 @MOLECULE CARPROFEN 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.1751 -10.1561 0.0036 Cl 1 LIG1 -0.0835 2 O -1.0937 1.3397 -0.7812 O.3 1 LIG1 -0.4802 3 O -1.8161 -0.7485 -1.4015 O.2 1 LIG1 -0.2503 4 N -1.8887 -5.2543 1.2358 N.ar 1 LIG1 -0.3541 5 C 0.1853 -4.9022 0.3294 C.ar 1 LIG1 0.0075 6 C -0.9912 -4.2729 0.8283 C.ar 1 LIG1 0.0478 7 C -0.0218 -6.3232 0.4475 C.ar 1 LIG1 0.0088 8 C -0.0565 -2.0583 0.3776 C.ar 1 LIG1 -0.0320 9 C -1.3179 -6.5031 1.0131 C.ar 1 LIG1 0.0476 10 C -0.1633 -0.5335 0.3975 C.3 1 LIG1 0.0785 11 C -1.1100 -2.8703 0.8529 C.ar 1 LIG1 -0.0338 12 C 1.2305 -4.0757 -0.1418 C.ar 1 LIG1 -0.0517 13 C 1.1129 -2.6726 -0.1189 C.ar 1 LIG1 -0.0571 14 C 0.7367 -7.4771 0.1411 C.ar 1 LIG1 -0.0336 15 C -1.8292 -7.7917 1.2601 C.ar 1 LIG1 -0.0364 16 C -0.5382 0.0077 1.7910 C.3 1 LIG1 -0.0482 17 C 0.2265 -8.7670 0.3877 C.ar 1 LIG1 0.0417 18 C -1.1229 -0.0213 -0.6918 C.2 1 LIG1 0.3119 19 C -1.0558 -8.9247 0.9470 C.ar 1 LIG1 -0.0414 20 H 0.8207 -0.1321 0.1507 H 1 LIG1 0.0459 21 H -2.0169 -2.4220 1.2305 H 1 LIG1 0.0641 22 H -2.8040 -5.0872 1.6284 H 1 LIG1 0.1659 23 H 2.1329 -4.5280 -0.5257 H 1 LIG1 0.0624 24 H 1.9296 -2.0693 -0.4874 H 1 LIG1 0.0621 25 H 1.7213 -7.3653 -0.2883 H 1 LIG1 0.0639 26 H -2.8131 -7.9118 1.6890 H 1 LIG1 0.0639 27 H 0.1689 -0.3412 2.5440 H 1 LIG1 0.0241 28 H -0.5212 1.0978 1.8152 H 1 LIG1 0.0241 29 H -1.5344 -0.3103 2.0991 H 1 LIG1 0.0241 30 H -1.4468 -9.9136 1.1359 H 1 LIG1 0.0633 31 H -1.6746 1.6644 -1.4517 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 2 31 1 4 3 18 2 5 4 6 ar 6 4 9 ar 7 4 22 1 8 5 6 ar 9 5 7 ar 10 5 12 ar 11 6 11 ar 12 7 9 ar 13 7 14 ar 14 8 10 1 15 8 11 ar 16 8 13 ar 17 9 15 ar 18 10 16 1 19 10 18 1 20 10 20 1 21 11 21 1 22 12 13 ar 23 12 23 1 24 13 24 1 25 14 17 ar 26 14 25 1 27 15 19 ar 28 15 26 1 29 16 27 1 30 16 28 1 31 16 29 1 32 17 19 ar 33 19 30 1 @MOLECULE CARPROFEN 31 33 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.9846 -10.1881 -0.2135 Cl 1 LIG1 -0.0835 2 O -0.1455 1.4890 0.3187 O.3 1 LIG1 -0.4802 3 O 0.6123 -0.3626 1.4431 O.2 1 LIG1 -0.2503 4 N -1.3833 -5.1722 1.8277 N.ar 1 LIG1 -0.3541 5 C -0.1924 -4.9637 -0.1180 C.ar 1 LIG1 0.0075 6 C -0.9621 -4.2681 0.8581 C.ar 1 LIG1 0.0478 7 C -0.1560 -6.3454 0.2891 C.ar 1 LIG1 0.0088 8 C -0.6544 -2.1551 -0.3343 C.ar 1 LIG1 -0.0320 9 C -0.9047 -6.4362 1.4988 C.ar 1 LIG1 0.0476 10 C -0.8926 -0.6513 -0.4717 C.3 1 LIG1 0.0785 11 C -1.1906 -2.8831 0.7509 C.ar 1 LIG1 -0.0338 12 C 0.3364 -4.2211 -1.1980 C.ar 1 LIG1 -0.0517 13 C 0.1096 -2.8354 -1.3062 C.ar 1 LIG1 -0.0571 14 C 0.4237 -7.5286 -0.2253 C.ar 1 LIG1 -0.0336 15 C -1.0632 -7.6677 2.1631 C.ar 1 LIG1 -0.0364 16 C -2.3883 -0.2875 -0.3974 C.3 1 LIG1 -0.0482 17 C 0.2658 -8.7614 0.4382 C.ar 1 LIG1 0.0417 18 C -0.0588 0.1468 0.5469 C.2 1 LIG1 0.3119 19 C -0.4772 -8.8314 1.6319 C.ar 1 LIG1 -0.0414 20 H -0.5373 -0.3514 -1.4586 H 1 LIG1 0.0459 21 H -1.7723 -2.3818 1.5101 H 1 LIG1 0.0641 22 H -1.9439 -4.9474 2.6369 H 1 LIG1 0.1659 23 H 0.9240 -4.7246 -1.9513 H 1 LIG1 0.0624 24 H 0.5287 -2.2967 -2.1434 H 1 LIG1 0.0621 25 H 0.9954 -7.4839 -1.1405 H 1 LIG1 0.0639 26 H -1.6333 -7.7205 3.0790 H 1 LIG1 0.0639 27 H -2.9580 -0.8400 -1.1451 H 1 LIG1 0.0241 28 H -2.8165 -0.5137 0.5794 H 1 LIG1 0.0241 29 H -2.5524 0.7736 -0.5883 H 1 LIG1 0.0241 30 H -0.5981 -9.7766 2.1404 H 1 LIG1 0.0633 31 H 0.3681 1.9882 0.9347 H 1 LIG1 0.2951 @BOND 1 1 17 1 2 2 18 1 3 2 31 1 4 3 18 2 5 4 6 ar 6 4 9 ar 7 4 22 1 8 5 6 ar 9 5 7 ar 10 5 12 ar 11 6 11 ar 12 7 9 ar 13 7 14 ar 14 8 10 1 15 8 11 ar 16 8 13 ar 17 9 15 ar 18 10 16 1 19 10 18 1 20 10 20 1 21 11 21 1 22 12 13 ar 23 12 23 1 24 13 24 1 25 14 17 ar 26 14 25 1 27 15 19 ar 28 15 26 1 29 16 27 1 30 16 28 1 31 16 29 1 32 17 19 ar 33 19 30 1 @MOLECULE SULCONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.7250 3.3004 -0.1568 H 1 LIG1 0.0479 2 C -0.6186 1.6160 -0.2532 C.ar 1 LIG1 -0.0144 3 C -1.4868 2.2435 -1.1853 C.ar 1 LIG1 0.0466 4 N 1.6730 3.2729 2.3369 N.ar 1 LIG1 -0.3355 5 N 2.8943 5.0803 2.8520 N.ar 1 LIG1 -0.2441 6 C 0.6362 2.3084 0.2799 C.3 1 LIG1 0.0498 7 C 1.7821 4.6082 2.3043 C.ar 1 LIG1 0.0959 8 C -2.6319 1.5650 -1.6492 C.ar 1 LIG1 -0.0247 9 C -0.9244 0.3083 0.1913 C.ar 1 LIG1 -0.0547 10 S 2.0926 1.3580 -0.2635 S.3 1 LIG1 -0.1462 11 C 0.5854 2.4671 1.8155 C.3 1 LIG1 0.0401 12 C 3.5614 3.9385 3.2894 C.ar 1 LIG1 0.0454 13 C 2.8177 2.8218 2.9820 C.ar 1 LIG1 0.0240 14 C -2.9248 0.2653 -1.1973 C.ar 1 LIG1 0.0424 15 CL -1.1924 3.8381 -1.7870 Cl 1 LIG1 -0.0832 16 C 3.2402 2.6974 -0.6925 C.3 1 LIG1 0.0194 17 C -2.0691 -0.3638 -0.2759 C.ar 1 LIG1 -0.0430 18 C 7.1230 1.0148 -1.6382 C.ar 1 LIG1 0.0410 19 C 4.5977 2.1140 -1.0259 C.ar 1 LIG1 -0.0375 20 CL -4.3294 -0.5546 -1.7729 Cl 1 LIG1 -0.0835 21 CL 8.6675 0.3431 -2.0128 Cl 1 LIG1 -0.0835 22 C 6.1618 1.1817 -2.6544 C.ar 1 LIG1 -0.0431 23 C 6.8221 1.3955 -0.3157 C.ar 1 LIG1 -0.0431 24 C 5.5612 1.9435 -0.0096 C.ar 1 LIG1 -0.0564 25 C 4.9006 1.7297 -2.3490 C.ar 1 LIG1 -0.0564 26 H 1.0329 5.2480 1.8611 H 1 LIG1 0.1029 27 H -3.2903 2.0458 -2.3578 H 1 LIG1 0.0647 28 H -0.2750 -0.1918 0.8948 H 1 LIG1 0.0622 29 H -0.3498 2.9477 2.1060 H 1 LIG1 0.0506 30 H 0.6035 1.4961 2.3116 H 1 LIG1 0.0506 31 H 4.5172 4.0075 3.7877 H 1 LIG1 0.0845 32 H 3.0068 1.7728 3.1571 H 1 LIG1 0.0825 33 H 2.8483 3.2559 -1.5432 H 1 LIG1 0.0425 34 H 3.3371 3.3973 0.1360 H 1 LIG1 0.0425 35 H -2.2881 -1.3624 0.0727 H 1 LIG1 0.0632 36 H 6.3902 0.8886 -3.6686 H 1 LIG1 0.0632 37 H 7.5572 1.2668 0.4651 H 1 LIG1 0.0632 38 H 5.3345 2.2309 1.0069 H 1 LIG1 0.0621 39 H 4.1662 1.8521 -3.1317 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 11 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 17 ar 18 9 28 1 19 10 16 1 20 11 29 1 21 11 30 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 17 ar 26 14 20 1 27 16 19 1 28 16 33 1 29 16 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE SULCONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 0.8990 1.2134 1.2816 H 1 LIG1 0.0479 2 C -0.7088 1.6132 -0.0997 C.ar 1 LIG1 -0.0144 3 C -1.3538 0.3726 0.1474 C.ar 1 LIG1 0.0466 4 N 1.5791 3.6073 2.2442 N.ar 1 LIG1 -0.3355 5 N 3.4889 4.5795 2.9022 N.ar 1 LIG1 -0.2441 6 C 0.5901 2.0065 0.6046 C.3 1 LIG1 0.0498 7 C 2.5287 4.5185 1.9891 C.ar 1 LIG1 0.0959 8 C -2.5499 0.0535 -0.5267 C.ar 1 LIG1 -0.0247 9 C -1.2860 2.5095 -1.0296 C.ar 1 LIG1 -0.0547 10 S 1.9003 2.1712 -0.6510 S.3 1 LIG1 -0.1462 11 C 0.4162 3.2973 1.4345 C.3 1 LIG1 0.0401 12 C 3.1143 3.6235 3.8435 C.ar 1 LIG1 0.0454 13 C 1.9400 3.0218 3.4508 C.ar 1 LIG1 0.0240 14 C -3.1138 0.9551 -1.4477 C.ar 1 LIG1 0.0424 15 CL -0.7209 -0.7867 1.2642 Cl 1 LIG1 -0.0832 16 C 3.3004 1.4003 0.2098 C.3 1 LIG1 0.0194 17 C -2.4802 2.1848 -1.6996 C.ar 1 LIG1 -0.0430 18 C 6.9224 2.0241 -2.0906 C.ar 1 LIG1 0.0410 19 C 4.5678 1.6136 -0.5915 C.ar 1 LIG1 -0.0375 20 CL -4.5780 0.5526 -2.2666 Cl 1 LIG1 -0.0835 21 CL 8.3626 2.2747 -3.0071 Cl 1 LIG1 -0.0835 22 C 6.1133 0.8988 -2.3430 C.ar 1 LIG1 -0.0431 23 C 6.5545 2.9451 -1.0903 C.ar 1 LIG1 -0.0431 24 C 5.3786 2.7409 -0.3422 C.ar 1 LIG1 -0.0564 25 C 4.9373 0.6940 -1.5953 C.ar 1 LIG1 -0.0564 26 H 2.5230 5.1420 1.1069 H 1 LIG1 0.1029 27 H -3.0380 -0.8910 -0.3357 H 1 LIG1 0.0647 28 H -0.8097 3.4560 -1.2390 H 1 LIG1 0.0622 29 H 0.2007 4.1518 0.7921 H 1 LIG1 0.0506 30 H -0.4354 3.1913 2.1079 H 1 LIG1 0.0506 31 H 3.7135 3.4436 4.7239 H 1 LIG1 0.0845 32 H 1.3512 2.2441 3.9148 H 1 LIG1 0.0825 33 H 3.4204 1.8288 1.2037 H 1 LIG1 0.0425 34 H 3.1077 0.3348 0.3392 H 1 LIG1 0.0425 35 H -2.9077 2.8798 -2.4074 H 1 LIG1 0.0632 36 H 6.3931 0.1926 -3.1109 H 1 LIG1 0.0632 37 H 7.1727 3.8093 -0.8962 H 1 LIG1 0.0632 38 H 5.1001 3.4522 0.4220 H 1 LIG1 0.0621 39 H 4.3188 -0.1688 -1.7955 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 11 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 17 ar 18 9 28 1 19 10 16 1 20 11 29 1 21 11 30 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 17 ar 26 14 20 1 27 16 19 1 28 16 33 1 29 16 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ECONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H 1.4952 2.3255 1.7116 H 1 LIG1 0.0665 2 C 0.1120 1.0116 0.7445 C.ar 1 LIG1 0.0012 3 C -1.0534 0.8101 -0.0410 C.ar 1 LIG1 0.0480 4 N -0.0672 3.9455 3.1962 N.ar 1 LIG1 -0.3340 5 N -0.0537 6.1483 3.6121 N.ar 1 LIG1 -0.2441 6 C 0.4623 2.3658 1.3602 C.3 1 LIG1 0.1032 7 C -0.5599 5.1546 2.8934 C.ar 1 LIG1 0.0960 8 C -1.3284 -0.4645 -0.5759 C.ar 1 LIG1 -0.0247 9 C 0.9729 -0.0814 0.9890 C.ar 1 LIG1 -0.0533 10 C -0.4157 2.6765 2.5868 C.3 1 LIG1 0.0546 11 O 0.3665 3.4464 0.4387 O.3 1 LIG1 -0.3656 12 C 0.8534 5.5168 4.4598 C.ar 1 LIG1 0.0454 13 C 0.8539 4.1626 4.2124 C.ar 1 LIG1 0.0241 14 C -0.4590 -1.5437 -0.3326 C.ar 1 LIG1 0.0424 15 CL -2.1710 2.0883 -0.3705 Cl 1 LIG1 -0.0831 16 C 0.6922 -1.3518 0.4522 C.ar 1 LIG1 -0.0430 17 C 1.3616 3.4498 -0.5755 C.3 1 LIG1 0.0736 18 C 0.9332 6.8022 -3.2996 C.ar 1 LIG1 0.0410 19 C 1.2086 4.6302 -1.5159 C.ar 1 LIG1 -0.0218 20 CL -0.8063 -3.0995 -0.9924 Cl 1 LIG1 -0.0835 21 CL 0.7655 8.1315 -4.3866 Cl 1 LIG1 -0.0835 22 C -0.2080 6.2285 -2.7061 C.ar 1 LIG1 -0.0431 23 C 2.2112 6.2875 -3.0072 C.ar 1 LIG1 -0.0431 24 C 2.3482 5.2019 -2.1200 C.ar 1 LIG1 -0.0550 25 C -0.0712 5.1430 -1.8191 C.ar 1 LIG1 -0.0550 26 H -1.3030 5.3094 2.1247 H 1 LIG1 0.1029 27 H -2.2142 -0.6152 -1.1755 H 1 LIG1 0.0647 28 H 1.8597 0.0498 1.5919 H 1 LIG1 0.0622 29 H -1.4710 2.7072 2.3153 H 1 LIG1 0.0521 30 H -0.3083 1.8923 3.3372 H 1 LIG1 0.0521 31 H 1.4322 6.0810 5.1762 H 1 LIG1 0.0845 32 H 1.4186 3.3593 4.6622 H 1 LIG1 0.0825 33 H 1.3607 -2.1783 0.6444 H 1 LIG1 0.0632 34 H 2.3508 3.4832 -0.1163 H 1 LIG1 0.0610 35 H 1.3070 2.5358 -1.1678 H 1 LIG1 0.0610 36 H -1.1896 6.6189 -2.9316 H 1 LIG1 0.0632 37 H 3.0875 6.7235 -3.4640 H 1 LIG1 0.0632 38 H 3.3317 4.8106 -1.9040 H 1 LIG1 0.0621 39 H -0.9529 4.7070 -1.3728 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 10 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 16 ar 18 9 28 1 19 10 29 1 20 10 30 1 21 11 17 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 16 ar 26 14 20 1 27 16 33 1 28 17 19 1 29 17 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE ECONAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 H -0.7095 2.7430 1.7065 H 1 LIG1 0.0665 2 C -0.0793 1.0505 0.5357 C.ar 1 LIG1 0.0012 3 C -0.9778 0.1191 1.1139 C.ar 1 LIG1 0.0480 4 N 1.5892 3.5810 2.8577 N.ar 1 LIG1 -0.3340 5 N 1.3843 5.3116 4.2674 N.ar 1 LIG1 -0.2441 6 C 0.1885 2.4051 1.1877 C.3 1 LIG1 0.1032 7 C 0.9328 4.1214 3.8933 C.ar 1 LIG1 0.0960 8 C -1.1917 -1.1298 0.4970 C.ar 1 LIG1 -0.0247 9 C 0.6116 0.6983 -0.6458 C.ar 1 LIG1 -0.0533 10 C 1.3249 2.3053 2.2202 C.3 1 LIG1 0.0546 11 O 0.5504 3.4092 0.2456 O.3 1 LIG1 -0.3656 12 C 2.4342 5.5612 3.3866 C.ar 1 LIG1 0.0454 13 C 2.5693 4.5037 2.5158 C.ar 1 LIG1 0.0241 14 C -0.5101 -1.4647 -0.6879 C.ar 1 LIG1 0.0424 15 CL -1.8251 0.4705 2.5797 Cl 1 LIG1 -0.0831 16 C 0.3943 -0.5504 -1.2581 C.ar 1 LIG1 -0.0430 17 C -0.5352 3.9265 -0.5107 C.3 1 LIG1 0.0736 18 C 0.7342 7.1076 -3.1739 C.ar 1 LIG1 0.0410 19 C -0.0832 5.0296 -1.4470 C.ar 1 LIG1 -0.0218 20 CL -0.7780 -2.9962 -1.4358 Cl 1 LIG1 -0.0835 21 CL 1.2363 8.3755 -4.2308 Cl 1 LIG1 -0.0835 22 C -0.1883 6.1414 -3.6206 C.ar 1 LIG1 -0.0431 23 C 1.2443 7.0395 -1.8627 C.ar 1 LIG1 -0.0431 24 C 0.8340 6.0044 -1.0000 C.ar 1 LIG1 -0.0550 25 C -0.5988 5.1060 -2.7581 C.ar 1 LIG1 -0.0550 26 H 0.1023 3.6326 4.3814 H 1 LIG1 0.1029 27 H -1.8799 -1.8363 0.9377 H 1 LIG1 0.0647 28 H 1.3135 1.3881 -1.0913 H 1 LIG1 0.0622 29 H 1.0775 1.5776 2.9942 H 1 LIG1 0.0521 30 H 2.2432 1.9602 1.7432 H 1 LIG1 0.0521 31 H 3.0059 6.4757 3.4454 H 1 LIG1 0.0845 32 H 3.2583 4.3381 1.7006 H 1 LIG1 0.0825 33 H 0.9243 -0.8059 -2.1640 H 1 LIG1 0.0632 34 H -1.0081 3.1280 -1.0840 H 1 LIG1 0.0610 35 H -1.2924 4.3401 0.1568 H 1 LIG1 0.0610 36 H -0.5831 6.1940 -4.6246 H 1 LIG1 0.0632 37 H 1.9490 7.7813 -1.5166 H 1 LIG1 0.0632 38 H 1.2256 5.9600 0.0061 H 1 LIG1 0.0621 39 H -1.3092 4.3710 -3.1076 H 1 LIG1 0.0621 @BOND 1 1 6 1 2 2 3 ar 3 2 6 1 4 2 9 ar 5 3 8 ar 6 3 15 1 7 4 10 1 8 4 7 ar 9 4 13 ar 10 5 7 ar 11 5 12 ar 12 6 10 1 13 6 11 1 14 7 26 1 15 8 14 ar 16 8 27 1 17 9 16 ar 18 9 28 1 19 10 29 1 20 10 30 1 21 11 17 1 22 12 13 ar 23 12 31 1 24 13 32 1 25 14 16 ar 26 14 20 1 27 16 33 1 28 17 19 1 29 17 34 1 30 17 35 1 31 18 22 ar 32 18 21 1 33 18 23 ar 34 19 24 ar 35 19 25 ar 36 22 25 ar 37 22 36 1 38 23 24 ar 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE KETOPROFEN 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.5268 -0.4502 3.1091 O.3 1 LIG1 -0.4802 2 O -1.6026 -6.6920 -1.5222 O.2 1 LIG1 -0.2867 3 O -2.3779 -2.7191 2.7975 O.2 1 LIG1 -0.2503 4 C -1.3299 -1.2111 1.1722 C.3 1 LIG1 0.0784 5 C -0.7352 -2.4560 0.5145 C.ar 1 LIG1 -0.0333 6 C -1.5539 -3.3682 -0.1895 C.ar 1 LIG1 -0.0470 7 C -0.9985 -4.5107 -0.8110 C.ar 1 LIG1 0.0225 8 C 0.6515 -2.7022 0.6040 C.ar 1 LIG1 -0.0578 9 C -2.1620 -0.3718 0.1827 C.3 1 LIG1 -0.0482 10 C 0.3893 -4.7472 -0.6998 C.ar 1 LIG1 -0.0509 11 C 1.2104 -3.8449 0.0021 C.ar 1 LIG1 -0.0608 12 C -1.8519 -5.4862 -1.5466 C.2 1 LIG1 0.1931 13 C -2.1340 -1.5693 2.4351 C.2 1 LIG1 0.3119 14 C -3.0165 -4.9588 -2.3130 C.ar 1 LIG1 0.0223 15 C -4.2009 -5.7260 -2.3905 C.ar 1 LIG1 -0.0509 16 C -2.9530 -3.7207 -2.9955 C.ar 1 LIG1 -0.0509 17 C -5.3105 -5.2544 -3.1189 C.ar 1 LIG1 -0.0611 18 C -4.0633 -3.2500 -3.7231 C.ar 1 LIG1 -0.0611 19 C -5.2431 -4.0153 -3.7833 C.ar 1 LIG1 -0.0617 20 H -0.4996 -0.5867 1.5055 H 1 LIG1 0.0459 21 H -2.6183 -3.1909 -0.2406 H 1 LIG1 0.0628 22 H 1.2939 -2.0178 1.1387 H 1 LIG1 0.0621 23 H -3.0434 -0.9084 -0.1694 H 1 LIG1 0.0241 24 H -2.5053 0.5585 0.6363 H 1 LIG1 0.0241 25 H -1.5676 -0.1030 -0.6909 H 1 LIG1 0.0241 26 H 0.8344 -5.6199 -1.1561 H 1 LIG1 0.0625 27 H 2.2717 -4.0299 0.0789 H 1 LIG1 0.0618 28 H -4.2686 -6.6798 -1.8868 H 1 LIG1 0.0625 29 H -2.0528 -3.1235 -2.9713 H 1 LIG1 0.0625 30 H -6.2136 -5.8448 -3.1686 H 1 LIG1 0.0618 31 H -4.0081 -2.3023 -4.2384 H 1 LIG1 0.0618 32 H -6.0939 -3.6544 -4.3423 H 1 LIG1 0.0618 33 H -3.0161 -0.6589 3.8898 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 33 1 3 2 12 2 4 3 13 2 5 4 5 1 6 4 9 1 7 4 13 1 8 4 20 1 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 6 21 1 13 7 10 ar 14 7 12 1 15 8 11 ar 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 27 1 23 12 14 1 24 14 15 ar 25 14 16 ar 26 15 17 ar 27 15 28 1 28 16 18 ar 29 16 29 1 30 17 19 ar 31 17 30 1 32 18 19 ar 33 18 31 1 34 19 32 1 @MOLECULE KETOPROFEN 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.2899 0.4361 1.7067 O.3 1 LIG1 -0.4802 2 O -1.7612 -6.7423 -1.8163 O.2 1 LIG1 -0.2867 3 O -1.7298 -0.6287 -0.2479 O.2 1 LIG1 -0.2503 4 C -1.6383 -1.8690 1.8672 C.3 1 LIG1 0.0784 5 C -1.0073 -3.0169 1.0800 C.ar 1 LIG1 -0.0333 6 C -1.7534 -3.7331 0.1169 C.ar 1 LIG1 -0.0470 7 C -1.1618 -4.7803 -0.6266 C.ar 1 LIG1 0.0225 8 C 0.3377 -3.3740 1.3145 C.ar 1 LIG1 -0.0578 9 C -2.9182 -2.3066 2.6054 C.3 1 LIG1 -0.0482 10 C 0.1808 -5.1333 -0.3684 C.ar 1 LIG1 -0.0509 11 C 0.9274 -4.4311 0.5964 C.ar 1 LIG1 -0.0608 12 C -1.9348 -5.5340 -1.6532 C.2 1 LIG1 0.1931 13 C -1.8872 -0.6406 0.9723 C.2 1 LIG1 0.3119 14 C -2.9226 -4.7807 -2.4782 C.ar 1 LIG1 0.0223 15 C -4.1048 -5.4265 -2.9059 C.ar 1 LIG1 -0.0509 16 C -2.6899 -3.4415 -2.8731 C.ar 1 LIG1 -0.0509 17 C -5.0481 -4.7401 -3.6953 C.ar 1 LIG1 -0.0611 18 C -3.6344 -2.7558 -3.6613 C.ar 1 LIG1 -0.0611 19 C -4.8147 -3.4039 -4.0710 C.ar 1 LIG1 -0.0617 20 H -0.9195 -1.5542 2.6251 H 1 LIG1 0.0459 21 H -2.7849 -3.4636 -0.0580 H 1 LIG1 0.0628 22 H 0.9243 -2.8405 2.0481 H 1 LIG1 0.0621 23 H -2.7160 -3.1555 3.2590 H 1 LIG1 0.0241 24 H -3.3135 -1.5060 3.2315 H 1 LIG1 0.0241 25 H -3.7079 -2.6017 1.9141 H 1 LIG1 0.0241 26 H 0.6499 -5.9391 -0.9149 H 1 LIG1 0.0625 27 H 1.9560 -4.7020 0.7838 H 1 LIG1 0.0618 28 H -4.2995 -6.4523 -2.6266 H 1 LIG1 0.0625 29 H -1.7858 -2.9278 -2.5787 H 1 LIG1 0.0625 30 H -5.9513 -5.2400 -4.0132 H 1 LIG1 0.0618 31 H -3.4509 -1.7324 -3.9539 H 1 LIG1 0.0618 32 H -5.5382 -2.8780 -4.6765 H 1 LIG1 0.0618 33 H -2.4404 1.1977 1.1683 H 1 LIG1 0.2951 @BOND 1 1 13 1 2 1 33 1 3 2 12 2 4 3 13 2 5 4 5 1 6 4 9 1 7 4 13 1 8 4 20 1 9 5 6 ar 10 5 8 ar 11 6 7 ar 12 6 21 1 13 7 10 ar 14 7 12 1 15 8 11 ar 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 27 1 23 12 14 1 24 14 15 ar 25 14 16 ar 26 15 17 ar 27 15 28 1 28 16 18 ar 29 16 29 1 30 17 19 ar 31 17 30 1 32 18 19 ar 33 18 31 1 34 19 32 1 @MOLECULE FLURBIPROFEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.4341 -4.9957 0.2409 F 1 LIG1 -0.2048 2 O -0.6247 1.4616 1.0433 O.3 1 LIG1 -0.4802 3 O -0.8813 -0.5587 2.1018 O.2 1 LIG1 -0.2503 4 C -0.4251 -0.5137 -0.3070 C.3 1 LIG1 0.0785 5 C -0.3078 -2.0361 -0.2337 C.ar 1 LIG1 -0.0312 6 C -0.0585 -4.8735 -0.1089 C.ar 1 LIG1 0.0173 7 C -1.4445 -2.8495 -0.0339 C.ar 1 LIG1 -0.0219 8 C 0.9540 -2.6505 -0.3682 C.ar 1 LIG1 -0.0570 9 C -1.3219 -4.2510 0.0298 C.ar 1 LIG1 0.1313 10 C 1.0740 -4.0517 -0.3050 C.ar 1 LIG1 -0.0510 11 C -1.4804 -0.0573 -1.3333 C.3 1 LIG1 -0.0482 12 C 0.0925 -6.3408 -0.0491 C.ar 1 LIG1 -0.0151 13 C -0.6763 0.0989 1.0827 C.2 1 LIG1 0.3119 14 C -0.7685 -7.1938 -0.7773 C.ar 1 LIG1 -0.0539 15 C 1.1136 -6.9277 0.7332 C.ar 1 LIG1 -0.0539 16 C -0.6182 -8.5931 -0.7225 C.ar 1 LIG1 -0.0612 17 C 1.2680 -8.3265 0.7917 C.ar 1 LIG1 -0.0612 18 C 0.4009 -9.1614 0.0634 C.ar 1 LIG1 -0.0617 19 H 0.5381 -0.1261 -0.6421 H 1 LIG1 0.0459 20 H -2.4203 -2.4022 0.0836 H 1 LIG1 0.0649 21 H 1.8391 -2.0504 -0.5211 H 1 LIG1 0.0621 22 H 2.0512 -4.4984 -0.4165 H 1 LIG1 0.0625 23 H -2.4872 -0.3647 -1.0495 H 1 LIG1 0.0241 24 H -1.4890 1.0276 -1.4435 H 1 LIG1 0.0241 25 H -1.2702 -0.4780 -2.3170 H 1 LIG1 0.0241 26 H -1.5520 -6.7744 -1.3914 H 1 LIG1 0.0624 27 H 1.7856 -6.3016 1.3019 H 1 LIG1 0.0624 28 H -1.2847 -9.2300 -1.2852 H 1 LIG1 0.0618 29 H 2.0518 -8.7584 1.3964 H 1 LIG1 0.0618 30 H 0.5177 -10.2343 0.1068 H 1 LIG1 0.0618 31 H -0.7712 1.8478 1.8929 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 2 13 1 3 2 31 1 4 3 13 2 5 4 5 1 6 4 11 1 7 4 13 1 8 4 19 1 9 5 7 ar 10 5 8 ar 11 6 9 ar 12 6 10 ar 13 6 12 1 14 7 9 ar 15 7 20 1 16 8 10 ar 17 8 21 1 18 10 22 1 19 11 23 1 20 11 24 1 21 11 25 1 22 12 14 ar 23 12 15 ar 24 14 16 ar 25 14 26 1 26 15 17 ar 27 15 27 1 28 16 18 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE FLURBIPROFEN 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -2.0655 -4.8116 -1.1989 F 1 LIG1 -0.2048 2 O -0.9145 0.1257 -1.3989 O.3 1 LIG1 -0.4802 3 O 0.8725 0.9358 -0.2036 O.2 1 LIG1 -0.2503 4 C -0.6969 -0.5526 0.9081 C.3 1 LIG1 0.0785 5 C -0.5142 -2.0496 0.6647 C.ar 1 LIG1 -0.0312 6 C -0.1378 -4.8443 0.2376 C.ar 1 LIG1 0.0173 7 C -1.3845 -2.7719 -0.1809 C.ar 1 LIG1 -0.0219 8 C 0.5439 -2.7353 1.2959 C.ar 1 LIG1 -0.0570 9 C -1.1999 -4.1521 -0.3915 C.ar 1 LIG1 0.1313 10 C 0.7266 -4.1149 1.0842 C.ar 1 LIG1 -0.0510 11 C -2.1456 -0.1617 1.2586 C.3 1 LIG1 -0.0482 12 C 0.0762 -6.2900 0.0284 C.ar 1 LIG1 -0.0151 13 C -0.1487 0.2562 -0.2766 C.2 1 LIG1 0.3119 14 C 0.0486 -6.8522 -1.2686 C.ar 1 LIG1 -0.0539 15 C 0.3255 -7.1464 1.1254 C.ar 1 LIG1 -0.0539 16 C 0.2587 -8.2310 -1.4651 C.ar 1 LIG1 -0.0612 17 C 0.5359 -8.5260 0.9343 C.ar 1 LIG1 -0.0612 18 C 0.5021 -9.0701 -0.3625 C.ar 1 LIG1 -0.0617 19 H -0.0858 -0.2859 1.7718 H 1 LIG1 0.0459 20 H -2.2015 -2.2725 -0.6795 H 1 LIG1 0.0649 21 H 1.2251 -2.2055 1.9457 H 1 LIG1 0.0621 22 H 1.5487 -4.6150 1.5752 H 1 LIG1 0.0625 23 H -2.4853 -0.6943 2.1473 H 1 LIG1 0.0241 24 H -2.2222 0.9054 1.4702 H 1 LIG1 0.0241 25 H -2.8452 -0.3846 0.4529 H 1 LIG1 0.0241 26 H -0.1299 -6.2216 -2.1273 H 1 LIG1 0.0624 27 H 0.3509 -6.7460 2.1284 H 1 LIG1 0.0624 28 H 0.2343 -8.6438 -2.4629 H 1 LIG1 0.0618 29 H 0.7225 -9.1664 1.7838 H 1 LIG1 0.0618 30 H 0.6634 -10.1277 -0.5112 H 1 LIG1 0.0618 31 H -0.5694 0.6221 -2.1248 H 1 LIG1 0.2951 @BOND 1 1 9 1 2 2 13 1 3 2 31 1 4 3 13 2 5 4 5 1 6 4 11 1 7 4 13 1 8 4 19 1 9 5 7 ar 10 5 8 ar 11 6 9 ar 12 6 10 ar 13 6 12 1 14 7 9 ar 15 7 20 1 16 8 10 ar 17 8 21 1 18 10 22 1 19 11 23 1 20 11 24 1 21 11 25 1 22 12 14 ar 23 12 15 ar 24 14 16 ar 25 14 26 1 26 15 17 ar 27 15 27 1 28 16 18 ar 29 16 28 1 30 17 18 ar 31 17 29 1 32 18 30 1 @MOLECULE FLECAINIDE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.0080 1.7671 -0.2874 F 1 LIG1 -0.1671 2 C -0.3063 1.9059 -0.4593 C.3 1 LIG1 0.4236 3 C -0.9447 2.5165 0.7943 C.3 1 LIG1 0.1842 4 O -0.7203 1.6567 1.9050 O.3 1 LIG1 -0.4830 5 C -1.2067 0.4635 6.6258 C.2 1 LIG1 0.2478 6 N 0.0261 -0.0652 6.6695 N.am 1 LIG1 -0.3098 7 C 0.5157 -0.9600 7.7137 C.3 1 LIG1 0.0273 8 C 0.7988 -0.2128 9.0332 C.3 1 LIG1 0.0231 9 C -0.9765 1.1606 4.2138 C.ar 1 LIG1 -0.0043 10 C -1.2150 2.0344 3.1348 C.ar 1 LIG1 0.1219 11 C -1.9441 3.2244 3.3700 C.ar 1 LIG1 -0.0164 12 C -2.4119 3.5248 4.6619 C.ar 1 LIG1 -0.0157 13 C -2.1525 2.6594 5.7429 C.ar 1 LIG1 0.1332 14 C -1.4378 1.4532 5.5183 C.ar 1 LIG1 0.0817 15 F -0.5182 2.7141 -1.4972 F 1 LIG1 -0.1671 16 F -0.8515 0.7188 -0.7239 F 1 LIG1 -0.1671 17 O -2.6308 3.0156 6.9804 O.3 1 LIG1 -0.4823 18 C -1.6569 3.5297 7.8861 C.3 1 LIG1 0.1842 19 C -1.2703 4.9838 7.5671 C.3 1 LIG1 0.4236 20 F -0.4051 5.0323 6.5543 F 1 LIG1 -0.1671 21 F -2.3532 5.7004 7.2663 F 1 LIG1 -0.1671 22 F -0.6944 5.5232 8.6407 F 1 LIG1 -0.1671 23 O -2.0802 0.2203 7.4584 O.2 1 LIG1 -0.2701 24 C 1.2359 -1.1758 10.1560 C.3 1 LIG1 -0.0361 25 C 1.5221 -0.4089 11.4537 C.3 1 LIG1 -0.0504 26 C 2.5272 0.7153 11.1747 C.3 1 LIG1 -0.0404 27 C 2.0505 1.5951 10.0059 C.3 1 LIG1 -0.0038 28 N 1.8501 0.7805 8.8114 N.3 1 LIG1 -0.3118 29 H -0.1092 0.3040 9.3480 H 1 LIG1 0.0476 30 H -2.0153 2.6479 0.6297 H 1 LIG1 0.0788 31 H -0.5077 3.4983 0.9831 H 1 LIG1 0.0788 32 H 0.6825 0.2008 5.9499 H 1 LIG1 0.1491 33 H 1.4215 -1.4490 7.3530 H 1 LIG1 0.0477 34 H -0.2156 -1.7530 7.8793 H 1 LIG1 0.0477 35 H -0.4400 0.2422 4.0225 H 1 LIG1 0.0663 36 H -2.1604 3.9242 2.5774 H 1 LIG1 0.0655 37 H -2.9667 4.4365 4.8286 H 1 LIG1 0.0655 38 H -2.0911 3.4826 8.8850 H 1 LIG1 0.0788 39 H -0.7645 2.9041 7.9186 H 1 LIG1 0.0788 40 H 0.4593 -1.9201 10.3349 H 1 LIG1 0.0281 41 H 2.1272 -1.7254 9.8495 H 1 LIG1 0.0281 42 H 0.5951 0.0145 11.8425 H 1 LIG1 0.0266 43 H 1.9064 -1.0834 12.2193 H 1 LIG1 0.0266 44 H 2.6646 1.3237 12.0689 H 1 LIG1 0.0277 45 H 3.5024 0.2874 10.9377 H 1 LIG1 0.0277 46 H 1.1240 2.1109 10.2621 H 1 LIG1 0.0424 47 H 2.7943 2.3623 9.7895 H 1 LIG1 0.0424 48 H 1.5857 1.3753 8.0392 H 1 LIG1 0.1223 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 30 1 7 3 31 1 8 4 10 1 9 5 23 2 10 5 14 1 11 5 6 am 12 6 7 1 13 6 32 1 14 7 8 1 15 7 33 1 16 7 34 1 17 8 24 1 18 8 28 1 19 8 29 1 20 9 10 ar 21 9 14 ar 22 9 35 1 23 10 11 ar 24 11 12 ar 25 11 36 1 26 12 13 ar 27 12 37 1 28 13 17 1 29 13 14 ar 30 17 18 1 31 18 19 1 32 18 38 1 33 18 39 1 34 19 20 1 35 19 21 1 36 19 22 1 37 24 25 1 38 24 40 1 39 24 41 1 40 25 26 1 41 25 42 1 42 25 43 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 48 1 @MOLECULE FLECAINIDE 48 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.0932 1.6362 -0.2920 F 1 LIG1 -0.1671 2 C -0.2160 1.8086 -0.4726 C.3 1 LIG1 0.4236 3 C -0.8412 2.4653 0.7643 C.3 1 LIG1 0.1842 4 O -0.6454 1.6249 1.8950 O.3 1 LIG1 -0.4830 5 C -1.1841 0.5530 6.6398 C.2 1 LIG1 0.2478 6 N 0.0310 -0.0143 6.6982 N.am 1 LIG1 -0.3098 7 C 0.4978 -0.9173 7.7461 C.3 1 LIG1 0.0273 8 C 1.1302 -0.1472 8.9236 C.3 1 LIG1 0.0231 9 C -0.9245 1.1881 4.2131 C.ar 1 LIG1 -0.0043 10 C -1.1337 2.0440 3.1137 C.ar 1 LIG1 0.1219 11 C -1.8291 3.2596 3.3191 C.ar 1 LIG1 -0.0164 12 C -2.2933 3.6021 4.6018 C.ar 1 LIG1 -0.0157 13 C -2.0632 2.7537 5.7026 C.ar 1 LIG1 0.1332 14 C -1.3821 1.5231 5.5087 C.ar 1 LIG1 0.0817 15 F -0.4010 2.5989 -1.5293 F 1 LIG1 -0.1671 16 F -0.7940 0.6319 -0.7128 F 1 LIG1 -0.1671 17 O -2.5355 3.1485 6.9306 O.3 1 LIG1 -0.4823 18 C -1.5522 3.6746 7.8186 C.3 1 LIG1 0.1842 19 C -1.1796 5.1281 7.4814 C.3 1 LIG1 0.4236 20 F -0.3256 5.1730 6.4591 F 1 LIG1 -0.1671 21 F -2.2710 5.8336 7.1846 F 1 LIG1 -0.1671 22 F -0.5969 5.6827 8.5437 F 1 LIG1 -0.1671 23 O -2.0667 0.3589 7.4755 O.2 1 LIG1 -0.2701 24 C 2.0174 -1.0550 9.8007 C.3 1 LIG1 -0.0361 25 C 2.6314 -0.2605 10.9618 C.3 1 LIG1 -0.0504 26 C 1.5208 0.4540 11.7424 C.3 1 LIG1 -0.0404 27 C 0.6290 1.2772 10.7964 C.3 1 LIG1 -0.0038 28 N 0.0707 0.4119 9.7629 N.3 1 LIG1 -0.3118 29 H 1.7403 0.6651 8.5247 H 1 LIG1 0.0476 30 H -1.9070 2.6234 0.5922 H 1 LIG1 0.0788 31 H -0.3770 3.4384 0.9327 H 1 LIG1 0.0788 32 H 0.6941 0.2236 5.9752 H 1 LIG1 0.1491 33 H 1.2492 -1.5612 7.2881 H 1 LIG1 0.0477 34 H -0.3013 -1.5795 8.0852 H 1 LIG1 0.0477 35 H -0.4139 0.2507 4.0446 H 1 LIG1 0.0663 36 H -2.0220 3.9473 2.5101 H 1 LIG1 0.0655 37 H -2.8225 4.5327 4.7456 H 1 LIG1 0.0655 38 H -1.9712 3.6326 8.8242 H 1 LIG1 0.0788 39 H -0.6557 3.0541 7.8412 H 1 LIG1 0.0788 40 H 1.4288 -1.8864 10.1920 H 1 LIG1 0.0281 41 H 2.8141 -1.4954 9.2004 H 1 LIG1 0.0281 42 H 3.1961 -0.9210 11.6203 H 1 LIG1 0.0266 43 H 3.3369 0.4740 10.5714 H 1 LIG1 0.0266 44 H 0.9121 -0.2811 12.2709 H 1 LIG1 0.0277 45 H 1.9561 1.1011 12.5044 H 1 LIG1 0.0277 46 H -0.1884 1.7321 11.3563 H 1 LIG1 0.0424 47 H 1.1938 2.0893 10.3365 H 1 LIG1 0.0424 48 H -0.5822 0.9251 9.1866 H 1 LIG1 0.1223 @BOND 1 1 2 1 2 2 16 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 30 1 7 3 31 1 8 4 10 1 9 5 23 2 10 5 14 1 11 5 6 am 12 6 7 1 13 6 32 1 14 7 8 1 15 7 33 1 16 7 34 1 17 8 24 1 18 8 28 1 19 8 29 1 20 9 10 ar 21 9 14 ar 22 9 35 1 23 10 11 ar 24 11 12 ar 25 11 36 1 26 12 13 ar 27 12 37 1 28 13 17 1 29 13 14 ar 30 17 18 1 31 18 19 1 32 18 38 1 33 18 39 1 34 19 20 1 35 19 21 1 36 19 22 1 37 24 25 1 38 24 40 1 39 24 41 1 40 25 26 1 41 25 42 1 42 25 43 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 48 1 @MOLECULE NIMODIPINE 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6676 0.8533 0.4776 O.3 1 LIG1 -0.4586 2 O -5.5090 0.2644 -0.7476 O.3 1 LIG1 -0.4590 3 O 1.2418 -1.2302 1.1856 O.2 1 LIG1 -0.2452 4 O -4.0011 1.8279 -1.4401 O.2 1 LIG1 -0.2452 5 O -5.8491 2.8640 0.7786 O.3 1 LIG1 -0.3796 6 O -1.6755 5.0554 1.6547 O.co2 1 LIG1 -0.5760 7 O -2.5715 5.0442 3.6217 O.2 1 LIG1 0.0414 8 N -2.3588 -2.5556 -0.8109 N.pl3 1 LIG1 -0.3207 9 N -2.1973 4.4751 2.6013 N.pl3 1 LIG1 0.0796 10 C -1.9482 0.2029 -0.0962 C.3 1 LIG1 0.0508 11 C -0.8761 -0.8936 0.0666 C.2 1 LIG1 0.0652 12 C -3.2198 -0.3313 -0.7706 C.2 1 LIG1 0.0652 13 C -2.2633 0.9308 1.2122 C.ar 1 LIG1 -0.0287 14 C -1.1326 -2.1818 -0.2814 C.2 1 LIG1 0.0157 15 C -3.3673 -1.6440 -1.0786 C.2 1 LIG1 0.0157 16 C 0.4464 -0.4733 0.6263 C.2 1 LIG1 0.3378 17 C -2.0915 2.3281 1.3078 C.ar 1 LIG1 0.0197 18 C -4.2640 0.6927 -1.0391 C.2 1 LIG1 0.3376 19 C -2.7425 0.2115 2.3268 C.ar 1 LIG1 -0.0572 20 C -0.1598 -3.3493 -0.1821 C.3 1 LIG1 -0.0260 21 C -4.5680 -2.2723 -1.7732 C.3 1 LIG1 -0.0260 22 C -2.3843 3.0144 2.5086 C.ar 1 LIG1 0.2734 23 C -3.0402 0.8837 3.5258 C.ar 1 LIG1 -0.0551 24 C 1.8420 1.4726 0.9892 C.3 1 LIG1 0.0978 25 C -2.8605 2.2768 3.6174 C.ar 1 LIG1 0.0156 26 C -6.6089 1.1642 -0.7676 C.3 1 LIG1 0.1160 27 C 2.9091 1.5254 -0.1134 C.3 1 LIG1 -0.0280 28 C 1.4573 2.8692 1.4928 C.3 1 LIG1 -0.0280 29 C -6.7959 1.8216 0.6086 C.3 1 LIG1 0.0815 30 C -5.9622 3.5029 2.0376 C.3 1 LIG1 0.0366 31 H -1.5334 0.9281 -0.7988 H 1 LIG1 0.0451 32 H -2.4985 -3.5215 -1.0709 H 1 LIG1 0.1516 33 H -1.7311 2.8725 0.4472 H 1 LIG1 0.0688 34 H -2.8841 -0.8576 2.2624 H 1 LIG1 0.0621 35 H 0.0763 -3.5635 0.8606 H 1 LIG1 0.0290 36 H -0.5734 -4.2600 -0.6175 H 1 LIG1 0.0290 37 H 0.7663 -3.1250 -0.7122 H 1 LIG1 0.0290 38 H -4.3593 -3.2944 -2.0919 H 1 LIG1 0.0290 39 H -5.4257 -2.3073 -1.1012 H 1 LIG1 0.0290 40 H -4.8426 -1.7022 -2.6613 H 1 LIG1 0.0290 41 H -3.4068 0.3299 4.3774 H 1 LIG1 0.0620 42 H 2.2332 0.9096 1.8378 H 1 LIG1 0.0728 43 H -3.0939 2.7728 4.5480 H 1 LIG1 0.0685 44 H -6.5172 1.9115 -1.5571 H 1 LIG1 0.0721 45 H -7.4961 0.5756 -1.0014 H 1 LIG1 0.0721 46 H 3.8190 2.0066 0.2458 H 1 LIG1 0.0265 47 H 3.1770 0.5231 -0.4486 H 1 LIG1 0.0265 48 H 2.5549 2.0838 -0.9804 H 1 LIG1 0.0265 49 H 2.3257 3.3968 1.8875 H 1 LIG1 0.0265 50 H 1.0302 3.4765 0.6940 H 1 LIG1 0.0265 51 H 0.7197 2.8048 2.2929 H 1 LIG1 0.0265 52 H -7.7996 2.2444 0.6696 H 1 LIG1 0.0593 53 H -6.7070 1.0780 1.4024 H 1 LIG1 0.0593 54 H -5.2185 4.2959 2.1137 H 1 LIG1 0.0524 55 H -6.9476 3.9525 2.1659 H 1 LIG1 0.0524 56 H -5.7886 2.7994 2.8528 H 1 LIG1 0.0524 @BOND 1 1 16 1 2 1 24 1 3 2 18 1 4 2 26 1 5 3 16 2 6 4 18 2 7 5 29 1 8 5 30 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 8 32 1 14 9 22 1 15 10 11 1 16 10 12 1 17 10 13 1 18 10 31 1 19 11 14 2 20 11 16 1 21 12 15 2 22 12 18 1 23 13 17 ar 24 13 19 ar 25 14 20 1 26 15 21 1 27 17 22 ar 28 17 33 1 29 19 23 ar 30 19 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 38 1 35 21 39 1 36 21 40 1 37 22 25 ar 38 23 25 ar 39 23 41 1 40 24 27 1 41 24 28 1 42 24 42 1 43 25 43 1 44 26 29 1 45 26 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 30 54 1 56 30 55 1 57 30 56 1 @MOLECULE NIMODIPINE 56 57 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0822 0.2901 0.5383 O.3 1 LIG1 -0.4586 2 O -5.7815 -0.1902 -0.4686 O.3 1 LIG1 -0.4590 3 O 0.0285 -0.4082 2.4346 O.2 1 LIG1 -0.2452 4 O -5.3151 -1.0062 1.6098 O.2 1 LIG1 -0.2452 5 O -6.6610 2.5965 -0.3599 O.3 1 LIG1 -0.3796 6 O -2.9656 4.2023 -1.2534 O.co2 1 LIG1 -0.5760 7 O -3.3811 5.5905 0.3498 O.2 1 LIG1 0.0414 8 N -1.9870 -1.5700 -1.6922 N.pl3 1 LIG1 -0.3207 9 N -3.1307 4.4638 -0.0663 N.pl3 1 LIG1 0.0796 10 C -2.4793 -0.4522 0.9199 C.3 1 LIG1 0.0508 11 C -1.0773 -0.6670 0.3265 C.2 1 LIG1 0.0652 12 C -3.5824 -0.9250 -0.0385 C.2 1 LIG1 0.0652 13 C -2.7094 0.9787 1.4117 C.ar 1 LIG1 -0.0287 14 C -0.9022 -1.1987 -0.9120 C.2 1 LIG1 0.0157 15 C -3.2977 -1.4373 -1.2616 C.2 1 LIG1 0.0157 16 C 0.0512 -0.2638 1.2109 C.2 1 LIG1 0.3378 17 C -2.7852 2.0395 0.4833 C.ar 1 LIG1 0.0197 18 C -4.9705 -0.7412 0.4568 C.2 1 LIG1 0.3376 19 C -2.8698 1.2456 2.7871 C.ar 1 LIG1 -0.0572 20 C 0.4318 -1.5066 -1.5803 C.3 1 LIG1 -0.0260 21 C -4.3137 -1.9555 -2.2704 C.3 1 LIG1 -0.0260 22 C -3.0298 3.3641 0.9129 C.ar 1 LIG1 0.2734 23 C -3.1053 2.5607 3.2271 C.ar 1 LIG1 -0.0551 24 C 2.2445 0.7497 1.2170 C.3 1 LIG1 0.0978 25 C -3.1865 3.6136 2.2962 C.ar 1 LIG1 0.0156 26 C -7.0938 0.2362 -0.1276 C.3 1 LIG1 0.1160 27 C 3.2742 -0.3872 1.2941 C.3 1 LIG1 -0.0280 28 C 2.7818 1.9654 0.4528 C.3 1 LIG1 -0.0280 29 C -7.0659 1.6058 0.5705 C.3 1 LIG1 0.0815 30 C -6.6544 3.8974 0.2012 C.3 1 LIG1 0.0366 31 H -2.5406 -1.1144 1.7855 H 1 LIG1 0.0451 32 H -1.8142 -1.9767 -2.6004 H 1 LIG1 0.1516 33 H -2.6668 1.8221 -0.5684 H 1 LIG1 0.0688 34 H -2.8159 0.4431 3.5082 H 1 LIG1 0.0621 35 H 0.9321 -0.5864 -1.8828 H 1 LIG1 0.0290 36 H 1.0868 -2.0550 -0.9025 H 1 LIG1 0.0290 37 H 0.3031 -2.1176 -2.4748 H 1 LIG1 0.0290 38 H -3.8319 -2.5025 -3.0819 H 1 LIG1 0.0290 39 H -5.0211 -2.6339 -1.7925 H 1 LIG1 0.0290 40 H -4.8687 -1.1297 -2.7158 H 1 LIG1 0.0290 41 H -3.2285 2.7619 4.2811 H 1 LIG1 0.0620 42 H 1.9909 1.0746 2.2272 H 1 LIG1 0.0728 43 H -3.3741 4.6144 2.6565 H 1 LIG1 0.0685 44 H -7.6906 0.2968 -1.0378 H 1 LIG1 0.0721 45 H -7.5748 -0.5065 0.5104 H 1 LIG1 0.0721 46 H 4.1843 -0.0572 1.7953 H 1 LIG1 0.0265 47 H 2.8807 -1.2371 1.8524 H 1 LIG1 0.0265 48 H 3.5485 -0.7402 0.2995 H 1 LIG1 0.0265 49 H 3.6725 2.3688 0.9348 H 1 LIG1 0.0265 50 H 3.0448 1.7043 -0.5728 H 1 LIG1 0.0265 51 H 2.0373 2.7611 0.4139 H 1 LIG1 0.0265 52 H -8.0662 1.8412 0.9362 H 1 LIG1 0.0593 53 H -6.4000 1.5942 1.4349 H 1 LIG1 0.0593 54 H -6.3035 4.6148 -0.5406 H 1 LIG1 0.0524 55 H -7.6558 4.1966 0.5128 H 1 LIG1 0.0524 56 H -5.9896 3.9538 1.0638 H 1 LIG1 0.0524 @BOND 1 1 16 1 2 1 24 1 3 2 18 1 4 2 26 1 5 3 16 2 6 4 18 2 7 5 29 1 8 5 30 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 8 32 1 14 9 22 1 15 10 11 1 16 10 12 1 17 10 13 1 18 10 31 1 19 11 14 2 20 11 16 1 21 12 15 2 22 12 18 1 23 13 17 ar 24 13 19 ar 25 14 20 1 26 15 21 1 27 17 22 ar 28 17 33 1 29 19 23 ar 30 19 34 1 31 20 35 1 32 20 36 1 33 20 37 1 34 21 38 1 35 21 39 1 36 21 40 1 37 22 25 ar 38 23 25 ar 39 23 41 1 40 24 27 1 41 24 28 1 42 24 42 1 43 25 43 1 44 26 29 1 45 26 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 30 54 1 56 30 55 1 57 30 56 1 @MOLECULE MEXILETINE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1448 1.4960 0.0647 C.ar 1 LIG1 0.1263 2 O -0.2406 0.1287 0.1068 O.3 1 LIG1 -0.4899 3 C 1.1193 2.1163 0.2028 C.ar 1 LIG1 -0.0085 4 C -1.2996 2.2875 -0.1427 C.ar 1 LIG1 -0.0085 5 C -0.4930 -0.3848 1.4067 C.3 1 LIG1 0.1044 6 H -1.0002 -2.3268 0.6182 H 1 LIG1 0.0489 7 N -0.7440 -2.4540 2.6633 N.3 1 LIG1 -0.3247 8 C -0.3381 -1.9130 1.3796 C.3 1 LIG1 0.0365 9 C 0.0679 4.3088 -0.0266 C.ar 1 LIG1 -0.0610 10 C -1.1877 3.6927 -0.1813 C.ar 1 LIG1 -0.0554 11 C 1.2192 3.5223 0.1617 C.ar 1 LIG1 -0.0554 12 C -2.6612 1.6435 -0.3260 C.3 1 LIG1 -0.0362 13 C 2.3706 1.2798 0.3949 C.3 1 LIG1 -0.0362 14 C 1.1040 -2.3560 1.0943 C.3 1 LIG1 -0.0467 15 H 0.1890 0.0527 2.1383 H 1 LIG1 0.0712 16 H -1.5056 -0.1145 1.7092 H 1 LIG1 0.0712 17 H -0.6923 -3.4624 2.6407 H 1 LIG1 0.1186 18 H -1.7095 -2.2183 2.8440 H 1 LIG1 0.1186 19 H 0.1486 5.3854 -0.0579 H 1 LIG1 0.0618 20 H -2.0654 4.3040 -0.3326 H 1 LIG1 0.0621 21 H 2.1799 4.0036 0.2726 H 1 LIG1 0.0621 22 H -3.3352 2.3035 -0.8729 H 1 LIG1 0.0279 23 H -2.5813 0.7116 -0.8863 H 1 LIG1 0.0279 24 H -3.1095 1.4267 0.6435 H 1 LIG1 0.0279 25 H 3.2718 1.8732 0.2381 H 1 LIG1 0.0279 26 H 2.4029 0.8726 1.4054 H 1 LIG1 0.0279 27 H 2.3894 0.4496 -0.3116 H 1 LIG1 0.0279 28 H 1.7961 -1.9687 1.8431 H 1 LIG1 0.0246 29 H 1.1910 -3.4430 1.0882 H 1 LIG1 0.0246 30 H 1.4372 -1.9972 0.1202 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 3 11 ar 6 3 13 1 7 4 10 ar 8 4 12 1 9 5 8 1 10 5 15 1 11 5 16 1 12 6 8 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 14 1 17 9 10 ar 18 9 11 ar 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE MEXILETINE 30 30 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1626 1.7401 0.8278 C.ar 1 LIG1 0.1263 2 O -0.2418 0.6169 1.6104 O.3 1 LIG1 -0.4899 3 C 1.0948 2.1723 0.3443 C.ar 1 LIG1 -0.0085 4 C -1.3282 2.4833 0.5239 C.ar 1 LIG1 -0.0085 5 C -0.4796 -0.5744 0.8745 C.3 1 LIG1 0.1044 6 H -0.9685 -1.6686 2.6673 H 1 LIG1 0.0489 7 N -0.6975 -2.9877 1.1019 N.3 1 LIG1 -0.3247 8 C -0.3065 -1.7821 1.8081 C.3 1 LIG1 0.0365 9 C 0.0156 4.0540 -0.7784 C.ar 1 LIG1 -0.0610 10 C -1.2334 3.6351 -0.2841 C.ar 1 LIG1 -0.0554 11 C 1.1776 3.3262 -0.4622 C.ar 1 LIG1 -0.0554 12 C -2.6832 2.0576 1.0580 C.3 1 LIG1 -0.0362 13 C 2.3573 1.4036 0.6871 C.3 1 LIG1 -0.0362 14 C 1.1389 -1.9477 2.2986 C.3 1 LIG1 -0.0467 15 H -1.4934 -0.5518 0.4724 H 1 LIG1 0.0712 16 H 0.2019 -0.6509 0.0250 H 1 LIG1 0.0712 17 H -0.6338 -3.7826 1.7219 H 1 LIG1 0.1186 18 H -1.6646 -2.9196 0.8182 H 1 LIG1 0.1186 19 H 0.0832 4.9374 -1.3961 H 1 LIG1 0.0618 20 H -2.1193 4.2039 -0.5260 H 1 LIG1 0.0621 21 H 2.1331 3.6590 -0.8403 H 1 LIG1 0.0621 22 H -3.3686 2.9044 1.1042 H 1 LIG1 0.0279 23 H -3.1225 1.2990 0.4104 H 1 LIG1 0.0279 24 H -2.5958 1.6456 2.0636 H 1 LIG1 0.0279 25 H 3.2502 1.9854 0.4569 H 1 LIG1 0.0279 26 H 2.3814 1.1596 1.7494 H 1 LIG1 0.0279 27 H 2.4010 0.4741 0.1194 H 1 LIG1 0.0279 28 H 1.2390 -2.8148 2.9522 H 1 LIG1 0.0246 29 H 1.8312 -2.0745 1.4653 H 1 LIG1 0.0246 30 H 1.4615 -1.0739 2.8653 H 1 LIG1 0.0246 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 3 11 ar 6 3 13 1 7 4 10 ar 8 4 12 1 9 5 8 1 10 5 15 1 11 5 16 1 12 6 8 1 13 7 8 1 14 7 17 1 15 7 18 1 16 8 14 1 17 9 10 ar 18 9 11 ar 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 @MOLECULE ACEBUTOLOL 52 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.7236 0.0329 0.2723 C.ar 1 LIG1 0.0605 2 C -0.4742 -0.9762 -0.6988 C.ar 1 LIG1 0.1312 3 C 0.2131 0.2591 1.4179 C.2 1 LIG1 0.1637 4 C -4.3086 2.5961 -0.5637 C.2 1 LIG1 0.2172 5 N -4.0382 1.3503 -0.9956 N.am 1 LIG1 -0.2855 6 C -1.9061 0.8070 0.1835 C.ar 1 LIG1 -0.0265 7 C -2.8303 0.6123 -0.8678 C.ar 1 LIG1 0.0343 8 O 0.6900 -1.7124 -0.6023 O.3 1 LIG1 -0.4887 9 O -3.4979 3.3275 0.0051 O.2 1 LIG1 -0.2755 10 O 1.0029 -0.5815 1.8473 O.2 1 LIG1 -0.2922 11 N 3.2795 -4.8453 0.6883 N.3 1 LIG1 -0.3112 12 C -1.4188 -1.1782 -1.7367 C.ar 1 LIG1 -0.0175 13 C 2.2128 -3.5186 -1.1205 C.3 1 LIG1 0.1015 14 C 0.9059 -2.7978 -1.4954 C.3 1 LIG1 0.1166 15 C 2.3603 -3.7441 0.3958 C.3 1 LIG1 0.0254 16 C -2.5835 -0.3956 -1.8161 C.ar 1 LIG1 -0.0370 17 H 2.2261 -4.4768 -1.6418 H 1 LIG1 0.0640 18 O 3.2986 -2.7559 -1.6087 O.3 1 LIG1 -0.3872 19 C 3.3809 -5.2193 2.1013 C.3 1 LIG1 0.0021 20 C -5.7245 3.1038 -0.8572 C.3 1 LIG1 0.0240 21 C 0.1884 1.6348 2.0829 C.3 1 LIG1 -0.0013 22 C -6.2487 4.0884 0.2042 C.3 1 LIG1 -0.0476 23 C 4.2451 -6.4799 2.2361 C.3 1 LIG1 -0.0499 24 C 3.9402 -4.0744 2.9645 C.3 1 LIG1 -0.0499 25 C -7.6874 4.5379 -0.0742 C.3 1 LIG1 -0.0648 26 H -4.7639 0.9047 -1.5376 H 1 LIG1 0.1548 27 H -2.1194 1.5421 0.9435 H 1 LIG1 0.0644 28 H 3.0252 -5.6586 0.1372 H 1 LIG1 0.1223 29 H -1.2731 -1.9307 -2.4960 H 1 LIG1 0.0655 30 H 0.0784 -3.5031 -1.4023 H 1 LIG1 0.0723 31 H 0.9398 -2.4585 -2.5321 H 1 LIG1 0.0723 32 H 2.6787 -2.8198 0.8782 H 1 LIG1 0.0450 33 H 1.3807 -3.9870 0.8096 H 1 LIG1 0.0450 34 H -3.2860 -0.5713 -2.6179 H 1 LIG1 0.0637 35 H 3.2025 -2.6566 -2.5432 H 1 LIG1 0.2100 36 H 2.3855 -5.4665 2.4729 H 1 LIG1 0.0455 37 H -5.7203 3.5819 -1.8373 H 1 LIG1 0.0358 38 H -6.4035 2.2525 -0.9270 H 1 LIG1 0.0358 39 H 1.1005 1.7944 2.6583 H 1 LIG1 0.0309 40 H 0.1168 2.4239 1.3341 H 1 LIG1 0.0309 41 H -0.6615 1.7148 2.7607 H 1 LIG1 0.0309 42 H -6.2036 3.6263 1.1914 H 1 LIG1 0.0267 43 H -5.6060 4.9690 0.2457 H 1 LIG1 0.0267 44 H 4.3041 -6.8057 3.2750 H 1 LIG1 0.0245 45 H 3.8309 -7.3064 1.6578 H 1 LIG1 0.0245 46 H 5.2626 -6.3035 1.8851 H 1 LIG1 0.0245 47 H 4.0804 -4.3985 3.9959 H 1 LIG1 0.0245 48 H 4.9061 -3.7318 2.5918 H 1 LIG1 0.0245 49 H 3.2670 -3.2177 2.9923 H 1 LIG1 0.0245 50 H -8.0311 5.2351 0.6902 H 1 LIG1 0.0230 51 H -7.7634 5.0390 -1.0396 H 1 LIG1 0.0230 52 H -8.3714 3.6889 -0.0815 H 1 LIG1 0.0230 @BOND 1 1 2 ar 2 1 3 1 3 1 6 ar 4 2 8 1 5 2 12 ar 6 3 10 2 7 3 21 1 8 4 5 am 9 4 9 2 10 4 20 1 11 5 7 1 12 5 26 1 13 6 7 ar 14 6 27 1 15 7 16 ar 16 8 14 1 17 11 15 1 18 11 19 1 19 11 28 1 20 12 16 ar 21 12 29 1 22 13 14 1 23 13 15 1 24 13 18 1 25 13 17 1 26 14 30 1 27 14 31 1 28 15 32 1 29 15 33 1 30 16 34 1 31 18 35 1 32 19 23 1 33 19 24 1 34 19 36 1 35 20 22 1 36 20 37 1 37 20 38 1 38 21 39 1 39 21 40 1 40 21 41 1 41 22 25 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 25 52 1 @MOLECULE ACEBUTOLOL 52 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6530 0.0737 0.3712 C.ar 1 LIG1 0.0605 2 C -0.2903 -0.7927 -0.6975 C.ar 1 LIG1 0.1312 3 C 0.1660 0.1502 1.6233 C.2 1 LIG1 0.1637 4 C -4.6613 2.0416 -0.0991 C.2 1 LIG1 0.2172 5 N -3.8423 1.5452 -1.0449 N.am 1 LIG1 -0.2855 6 C -1.8346 0.8483 0.2672 C.ar 1 LIG1 -0.0265 7 C -2.6586 0.7758 -0.8790 C.ar 1 LIG1 0.0343 8 O 0.8691 -1.5341 -0.5852 O.3 1 LIG1 -0.4887 9 O -4.5176 1.8642 1.1106 O.2 1 LIG1 -0.2755 10 O 0.9518 -0.7212 1.9948 O.2 1 LIG1 -0.2922 11 N 3.4451 -4.5028 0.7760 N.3 1 LIG1 -0.3112 12 C -1.1139 -0.8432 -1.8504 C.ar 1 LIG1 -0.0175 13 C 2.4122 -3.2942 -1.1181 C.3 1 LIG1 0.1015 14 C 1.1551 -2.5287 -1.5590 C.3 1 LIG1 0.1166 15 C 2.1758 -4.1087 0.1652 C.3 1 LIG1 0.0254 16 C -2.2792 -0.0631 -1.9410 C.ar 1 LIG1 -0.0370 17 H 3.2264 -2.5826 -0.9713 H 1 LIG1 0.0640 18 O 2.7665 -4.1850 -2.1575 O.3 1 LIG1 -0.3872 19 C 3.3332 -5.3599 1.9588 C.3 1 LIG1 0.0021 20 C -5.8596 2.8435 -0.6185 C.3 1 LIG1 0.0240 21 C 0.0198 1.4035 2.4855 C.3 1 LIG1 -0.0013 22 C -6.2973 3.9682 0.3376 C.3 1 LIG1 -0.0476 23 C 4.7299 -5.8356 2.3794 C.3 1 LIG1 -0.0499 24 C 2.6218 -4.6478 3.1233 C.3 1 LIG1 -0.0499 25 C -7.4573 4.7968 -0.2257 C.3 1 LIG1 -0.0648 26 H -4.1399 1.6818 -1.9998 H 1 LIG1 0.1548 27 H -2.1114 1.5087 1.0733 H 1 LIG1 0.0644 28 H 4.0188 -4.9621 0.0752 H 1 LIG1 0.1223 29 H -0.8701 -1.4727 -2.6923 H 1 LIG1 0.0655 30 H 0.3154 -3.2177 -1.6679 H 1 LIG1 0.0723 31 H 1.3339 -2.0516 -2.5241 H 1 LIG1 0.0723 32 H 1.6107 -3.4979 0.8688 H 1 LIG1 0.0450 33 H 1.5608 -4.9833 -0.0513 H 1 LIG1 0.0450 34 H -2.8865 -0.1199 -2.8327 H 1 LIG1 0.0637 35 H 2.9611 -3.6806 -2.9326 H 1 LIG1 0.2100 36 H 2.7525 -6.2459 1.6987 H 1 LIG1 0.0455 37 H -5.6106 3.2720 -1.5905 H 1 LIG1 0.0358 38 H -6.6876 2.1533 -0.7837 H 1 LIG1 0.0358 39 H 0.8487 1.4784 3.1898 H 1 LIG1 0.0309 40 H 0.0193 2.3000 1.8654 H 1 LIG1 0.0309 41 H -0.9091 1.3680 3.0547 H 1 LIG1 0.0309 42 H -6.5992 3.5457 1.2971 H 1 LIG1 0.0267 43 H -5.4534 4.6285 0.5427 H 1 LIG1 0.0267 44 H 4.6736 -6.5099 3.2345 H 1 LIG1 0.0245 45 H 5.2235 -6.3748 1.5702 H 1 LIG1 0.0245 46 H 5.3680 -4.9966 2.6595 H 1 LIG1 0.0245 47 H 2.6198 -5.2720 4.0172 H 1 LIG1 0.0245 48 H 3.1170 -3.7097 3.3769 H 1 LIG1 0.0245 49 H 1.5804 -4.4259 2.8916 H 1 LIG1 0.0245 50 H -7.7475 5.5828 0.4718 H 1 LIG1 0.0230 51 H -7.1813 5.2730 -1.1669 H 1 LIG1 0.0230 52 H -8.3336 4.1742 -0.4083 H 1 LIG1 0.0230 @BOND 1 1 2 ar 2 1 3 1 3 1 6 ar 4 2 8 1 5 2 12 ar 6 3 10 2 7 3 21 1 8 4 5 am 9 4 9 2 10 4 20 1 11 5 7 1 12 5 26 1 13 6 7 ar 14 6 27 1 15 7 16 ar 16 8 14 1 17 11 15 1 18 11 19 1 19 11 28 1 20 12 16 ar 21 12 29 1 22 13 14 1 23 13 15 1 24 13 18 1 25 13 17 1 26 14 30 1 27 14 31 1 28 15 32 1 29 15 33 1 30 16 34 1 31 18 35 1 32 19 23 1 33 19 24 1 34 19 36 1 35 20 22 1 36 20 37 1 37 20 38 1 38 21 39 1 39 21 40 1 40 21 41 1 41 22 25 1 42 22 42 1 43 22 43 1 44 23 44 1 45 23 45 1 46 23 46 1 47 24 47 1 48 24 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 25 52 1 @MOLECULE ETODOLAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.9093 1.6211 -0.2258 O.3 1 LIG1 -0.3664 2 O 1.5622 -2.7260 -1.2689 O.3 1 LIG1 -0.4805 3 O -0.3177 -2.0693 -2.4164 O.2 1 LIG1 -0.2509 4 N 0.9498 -1.6385 1.5362 N.ar 1 LIG1 -0.3552 5 C 0.4404 0.2579 -0.1377 C.3 1 LIG1 0.1190 6 C 0.9920 -0.3078 1.1532 C.ar 1 LIG1 0.0531 7 C 1.6085 0.4068 2.1405 C.ar 1 LIG1 -0.0141 8 C 1.8252 1.8753 2.0239 C.3 1 LIG1 -0.0018 9 C -1.1174 0.2986 -0.2245 C.3 1 LIG1 -0.0205 10 C 1.0976 -0.3715 -1.3990 C.3 1 LIG1 0.0793 11 C 1.9605 -0.5146 3.1847 C.ar 1 LIG1 0.0035 12 C 0.8767 2.4398 0.9530 C.3 1 LIG1 0.0529 13 C 1.5313 -1.8129 2.7781 C.ar 1 LIG1 0.0502 14 C 1.7264 -2.9523 3.5843 C.ar 1 LIG1 -0.0237 15 C -1.8855 -0.8883 0.3844 C.3 1 LIG1 -0.0623 16 C 2.6003 -0.4055 4.4415 C.ar 1 LIG1 -0.0523 17 C 0.6814 -1.8037 -1.7523 C.2 1 LIG1 0.3079 18 C 1.2528 -4.3169 3.1180 C.3 1 LIG1 -0.0286 19 C 2.3640 -2.8074 4.8324 C.ar 1 LIG1 -0.0566 20 C 2.7996 -1.5375 5.2574 C.ar 1 LIG1 -0.0608 21 C -0.2452 -4.5277 3.3655 C.3 1 LIG1 -0.0612 22 H 1.6623 2.3757 2.9786 H 1 LIG1 0.0336 23 H 2.8586 2.0703 1.7365 H 1 LIG1 0.0336 24 H -1.4915 1.1789 0.2942 H 1 LIG1 0.0294 25 H -1.4212 0.4427 -1.2619 H 1 LIG1 0.0294 26 H 0.8518 0.2408 -2.2679 H 1 LIG1 0.0410 27 H 2.1842 -0.3264 -1.3099 H 1 LIG1 0.0410 28 H 1.1692 3.4574 0.6937 H 1 LIG1 0.0563 29 H -0.1366 2.5021 1.3478 H 1 LIG1 0.0563 30 H 0.5467 -2.3641 0.9617 H 1 LIG1 0.1657 31 H -2.9557 -0.7777 0.2095 H 1 LIG1 0.0231 32 H -1.5844 -1.8426 -0.0439 H 1 LIG1 0.0231 33 H -1.7423 -0.9437 1.4636 H 1 LIG1 0.0231 34 H 2.9396 0.5619 4.7810 H 1 LIG1 0.0624 35 H 1.4726 -4.4268 2.0555 H 1 LIG1 0.0311 36 H 1.8236 -5.0932 3.6291 H 1 LIG1 0.0311 37 H 2.5207 -3.6672 5.4675 H 1 LIG1 0.0621 38 H 3.2888 -1.4305 6.2145 H 1 LIG1 0.0618 39 H -0.5599 -5.5144 3.0253 H 1 LIG1 0.0233 40 H -0.4825 -4.4498 4.4269 H 1 LIG1 0.0233 41 H -0.8423 -3.7864 2.8334 H 1 LIG1 0.0233 42 H 1.3228 -3.6081 -1.5084 H 1 LIG1 0.2951 @BOND 1 1 5 1 2 1 12 1 3 2 17 1 4 2 42 1 5 3 17 2 6 4 6 ar 7 4 13 ar 8 4 30 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 ar 13 7 8 1 14 7 11 ar 15 8 12 1 16 8 22 1 17 8 23 1 18 9 15 1 19 9 24 1 20 9 25 1 21 10 17 1 22 10 26 1 23 10 27 1 24 11 13 ar 25 11 16 ar 26 12 28 1 27 12 29 1 28 13 14 ar 29 14 18 1 30 14 19 ar 31 15 31 1 32 15 32 1 33 15 33 1 34 16 20 ar 35 16 34 1 36 18 21 1 37 18 35 1 38 18 36 1 39 19 20 ar 40 19 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ETODOLAC 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7284 1.6472 -0.1980 O.3 1 LIG1 -0.3664 2 O -1.6947 -2.1444 0.4554 O.3 1 LIG1 -0.4805 3 O -1.6112 -1.8593 -1.8241 O.2 1 LIG1 -0.2509 4 N 1.2331 -1.6843 1.3620 N.ar 1 LIG1 -0.3552 5 C 0.5357 0.2163 -0.2403 C.3 1 LIG1 0.1190 6 C 1.1084 -0.3415 1.0449 C.ar 1 LIG1 0.0531 7 C 1.5278 0.3952 2.1161 C.ar 1 LIG1 -0.0141 8 C 1.4797 1.8833 2.1066 C.3 1 LIG1 -0.0018 9 C 1.3328 -0.1691 -1.5225 C.3 1 LIG1 -0.0205 10 C -1.0000 -0.0015 -0.3793 C.3 1 LIG1 0.0793 11 C 1.9608 -0.5249 3.1307 C.ar 1 LIG1 0.0035 12 C 0.4808 2.3426 1.0308 C.3 1 LIG1 0.0529 13 C 1.7630 -1.8454 2.6286 C.ar 1 LIG1 0.0502 14 C 2.0809 -2.9899 3.3871 C.ar 1 LIG1 -0.0237 15 C 1.8278 -1.6196 -1.6697 C.3 1 LIG1 -0.0623 16 C 2.4955 -0.3983 4.4341 C.ar 1 LIG1 -0.0523 17 C -1.4579 -1.4312 -0.6826 C.2 1 LIG1 0.3079 18 C 1.8490 -4.3789 2.8208 C.3 1 LIG1 -0.0286 19 C 2.6118 -2.8278 4.6822 C.ar 1 LIG1 -0.0566 20 C 2.8185 -1.5354 5.2018 C.ar 1 LIG1 -0.0608 21 C 0.3883 -4.8241 2.9547 C.3 1 LIG1 -0.0612 22 H 1.1940 2.2751 3.0830 H 1 LIG1 0.0336 23 H 2.4697 2.2812 1.8824 H 1 LIG1 0.0336 24 H 0.7542 0.1098 -2.4040 H 1 LIG1 0.0294 25 H 2.2300 0.4505 -1.5648 H 1 LIG1 0.0294 26 H -1.5179 0.3368 0.5181 H 1 LIG1 0.0410 27 H -1.3738 0.6267 -1.1889 H 1 LIG1 0.0410 28 H 0.5769 3.4156 0.8643 H 1 LIG1 0.0563 29 H -0.5434 2.1706 1.3610 H 1 LIG1 0.0563 30 H 0.9606 -2.4256 0.7333 H 1 LIG1 0.1657 31 H 1.0262 -2.3494 -1.5768 H 1 LIG1 0.0231 32 H 2.5920 -1.8583 -0.9304 H 1 LIG1 0.0231 33 H 2.2830 -1.7640 -2.6496 H 1 LIG1 0.0231 34 H 2.6568 0.5864 4.8471 H 1 LIG1 0.0624 35 H 2.1460 -4.3905 1.7715 H 1 LIG1 0.0311 36 H 2.4996 -5.0914 3.3294 H 1 LIG1 0.0311 37 H 2.8600 -3.6917 5.2816 H 1 LIG1 0.0621 38 H 3.2250 -1.4151 6.1953 H 1 LIG1 0.0618 39 H 0.2478 -5.8238 2.5433 H 1 LIG1 0.0233 40 H 0.0794 -4.8475 4.0001 H 1 LIG1 0.0233 41 H -0.2816 -4.1481 2.4225 H 1 LIG1 0.0233 42 H -1.9988 -3.0198 0.2713 H 1 LIG1 0.2951 @BOND 1 1 5 1 2 1 12 1 3 2 17 1 4 2 42 1 5 3 17 2 6 4 6 ar 7 4 13 ar 8 4 30 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 ar 13 7 8 1 14 7 11 ar 15 8 12 1 16 8 22 1 17 8 23 1 18 9 15 1 19 9 24 1 20 9 25 1 21 10 17 1 22 10 26 1 23 10 27 1 24 11 13 ar 25 11 16 ar 26 12 28 1 27 12 29 1 28 13 14 ar 29 14 18 1 30 14 19 ar 31 15 31 1 32 15 32 1 33 15 33 1 34 16 20 ar 35 16 34 1 36 18 21 1 37 18 35 1 38 18 36 1 39 19 20 ar 40 19 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE FLUOXETINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 6.3428 3.2987 1.6895 F 1 LIG1 -0.1659 2 F 6.1800 4.4576 -0.1349 F 1 LIG1 -0.1659 3 F 5.2056 5.1359 1.6785 F 1 LIG1 -0.1659 4 O 0.7868 1.2317 -0.6225 O.3 1 LIG1 -0.4842 5 N -0.5047 -1.0249 2.8395 N.3 1 LIG1 -0.3188 6 C 0.7027 -0.1915 -0.7150 C.3 1 LIG1 0.1263 7 C 0.6578 -0.8241 0.6965 C.3 1 LIG1 0.0010 8 C -0.4982 -0.6178 -1.5511 C.ar 1 LIG1 -0.0073 9 C -0.5730 -0.4141 1.5221 C.3 1 LIG1 -0.0007 10 C -1.6099 0.2382 -1.7201 C.ar 1 LIG1 -0.0551 11 C -0.5143 -1.8973 -2.1476 C.ar 1 LIG1 -0.0551 12 C 1.9637 1.8421 -0.2380 C.ar 1 LIG1 0.1214 13 C -2.7180 -0.1784 -2.4833 C.ar 1 LIG1 -0.0614 14 C -1.6224 -2.3134 -2.9110 C.ar 1 LIG1 -0.0614 15 C 3.2016 1.1761 -0.0552 C.ar 1 LIG1 -0.0194 16 C 1.9115 3.2358 -0.0337 C.ar 1 LIG1 -0.0194 17 C 4.2853 3.2871 0.5473 C.ar 1 LIG1 0.0550 18 C -2.7243 -1.4536 -3.0799 C.ar 1 LIG1 -0.0617 19 C -1.6652 -0.6362 3.6217 C.3 1 LIG1 -0.0158 20 C 4.3492 1.8944 0.3336 C.ar 1 LIG1 -0.0467 21 C 3.0581 3.9547 0.3545 C.ar 1 LIG1 -0.0467 22 C 5.5292 4.0613 0.9582 C.3 1 LIG1 0.4174 23 H 1.5706 -0.5665 -1.2577 H 1 LIG1 0.0785 24 H 0.6765 -1.9103 0.5978 H 1 LIG1 0.0317 25 H 1.5585 -0.5650 1.2523 H 1 LIG1 0.0317 26 H -0.6108 0.6715 1.6239 H 1 LIG1 0.0425 27 H -1.4901 -0.7300 1.0236 H 1 LIG1 0.0425 28 H -1.6232 1.2167 -1.2629 H 1 LIG1 0.0621 29 H 0.3253 -2.5649 -2.0201 H 1 LIG1 0.0621 30 H -0.4772 -2.0307 2.7479 H 1 LIG1 0.1216 31 H -3.5644 0.4805 -2.6094 H 1 LIG1 0.0618 32 H -1.6273 -3.2931 -3.3658 H 1 LIG1 0.0618 33 H 3.3033 0.1129 -0.2055 H 1 LIG1 0.0654 34 H 0.9784 3.7609 -0.1764 H 1 LIG1 0.0654 35 H -3.5744 -1.7727 -3.6647 H 1 LIG1 0.0618 36 H -1.6142 -1.0893 4.6118 H 1 LIG1 0.0388 37 H -1.7062 0.4465 3.7462 H 1 LIG1 0.0388 38 H -2.5877 -0.9677 3.1434 H 1 LIG1 0.0388 39 H 5.2834 1.3685 0.4649 H 1 LIG1 0.0624 40 H 2.9905 5.0226 0.5013 H 1 LIG1 0.0624 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 6 1 5 4 12 1 6 5 9 1 7 5 19 1 8 5 30 1 9 6 7 1 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 7 25 1 15 8 10 ar 16 8 11 ar 17 9 26 1 18 9 27 1 19 10 13 ar 20 10 28 1 21 11 14 ar 22 11 29 1 23 12 15 ar 24 12 16 ar 25 13 18 ar 26 13 31 1 27 14 18 ar 28 14 32 1 29 15 20 ar 30 15 33 1 31 16 21 ar 32 16 34 1 33 17 20 ar 34 17 21 ar 35 17 22 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @MOLECULE FLUOXETINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 6.6710 3.6576 -0.0127 F 1 LIG1 -0.1659 2 F 5.4285 4.7790 1.3644 F 1 LIG1 -0.1659 3 F 6.5138 3.0452 2.0605 F 1 LIG1 -0.1659 4 O 1.4654 0.1238 -0.3980 O.3 1 LIG1 -0.4842 5 N -1.6835 0.8833 2.4755 N.3 1 LIG1 -0.3188 6 C 0.2010 0.5982 -0.8643 C.3 1 LIG1 0.1263 7 C -0.6091 1.2121 0.3026 C.3 1 LIG1 0.0010 8 C -0.5805 -0.5111 -1.5584 C.ar 1 LIG1 -0.0073 9 C -0.9632 0.2057 1.4100 C.3 1 LIG1 -0.0007 10 C -0.3108 -1.8720 -1.2889 C.ar 1 LIG1 -0.0551 11 C -1.6073 -0.1772 -2.4679 C.ar 1 LIG1 -0.0551 12 C 2.4733 1.0107 -0.0770 C.ar 1 LIG1 0.1214 13 C -1.0534 -2.8837 -1.9283 C.ar 1 LIG1 -0.0614 14 C -2.3495 -1.1891 -3.1074 C.ar 1 LIG1 -0.0614 15 C 2.4295 2.4084 -0.3098 C.ar 1 LIG1 -0.0194 16 C 3.6310 0.4612 0.5100 C.ar 1 LIG1 -0.0194 17 C 4.6673 2.6708 0.6481 C.ar 1 LIG1 0.0550 18 C -2.0720 -2.5429 -2.8385 C.ar 1 LIG1 -0.0617 19 C -2.0140 -0.0649 3.5249 C.3 1 LIG1 -0.0158 20 C 3.5173 3.2275 0.0503 C.ar 1 LIG1 -0.0467 21 C 4.7191 1.2791 0.8699 C.ar 1 LIG1 -0.0467 22 C 5.8442 3.5576 1.0273 C.3 1 LIG1 0.4174 23 H 0.3636 1.3520 -1.6348 H 1 LIG1 0.0785 24 H -0.0613 2.0454 0.7412 H 1 LIG1 0.0317 25 H -1.5297 1.6427 -0.0939 H 1 LIG1 0.0317 26 H -1.5814 -0.5995 1.0113 H 1 LIG1 0.0425 27 H -0.0542 -0.2449 1.8110 H 1 LIG1 0.0425 28 H 0.4625 -2.1496 -0.5879 H 1 LIG1 0.0621 29 H -1.8295 0.8591 -2.6771 H 1 LIG1 0.0621 30 H -1.1121 1.6252 2.8547 H 1 LIG1 0.1216 31 H -0.8423 -3.9220 -1.7186 H 1 LIG1 0.0618 32 H -3.1327 -0.9264 -3.8031 H 1 LIG1 0.0618 33 H 1.5739 2.8831 -0.7636 H 1 LIG1 0.0654 34 H 3.6851 -0.6030 0.6870 H 1 LIG1 0.0654 35 H -2.6415 -3.3191 -3.3281 H 1 LIG1 0.0618 36 H -2.5580 0.4398 4.3234 H 1 LIG1 0.0388 37 H -2.6443 -0.8676 3.1404 H 1 LIG1 0.0388 38 H -1.1121 -0.5040 3.9531 H 1 LIG1 0.0388 39 H 3.4652 4.2897 -0.1381 H 1 LIG1 0.0624 40 H 5.5951 0.8311 1.3153 H 1 LIG1 0.0624 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 6 1 5 4 12 1 6 5 9 1 7 5 19 1 8 5 30 1 9 6 7 1 10 6 8 1 11 6 23 1 12 7 9 1 13 7 24 1 14 7 25 1 15 8 10 ar 16 8 11 ar 17 9 26 1 18 9 27 1 19 10 13 ar 20 10 28 1 21 11 14 ar 22 11 29 1 23 12 15 ar 24 12 16 ar 25 13 18 ar 26 13 31 1 27 14 18 ar 28 14 32 1 29 15 20 ar 30 15 33 1 31 16 21 ar 32 16 34 1 33 17 20 ar 34 17 21 ar 35 17 22 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 21 40 1 @MOLECULE BEPRIDIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -1.0970 1.2959 1.1257 N.pl3 1 LIG1 -0.3240 2 N -1.0488 0.5218 4.8528 N.3 1 LIG1 -0.2957 3 C -0.5463 0.4791 3.4644 C.3 1 LIG1 0.0494 4 C -1.6220 0.9523 2.4481 C.3 1 LIG1 0.0303 5 C -0.3092 2.5254 1.0180 C.3 1 LIG1 0.0373 6 C -1.9921 1.1111 0.0521 C.ar 1 LIG1 0.0300 7 O 0.7977 -0.8891 1.9260 O.3 1 LIG1 -0.3779 8 C 1.0173 2.3823 0.2928 C.ar 1 LIG1 -0.0302 9 H 0.3070 1.1549 3.4110 H 1 LIG1 0.0501 10 C -0.0567 -0.9371 3.0592 C.3 1 LIG1 0.0647 11 C -1.4726 1.8463 5.2882 C.3 1 LIG1 -0.0007 12 C -0.0580 0.1588 5.8584 C.3 1 LIG1 -0.0007 13 C -1.5019 0.6925 -1.2047 C.ar 1 LIG1 -0.0407 14 C -3.3813 1.3530 0.1904 C.ar 1 LIG1 -0.0407 15 C 1.2445 -2.1774 1.5266 C.3 1 LIG1 0.0500 16 C 2.3321 -2.0582 0.4454 C.3 1 LIG1 -0.0232 17 C 1.1437 2.8024 -1.0483 C.ar 1 LIG1 -0.0571 18 C 2.1362 1.8415 0.9607 C.ar 1 LIG1 -0.0571 19 C -0.5809 0.6755 7.2004 C.3 1 LIG1 -0.0390 20 C -1.5365 1.8090 6.8163 C.3 1 LIG1 -0.0390 21 C 2.9737 -3.4235 0.1578 C.3 1 LIG1 -0.0606 22 C 1.7888 -1.4331 -0.8462 C.3 1 LIG1 -0.0606 23 C -2.3732 0.5090 -2.2954 C.ar 1 LIG1 -0.0600 24 C -4.2544 1.1703 -0.8997 C.ar 1 LIG1 -0.0600 25 C 2.3739 2.6666 -1.7207 C.ar 1 LIG1 -0.0615 26 C 3.3671 1.7081 0.2894 C.ar 1 LIG1 -0.0615 27 C 3.4855 2.1180 -1.0525 C.ar 1 LIG1 -0.0617 28 C -3.7514 0.7467 -2.1434 C.ar 1 LIG1 -0.0616 29 H -2.3880 0.1798 2.3654 H 1 LIG1 0.0480 30 H -2.1316 1.8450 2.8062 H 1 LIG1 0.0480 31 H -0.9018 3.2953 0.5210 H 1 LIG1 0.0513 32 H -0.1052 2.9191 2.0143 H 1 LIG1 0.0513 33 H 0.5172 -1.3989 3.8606 H 1 LIG1 0.0576 34 H -0.9078 -1.5927 2.8678 H 1 LIG1 0.0576 35 H -0.7407 2.5936 4.9768 H 1 LIG1 0.0427 36 H -2.4379 2.1269 4.8674 H 1 LIG1 0.0427 37 H 0.1110 -0.9168 5.8993 H 1 LIG1 0.0427 38 H 0.8955 0.6404 5.6342 H 1 LIG1 0.0427 39 H -0.4498 0.5043 -1.3420 H 1 LIG1 0.0636 40 H -3.7934 1.6910 1.1295 H 1 LIG1 0.0636 41 H 1.6582 -2.7044 2.3882 H 1 LIG1 0.0562 42 H 0.4018 -2.7669 1.1623 H 1 LIG1 0.0562 43 H 3.1151 -1.4037 0.8305 H 1 LIG1 0.0318 44 H 0.2943 3.2219 -1.5675 H 1 LIG1 0.0621 45 H 2.0538 1.5209 1.9881 H 1 LIG1 0.0621 46 H -1.1223 -0.1099 7.7291 H 1 LIG1 0.0278 47 H 0.2308 1.0161 7.8438 H 1 LIG1 0.0278 48 H -1.2469 2.7643 7.2549 H 1 LIG1 0.0278 49 H -2.5482 1.5776 7.1517 H 1 LIG1 0.0278 50 H 3.7726 -3.3352 -0.5790 H 1 LIG1 0.0233 51 H 3.4080 -3.8531 1.0610 H 1 LIG1 0.0233 52 H 2.2407 -4.1322 -0.2290 H 1 LIG1 0.0233 53 H 2.5679 -1.3525 -1.6046 H 1 LIG1 0.0233 54 H 0.9717 -2.0220 -1.2638 H 1 LIG1 0.0233 55 H 1.4165 -0.4287 -0.6588 H 1 LIG1 0.0233 56 H -1.9825 0.1857 -3.2490 H 1 LIG1 0.0618 57 H -5.3113 1.3586 -0.7813 H 1 LIG1 0.0618 58 H 2.4644 2.9831 -2.7493 H 1 LIG1 0.0618 59 H 4.2186 1.2871 0.8032 H 1 LIG1 0.0618 60 H 4.4285 2.0129 -1.5683 H 1 LIG1 0.0618 61 H -4.4207 0.6069 -2.9795 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 11 1 6 2 12 1 7 3 4 1 8 3 10 1 9 3 9 1 10 4 29 1 11 4 30 1 12 5 8 1 13 5 31 1 14 5 32 1 15 6 13 ar 16 6 14 ar 17 7 10 1 18 7 15 1 19 8 17 ar 20 8 18 ar 21 10 33 1 22 10 34 1 23 11 20 1 24 11 35 1 25 11 36 1 26 12 19 1 27 12 37 1 28 12 38 1 29 13 23 ar 30 13 39 1 31 14 24 ar 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 21 1 37 16 22 1 38 16 43 1 39 17 25 ar 40 17 44 1 41 18 26 ar 42 18 45 1 43 19 20 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 21 52 1 51 22 53 1 52 22 54 1 53 22 55 1 54 23 28 ar 55 23 56 1 56 24 28 ar 57 24 57 1 58 25 27 ar 59 25 58 1 60 26 27 ar 61 26 59 1 62 27 60 1 63 28 61 1 @MOLECULE BEPRIDIL 61 63 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5001 1.9759 1.2243 N.pl3 1 LIG1 -0.3240 2 N -0.0915 0.7922 4.8313 N.3 1 LIG1 -0.2957 3 C -0.0536 0.6565 3.3614 C.3 1 LIG1 0.0494 4 C -0.1800 2.0385 2.6529 C.3 1 LIG1 0.0303 5 C 0.0177 3.0534 0.3788 C.3 1 LIG1 0.0373 6 C -1.7361 1.4268 0.8075 C.ar 1 LIG1 0.0300 7 O 1.2280 -0.4608 1.5209 O.3 1 LIG1 -0.3779 8 C 1.1508 2.6377 -0.5439 C.ar 1 LIG1 -0.0302 9 H -0.8978 0.0297 3.0775 H 1 LIG1 0.0501 10 C 1.2505 -0.0412 2.8800 C.3 1 LIG1 0.0647 11 C -1.3183 1.3859 5.3450 C.3 1 LIG1 -0.0007 12 C -0.0263 -0.4729 5.5519 C.3 1 LIG1 -0.0007 13 C -1.9122 1.0364 -0.5415 C.ar 1 LIG1 -0.0407 14 C -2.8278 1.2565 1.6962 C.ar 1 LIG1 -0.0407 15 C 0.3999 -1.5867 1.2595 C.3 1 LIG1 0.0500 16 C 0.8437 -2.2517 -0.0552 C.3 1 LIG1 -0.0232 17 C 1.0125 2.7698 -1.9420 C.ar 1 LIG1 -0.0571 18 C 2.3525 2.1263 -0.0100 C.ar 1 LIG1 -0.0571 19 C -0.5128 -0.1955 6.9766 C.3 1 LIG1 -0.0390 20 C -1.3593 1.0740 6.8416 C.3 1 LIG1 -0.0390 21 C 0.1380 -3.6007 -0.2572 C.3 1 LIG1 -0.0606 22 C 0.6256 -1.3407 -1.2717 C.3 1 LIG1 -0.0606 23 C -3.1263 0.4804 -0.9873 C.ar 1 LIG1 -0.0600 24 C -4.0440 0.7021 1.2529 C.ar 1 LIG1 -0.0600 25 C 2.0594 2.3765 -2.7984 C.ar 1 LIG1 -0.0615 26 C 3.3992 1.7326 -0.8658 C.ar 1 LIG1 -0.0615 27 C 3.2521 1.8557 -2.2607 C.ar 1 LIG1 -0.0617 28 C -4.1945 0.3110 -0.0892 C.ar 1 LIG1 -0.0616 29 H -0.9373 2.6668 3.1169 H 1 LIG1 0.0480 30 H 0.7549 2.5837 2.7872 H 1 LIG1 0.0480 31 H -0.7894 3.4915 -0.2105 H 1 LIG1 0.0513 32 H 0.3833 3.8658 1.0080 H 1 LIG1 0.0513 33 H 2.0900 0.6430 3.0041 H 1 LIG1 0.0576 34 H 1.5038 -0.9117 3.4827 H 1 LIG1 0.0576 35 H -1.3624 2.4603 5.1690 H 1 LIG1 0.0427 36 H -2.1841 0.9286 4.8639 H 1 LIG1 0.0427 37 H -0.6858 -1.2047 5.0820 H 1 LIG1 0.0427 38 H 0.9813 -0.8876 5.5620 H 1 LIG1 0.0427 39 H -1.1068 1.1438 -1.2508 H 1 LIG1 0.0636 40 H -2.7600 1.5534 2.7302 H 1 LIG1 0.0636 41 H 0.4882 -2.3141 2.0682 H 1 LIG1 0.0562 42 H -0.6470 -1.2864 1.2103 H 1 LIG1 0.0562 43 H 1.9133 -2.4508 0.0230 H 1 LIG1 0.0318 44 H 0.0999 3.1655 -2.3632 H 1 LIG1 0.0621 45 H 2.4721 2.0290 1.0584 H 1 LIG1 0.0621 46 H -1.0844 -1.0345 7.3744 H 1 LIG1 0.0278 47 H 0.3311 -0.0168 7.6441 H 1 LIG1 0.0278 48 H -0.9101 1.8872 7.4130 H 1 LIG1 0.0278 49 H -2.3802 0.9353 7.1987 H 1 LIG1 0.0278 50 H 0.4808 -4.0911 -1.1687 H 1 LIG1 0.0233 51 H 0.3366 -4.2781 0.5737 H 1 LIG1 0.0233 52 H -0.9426 -3.4744 -0.3330 H 1 LIG1 0.0233 53 H 1.0451 -1.7856 -2.1742 H 1 LIG1 0.0233 54 H -0.4354 -1.1726 -1.4517 H 1 LIG1 0.0233 55 H 1.1021 -0.3704 -1.1341 H 1 LIG1 0.0233 56 H -3.2355 0.1818 -2.0194 H 1 LIG1 0.0618 57 H -4.8639 0.5791 1.9451 H 1 LIG1 0.0618 58 H 1.9468 2.4735 -3.8682 H 1 LIG1 0.0618 59 H 4.3139 1.3351 -0.4514 H 1 LIG1 0.0618 60 H 4.0543 1.5528 -2.9174 H 1 LIG1 0.0618 61 H -5.1270 -0.1151 -0.4292 H 1 LIG1 0.0618 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 3 1 5 2 11 1 6 2 12 1 7 3 4 1 8 3 10 1 9 3 9 1 10 4 29 1 11 4 30 1 12 5 8 1 13 5 31 1 14 5 32 1 15 6 13 ar 16 6 14 ar 17 7 10 1 18 7 15 1 19 8 17 ar 20 8 18 ar 21 10 33 1 22 10 34 1 23 11 20 1 24 11 35 1 25 11 36 1 26 12 19 1 27 12 37 1 28 12 38 1 29 13 23 ar 30 13 39 1 31 14 24 ar 32 14 40 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 21 1 37 16 22 1 38 16 43 1 39 17 25 ar 40 17 44 1 41 18 26 ar 42 18 45 1 43 19 20 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 21 52 1 51 22 53 1 52 22 54 1 53 22 55 1 54 23 28 ar 55 23 56 1 56 24 28 ar 57 24 57 1 58 25 27 ar 59 25 58 1 60 26 27 ar 61 26 59 1 62 27 60 1 63 28 61 1 @MOLECULE TERAZOSIN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2652 0.5322 -0.0741 C.ar 1 LIG1 0.1635 2 C -0.4606 1.4592 0.7300 C.ar 1 LIG1 0.1623 3 C -1.8215 1.2190 1.0038 C.ar 1 LIG1 -0.0038 4 C -0.4212 -0.5912 -0.6051 C.ar 1 LIG1 0.0099 5 C -1.7857 -0.8220 -0.3472 C.ar 1 LIG1 0.0816 6 C -2.4857 0.0958 0.4710 C.ar 1 LIG1 0.0437 7 C -3.8523 -0.1831 0.7071 C.ar 1 LIG1 0.1291 8 N -4.4512 -1.2671 0.1774 N.ar 1 LIG1 -0.1992 9 C -3.7120 -2.0807 -0.5845 C.ar 1 LIG1 0.2201 10 N -2.4153 -1.8998 -0.8634 N.ar 1 LIG1 -0.2141 11 N -4.3356 -3.2079 -1.1343 N.pl3 1 LIG1 -0.2966 12 C -5.7821 -3.4457 -1.0411 C.3 1 LIG1 0.0307 13 C -6.1058 -4.9086 -0.6529 C.3 1 LIG1 0.0306 14 N -5.1003 -5.8724 -1.1361 N.am 1 LIG1 -0.2964 15 C -4.3923 -5.4037 -2.3345 C.3 1 LIG1 0.0306 16 C -3.5998 -4.1216 -2.0171 C.3 1 LIG1 0.0307 17 C -4.9200 -7.0611 -0.5054 C.2 1 LIG1 0.2445 18 C -3.7172 -7.9722 -0.8186 C.3 1 LIG1 0.1346 19 C -3.8835 -8.8650 -2.0465 C.3 1 LIG1 -0.0159 20 C -2.4387 -9.1964 -2.3593 C.3 1 LIG1 -0.0266 21 C -1.6877 -7.9246 -1.9560 C.3 1 LIG1 0.0487 22 O -2.5201 -7.2310 -1.0277 O.3 1 LIG1 -0.3674 23 N -4.6584 0.6380 1.4945 N.pl3 1 LIG1 -0.3425 24 O 1.6136 0.7345 -0.2922 O.3 1 LIG1 -0.4914 25 C 2.3322 -0.1902 -1.0963 C.3 1 LIG1 0.0790 26 O 0.0527 2.6009 1.3130 O.3 1 LIG1 -0.4914 27 C 1.1803 3.2397 0.7337 C.3 1 LIG1 0.0790 28 O -5.6897 -7.4420 0.3778 O.2 1 LIG1 -0.2728 29 H -3.5356 -8.6111 0.0479 H 1 LIG1 0.0693 30 H -2.3533 1.9233 1.6261 H 1 LIG1 0.0663 31 H 0.0857 -1.3169 -1.2216 H 1 LIG1 0.0677 32 H -6.2884 -2.7753 -0.3475 H 1 LIG1 0.0480 33 H -6.2070 -3.2306 -2.0222 H 1 LIG1 0.0480 34 H -6.1468 -4.9490 0.4373 H 1 LIG1 0.0480 35 H -7.0969 -5.1885 -1.0116 H 1 LIG1 0.0480 36 H -3.7470 -6.1425 -2.8009 H 1 LIG1 0.0480 37 H -5.1443 -5.1827 -3.0935 H 1 LIG1 0.0480 38 H -3.3252 -3.6073 -2.9387 H 1 LIG1 0.0480 39 H -2.6706 -4.4078 -1.5223 H 1 LIG1 0.0480 40 H -4.4795 -9.7549 -1.8415 H 1 LIG1 0.0296 41 H -4.3453 -8.3324 -2.8782 H 1 LIG1 0.0296 42 H -2.1110 -10.0301 -1.7367 H 1 LIG1 0.0288 43 H -2.2792 -9.4722 -3.4020 H 1 LIG1 0.0288 44 H -0.7150 -8.1492 -1.5177 H 1 LIG1 0.0560 45 H -1.5246 -7.2822 -2.8218 H 1 LIG1 0.0560 46 H -4.2988 1.4699 1.9381 H 1 LIG1 0.1437 47 H -5.6303 0.4149 1.6519 H 1 LIG1 0.1437 48 H 3.3714 0.1304 -1.1676 H 1 LIG1 0.0660 49 H 2.3265 -1.1893 -0.6587 H 1 LIG1 0.0660 50 H 1.9320 -0.2338 -2.1101 H 1 LIG1 0.0660 51 H 1.2253 4.2694 1.0877 H 1 LIG1 0.0660 52 H 2.1085 2.7544 1.0361 H 1 LIG1 0.0660 53 H 1.1187 3.2716 -0.3551 H 1 LIG1 0.0660 @BOND 1 1 4 ar 2 1 24 1 3 1 2 ar 4 2 3 ar 5 2 26 1 6 3 6 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 7 23 1 15 8 9 ar 16 9 11 1 17 9 10 ar 18 11 16 1 19 11 12 1 20 12 13 1 21 12 32 1 22 12 33 1 23 13 14 1 24 13 34 1 25 13 35 1 26 14 15 1 27 14 17 am 28 15 16 1 29 15 36 1 30 15 37 1 31 16 38 1 32 16 39 1 33 17 18 1 34 17 28 2 35 18 19 1 36 18 22 1 37 18 29 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 27 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE TERAZOSIN 53 56 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0936 1.1353 -0.5757 C.ar 1 LIG1 0.1635 2 C -0.7487 2.0877 0.0693 C.ar 1 LIG1 0.1623 3 C -2.0230 1.6901 0.5197 C.ar 1 LIG1 -0.0038 4 C -0.3689 -0.1999 -0.7123 C.ar 1 LIG1 0.0099 5 C -1.6346 -0.6024 -0.2460 C.ar 1 LIG1 0.0816 6 C -2.4671 0.3605 0.3721 C.ar 1 LIG1 0.0437 7 C -3.7323 -0.0897 0.8176 C.ar 1 LIG1 0.1291 8 N -4.1195 -1.3702 0.6599 N.ar 1 LIG1 -0.1992 9 C -3.2657 -2.2105 0.0644 C.ar 1 LIG1 0.2201 10 N -2.0515 -1.8793 -0.3900 N.ar 1 LIG1 -0.2141 11 N -3.6740 -3.5387 -0.0952 N.pl3 1 LIG1 -0.2966 12 C -4.8563 -4.0662 0.5872 C.3 1 LIG1 0.0307 13 C -4.7848 -5.5914 0.7860 C.3 1 LIG1 0.0306 14 N -4.5899 -6.3138 -0.4845 N.am 1 LIG1 -0.2964 15 C -3.8461 -5.5778 -1.5227 C.3 1 LIG1 0.0306 16 C -2.9372 -4.4784 -0.9413 C.3 1 LIG1 0.0307 17 C -5.0215 -7.5966 -0.6078 C.2 1 LIG1 0.2445 18 C -5.0038 -8.3385 -1.9609 C.3 1 LIG1 0.1346 19 C -3.6995 -9.0727 -2.2686 C.3 1 LIG1 -0.0159 20 C -3.7859 -9.1999 -3.7749 C.3 1 LIG1 -0.0266 21 C -4.4760 -7.8996 -4.1884 C.3 1 LIG1 0.0487 22 O -5.2509 -7.4766 -3.0679 O.3 1 LIG1 -0.3674 23 N -4.6493 0.7543 1.4426 N.pl3 1 LIG1 -0.3425 24 O 1.3174 1.5387 -1.0717 O.3 1 LIG1 -0.4914 25 C 2.1554 0.5855 -1.7097 C.3 1 LIG1 0.0790 26 O -0.4485 3.4176 0.2881 O.3 1 LIG1 -0.4914 27 C 0.9079 3.8253 0.3841 C.3 1 LIG1 0.0790 28 O -5.4756 -8.2186 0.3539 O.2 1 LIG1 -0.2728 29 H -5.8149 -9.0691 -1.9587 H 1 LIG1 0.0693 30 H -2.6542 2.4270 0.9936 H 1 LIG1 0.0663 31 H 0.2352 -0.9553 -1.1899 H 1 LIG1 0.0677 32 H -4.9691 -3.5963 1.5648 H 1 LIG1 0.0480 33 H -5.7408 -3.8045 0.0053 H 1 LIG1 0.0480 34 H -3.9651 -5.8427 1.4607 H 1 LIG1 0.0480 35 H -5.7046 -5.9057 1.2823 H 1 LIG1 0.0480 36 H -3.2156 -6.2471 -2.1052 H 1 LIG1 0.0480 37 H -4.5614 -5.1298 -2.2138 H 1 LIG1 0.0480 38 H -2.4615 -3.9542 -1.7707 H 1 LIG1 0.0480 39 H -2.1375 -4.9256 -0.3499 H 1 LIG1 0.0480 40 H -2.8262 -8.4859 -1.9823 H 1 LIG1 0.0296 41 H -3.6349 -10.0413 -1.7718 H 1 LIG1 0.0296 42 H -2.8145 -9.3369 -4.2507 H 1 LIG1 0.0288 43 H -4.4147 -10.0519 -4.0371 H 1 LIG1 0.0288 44 H -3.7366 -7.1285 -4.4072 H 1 LIG1 0.0560 45 H -5.0988 -8.0281 -5.0739 H 1 LIG1 0.0560 46 H -4.4515 1.7308 1.6025 H 1 LIG1 0.1437 47 H -5.5474 0.4097 1.7491 H 1 LIG1 0.1437 48 H 3.0770 1.0742 -2.0252 H 1 LIG1 0.0660 49 H 2.4289 -0.2239 -1.0314 H 1 LIG1 0.0660 50 H 1.6826 0.1705 -2.6008 H 1 LIG1 0.0660 51 H 0.9536 4.7881 0.8928 H 1 LIG1 0.0660 52 H 1.5073 3.1216 0.9636 H 1 LIG1 0.0660 53 H 1.3509 3.9611 -0.6027 H 1 LIG1 0.0660 @BOND 1 1 4 ar 2 1 24 1 3 1 2 ar 4 2 3 ar 5 2 26 1 6 3 6 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 10 ar 11 5 6 ar 12 6 7 ar 13 7 8 ar 14 7 23 1 15 8 9 ar 16 9 11 1 17 9 10 ar 18 11 16 1 19 11 12 1 20 12 13 1 21 12 32 1 22 12 33 1 23 13 14 1 24 13 34 1 25 13 35 1 26 14 15 1 27 14 17 am 28 15 16 1 29 15 36 1 30 15 37 1 31 16 38 1 32 16 39 1 33 17 18 1 34 17 28 2 35 18 19 1 36 18 22 1 37 18 29 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 25 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 27 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE PROPAFENONE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1844 1.8193 0.0361 C.ar 1 LIG1 0.0590 2 C 0.7727 0.4462 0.1565 C.2 1 LIG1 0.1670 3 C 0.9807 2.9826 0.2383 C.ar 1 LIG1 0.1311 4 O 2.3027 2.8229 0.6056 O.3 1 LIG1 -0.4887 5 O 1.9707 0.1947 0.0278 O.2 1 LIG1 -0.2919 6 C -0.1749 -0.7152 0.4729 C.3 1 LIG1 0.0146 7 C 3.1393 3.9672 0.7068 C.3 1 LIG1 0.1166 8 C 4.5669 3.5043 1.0357 C.3 1 LIG1 0.1015 9 C -0.5517 -1.5117 -0.7864 C.3 1 LIG1 -0.0207 10 N 6.3842 1.9871 0.3223 N.3 1 LIG1 -0.3134 11 H 4.5414 2.8878 1.9358 H 1 LIG1 0.0640 12 C -1.5122 -2.6412 -0.4708 C.ar 1 LIG1 -0.0469 13 O 5.3472 4.6551 1.2937 O.3 1 LIG1 -0.3872 14 C -1.1755 1.9682 -0.3327 C.ar 1 LIG1 -0.0477 15 C 5.2102 2.7291 -0.1270 C.3 1 LIG1 0.0252 16 C 0.3861 4.2615 0.0779 C.ar 1 LIG1 -0.0192 17 C 7.0537 1.2583 -0.7491 C.3 1 LIG1 -0.0043 18 C -2.9042 -2.4127 -0.4921 C.ar 1 LIG1 -0.0586 19 C -1.0191 -3.9229 -0.1479 C.ar 1 LIG1 -0.0586 20 C 8.2944 0.5257 -0.2233 C.3 1 LIG1 -0.0433 21 C -1.7484 3.2424 -0.4868 C.ar 1 LIG1 -0.0609 22 C 9.0230 -0.2526 -1.3238 C.3 1 LIG1 -0.0641 23 C -0.9671 4.3897 -0.2806 C.ar 1 LIG1 -0.0583 24 C -1.9130 -4.9703 0.1493 C.ar 1 LIG1 -0.0615 25 C -3.7975 -3.4605 -0.1948 C.ar 1 LIG1 -0.0615 26 C -3.3021 -4.7394 0.1255 C.ar 1 LIG1 -0.0617 27 H 0.3198 -1.3746 1.1865 H 1 LIG1 0.0348 28 H -1.0674 -0.3428 0.9754 H 1 LIG1 0.0348 29 H 3.1348 4.5347 -0.2256 H 1 LIG1 0.0723 30 H 2.7707 4.6154 1.5036 H 1 LIG1 0.0723 31 H -1.0057 -0.8606 -1.5344 H 1 LIG1 0.0317 32 H 0.3446 -1.9270 -1.2500 H 1 LIG1 0.0317 33 H 7.0360 2.6302 0.7616 H 1 LIG1 0.1220 34 H 4.9826 5.1043 2.0409 H 1 LIG1 0.2100 35 H -1.8048 1.1104 -0.5147 H 1 LIG1 0.0626 36 H 4.4853 2.0255 -0.5384 H 1 LIG1 0.0450 37 H 5.4697 3.4129 -0.9365 H 1 LIG1 0.0450 38 H 0.9477 5.1703 0.2290 H 1 LIG1 0.0654 39 H 6.3655 0.5407 -1.1976 H 1 LIG1 0.0424 40 H 7.3484 1.9484 -1.5408 H 1 LIG1 0.0424 41 H -3.2904 -1.4335 -0.7350 H 1 LIG1 0.0620 42 H 0.0454 -4.1060 -0.1258 H 1 LIG1 0.0620 43 H 8.9836 1.2426 0.2248 H 1 LIG1 0.0275 44 H 8.0044 -0.1633 0.5711 H 1 LIG1 0.0275 45 H -2.7870 3.3386 -0.7677 H 1 LIG1 0.0618 46 H 9.8988 -0.7637 -0.9235 H 1 LIG1 0.0230 47 H 8.3728 -1.0061 -1.7693 H 1 LIG1 0.0230 48 H 9.3604 0.4125 -2.1191 H 1 LIG1 0.0230 49 H -1.4047 5.3701 -0.3985 H 1 LIG1 0.0619 50 H -1.5328 -5.9506 0.3960 H 1 LIG1 0.0618 51 H -4.8627 -3.2829 -0.2120 H 1 LIG1 0.0618 52 H -3.9872 -5.5426 0.3536 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 14 ar 4 2 5 2 5 2 6 1 6 3 4 1 7 3 16 ar 8 4 7 1 9 6 9 1 10 6 27 1 11 6 28 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 13 1 16 8 15 1 17 8 11 1 18 9 12 1 19 9 31 1 20 9 32 1 21 10 15 1 22 10 17 1 23 10 33 1 24 12 18 ar 25 12 19 ar 26 13 34 1 27 14 21 ar 28 14 35 1 29 15 36 1 30 15 37 1 31 16 23 ar 32 16 38 1 33 17 20 1 34 17 39 1 35 17 40 1 36 18 25 ar 37 18 41 1 38 19 24 ar 39 19 42 1 40 20 22 1 41 20 43 1 42 20 44 1 43 21 23 ar 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 24 26 ar 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 52 1 @MOLECULE PROPAFENONE 52 53 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2411 1.8629 -0.1317 C.ar 1 LIG1 0.0590 2 C 0.7906 0.4877 0.0953 C.2 1 LIG1 0.1670 3 C 1.0590 3.0180 0.0246 C.ar 1 LIG1 0.1311 4 O 2.3626 2.8504 0.4490 O.3 1 LIG1 -0.4887 5 O 1.9835 0.1976 0.0056 O.2 1 LIG1 -0.2919 6 C -0.1937 -0.6229 0.4750 C.3 1 LIG1 0.0146 7 C 3.2207 3.9817 0.5304 C.3 1 LIG1 0.1166 8 C 4.6339 3.5292 0.9378 C.3 1 LIG1 0.1015 9 C -0.5572 -1.5077 -0.7280 C.3 1 LIG1 -0.0207 10 N 6.5718 2.2013 0.1347 N.3 1 LIG1 -0.3134 11 H 5.3142 4.3624 0.7556 H 1 LIG1 0.0640 12 C -1.5537 -2.5863 -0.3520 C.ar 1 LIG1 -0.0469 13 O 4.6376 3.2769 2.3289 O.3 1 LIG1 -0.3872 14 C -1.1012 2.0182 -0.5572 C.ar 1 LIG1 -0.0477 15 C 5.1136 2.2834 0.1695 C.3 1 LIG1 0.0252 16 C 0.5032 4.2970 -0.2394 C.ar 1 LIG1 -0.0192 17 C 7.0687 1.0563 -0.6201 C.3 1 LIG1 -0.0043 18 C -2.9386 -2.3284 -0.4307 C.ar 1 LIG1 -0.0586 19 C -1.1016 -3.8493 0.0846 C.ar 1 LIG1 -0.0586 20 C 8.6023 1.0377 -0.6441 C.3 1 LIG1 -0.0433 21 C -1.6362 3.2926 -0.8128 C.ar 1 LIG1 -0.0609 22 C 9.1594 -0.1546 -1.4289 C.3 1 LIG1 -0.0641 23 C -0.8334 4.4326 -0.6534 C.ar 1 LIG1 -0.0583 24 C -2.0290 -4.8491 0.4376 C.ar 1 LIG1 -0.0615 25 C -3.8654 -3.3286 -0.0775 C.ar 1 LIG1 -0.0615 26 C -3.4108 -4.5891 0.3564 C.ar 1 LIG1 -0.0617 27 H 0.2653 -1.2348 1.2521 H 1 LIG1 0.0348 28 H -1.0897 -0.1913 0.9208 H 1 LIG1 0.0348 29 H 3.2750 4.4563 -0.4507 H 1 LIG1 0.0723 30 H 2.8378 4.7199 1.2372 H 1 LIG1 0.0723 31 H -0.9750 -0.9072 -1.5370 H 1 LIG1 0.0317 32 H 0.3401 -1.9788 -1.1323 H 1 LIG1 0.0317 33 H 6.9563 3.0593 -0.2473 H 1 LIG1 0.1220 34 H 4.3728 4.0638 2.7796 H 1 LIG1 0.2100 35 H -1.7445 1.1643 -0.7061 H 1 LIG1 0.0626 36 H 4.6823 1.3790 0.6015 H 1 LIG1 0.0450 37 H 4.7426 2.3396 -0.8548 H 1 LIG1 0.0450 38 H 1.0825 5.2004 -0.1285 H 1 LIG1 0.0654 39 H 6.6964 0.1305 -0.1796 H 1 LIG1 0.0424 40 H 6.6905 1.0919 -1.6426 H 1 LIG1 0.0424 41 H -3.2935 -1.3629 -0.7607 H 1 LIG1 0.0620 42 H -0.0430 -4.0544 0.1512 H 1 LIG1 0.0620 43 H 8.9755 1.9628 -1.0852 H 1 LIG1 0.0275 44 H 8.9847 1.0050 0.3770 H 1 LIG1 0.0275 45 H -2.6619 3.3942 -1.1361 H 1 LIG1 0.0618 46 H 10.2495 -0.1442 -1.4293 H 1 LIG1 0.0230 47 H 8.8359 -1.0994 -0.9914 H 1 LIG1 0.0230 48 H 8.8260 -0.1333 -2.4668 H 1 LIG1 0.0230 49 H -1.2417 5.4130 -0.8500 H 1 LIG1 0.0619 50 H -1.6802 -5.8152 0.7714 H 1 LIG1 0.0618 51 H -4.9250 -3.1286 -0.1388 H 1 LIG1 0.0618 52 H -4.1217 -5.3558 0.6274 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 14 ar 4 2 5 2 5 2 6 1 6 3 4 1 7 3 16 ar 8 4 7 1 9 6 9 1 10 6 27 1 11 6 28 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 13 1 16 8 15 1 17 8 11 1 18 9 12 1 19 9 31 1 20 9 32 1 21 10 15 1 22 10 17 1 23 10 33 1 24 12 18 ar 25 12 19 ar 26 13 34 1 27 14 21 ar 28 14 35 1 29 15 36 1 30 15 37 1 31 16 23 ar 32 16 38 1 33 17 20 1 34 17 39 1 35 17 40 1 36 18 25 ar 37 18 41 1 38 19 24 ar 39 19 42 1 40 20 22 1 41 20 43 1 42 20 44 1 43 21 23 ar 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 24 26 ar 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 52 1 @MOLECULE METHACHOLINE 29 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.2604 1.7201 0.3579 N.4 1 LIG1 0.2395 2 C 3.3902 0.2909 1.8394 C.2 1 LIG1 0.3044 3 O 2.4704 0.0748 0.8796 O.3 1 LIG1 -0.4564 4 H 0.8723 0.0786 2.2107 H 1 LIG1 0.0785 5 O 3.2027 0.2140 3.0532 O.2 1 LIG1 -0.2512 6 C 0.1653 0.2969 0.1611 C.3 1 LIG1 0.0069 7 C 1.1353 -0.2877 1.2194 C.3 1 LIG1 0.1396 8 C -1.1252 2.1040 -0.7890 C.3 1 LIG1 -0.0417 9 C -1.0501 1.8735 1.6091 C.3 1 LIG1 -0.0417 10 C 0.9046 2.6424 0.3917 C.3 1 LIG1 -0.0417 11 C 4.7499 0.6650 1.2658 C.3 1 LIG1 0.0332 12 C 1.0657 -1.8235 1.2499 C.3 1 LIG1 -0.0226 13 H -0.7402 -0.3127 0.1497 H 1 LIG1 0.0851 14 H 0.6069 0.1739 -0.8298 H 1 LIG1 0.0851 15 H -1.4781 3.1325 -0.6971 H 1 LIG1 0.0778 16 H -0.5864 2.0266 -1.7347 H 1 LIG1 0.0778 17 H -2.0045 1.4612 -0.8555 H 1 LIG1 0.0778 18 H -1.4532 2.8839 1.6938 H 1 LIG1 0.0778 19 H -1.8932 1.1814 1.6331 H 1 LIG1 0.0778 20 H -0.4496 1.7003 2.5018 H 1 LIG1 0.0778 21 H 0.5806 3.6842 0.3983 H 1 LIG1 0.0778 22 H 1.5102 2.4969 1.2860 H 1 LIG1 0.0778 23 H 1.5460 2.5006 -0.4794 H 1 LIG1 0.0778 24 H 5.4696 0.8352 2.0669 H 1 LIG1 0.0342 25 H 5.1253 -0.1357 0.6285 H 1 LIG1 0.0342 26 H 4.6727 1.5754 0.6714 H 1 LIG1 0.0342 27 H 1.7516 -2.2358 1.9904 H 1 LIG1 0.0267 28 H 0.0637 -2.1659 1.5092 H 1 LIG1 0.0267 29 H 1.3249 -2.2514 0.2809 H 1 LIG1 0.0267 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 2 7 2 11 1 8 3 7 1 9 4 7 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 12 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 @MOLECULE METHACHOLINE 29 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.5156 1.4237 0.1121 N.4 1 LIG1 0.2395 2 C 3.6645 -0.1436 1.0534 C.2 1 LIG1 0.3044 3 O 2.5495 -0.7927 0.6427 O.3 1 LIG1 -0.4564 4 H 0.6029 -1.1236 0.4977 H 1 LIG1 0.0785 5 O 3.7067 0.8827 1.7311 O.2 1 LIG1 -0.2512 6 C 0.9201 1.0075 0.2580 C.3 1 LIG1 0.0069 7 C 1.2230 -0.3545 0.9558 C.3 1 LIG1 0.1396 8 C -0.5966 2.4279 -0.9830 C.3 1 LIG1 -0.0417 9 C -1.4001 0.2816 -0.2401 C.3 1 LIG1 -0.0417 10 C -1.0116 2.0747 1.3542 C.3 1 LIG1 -0.0417 11 C 4.9378 -0.8297 0.5777 C.3 1 LIG1 0.0332 12 C 0.9738 -0.4210 2.4763 C.3 1 LIG1 -0.0226 13 H 1.3359 0.9199 -0.7477 H 1 LIG1 0.0851 14 H 1.4833 1.8148 0.7278 H 1 LIG1 0.0851 15 H -1.6131 2.8053 -1.1064 H 1 LIG1 0.0778 16 H 0.0494 3.2839 -0.7811 H 1 LIG1 0.0778 17 H -0.2921 2.0017 -1.9404 H 1 LIG1 0.0778 18 H -2.4104 0.6249 -0.4683 H 1 LIG1 0.0778 19 H -1.0268 -0.2495 -1.1171 H 1 LIG1 0.0778 20 H -1.4897 -0.4327 0.5788 H 1 LIG1 0.0778 21 H -2.0197 2.4675 1.2122 H 1 LIG1 0.0778 22 H -1.0625 1.3900 2.1963 H 1 LIG1 0.0778 23 H -0.3751 2.9116 1.6455 H 1 LIG1 0.0778 24 H 5.8176 -0.2902 0.9290 H 1 LIG1 0.0342 25 H 4.9831 -1.8500 0.9588 H 1 LIG1 0.0342 26 H 4.9653 -0.8638 -0.5115 H 1 LIG1 0.0342 27 H 1.4106 -1.3261 2.8992 H 1 LIG1 0.0267 28 H 1.4042 0.4325 3.0003 H 1 LIG1 0.0267 29 H -0.0888 -0.4608 2.7069 H 1 LIG1 0.0267 @BOND 1 1 6 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 5 2 7 2 11 1 8 3 7 1 9 4 7 1 10 6 7 1 11 6 13 1 12 6 14 1 13 7 12 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 @MOLECULE CARTEOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2352 0.3722 0.5779 O.3 1 LIG1 -0.4890 2 O 0.3058 -1.8114 2.3727 O.3 1 LIG1 -0.3872 3 O 0.8246 6.6763 0.2033 O.2 1 LIG1 -0.2755 4 N -1.9539 -2.4779 0.3508 N.3 1 LIG1 -0.3088 5 N 2.3503 5.0439 -0.0824 N.am 1 LIG1 -0.2851 6 C -3.2785 -2.1938 -0.2259 C.3 1 LIG1 0.0108 7 C -0.9641 -1.3946 0.3506 C.3 1 LIG1 0.0256 8 C 0.3712 -1.8578 0.9612 C.3 1 LIG1 0.1015 9 C -4.1226 -3.4743 -0.1042 C.3 1 LIG1 -0.0473 10 C -3.9785 -1.0559 0.5443 C.3 1 LIG1 -0.0473 11 C -3.1591 -1.8186 -1.7172 C.3 1 LIG1 -0.0473 12 C 1.8007 2.6689 0.2329 C.ar 1 LIG1 0.0159 13 C 1.5692 -1.0082 0.5027 C.3 1 LIG1 0.1166 14 C 0.4370 3.0998 0.7548 C.3 1 LIG1 -0.0142 15 C 2.1671 1.3038 0.1704 C.ar 1 LIG1 0.1256 16 C 2.7149 3.6761 -0.1566 C.ar 1 LIG1 0.0401 17 C -0.0253 4.4318 0.1342 C.3 1 LIG1 0.0284 18 C 1.0931 5.4818 0.0990 C.2 1 LIG1 0.2175 19 C 3.4638 0.9677 -0.2961 C.ar 1 LIG1 -0.0195 20 C 4.0023 3.3282 -0.6055 C.ar 1 LIG1 -0.0400 21 C 4.3725 1.9734 -0.6786 C.ar 1 LIG1 -0.0565 22 H -1.3299 -0.5169 0.8833 H 1 LIG1 0.0451 23 H -0.7743 -1.0798 -0.6752 H 1 LIG1 0.0451 24 H -1.5584 -3.3013 -0.0912 H 1 LIG1 0.1225 25 H 0.5696 -2.8923 0.6770 H 1 LIG1 0.0640 26 H -5.1240 -3.3318 -0.5120 H 1 LIG1 0.0247 27 H -3.6664 -4.3063 -0.6420 H 1 LIG1 0.0247 28 H -4.2348 -3.7784 0.9374 H 1 LIG1 0.0247 29 H -5.0032 -0.9198 0.1969 H 1 LIG1 0.0247 30 H -4.0215 -1.2679 1.6133 H 1 LIG1 0.0247 31 H -3.4723 -0.0992 0.4154 H 1 LIG1 0.0247 32 H -4.1437 -1.7194 -2.1756 H 1 LIG1 0.0247 33 H -2.6478 -0.8670 -1.8625 H 1 LIG1 0.0247 34 H -2.6139 -2.5789 -2.2778 H 1 LIG1 0.0247 35 H 1.8001 -1.2606 -0.5336 H 1 LIG1 0.0723 36 H 2.4513 -1.2350 1.1042 H 1 LIG1 0.0723 37 H -0.3084 2.3319 0.5465 H 1 LIG1 0.0319 38 H 0.4982 3.1926 1.8397 H 1 LIG1 0.0319 39 H -0.3404 4.2619 -0.8960 H 1 LIG1 0.0362 40 H -0.8931 4.8202 0.6682 H 1 LIG1 0.0362 41 H 3.0841 5.7295 -0.1848 H 1 LIG1 0.1548 42 H 3.7916 -0.0582 -0.3643 H 1 LIG1 0.0654 43 H 4.7058 4.0940 -0.8987 H 1 LIG1 0.0636 44 H 5.3585 1.7034 -1.0271 H 1 LIG1 0.0619 45 H 1.1217 -2.1331 2.7239 H 1 LIG1 0.2100 @BOND 1 1 13 1 2 1 15 1 3 2 45 1 4 2 8 1 5 3 18 2 6 4 6 1 7 4 7 1 8 4 24 1 9 5 16 1 10 5 18 am 11 5 41 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 22 1 17 7 23 1 18 8 13 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 14 1 30 12 15 ar 31 12 16 ar 32 13 35 1 33 13 36 1 34 14 17 1 35 14 37 1 36 14 38 1 37 15 19 ar 38 16 20 ar 39 17 18 1 40 17 39 1 41 17 40 1 42 19 21 ar 43 19 42 1 44 20 21 ar 45 20 43 1 46 21 44 1 @MOLECULE CARTEOLOL 45 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6192 0.6724 0.9850 O.3 1 LIG1 -0.4890 2 O 0.0088 -1.3884 3.0909 O.3 1 LIG1 -0.3872 3 O 1.2853 6.9217 0.2276 O.2 1 LIG1 -0.2755 4 N -2.3037 -2.7961 0.7588 N.3 1 LIG1 -0.3088 5 N 2.3173 5.0093 -0.3657 N.am 1 LIG1 -0.2851 6 C -2.5685 -2.3041 -0.6090 C.3 1 LIG1 0.0108 7 C -0.9565 -2.7169 1.3537 C.3 1 LIG1 0.0256 8 C -0.5061 -1.2991 1.7770 C.3 1 LIG1 0.1015 9 C -3.9838 -2.7797 -0.9849 C.3 1 LIG1 -0.0473 10 C -2.5543 -0.7641 -0.6892 C.3 1 LIG1 -0.0473 11 C -1.5720 -2.9058 -1.6206 C.3 1 LIG1 -0.0473 12 C 1.4636 2.8012 0.2964 C.ar 1 LIG1 0.0159 13 C 0.6423 -0.7467 0.9106 C.3 1 LIG1 0.1166 14 C 0.4338 3.5100 1.1651 C.3 1 LIG1 -0.0142 15 C 1.5331 1.3890 0.2404 C.ar 1 LIG1 0.1256 16 C 2.3812 3.5948 -0.4319 C.ar 1 LIG1 0.0401 17 C 0.0561 4.8935 0.6026 C.3 1 LIG1 0.0284 18 C 1.2824 5.6956 0.1470 C.2 1 LIG1 0.2175 19 C 2.5357 0.7890 -0.5643 C.ar 1 LIG1 -0.0195 20 C 3.3778 2.9851 -1.2160 C.ar 1 LIG1 -0.0400 21 C 3.4498 1.5824 -1.2841 C.ar 1 LIG1 -0.0565 22 H -0.2136 -3.1867 0.7095 H 1 LIG1 0.0451 23 H -0.9718 -3.3464 2.2446 H 1 LIG1 0.0451 24 H -2.6275 -3.7562 0.8203 H 1 LIG1 0.1225 25 H -1.3548 -0.6149 1.7957 H 1 LIG1 0.0640 26 H -4.2584 -2.4629 -1.9919 H 1 LIG1 0.0247 27 H -4.0616 -3.8673 -0.9549 H 1 LIG1 0.0247 28 H -4.7334 -2.3784 -0.3014 H 1 LIG1 0.0247 29 H -2.9349 -0.4217 -1.6521 H 1 LIG1 0.0247 30 H -3.1840 -0.3199 0.0826 H 1 LIG1 0.0247 31 H -1.5588 -0.3415 -0.5921 H 1 LIG1 0.0247 32 H -1.8392 -2.6335 -2.6423 H 1 LIG1 0.0247 33 H -0.5539 -2.5559 -1.4587 H 1 LIG1 0.0247 34 H -1.5592 -3.9951 -1.5673 H 1 LIG1 0.0247 35 H 0.5040 -1.0429 -0.1281 H 1 LIG1 0.0723 36 H 1.6051 -1.1490 1.2321 H 1 LIG1 0.0723 37 H -0.4680 2.9038 1.2542 H 1 LIG1 0.0319 38 H 0.8446 3.6131 2.1700 H 1 LIG1 0.0319 39 H -0.5882 4.7677 -0.2681 H 1 LIG1 0.0362 40 H -0.5159 5.4608 1.3376 H 1 LIG1 0.0362 41 H 3.0967 5.5305 -0.7400 H 1 LIG1 0.1548 42 H 2.6317 -0.2831 -0.6422 H 1 LIG1 0.0654 43 H 4.0841 3.5869 -1.7694 H 1 LIG1 0.0636 44 H 4.2111 1.1117 -1.8887 H 1 LIG1 0.0619 45 H 0.2739 -0.5234 3.3646 H 1 LIG1 0.2100 @BOND 1 1 13 1 2 1 15 1 3 2 45 1 4 2 8 1 5 3 18 2 6 4 6 1 7 4 7 1 8 4 24 1 9 5 16 1 10 5 18 am 11 5 41 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 22 1 17 7 23 1 18 8 13 1 19 8 25 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 14 1 30 12 15 ar 31 12 16 ar 32 13 35 1 33 13 36 1 34 14 17 1 35 14 37 1 36 14 38 1 37 15 19 ar 38 16 20 ar 39 17 18 1 40 17 39 1 41 17 40 1 42 19 21 ar 43 19 42 1 44 20 21 ar 45 20 43 1 46 21 44 1 @MOLECULE BETAXOLOL 51 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0484 1.5237 -0.1462 O.3 1 LIG1 -0.3792 2 O 7.0541 4.5772 1.5992 O.3 1 LIG1 -0.4894 3 O 10.0610 3.9787 3.5279 O.3 1 LIG1 -0.3872 4 N 10.5021 6.7887 2.5156 N.3 1 LIG1 -0.3112 5 C -1.6717 0.1563 -1.0793 C.3 1 LIG1 -0.0175 6 C -2.1928 -1.1855 -1.5423 C.3 1 LIG1 -0.0478 7 C -2.3628 -0.7693 -0.1035 C.3 1 LIG1 -0.0478 8 C -0.1816 0.4062 -0.9868 C.3 1 LIG1 0.0505 9 C 1.4259 1.8283 -0.0077 C.3 1 LIG1 0.0516 10 C 1.5744 3.0439 0.9146 C.3 1 LIG1 -0.0041 11 C 3.0255 3.4370 1.1171 C.ar 1 LIG1 -0.0450 12 C 9.2479 4.6595 2.5926 C.3 1 LIG1 0.1015 13 C 9.2538 6.1572 2.9427 C.3 1 LIG1 0.0254 14 C 10.6653 8.1896 2.9125 C.3 1 LIG1 0.0021 15 C 7.8385 4.0510 2.6616 C.3 1 LIG1 0.1166 16 C 3.6387 4.3601 0.2469 C.ar 1 LIG1 -0.0550 17 C 3.7716 2.8777 2.1736 C.ar 1 LIG1 -0.0550 18 C 5.7423 4.1682 1.4897 C.ar 1 LIG1 0.1206 19 C 12.0799 8.6618 2.5521 C.3 1 LIG1 -0.0499 20 C 9.6025 9.1001 2.2726 C.3 1 LIG1 -0.0499 21 C 4.9868 4.7204 0.4352 C.ar 1 LIG1 -0.0197 22 C 5.1201 3.2389 2.3611 C.ar 1 LIG1 -0.0197 23 H -2.2425 1.0223 -1.4093 H 1 LIG1 0.0323 24 H -3.0797 -1.1894 -2.1727 H 1 LIG1 0.0269 25 H -1.4661 -1.9671 -1.7554 H 1 LIG1 0.0269 26 H -1.7486 -1.2719 0.6412 H 1 LIG1 0.0269 27 H -3.3624 -0.4936 0.2265 H 1 LIG1 0.0269 28 H 0.3195 -0.4806 -0.5951 H 1 LIG1 0.0562 29 H 0.2075 0.5980 -1.9878 H 1 LIG1 0.0562 30 H 1.9575 0.9723 0.4112 H 1 LIG1 0.0563 31 H 1.8613 2.0430 -0.9850 H 1 LIG1 0.0563 32 H 1.0277 3.8923 0.5010 H 1 LIG1 0.0335 33 H 1.1222 2.8313 1.8841 H 1 LIG1 0.0335 34 H 9.6551 4.4997 1.5929 H 1 LIG1 0.0640 35 H 8.4142 6.6387 2.4419 H 1 LIG1 0.0450 36 H 9.0970 6.2927 4.0138 H 1 LIG1 0.0450 37 H 10.5646 8.2627 3.9962 H 1 LIG1 0.0455 38 H 11.2831 6.2428 2.8671 H 1 LIG1 0.1223 39 H 7.3815 4.2730 3.6277 H 1 LIG1 0.0723 40 H 7.9018 2.9662 2.5577 H 1 LIG1 0.0723 41 H 3.0782 4.7938 -0.5684 H 1 LIG1 0.0621 42 H 3.3117 2.1669 2.8447 H 1 LIG1 0.0621 43 H 12.2441 9.6905 2.8742 H 1 LIG1 0.0245 44 H 12.8374 8.0437 3.0351 H 1 LIG1 0.0245 45 H 12.2511 8.6195 1.4758 H 1 LIG1 0.0245 46 H 9.7867 10.1456 2.5210 H 1 LIG1 0.0245 47 H 9.6080 9.0134 1.1855 H 1 LIG1 0.0245 48 H 8.5983 8.8646 2.6243 H 1 LIG1 0.0245 49 H 5.4471 5.4290 -0.2377 H 1 LIG1 0.0654 50 H 5.6557 2.7868 3.1818 H 1 LIG1 0.0654 51 H 10.0970 3.0656 3.2869 H 1 LIG1 0.2100 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 51 1 6 3 12 1 7 4 13 1 8 4 14 1 9 4 38 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 16 ar 28 11 17 ar 29 12 13 1 30 12 15 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 19 1 35 14 20 1 36 14 37 1 37 15 39 1 38 15 40 1 39 16 21 ar 40 16 41 1 41 17 22 ar 42 17 42 1 43 18 21 ar 44 18 22 ar 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 @MOLECULE BETAXOLOL 51 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1696 1.4040 0.1798 O.3 1 LIG1 -0.3792 2 O 6.5638 4.8720 3.1018 O.3 1 LIG1 -0.4894 3 O 10.0256 4.3501 4.0171 O.3 1 LIG1 -0.3872 4 N 10.0018 7.1529 2.7141 N.3 1 LIG1 -0.3112 5 C -1.4441 0.5049 -1.3323 C.3 1 LIG1 -0.0175 6 C -1.8035 -0.2288 -2.6048 C.3 1 LIG1 -0.0478 7 C -1.5597 -1.0028 -1.3345 C.3 1 LIG1 -0.0478 8 C -0.0953 1.1778 -1.1939 C.3 1 LIG1 0.0505 9 C 1.4189 2.0373 0.3979 C.3 1 LIG1 0.0516 10 C 1.6160 2.2387 1.9048 C.3 1 LIG1 -0.0041 11 C 2.9360 2.9136 2.2261 C.ar 1 LIG1 -0.0450 12 C 8.9088 5.1101 3.6003 C.3 1 LIG1 0.1015 13 C 9.3027 5.9189 2.3508 C.3 1 LIG1 0.0254 14 C 10.3009 8.0582 1.6016 C.3 1 LIG1 0.0021 15 C 7.7575 4.1314 3.3203 C.3 1 LIG1 0.1166 16 C 3.0154 4.3185 2.2997 C.ar 1 LIG1 -0.0550 17 C 4.0930 2.1404 2.4482 C.ar 1 LIG1 -0.0550 18 C 5.4064 4.1786 2.8194 C.ar 1 LIG1 0.1206 19 C 10.8702 9.3728 2.1511 C.3 1 LIG1 -0.0499 20 C 11.2660 7.4248 0.5841 C.3 1 LIG1 -0.0499 21 C 4.2427 4.9423 2.5946 C.ar 1 LIG1 -0.0197 22 C 5.3203 2.7655 2.7432 C.ar 1 LIG1 -0.0197 23 H -2.2578 1.0503 -0.8577 H 1 LIG1 0.0323 24 H -2.8302 -0.1504 -2.9567 H 1 LIG1 0.0269 25 H -1.0473 -0.2943 -3.3846 H 1 LIG1 0.0269 26 H -0.6410 -1.5823 -1.2674 H 1 LIG1 0.0269 27 H -2.4233 -1.4399 -0.8372 H 1 LIG1 0.0269 28 H 0.6795 0.5504 -1.6378 H 1 LIG1 0.0562 29 H -0.1146 2.1236 -1.7372 H 1 LIG1 0.0562 30 H 2.2248 1.4231 -0.0072 H 1 LIG1 0.0563 31 H 1.4450 2.9995 -0.1162 H 1 LIG1 0.0563 32 H 0.7993 2.8384 2.3087 H 1 LIG1 0.0335 33 H 1.5716 1.2765 2.4165 H 1 LIG1 0.0335 34 H 8.6159 5.7760 4.4136 H 1 LIG1 0.0640 35 H 9.9015 5.3021 1.6805 H 1 LIG1 0.0450 36 H 8.3981 6.1816 1.8010 H 1 LIG1 0.0450 37 H 9.3721 8.2984 1.0825 H 1 LIG1 0.0455 38 H 9.4717 7.6483 3.4238 H 1 LIG1 0.1223 39 H 7.6184 3.4728 4.1796 H 1 LIG1 0.0723 40 H 7.9945 3.5122 2.4531 H 1 LIG1 0.0723 41 H 2.1361 4.9223 2.1289 H 1 LIG1 0.0621 42 H 4.0435 1.0627 2.3918 H 1 LIG1 0.0621 43 H 11.0645 10.0828 1.3466 H 1 LIG1 0.0245 44 H 10.1731 9.8464 2.8431 H 1 LIG1 0.0245 45 H 11.8084 9.2084 2.6825 H 1 LIG1 0.0245 46 H 11.5346 8.1402 -0.1936 H 1 LIG1 0.0245 47 H 12.1889 7.0967 1.0636 H 1 LIG1 0.0245 48 H 10.8232 6.5649 0.0821 H 1 LIG1 0.0245 49 H 4.2923 6.0199 2.6485 H 1 LIG1 0.0654 50 H 6.1820 2.1366 2.9071 H 1 LIG1 0.0654 51 H 9.8041 3.9034 4.8197 H 1 LIG1 0.2100 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 51 1 6 3 12 1 7 4 13 1 8 4 14 1 9 4 38 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 16 ar 28 11 17 ar 29 12 13 1 30 12 15 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 19 1 35 14 20 1 36 14 37 1 37 15 39 1 38 15 40 1 39 16 21 ar 40 16 41 1 41 17 22 ar 42 17 42 1 43 18 21 ar 44 18 22 ar 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 @MOLECULE ESMOLOL 46 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4942 0.4908 0.4985 O.3 1 LIG1 -0.4894 2 O -2.2466 -0.9652 2.3661 O.3 1 LIG1 -0.3872 3 O 7.8275 4.7387 0.1838 O.3 1 LIG1 -0.4679 4 O 7.6475 5.0802 2.4441 O.2 1 LIG1 -0.2509 5 N -2.7520 -2.0062 -0.4223 N.3 1 LIG1 -0.3112 6 C -1.5478 -0.5798 1.1988 C.3 1 LIG1 0.1015 7 C -1.4732 -1.7917 0.2546 C.3 1 LIG1 0.0254 8 C -2.8293 -3.2115 -1.2518 C.3 1 LIG1 0.0021 9 C -0.1560 -0.0860 1.6235 C.3 1 LIG1 0.1166 10 C -4.2679 -3.3964 -1.7523 C.3 1 LIG1 -0.0499 11 C -1.8393 -3.1684 -2.4291 C.3 1 LIG1 -0.0499 12 C 4.3967 2.0486 0.8217 C.ar 1 LIG1 -0.0466 13 C 5.7982 2.6209 0.9062 C.3 1 LIG1 -0.0176 14 C 1.7703 0.9854 0.6629 C.ar 1 LIG1 0.1206 15 C 3.6961 2.0654 -0.4006 C.ar 1 LIG1 -0.0551 16 C 3.7830 1.5018 1.9663 C.ar 1 LIG1 -0.0551 17 C 2.3933 1.5367 -0.4754 C.ar 1 LIG1 -0.0197 18 C 2.4797 0.9731 1.8904 C.ar 1 LIG1 -0.0197 19 C 5.7843 4.1160 1.2603 C.3 1 LIG1 0.0489 20 C 7.1920 4.6978 1.3662 C.2 1 LIG1 0.3071 21 C 9.1457 5.2542 0.1182 C.3 1 LIG1 0.0817 22 H -2.0863 0.2417 0.7235 H 1 LIG1 0.0640 23 H -0.6959 -1.6118 -0.4877 H 1 LIG1 0.0450 24 H -1.1739 -2.6819 0.8097 H 1 LIG1 0.0450 25 H -2.5853 -4.0787 -0.6367 H 1 LIG1 0.0455 26 H -3.4923 -2.0240 0.2727 H 1 LIG1 0.1223 27 H 0.4289 -0.9150 2.0263 H 1 LIG1 0.0723 28 H -0.2575 0.6689 2.4054 H 1 LIG1 0.0723 29 H -4.3645 -4.3101 -2.3394 H 1 LIG1 0.0245 30 H -4.9692 -3.4671 -0.9203 H 1 LIG1 0.0245 31 H -4.5800 -2.5624 -2.3822 H 1 LIG1 0.0245 32 H -1.9651 -4.0384 -3.0741 H 1 LIG1 0.0245 33 H -1.9897 -2.2789 -3.0419 H 1 LIG1 0.0245 34 H -0.8032 -3.1736 -2.0913 H 1 LIG1 0.0245 35 H 6.3660 2.0622 1.6519 H 1 LIG1 0.0318 36 H 6.3027 2.4591 -0.0477 H 1 LIG1 0.0318 37 H -2.3352 -0.2098 2.9270 H 1 LIG1 0.2100 38 H 4.1546 2.4849 -1.2842 H 1 LIG1 0.0621 39 H 4.3103 1.4873 2.9091 H 1 LIG1 0.0621 40 H 5.2306 4.6754 0.5059 H 1 LIG1 0.0381 41 H 5.2695 4.2694 2.2092 H 1 LIG1 0.0381 42 H 1.8652 1.5544 -1.4175 H 1 LIG1 0.0654 43 H 2.0461 0.5644 2.7902 H 1 LIG1 0.0654 44 H 9.5089 5.2135 -0.9086 H 1 LIG1 0.0661 45 H 9.1740 6.2934 0.4485 H 1 LIG1 0.0661 46 H 9.8232 4.6703 0.7425 H 1 LIG1 0.0661 @BOND 1 1 9 1 2 1 14 1 3 2 37 1 4 2 6 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 29 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 ar 29 12 16 ar 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 ar 34 14 18 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 42 1 40 18 43 1 41 19 20 1 42 19 40 1 43 19 41 1 44 21 44 1 45 21 45 1 46 21 46 1 @MOLECULE ESMOLOL 46 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5549 0.4637 0.1489 O.3 1 LIG1 -0.4894 2 O -2.3720 0.8044 -0.2793 O.3 1 LIG1 -0.3872 3 O 7.7239 4.6560 1.9825 O.3 1 LIG1 -0.4679 4 O 8.0946 4.7790 -0.2770 O.2 1 LIG1 -0.2509 5 N -2.7651 -2.2570 0.0883 N.3 1 LIG1 -0.3112 6 C -1.7599 -0.0601 0.6570 C.3 1 LIG1 0.1015 7 C -1.5429 -1.4524 0.0366 C.3 1 LIG1 0.0254 8 C -2.6242 -3.6454 -0.3582 C.3 1 LIG1 0.0021 9 C -0.4549 0.5948 1.1426 C.3 1 LIG1 0.1166 10 C -3.9294 -4.4049 -0.0865 C.3 1 LIG1 -0.0499 11 C -2.2339 -3.7383 -1.8438 C.3 1 LIG1 -0.0499 12 C 4.4352 1.9762 0.7931 C.ar 1 LIG1 -0.0466 13 C 5.8390 2.5133 0.9927 C.3 1 LIG1 -0.0176 14 C 1.8059 0.9777 0.4142 C.ar 1 LIG1 0.1206 15 C 4.0872 1.3292 -0.4092 C.ar 1 LIG1 -0.0551 16 C 3.4673 2.1259 1.8064 C.ar 1 LIG1 -0.0551 17 C 2.7818 0.8348 -0.5931 C.ar 1 LIG1 -0.0197 18 C 2.1617 1.6309 1.6213 C.ar 1 LIG1 -0.0197 19 C 5.9683 3.9668 0.5115 C.3 1 LIG1 0.0489 20 C 7.3834 4.5112 0.6916 C.2 1 LIG1 0.3071 21 C 9.0091 5.1526 2.3131 C.3 1 LIG1 0.0817 22 H -2.4295 -0.1379 1.5148 H 1 LIG1 0.0640 23 H -1.1745 -1.3507 -0.9843 H 1 LIG1 0.0450 24 H -0.7619 -1.9668 0.5980 H 1 LIG1 0.0450 25 H -1.8403 -4.1268 0.2279 H 1 LIG1 0.0455 26 H -3.1476 -2.2378 1.0281 H 1 LIG1 0.1223 27 H -0.1257 0.0854 2.0498 H 1 LIG1 0.0723 28 H -0.6259 1.6428 1.3952 H 1 LIG1 0.0723 29 H -3.8399 -5.4534 -0.3720 H 1 LIG1 0.0245 30 H -4.1903 -4.3758 0.9719 H 1 LIG1 0.0245 31 H -4.7618 -3.9780 -0.6474 H 1 LIG1 0.0245 32 H -2.2089 -4.7769 -2.1745 H 1 LIG1 0.0245 33 H -2.9475 -3.2080 -2.4755 H 1 LIG1 0.0245 34 H -1.2441 -3.3234 -2.0325 H 1 LIG1 0.0245 35 H 6.0982 2.4365 2.0498 H 1 LIG1 0.0318 36 H 6.5434 1.8749 0.4572 H 1 LIG1 0.0318 37 H -2.5236 1.6399 0.1346 H 1 LIG1 0.2100 38 H 4.8194 1.2113 -1.1947 H 1 LIG1 0.0621 39 H 3.7232 2.6231 2.7306 H 1 LIG1 0.0621 40 H 5.6978 4.0356 -0.5426 H 1 LIG1 0.0381 41 H 5.2753 4.6065 1.0584 H 1 LIG1 0.0381 42 H 2.5254 0.3404 -1.5187 H 1 LIG1 0.0654 43 H 1.4511 1.7657 2.4222 H 1 LIG1 0.0654 44 H 9.1185 5.2058 3.3963 H 1 LIG1 0.0661 45 H 9.7906 4.4991 1.9236 H 1 LIG1 0.0661 46 H 9.1558 6.1540 1.9065 H 1 LIG1 0.0661 @BOND 1 1 9 1 2 1 14 1 3 2 37 1 4 2 6 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 29 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 ar 29 12 16 ar 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 ar 34 14 18 ar 35 15 17 ar 36 15 38 1 37 16 18 ar 38 16 39 1 39 17 42 1 40 18 43 1 41 19 20 1 42 19 40 1 43 19 41 1 44 21 44 1 45 21 45 1 46 21 46 1 @MOLECULE SUPROFEN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.8893 0.2228 0.7502 S.2 1 LIG1 -0.0934 2 O -6.8217 1.0094 2.8287 O.3 1 LIG1 -0.4802 3 O -7.3260 2.9187 1.6542 O.2 1 LIG1 -0.2503 4 O -0.4398 -1.3668 1.7635 O.2 1 LIG1 -0.2861 5 C -6.4245 0.9845 0.4601 C.3 1 LIG1 0.0784 6 C -4.9475 0.6269 0.6039 C.ar 1 LIG1 -0.0339 7 C -4.5583 -0.7238 0.7279 C.ar 1 LIG1 -0.0571 8 C -3.9557 1.6327 0.6158 C.ar 1 LIG1 -0.0571 9 C -2.2046 -0.0616 0.8580 C.ar 1 LIG1 0.0228 10 C -6.7119 1.7275 -0.8586 C.3 1 LIG1 -0.0482 11 C -3.1983 -1.0649 0.8591 C.ar 1 LIG1 -0.0506 12 C -2.5958 1.2922 0.7468 C.ar 1 LIG1 -0.0506 13 C -6.9085 1.7627 1.6944 C.2 1 LIG1 0.3119 14 C -0.7760 -0.4495 1.0137 C.2 1 LIG1 0.1997 15 C 0.2237 0.2747 0.2212 C.ar 1 LIG1 0.0594 16 C 0.0918 1.0074 -0.9337 C.ar 1 LIG1 -0.0438 17 C 1.3283 1.5478 -1.3952 C.ar 1 LIG1 -0.0540 18 C 2.3878 1.2150 -0.5931 C.ar 1 LIG1 -0.0236 19 H -6.9985 0.0570 0.4380 H 1 LIG1 0.0459 20 H -5.3020 -1.5071 0.7261 H 1 LIG1 0.0621 21 H -4.2349 2.6728 0.5315 H 1 LIG1 0.0621 22 H -7.7756 1.9427 -0.9670 H 1 LIG1 0.0241 23 H -6.1756 2.6750 -0.9195 H 1 LIG1 0.0241 24 H -6.4134 1.1236 -1.7160 H 1 LIG1 0.0241 25 H -2.9234 -2.1056 0.9556 H 1 LIG1 0.0625 26 H -1.8591 2.0821 0.7693 H 1 LIG1 0.0625 27 H -0.8352 1.1728 -1.4631 H 1 LIG1 0.0630 28 H 1.3966 2.1508 -2.2888 H 1 LIG1 0.0623 29 H 3.4265 1.4867 -0.7103 H 1 LIG1 0.0693 30 H -7.1163 1.4803 3.5928 H 1 LIG1 0.2951 @BOND 1 1 15 ar 2 1 18 ar 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 ar 12 6 8 ar 13 7 11 ar 14 7 20 1 15 8 12 ar 16 8 21 1 17 9 11 ar 18 9 12 ar 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 ar 27 16 17 ar 28 16 27 1 29 17 18 ar 30 17 28 1 31 18 29 1 @MOLECULE SUPROFEN 30 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 1.8592 -0.2428 0.7262 S.2 1 LIG1 -0.0934 2 O -6.5868 2.0096 2.5640 O.3 1 LIG1 -0.4802 3 O -8.1168 0.9568 1.2112 O.2 1 LIG1 -0.2503 4 O -0.7698 -1.5598 1.3028 O.2 1 LIG1 -0.2861 5 C -6.1604 2.0201 0.2002 C.3 1 LIG1 0.0784 6 C -4.7873 1.3678 0.3379 C.ar 1 LIG1 -0.0339 7 C -4.6337 -0.0313 0.2170 C.ar 1 LIG1 -0.0571 8 C -3.6505 2.1649 0.5899 C.ar 1 LIG1 -0.0571 9 C -2.2221 0.1754 0.5832 C.ar 1 LIG1 0.0228 10 C -6.7902 1.7521 -1.1800 C.3 1 LIG1 -0.0482 11 C -3.3622 -0.6226 0.3439 C.ar 1 LIG1 -0.0506 12 C -2.3786 1.5739 0.7167 C.ar 1 LIG1 -0.0506 13 C -7.0743 1.5918 1.3600 C.2 1 LIG1 0.3119 14 C -0.8923 -0.4772 0.7287 C.2 1 LIG1 0.1997 15 C 0.2713 0.1935 0.1387 C.ar 1 LIG1 0.0594 16 C 0.3520 1.1353 -0.8586 C.ar 1 LIG1 -0.0438 17 C 1.6924 1.5268 -1.1484 C.ar 1 LIG1 -0.0540 18 C 2.6169 0.8746 -0.3759 C.ar 1 LIG1 -0.0236 19 H -6.0349 3.1000 0.2917 H 1 LIG1 0.0459 20 H -5.4929 -0.6589 0.0305 H 1 LIG1 0.0621 21 H -3.7487 3.2356 0.6934 H 1 LIG1 0.0621 22 H -7.7527 2.2553 -1.2795 H 1 LIG1 0.0241 23 H -6.1459 2.1222 -1.9779 H 1 LIG1 0.0241 24 H -6.9544 0.6883 -1.3551 H 1 LIG1 0.0241 25 H -3.2685 -1.6953 0.2511 H 1 LIG1 0.0625 26 H -1.5275 2.2058 0.9256 H 1 LIG1 0.0625 27 H -0.4909 1.5529 -1.3896 H 1 LIG1 0.0630 28 H 1.9283 2.2607 -1.9049 H 1 LIG1 0.0623 29 H 3.6919 0.9779 -0.3892 H 1 LIG1 0.0693 30 H -7.1418 1.7497 3.2827 H 1 LIG1 0.2951 @BOND 1 1 15 ar 2 1 18 ar 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 ar 12 6 8 ar 13 7 11 ar 14 7 20 1 15 8 12 ar 16 8 21 1 17 9 11 ar 18 9 12 ar 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 ar 27 16 17 ar 28 16 27 1 29 17 18 ar 30 17 28 1 31 18 29 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.2822 1.3304 1.5356 C.3 1 LIG1 -0.0473 2 C 1.8988 2.0373 0.2192 C.3 1 LIG1 -0.0400 3 C 1.8404 -0.1460 1.4650 C.3 1 LIG1 -0.0400 4 C 0.3706 1.9655 0.0204 C.3 1 LIG1 -0.0473 5 C 0.3130 -0.2226 1.2752 C.3 1 LIG1 -0.0473 6 C -0.0649 0.4867 -0.0397 C.3 1 LIG1 -0.0400 7 C 2.5469 -0.8384 0.2797 C.3 1 LIG1 -0.0431 8 C 2.1885 -0.1446 -1.0664 C.3 1 LIG1 -0.0136 9 C 2.6121 1.3493 -0.9657 C.3 1 LIG1 -0.0431 10 C 0.6400 -0.2097 -1.2224 C.3 1 LIG1 -0.0431 11 C 2.8767 -0.8854 -2.2573 C.3 1 LIG1 0.0077 12 N 2.5161 -0.2856 -3.5311 N.3 1 LIG1 -0.3270 13 C 4.4150 -0.9581 -2.2068 C.3 1 LIG1 -0.0494 14 H 2.5008 -1.9091 -2.2791 H 1 LIG1 0.0461 15 H 3.3583 1.3962 1.7009 H 1 LIG1 0.0271 16 H 1.8091 1.8269 2.3837 H 1 LIG1 0.0271 17 H 2.2074 3.0820 0.2679 H 1 LIG1 0.0301 18 H 2.1140 -0.6493 2.3929 H 1 LIG1 0.0301 19 H -0.1413 2.4774 0.8361 H 1 LIG1 0.0271 20 H 0.0839 2.4823 -0.8963 H 1 LIG1 0.0271 21 H -0.0143 -1.2628 1.2524 H 1 LIG1 0.0271 22 H -0.1980 0.2440 2.1183 H 1 LIG1 0.0271 23 H -1.1449 0.4337 -0.1805 H 1 LIG1 0.0301 24 H 3.6218 -0.8105 0.4565 H 1 LIG1 0.0274 25 H 2.2697 -1.8929 0.2472 H 1 LIG1 0.0274 26 H 2.3752 1.8795 -1.8888 H 1 LIG1 0.0274 27 H 3.6903 1.4363 -0.8327 H 1 LIG1 0.0274 28 H 0.3107 -1.2476 -1.2889 H 1 LIG1 0.0274 29 H 0.3221 0.2691 -2.1490 H 1 LIG1 0.0274 30 H 2.8999 -0.8330 -4.2881 H 1 LIG1 0.1185 31 H 1.5124 -0.3014 -3.6424 H 1 LIG1 0.1185 32 H 4.8067 -1.4907 -3.0742 H 1 LIG1 0.0245 33 H 4.8729 0.0309 -2.2026 H 1 LIG1 0.0245 34 H 4.7688 -1.4966 -1.3288 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6345 -0.3581 1.3289 C.3 1 LIG1 -0.0473 2 C 2.1053 0.0601 1.5328 C.3 1 LIG1 -0.0400 3 C 0.1217 0.2268 -0.0032 C.3 1 LIG1 -0.0400 4 C 2.2063 1.5970 1.5823 C.3 1 LIG1 -0.0473 5 C 0.2192 1.7659 0.0369 C.3 1 LIG1 -0.0473 6 C 1.6909 2.1763 0.2505 C.3 1 LIG1 -0.0400 7 C 0.9721 -0.3197 -1.1711 C.3 1 LIG1 -0.0431 8 C 2.4647 0.0845 -0.9968 C.3 1 LIG1 -0.0136 9 C 2.9602 -0.4798 0.3661 C.3 1 LIG1 -0.0431 10 C 2.5494 1.6376 -0.9129 C.3 1 LIG1 -0.0431 11 C 3.3683 -0.4375 -2.1595 C.3 1 LIG1 0.0077 12 N 2.9554 0.1167 -3.4382 N.3 1 LIG1 -0.3270 13 C 3.4349 -1.9678 -2.3260 C.3 1 LIG1 -0.0494 14 H 4.3841 -0.0826 -1.9813 H 1 LIG1 0.0461 15 H 0.5471 -1.4453 1.3233 H 1 LIG1 0.0271 16 H 0.0218 -0.0038 2.1588 H 1 LIG1 0.0271 17 H 2.4718 -0.3556 2.4720 H 1 LIG1 0.0301 18 H -0.9190 -0.0649 -0.1481 H 1 LIG1 0.0301 19 H 1.6239 1.9889 2.4171 H 1 LIG1 0.0271 20 H 3.2388 1.9036 1.7547 H 1 LIG1 0.0271 21 H -0.1623 2.1933 -0.8913 H 1 LIG1 0.0271 22 H -0.4043 2.1636 0.8387 H 1 LIG1 0.0271 23 H 1.7621 3.2641 0.2789 H 1 LIG1 0.0301 24 H 0.8684 -1.4039 -1.2116 H 1 LIG1 0.0274 25 H 0.5785 0.0595 -2.1147 H 1 LIG1 0.0274 26 H 4.0083 -0.2216 0.5238 H 1 LIG1 0.0274 27 H 2.9087 -1.5682 0.3773 H 1 LIG1 0.0274 28 H 2.2070 2.0964 -1.8408 H 1 LIG1 0.0274 29 H 3.5858 1.9525 -0.7833 H 1 LIG1 0.0274 30 H 3.6054 -0.1636 -4.1586 H 1 LIG1 0.1185 31 H 2.9856 1.1253 -3.3974 H 1 LIG1 0.1185 32 H 4.0860 -2.2394 -3.1577 H 1 LIG1 0.0245 33 H 3.8434 -2.4563 -1.4424 H 1 LIG1 0.0245 34 H 2.4559 -2.4018 -2.5285 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.1941 1.1871 1.4996 C.3 1 LIG1 -0.0473 2 C 1.8850 2.0011 0.2163 C.3 1 LIG1 -0.0400 3 C 1.7479 -0.3288 1.4780 C.3 1 LIG1 -0.0400 4 C 0.3731 2.0085 -0.0423 C.3 1 LIG1 -0.0473 5 C 0.2000 -0.0793 1.3164 C.3 1 LIG1 -0.0473 6 C -0.0940 0.5483 -0.0728 C.3 1 LIG1 -0.0400 7 C 2.6551 -0.7816 0.2675 C.3 1 LIG1 -0.0431 8 C 2.2069 -0.1197 -1.0803 C.3 1 LIG1 -0.0136 9 C 2.6059 1.3721 -0.9845 C.3 1 LIG1 -0.0431 10 C 0.6444 -0.2027 -1.2192 C.3 1 LIG1 -0.0431 11 C 2.8949 -0.8415 -2.2831 C.3 1 LIG1 0.0077 12 N 2.5160 -0.2416 -3.5515 N.3 1 LIG1 -0.3270 13 C 4.4344 -0.8902 -2.2413 C.3 1 LIG1 -0.0494 14 H 2.5343 -1.8706 -2.3072 H 1 LIG1 0.0461 15 H 3.2622 1.2564 1.7120 H 1 LIG1 0.0271 16 H 1.7408 1.6925 2.3538 H 1 LIG1 0.0271 17 H 2.2305 3.0278 0.3416 H 1 LIG1 0.0301 18 H 1.2910 -1.1522 0.9502 H 1 LIG1 0.0301 19 H -0.1459 2.5612 0.7418 H 1 LIG1 0.0271 20 H 0.1414 2.5114 -0.9821 H 1 LIG1 0.0271 21 H -0.4515 -0.9551 1.4676 H 1 LIG1 0.0271 22 H -0.1611 0.5879 2.1012 H 1 LIG1 0.0271 23 H -1.1690 0.5251 -0.2547 H 1 LIG1 0.0301 24 H 3.6915 -0.5118 0.4772 H 1 LIG1 0.0274 25 H 2.7534 -1.8712 0.1305 H 1 LIG1 0.0274 26 H 2.3495 1.9100 -1.8980 H 1 LIG1 0.0274 27 H 3.6828 1.4821 -0.8568 H 1 LIG1 0.0274 28 H 0.3242 -1.2452 -1.2447 H 1 LIG1 0.0274 29 H 0.3233 0.2307 -2.1666 H 1 LIG1 0.0274 30 H 2.9044 -0.7784 -4.3137 H 1 LIG1 0.1185 31 H 1.5121 -0.2738 -3.6568 H 1 LIG1 0.1185 32 H 4.8293 -1.4309 -3.1021 H 1 LIG1 0.0245 33 H 4.8766 0.1059 -2.2555 H 1 LIG1 0.0245 34 H 4.8003 -1.4068 -1.3546 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5288 -0.2456 1.1255 C.3 1 LIG1 -0.0473 2 C 2.0045 0.0624 1.4895 C.3 1 LIG1 -0.0400 3 C 0.0193 0.3565 -0.2436 C.3 1 LIG1 -0.0400 4 C 2.2085 1.5770 1.6019 C.3 1 LIG1 -0.0473 5 C 0.2190 1.8780 0.1221 C.3 1 LIG1 -0.0473 6 C 1.7312 2.1967 0.2847 C.3 1 LIG1 -0.0400 7 C 1.0166 -0.4242 -1.1869 C.3 1 LIG1 -0.0431 8 C 2.4946 0.0535 -0.9752 C.3 1 LIG1 -0.0136 9 C 2.9326 -0.4970 0.4025 C.3 1 LIG1 -0.0431 10 C 2.5742 1.6204 -0.8900 C.3 1 LIG1 -0.0431 11 C 3.4552 -0.4739 -2.0877 C.3 1 LIG1 0.0077 12 N 3.1364 0.1128 -3.3786 N.3 1 LIG1 -0.3270 13 C 3.4889 -2.0031 -2.2735 C.3 1 LIG1 -0.0494 14 H 4.4670 -0.1482 -1.8428 H 1 LIG1 0.0461 15 H 0.3819 -1.3268 1.1331 H 1 LIG1 0.0271 16 H -0.1128 0.0952 1.9397 H 1 LIG1 0.0271 17 H 2.2512 -0.4024 2.4447 H 1 LIG1 0.0301 18 H 0.2295 0.9309 -1.1334 H 1 LIG1 0.0301 19 H 1.6427 1.9784 2.4437 H 1 LIG1 0.0271 20 H 3.2562 1.8166 1.7885 H 1 LIG1 0.0271 21 H -0.2358 2.6065 -0.5683 H 1 LIG1 0.0271 22 H -0.3039 2.1157 1.0503 H 1 LIG1 0.0271 23 H 1.8656 3.2778 0.3344 H 1 LIG1 0.0301 24 H 0.9499 -1.4944 -0.9839 H 1 LIG1 0.0274 25 H 0.7583 -0.4079 -2.2578 H 1 LIG1 0.0274 26 H 3.9700 -0.2343 0.6146 H 1 LIG1 0.0274 27 H 2.8815 -1.5854 0.4266 H 1 LIG1 0.0274 28 H 2.2338 2.0755 -1.8205 H 1 LIG1 0.0274 29 H 3.6135 1.9289 -0.7687 H 1 LIG1 0.0274 30 H 3.8213 -0.1737 -4.0634 H 1 LIG1 0.1185 31 H 3.1918 1.1194 -3.3176 H 1 LIG1 0.1185 32 H 2.5110 -2.4037 -2.5409 H 1 LIG1 0.0245 33 H 4.1815 -2.2829 -3.0682 H 1 LIG1 0.0245 34 H 3.8267 -2.5150 -1.3735 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.3651 1.4216 1.4904 C.3 1 LIG1 -0.0473 2 C 1.8833 2.0385 0.1714 C.3 1 LIG1 -0.0400 3 C 1.9153 -0.0443 1.5005 C.3 1 LIG1 -0.0400 4 C 0.3549 1.8232 0.0195 C.3 1 LIG1 -0.0473 5 C 0.3640 -0.0693 1.4481 C.3 1 LIG1 -0.0473 6 C -0.1314 0.3196 0.0039 C.3 1 LIG1 -0.0400 7 C 2.5543 -0.7853 0.2886 C.3 1 LIG1 -0.0431 8 C 2.2011 -0.1086 -1.0830 C.3 1 LIG1 -0.0136 9 C 2.6246 1.3769 -0.9996 C.3 1 LIG1 -0.0431 10 C 0.6468 -0.1215 -1.2966 C.3 1 LIG1 -0.0431 11 C 2.9044 -0.8608 -2.2592 C.3 1 LIG1 0.0077 12 N 2.5369 -0.2900 -3.5447 N.3 1 LIG1 -0.3270 13 C 4.4437 -0.9136 -2.2075 C.3 1 LIG1 -0.0494 14 H 2.5427 -1.8898 -2.2630 H 1 LIG1 0.0461 15 H 3.4493 1.4971 1.5827 H 1 LIG1 0.0271 16 H 1.9432 1.9591 2.3406 H 1 LIG1 0.0271 17 H 2.1042 3.1064 0.1754 H 1 LIG1 0.0301 18 H 2.2484 -0.5091 2.4291 H 1 LIG1 0.0301 19 H -0.1567 2.3664 0.8156 H 1 LIG1 0.0271 20 H 0.0153 2.3333 -0.8834 H 1 LIG1 0.0271 21 H -0.0005 -1.0307 1.8445 H 1 LIG1 0.0271 22 H -0.0368 0.6274 2.1867 H 1 LIG1 0.0271 23 H 0.1114 -0.7314 0.0442 H 1 LIG1 0.0301 24 H 3.6329 -0.7957 0.4400 H 1 LIG1 0.0274 25 H 2.2411 -1.8301 0.2848 H 1 LIG1 0.0274 26 H 2.3890 1.9018 -1.9261 H 1 LIG1 0.0274 27 H 3.7005 1.4759 -0.8566 H 1 LIG1 0.0274 28 H 0.3392 -1.0884 -1.7283 H 1 LIG1 0.0274 29 H 0.3875 0.5525 -2.1152 H 1 LIG1 0.0274 30 H 2.9284 -0.8465 -4.2911 H 1 LIG1 0.1185 31 H 1.5336 -0.3202 -3.6564 H 1 LIG1 0.1185 32 H 4.8414 -1.4560 -3.0660 H 1 LIG1 0.0245 33 H 4.8898 0.0807 -2.2213 H 1 LIG1 0.0245 34 H 4.8055 -1.4330 -1.3215 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6734 -0.4344 1.3356 C.3 1 LIG1 -0.0473 2 C 2.1169 0.0579 1.4996 C.3 1 LIG1 -0.0400 3 C 0.1254 0.1783 0.0412 C.3 1 LIG1 -0.0400 4 C 2.1520 1.6060 1.4543 C.3 1 LIG1 -0.0473 5 C 0.1431 1.7237 0.1996 C.3 1 LIG1 -0.0473 6 C 1.6234 2.2612 0.1190 C.3 1 LIG1 -0.0400 7 C 0.9922 -0.2959 -1.1632 C.3 1 LIG1 -0.0431 8 C 2.5082 0.0729 -0.9840 C.3 1 LIG1 -0.0136 9 C 2.9779 -0.5186 0.3668 C.3 1 LIG1 -0.0431 10 C 2.6988 1.6255 -0.8457 C.3 1 LIG1 -0.0431 11 C 3.3976 -0.4685 -2.1497 C.3 1 LIG1 0.0077 12 N 2.9513 0.0500 -3.4322 N.3 1 LIG1 -0.3270 13 C 3.4773 -2.0016 -2.2856 C.3 1 LIG1 -0.0494 14 H 4.4133 -0.1008 -1.9986 H 1 LIG1 0.0461 15 H 0.6347 -1.5238 1.2973 H 1 LIG1 0.0271 16 H 0.0671 -0.1324 2.1906 H 1 LIG1 0.0271 17 H 2.5060 -0.2897 2.4572 H 1 LIG1 0.0301 18 H -0.9037 -0.1545 -0.0982 H 1 LIG1 0.0301 19 H 1.5901 1.9961 2.3045 H 1 LIG1 0.0271 20 H 3.1700 1.9426 1.6569 H 1 LIG1 0.0271 21 H -0.5745 2.1721 -0.5062 H 1 LIG1 0.0271 22 H -0.3064 1.9960 1.1563 H 1 LIG1 0.0271 23 H 1.2169 2.1332 -0.8731 H 1 LIG1 0.0301 24 H 0.8776 -1.3745 -1.2676 H 1 LIG1 0.0274 25 H 0.5984 0.1371 -2.0832 H 1 LIG1 0.0274 26 H 4.0302 -0.2902 0.5417 H 1 LIG1 0.0274 27 H 2.8944 -1.6051 0.3777 H 1 LIG1 0.0274 28 H 2.7659 2.1040 -1.8355 H 1 LIG1 0.0274 29 H 3.7036 1.8288 -0.4705 H 1 LIG1 0.0274 30 H 3.5887 -0.2409 -4.1597 H 1 LIG1 0.1185 31 H 2.9699 1.0596 -3.4177 H 1 LIG1 0.1185 32 H 4.1033 -2.2839 -3.1329 H 1 LIG1 0.0245 33 H 3.9234 -2.4652 -1.4067 H 1 LIG1 0.0245 34 H 2.4980 -2.4526 -2.4444 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.2507 4.3569 -0.7776 C.3 1 LIG1 -0.0473 2 C -0.2934 3.2749 -1.3413 C.3 1 LIG1 -0.0400 3 C -0.8163 5.0137 0.5924 C.3 1 LIG1 -0.0400 4 C -0.1695 2.1168 -0.3453 C.3 1 LIG1 -0.0473 5 C -0.8517 3.6979 1.4622 C.3 1 LIG1 -0.0473 6 C 0.2608 2.7184 0.9963 C.3 1 LIG1 -0.0400 7 C 0.5353 5.6553 0.0871 C.3 1 LIG1 -0.0431 8 C 1.5909 4.5539 -0.2782 C.3 1 LIG1 -0.0136 9 C 1.0937 3.8848 -1.5824 C.3 1 LIG1 -0.0431 10 C 1.6308 3.4382 0.8251 C.3 1 LIG1 -0.0431 11 C 3.0214 5.1394 -0.5063 C.3 1 LIG1 0.0077 12 N 3.0074 6.1924 -1.5078 N.3 1 LIG1 -0.3270 13 C 3.7259 5.6999 0.7443 C.3 1 LIG1 -0.0494 14 H 3.6526 4.3430 -0.9026 H 1 LIG1 0.0461 15 H -1.3904 5.1320 -1.5328 H 1 LIG1 0.0271 16 H -2.2487 3.9266 -0.6798 H 1 LIG1 0.0271 17 H -0.6856 2.8934 -2.2847 H 1 LIG1 0.0301 18 H -0.1029 5.0775 1.4002 H 1 LIG1 0.0301 19 H 0.5556 1.3795 -0.6924 H 1 LIG1 0.0271 20 H -1.1215 1.5938 -0.2454 H 1 LIG1 0.0271 21 H -0.7847 3.8348 2.5537 H 1 LIG1 0.0271 22 H -1.8249 3.2114 1.3732 H 1 LIG1 0.0271 23 H 0.3593 1.9154 1.7275 H 1 LIG1 0.0301 24 H 0.3385 6.2726 -0.7912 H 1 LIG1 0.0274 25 H 0.9758 6.4049 0.7618 H 1 LIG1 0.0274 26 H 1.7928 3.1163 -1.9158 H 1 LIG1 0.0274 27 H 1.0280 4.6087 -2.3953 H 1 LIG1 0.0274 28 H 2.3947 2.7009 0.5746 H 1 LIG1 0.0274 29 H 1.9225 3.8594 1.7871 H 1 LIG1 0.0274 30 H 2.5745 5.8484 -2.3529 H 1 LIG1 0.1185 31 H 2.4330 6.9576 -1.1849 H 1 LIG1 0.1185 32 H 4.7080 6.0989 0.4877 H 1 LIG1 0.0245 33 H 3.1634 6.5061 1.2140 H 1 LIG1 0.0245 34 H 3.8934 4.9274 1.4938 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE RIMANTADINE 34 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6595 -0.3817 1.2990 C.3 1 LIG1 -0.0473 2 C 2.1372 0.0003 1.5233 C.3 1 LIG1 -0.0400 3 C 0.1758 0.2264 -0.0336 C.3 1 LIG1 -0.0400 4 C 2.2733 1.5340 1.5874 C.3 1 LIG1 -0.0473 5 C 0.3086 1.7624 0.0211 C.3 1 LIG1 -0.0473 6 C 1.7869 2.1365 0.2550 C.3 1 LIG1 -0.0400 7 C 1.0267 -0.3298 -1.1966 C.3 1 LIG1 -0.0431 8 C 2.5262 0.0380 -1.0019 C.3 1 LIG1 -0.0136 9 C 2.9927 -0.5494 0.3616 C.3 1 LIG1 -0.0431 10 C 2.6460 1.5879 -0.9032 C.3 1 LIG1 -0.0431 11 C 3.4308 -0.4950 -2.1588 C.3 1 LIG1 0.0077 12 N 3.0456 0.0795 -3.4371 N.3 1 LIG1 -0.3270 13 C 3.4637 -2.0250 -2.3380 C.3 1 LIG1 -0.0494 14 H 4.4525 -0.1654 -1.9660 H 1 LIG1 0.0461 15 H 0.5469 -1.4665 1.2828 H 1 LIG1 0.0271 16 H 0.0456 -0.0203 2.1250 H 1 LIG1 0.0271 17 H 2.4831 -0.4318 2.4628 H 1 LIG1 0.0301 18 H -0.8696 -0.0397 -0.1929 H 1 LIG1 0.0301 19 H 1.6905 1.9322 2.4190 H 1 LIG1 0.0271 20 H 3.3106 1.8149 1.7742 H 1 LIG1 0.0271 21 H -0.0521 2.2065 -0.9075 H 1 LIG1 0.0271 22 H -0.3147 2.1676 0.8192 H 1 LIG1 0.0271 23 H 1.8830 3.2220 0.2938 H 1 LIG1 0.0301 24 H 0.8983 -1.4109 -1.2478 H 1 LIG1 0.0274 25 H 0.6529 0.0665 -2.1413 H 1 LIG1 0.0274 26 H 4.0447 -0.3171 0.5334 H 1 LIG1 0.0274 27 H 2.9158 -1.6363 0.3626 H 1 LIG1 0.0274 28 H 2.3251 2.0625 -1.8309 H 1 LIG1 0.0274 29 H 3.6879 1.8774 -0.7591 H 1 LIG1 0.0274 30 H 3.6972 -0.2096 -4.1526 H 1 LIG1 0.1185 31 H 3.0988 1.0868 -3.3871 H 1 LIG1 0.1185 32 H 4.1179 -2.3046 -3.1646 H 1 LIG1 0.0245 33 H 3.8505 -2.5304 -1.4542 H 1 LIG1 0.0245 34 H 2.4773 -2.4343 -2.5554 H 1 LIG1 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 9 1 7 2 17 1 8 3 5 1 9 3 7 1 10 3 18 1 11 4 6 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 10 1 18 6 23 1 19 7 24 1 20 7 25 1 21 7 8 1 22 8 10 1 23 8 9 1 24 8 11 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 13 1 31 11 14 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 @MOLECULE AMLODIPINE 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -4.2042 -2.0670 -4.0774 Cl 1 LIG1 -0.0832 2 O -0.0210 1.6227 0.3042 O.3 1 LIG1 -0.3727 3 O -1.3631 -0.7156 -3.1684 O.3 1 LIG1 -0.4616 4 O -5.2110 -3.5574 0.8759 O.3 1 LIG1 -0.4646 5 O 0.4087 -0.4638 -1.7792 O.2 1 LIG1 -0.2452 6 O -5.6944 -2.7461 -1.1832 O.2 1 LIG1 -0.2452 7 N -2.4461 -0.4465 1.4520 N.pl3 1 LIG1 -0.3187 8 N 2.6047 4.2460 0.2533 N.3 1 LIG1 -0.3279 9 C -3.1992 -1.2461 -1.1877 C.3 1 LIG1 0.0521 10 C -1.8190 -0.6452 -0.8439 C.2 1 LIG1 0.0677 11 C -3.9341 -1.7116 0.0826 C.2 1 LIG1 0.0652 12 C -1.5274 -0.2667 0.4292 C.2 1 LIG1 0.0448 13 C -3.5404 -1.2846 1.3119 C.2 1 LIG1 0.0157 14 C -4.0596 -0.2608 -1.9932 C.ar 1 LIG1 -0.0168 15 C -0.2258 0.3597 0.9162 C.3 1 LIG1 0.0861 16 C -0.8062 -0.5833 -1.9465 C.2 1 LIG1 0.3376 17 C -4.2010 -1.6071 2.6459 C.3 1 LIG1 -0.0260 18 C -5.0310 -2.7003 -0.1461 C.2 1 LIG1 0.3373 19 C -4.5450 -0.5625 -3.2938 C.ar 1 LIG1 0.0450 20 C -4.3794 0.9908 -1.4180 C.ar 1 LIG1 -0.0563 21 C -5.3298 0.3800 -3.9881 C.ar 1 LIG1 -0.0431 22 C -5.1636 1.9270 -2.1169 C.ar 1 LIG1 -0.0614 23 C -5.6397 1.6217 -3.4039 C.ar 1 LIG1 -0.0604 24 C 1.2183 2.2109 0.6585 C.3 1 LIG1 0.0604 25 C -0.5665 -0.7295 -4.3450 C.3 1 LIG1 0.0900 26 C 1.3469 3.5549 -0.0652 C.3 1 LIG1 0.0167 27 C -6.2113 -4.5586 0.7930 C.3 1 LIG1 0.0820 28 C -0.0795 -2.1514 -4.6506 C.3 1 LIG1 -0.0306 29 H -3.0008 -2.1510 -1.7616 H 1 LIG1 0.0452 30 H -2.1894 -0.1460 2.3815 H 1 LIG1 0.1516 31 H 0.6050 -0.3191 0.7202 H 1 LIG1 0.0623 32 H -0.2551 0.4956 1.9991 H 1 LIG1 0.0623 33 H -5.2804 -1.4637 2.5866 H 1 LIG1 0.0290 34 H -3.9973 -2.6372 2.9390 H 1 LIG1 0.0290 35 H -3.8312 -0.9620 3.4441 H 1 LIG1 0.0290 36 H -4.0209 1.2397 -0.4299 H 1 LIG1 0.0621 37 H -5.6975 0.1488 -4.9770 H 1 LIG1 0.0632 38 H -5.3993 2.8791 -1.6647 H 1 LIG1 0.0618 39 H -6.2419 2.3383 -3.9428 H 1 LIG1 0.0618 40 H 1.2677 2.3563 1.7389 H 1 LIG1 0.0572 41 H 2.0401 1.5519 0.3731 H 1 LIG1 0.0572 42 H -1.1805 -0.3714 -5.1715 H 1 LIG1 0.0695 43 H 0.2742 -0.0394 -4.2604 H 1 LIG1 0.0695 44 H 1.2794 3.3923 -1.1413 H 1 LIG1 0.0444 45 H 0.5018 4.1897 0.2027 H 1 LIG1 0.0444 46 H -6.2149 -5.1544 1.7057 H 1 LIG1 0.0661 47 H -7.1993 -4.1122 0.6739 H 1 LIG1 0.0661 48 H -6.0247 -5.2263 -0.0489 H 1 LIG1 0.0661 49 H 0.4976 -2.1719 -5.5749 H 1 LIG1 0.0262 50 H 0.5575 -2.5331 -3.8524 H 1 LIG1 0.0262 51 H -0.9206 -2.8355 -4.7662 H 1 LIG1 0.0262 52 H 2.6453 5.1477 -0.2199 H 1 LIG1 0.1183 53 H 2.6662 4.4322 1.2533 H 1 LIG1 0.1183 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 7 30 1 13 8 26 1 14 8 52 1 15 8 53 1 16 9 10 1 17 9 11 1 18 9 14 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 13 2 23 11 18 1 24 12 15 1 25 13 17 1 26 14 19 ar 27 14 20 ar 28 15 31 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 23 ar 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 24 41 1 44 25 28 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE AMLODIPINE 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2586 -2.2268 -1.8295 Cl 1 LIG1 -0.0832 2 O 0.4981 0.4612 0.1417 O.3 1 LIG1 -0.3727 3 O -1.2198 1.7178 -1.7909 O.3 1 LIG1 -0.4616 4 O -5.4108 -3.2243 0.8154 O.3 1 LIG1 -0.4646 5 O -3.3539 2.5149 -1.7169 O.2 1 LIG1 -0.2452 6 O -6.6185 -1.3963 0.2103 O.2 1 LIG1 -0.2452 7 N -2.1434 -0.6535 1.5800 N.pl3 1 LIG1 -0.3187 8 N 4.0844 1.0907 -0.5739 N.3 1 LIG1 -0.3279 9 C -4.0901 -0.0558 -0.4549 C.3 1 LIG1 0.0521 10 C -2.7442 0.6740 -0.3130 C.2 1 LIG1 0.0677 11 C -4.2677 -1.1570 0.6051 C.2 1 LIG1 0.0652 12 C -1.8580 0.3456 0.6619 C.2 1 LIG1 0.0448 13 C -3.3158 -1.3931 1.5456 C.2 1 LIG1 0.0157 14 C -4.4091 -0.5024 -1.8911 C.ar 1 LIG1 -0.0168 15 C -0.5267 1.0334 0.9368 C.3 1 LIG1 0.0861 16 C -2.4853 1.7340 -1.3243 C.2 1 LIG1 0.3376 17 C -3.3978 -2.4109 2.6757 C.3 1 LIG1 -0.0260 18 C -5.5472 -1.9166 0.5278 C.2 1 LIG1 0.3373 19 C -3.6255 -1.4713 -2.5717 C.ar 1 LIG1 0.0450 20 C -5.5123 0.0778 -2.5580 C.ar 1 LIG1 -0.0563 21 C -3.9526 -1.8400 -3.8919 C.ar 1 LIG1 -0.0431 22 C -5.8336 -0.2952 -3.8762 C.ar 1 LIG1 -0.0614 23 C -5.0530 -1.2550 -4.5446 C.ar 1 LIG1 -0.0604 24 C 1.7387 1.1317 0.2759 C.3 1 LIG1 0.0604 25 C -0.8165 2.5902 -2.8364 C.3 1 LIG1 0.0900 26 C 2.7630 0.4498 -0.6362 C.3 1 LIG1 0.0167 27 C -6.5396 -4.0795 0.7631 C.3 1 LIG1 0.0820 28 C -1.1525 1.9828 -4.2049 C.3 1 LIG1 -0.0306 29 H -4.8327 0.6979 -0.1868 H 1 LIG1 0.0452 30 H -1.4661 -0.8526 2.3022 H 1 LIG1 0.1516 31 H -0.2623 0.9198 1.9899 H 1 LIG1 0.0623 32 H -0.6159 2.1064 0.7602 H 1 LIG1 0.0623 33 H -3.2969 -3.4247 2.2876 H 1 LIG1 0.0290 34 H -2.6052 -2.2623 3.4103 H 1 LIG1 0.0290 35 H -4.3494 -2.3293 3.2018 H 1 LIG1 0.0290 36 H -6.1206 0.8179 -2.0590 H 1 LIG1 0.0621 37 H -3.3548 -2.5765 -4.4084 H 1 LIG1 0.0632 38 H -6.6789 0.1563 -4.3743 H 1 LIG1 0.0618 39 H -5.2976 -1.5423 -5.5566 H 1 LIG1 0.0618 40 H 1.6278 2.1806 -0.0044 H 1 LIG1 0.0572 41 H 2.0731 1.0974 1.3141 H 1 LIG1 0.0572 42 H -1.2739 3.5743 -2.7244 H 1 LIG1 0.0695 43 H 0.2609 2.7364 -2.7577 H 1 LIG1 0.0695 44 H 2.8508 -0.6009 -0.3586 H 1 LIG1 0.0444 45 H 2.3956 0.4661 -1.6628 H 1 LIG1 0.0444 46 H -6.2461 -5.0963 1.0240 H 1 LIG1 0.0661 47 H -7.3064 -3.7550 1.4677 H 1 LIG1 0.0661 48 H -6.9692 -4.0955 -0.2393 H 1 LIG1 0.0661 49 H -0.8096 2.6315 -5.0107 H 1 LIG1 0.0262 50 H -0.6728 1.0117 -4.3297 H 1 LIG1 0.0262 51 H -2.2273 1.8431 -4.3252 H 1 LIG1 0.0262 52 H 4.7326 0.6333 -1.2137 H 1 LIG1 0.1183 53 H 4.0217 2.0663 -0.8617 H 1 LIG1 0.1183 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 7 30 1 13 8 26 1 14 8 52 1 15 8 53 1 16 9 10 1 17 9 11 1 18 9 14 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 13 2 23 11 18 1 24 12 15 1 25 13 17 1 26 14 19 ar 27 14 20 ar 28 15 31 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 19 21 ar 34 20 22 ar 35 20 36 1 36 21 23 ar 37 21 37 1 38 22 23 ar 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 24 41 1 44 25 28 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE MIDODRINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2020 1.5733 0.2662 C.ar 1 LIG1 0.0274 2 C -3.8265 2.4793 2.0963 C.2 1 LIG1 0.2268 3 C 0.0304 0.1675 0.2377 C.ar 1 LIG1 0.1260 4 C 1.4982 2.1282 0.1483 C.ar 1 LIG1 -0.0108 5 N -2.6907 3.1925 2.1487 N.am 1 LIG1 -0.3115 6 C -1.0158 2.4779 0.4525 C.3 1 LIG1 0.0991 7 O -3.8554 1.2703 1.8690 O.2 1 LIG1 -0.2744 8 C -1.3485 2.6558 1.9479 C.3 1 LIG1 0.0419 9 C 1.1688 -0.6590 0.0713 C.ar 1 LIG1 -0.0161 10 C 2.6336 1.2986 -0.0169 C.ar 1 LIG1 0.1207 11 C 2.4508 -0.0955 -0.0560 C.ar 1 LIG1 -0.0165 12 H -1.8583 2.0207 -0.0677 H 1 LIG1 0.0660 13 N -5.0792 4.1343 3.4760 N.3 1 LIG1 -0.3225 14 O -1.2504 -0.3260 0.3827 O.3 1 LIG1 -0.4947 15 O -0.8407 3.7594 -0.1243 O.3 1 LIG1 -0.3855 16 C -5.1319 3.2466 2.3152 C.3 1 LIG1 0.0707 17 O 3.9252 1.7639 -0.1424 O.3 1 LIG1 -0.4951 18 C -1.4391 -1.7331 0.3902 C.3 1 LIG1 0.0788 19 C 4.1384 3.1675 -0.1131 C.3 1 LIG1 0.0788 20 H 1.6102 3.2000 0.1894 H 1 LIG1 0.0659 21 H -2.7708 4.1802 2.3437 H 1 LIG1 0.1488 22 H -1.2867 1.6935 2.4597 H 1 LIG1 0.0491 23 H -0.6179 3.3024 2.4351 H 1 LIG1 0.0491 24 H 1.0874 -1.7346 0.0402 H 1 LIG1 0.0655 25 H 3.3064 -0.7428 -0.1813 H 1 LIG1 0.0655 26 H -5.9355 4.6601 3.5794 H 1 LIG1 0.1186 27 H -4.9641 3.6123 4.3333 H 1 LIG1 0.1186 28 H -0.1586 4.2109 0.3477 H 1 LIG1 0.2103 29 H -5.3460 3.8357 1.4230 H 1 LIG1 0.0518 30 H -5.9559 2.5429 2.4403 H 1 LIG1 0.0518 31 H -2.4982 -1.9511 0.5273 H 1 LIG1 0.0660 32 H -1.1298 -2.1821 -0.5544 H 1 LIG1 0.0660 33 H -0.8972 -2.2042 1.2113 H 1 LIG1 0.0660 34 H 5.2027 3.3719 -0.2289 H 1 LIG1 0.0660 35 H 3.6163 3.6676 -0.9300 H 1 LIG1 0.0660 36 H 3.8218 3.5992 0.8373 H 1 LIG1 0.0660 @BOND 1 1 3 ar 2 1 4 ar 3 1 6 1 4 2 5 am 5 2 7 2 6 2 16 1 7 3 9 ar 8 3 14 1 9 4 10 ar 10 4 20 1 11 5 8 1 12 5 21 1 13 6 8 1 14 6 15 1 15 6 12 1 16 8 22 1 17 8 23 1 18 9 11 ar 19 9 24 1 20 10 11 ar 21 10 17 1 22 11 25 1 23 13 16 1 24 13 26 1 25 13 27 1 26 14 18 1 27 15 28 1 28 16 29 1 29 16 30 1 30 17 19 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE MIDODRINE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1629 1.4195 0.2576 C.ar 1 LIG1 0.0274 2 C -4.0556 2.9843 1.9815 C.2 1 LIG1 0.2268 3 C 0.1621 0.0065 0.1298 C.ar 1 LIG1 0.1260 4 C 1.3845 2.1290 0.2391 C.ar 1 LIG1 -0.0108 5 N -2.7277 2.9704 2.1747 N.am 1 LIG1 -0.3115 6 C -1.1351 2.2076 0.4248 C.3 1 LIG1 0.0991 7 O -4.6720 2.0686 1.4383 O.2 1 LIG1 -0.2744 8 C -1.8251 1.8977 1.7702 C.3 1 LIG1 0.0419 9 C 1.4011 -0.6647 -0.0200 C.ar 1 LIG1 -0.0161 10 C 2.6195 1.4538 0.0897 C.ar 1 LIG1 0.1207 11 C 2.6100 0.0535 -0.0397 C.ar 1 LIG1 -0.0165 12 H -0.8954 3.2714 0.3902 H 1 LIG1 0.0660 13 N -4.3969 4.6623 3.7956 N.3 1 LIG1 -0.3225 14 O -1.0514 -0.6503 0.1602 O.3 1 LIG1 -0.4947 15 O -2.0357 1.9557 -0.6360 O.3 1 LIG1 -0.3855 16 C -4.8070 4.2285 2.4604 C.3 1 LIG1 0.0707 17 O 3.8486 2.0774 0.0618 O.3 1 LIG1 -0.4951 18 C -1.0634 -2.0646 0.0349 C.3 1 LIG1 0.0788 19 C 3.8859 3.4911 0.1909 C.3 1 LIG1 0.0788 20 H 1.3550 3.2029 0.3423 H 1 LIG1 0.0659 21 H -2.3209 3.7670 2.6437 H 1 LIG1 0.1488 22 H -2.3236 0.9271 1.7603 H 1 LIG1 0.0491 23 H -1.0680 1.8392 2.5530 H 1 LIG1 0.0491 24 H 1.4550 -1.7376 -0.1217 H 1 LIG1 0.0655 25 H 3.5430 -0.4785 -0.1545 H 1 LIG1 0.0655 26 H -4.8777 5.5057 4.0747 H 1 LIG1 0.1186 27 H -4.6212 3.9666 4.4930 H 1 LIG1 0.1186 28 H -1.6218 2.2073 -1.4470 H 1 LIG1 0.2103 29 H -4.6313 5.0378 1.7512 H 1 LIG1 0.0518 30 H -5.8798 4.0315 2.4625 H 1 LIG1 0.0518 31 H -2.0931 -2.4191 0.0789 H 1 LIG1 0.0660 32 H -0.6461 -2.3842 -0.9209 H 1 LIG1 0.0660 33 H -0.5160 -2.5421 0.8486 H 1 LIG1 0.0660 34 H 4.9214 3.8286 0.1497 H 1 LIG1 0.0660 35 H 3.3475 3.9802 -0.6220 H 1 LIG1 0.0660 36 H 3.4716 3.8155 1.1465 H 1 LIG1 0.0660 @BOND 1 1 3 ar 2 1 4 ar 3 1 6 1 4 2 5 am 5 2 7 2 6 2 16 1 7 3 9 ar 8 3 14 1 9 4 10 ar 10 4 20 1 11 5 8 1 12 5 21 1 13 6 8 1 14 6 15 1 15 6 12 1 16 8 22 1 17 8 23 1 18 9 11 ar 19 9 24 1 20 10 11 ar 21 10 17 1 22 11 25 1 23 13 16 1 24 13 26 1 25 13 27 1 26 14 18 1 27 15 28 1 28 16 29 1 29 16 30 1 30 17 19 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 @MOLECULE FELODIPINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.5349 3.4893 2.0421 Cl 1 LIG1 -0.0817 2 CL -3.5230 3.1324 5.0026 Cl 1 LIG1 -0.0820 3 O 1.4817 0.5400 0.1361 O.3 1 LIG1 -0.4616 4 O -5.6507 0.4361 -0.8277 O.3 1 LIG1 -0.4646 5 O 0.2535 1.4644 1.7977 O.2 1 LIG1 -0.2452 6 O -4.5336 2.3682 -0.4168 O.2 1 LIG1 -0.2452 7 N -1.9144 -1.4988 -1.2692 N.pl3 1 LIG1 -0.3207 8 C -2.1994 0.8318 0.3803 C.3 1 LIG1 0.0520 9 C -0.8605 0.1041 0.1564 C.2 1 LIG1 0.0652 10 C -3.2890 0.3258 -0.5799 C.2 1 LIG1 0.0652 11 C -2.6722 0.7469 1.8388 C.ar 1 LIG1 -0.0154 12 C -0.7883 -1.0035 -0.6305 C.2 1 LIG1 0.0157 13 C -3.1056 -0.7936 -1.3279 C.2 1 LIG1 0.0157 14 C 0.3260 0.7613 0.7884 C.2 1 LIG1 0.3375 15 C 0.4482 -1.8498 -0.9071 C.3 1 LIG1 -0.0260 16 C -4.0856 -1.3871 -2.3315 C.3 1 LIG1 -0.0260 17 C -4.5321 1.1506 -0.6060 C.2 1 LIG1 0.3373 18 C -2.8522 1.8987 2.6515 C.ar 1 LIG1 0.0633 19 C -2.9394 -0.5295 2.3839 C.ar 1 LIG1 -0.0562 20 C -3.2943 1.7526 3.9871 C.ar 1 LIG1 0.0595 21 C -3.3787 -0.6677 3.7121 C.ar 1 LIG1 -0.0600 22 C -3.5562 0.4734 4.5127 C.ar 1 LIG1 -0.0420 23 C 2.6914 1.1041 0.6154 C.3 1 LIG1 0.0900 24 C -6.9097 1.0863 -0.8598 C.3 1 LIG1 0.0820 25 C 3.8450 0.6528 -0.2834 C.3 1 LIG1 -0.0306 26 H -2.0092 1.8656 0.0955 H 1 LIG1 0.0452 27 H -1.8138 -2.3206 -1.8477 H 1 LIG1 0.1516 28 H 1.1335 -1.3267 -1.5745 H 1 LIG1 0.0290 29 H 0.9701 -2.0860 0.0208 H 1 LIG1 0.0290 30 H 0.1901 -2.7966 -1.3835 H 1 LIG1 0.0290 31 H -3.6211 -2.1675 -2.9358 H 1 LIG1 0.0290 32 H -4.9369 -1.8354 -1.8189 H 1 LIG1 0.0290 33 H -4.4504 -0.6201 -3.0155 H 1 LIG1 0.0290 34 H -2.8075 -1.4140 1.7776 H 1 LIG1 0.0621 35 H -3.5796 -1.6491 4.1162 H 1 LIG1 0.0618 36 H -3.8936 0.3669 5.5332 H 1 LIG1 0.0633 37 H 2.6182 2.1925 0.6162 H 1 LIG1 0.0695 38 H 2.8702 0.7833 1.6426 H 1 LIG1 0.0695 39 H -7.6977 0.3579 -1.0506 H 1 LIG1 0.0661 40 H -7.1200 1.5740 0.0929 H 1 LIG1 0.0661 41 H -6.9402 1.8361 -1.6513 H 1 LIG1 0.0661 42 H 4.7912 1.0701 0.0611 H 1 LIG1 0.0262 43 H 3.9387 -0.4335 -0.2846 H 1 LIG1 0.0262 44 H 3.6905 0.9782 -1.3125 H 1 LIG1 0.0262 @BOND 1 1 18 1 2 2 20 1 3 3 14 1 4 3 23 1 5 4 17 1 6 4 24 1 7 5 14 2 8 6 17 2 9 7 12 1 10 7 13 1 11 7 27 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 26 1 16 9 12 2 17 9 14 1 18 10 13 2 19 10 17 1 20 11 18 ar 21 11 19 ar 22 12 15 1 23 13 16 1 24 15 28 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 18 20 ar 31 19 21 ar 32 19 34 1 33 20 22 ar 34 21 22 ar 35 21 35 1 36 22 36 1 37 23 25 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE FELODIPINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.2282 0.9344 3.9824 Cl 1 LIG1 -0.0817 2 CL -3.5879 3.7517 4.2695 Cl 1 LIG1 -0.0820 3 O 1.4180 0.0424 0.1909 O.3 1 LIG1 -0.4616 4 O -5.4751 -1.8651 1.0015 O.3 1 LIG1 -0.4646 5 O 0.1860 1.3691 1.5498 O.2 1 LIG1 -0.2452 6 O -4.0997 -1.5879 2.7851 O.2 1 LIG1 -0.2452 7 N -2.0956 -1.5064 -1.5182 N.pl3 1 LIG1 -0.3207 8 C -2.1642 -0.2650 1.0680 C.3 1 LIG1 0.0520 9 C -0.9516 -0.1959 0.1208 C.2 1 LIG1 0.0652 10 C -3.2093 -1.2825 0.5803 C.2 1 LIG1 0.0652 11 C -2.8049 1.1117 1.2960 C.ar 1 LIG1 -0.0154 12 C -0.9806 -0.7975 -1.0993 C.2 1 LIG1 0.0157 13 C -3.1358 -1.8289 -0.6615 C.2 1 LIG1 0.0157 14 C 0.2508 0.4913 0.6874 C.2 1 LIG1 0.3375 15 C 0.1175 -0.7770 -2.1553 C.3 1 LIG1 -0.0260 16 C -4.0835 -2.8613 -1.2581 C.3 1 LIG1 -0.0260 17 C -4.2836 -1.5974 1.5666 C.2 1 LIG1 0.3373 18 C -2.8769 1.7174 2.5795 C.ar 1 LIG1 0.0633 19 C -3.3441 1.7933 0.1814 C.ar 1 LIG1 -0.0562 20 C -3.4842 2.9867 2.7231 C.ar 1 LIG1 0.0595 21 C -3.9465 3.0547 0.3309 C.ar 1 LIG1 -0.0600 22 C -4.0164 3.6504 1.6017 C.ar 1 LIG1 -0.0420 23 C 2.6444 0.5967 0.6382 C.3 1 LIG1 0.0900 24 C -6.5940 -2.1630 1.8191 C.3 1 LIG1 0.0820 25 C 3.7980 -0.0609 -0.1228 C.3 1 LIG1 -0.0306 26 H -1.7707 -0.6671 2.0004 H 1 LIG1 0.0452 27 H -2.0717 -1.9410 -2.4295 H 1 LIG1 0.1516 28 H 0.9520 -1.4125 -1.8580 H 1 LIG1 0.0290 29 H -0.2424 -1.1426 -3.1180 H 1 LIG1 0.0290 30 H 0.4846 0.2380 -2.3113 H 1 LIG1 0.0290 31 H -3.6934 -3.2773 -2.1880 H 1 LIG1 0.0290 32 H -4.2339 -3.6922 -0.5682 H 1 LIG1 0.0290 33 H -5.0506 -2.4110 -1.4831 H 1 LIG1 0.0290 34 H -3.2970 1.3448 -0.8005 H 1 LIG1 0.0621 35 H -4.3549 3.5646 -0.5293 H 1 LIG1 0.0618 36 H -4.4792 4.6196 1.7162 H 1 LIG1 0.0633 37 H 2.6499 1.6741 0.4676 H 1 LIG1 0.0695 38 H 2.7573 0.4304 1.7103 H 1 LIG1 0.0695 39 H -7.4677 -2.3530 1.1958 H 1 LIG1 0.0661 40 H -6.4080 -3.0510 2.4244 H 1 LIG1 0.0661 41 H -6.8239 -1.3285 2.4827 H 1 LIG1 0.0661 42 H 4.7566 0.3463 0.1987 H 1 LIG1 0.0262 43 H 3.8173 -1.1374 0.0483 H 1 LIG1 0.0262 44 H 3.7056 0.1076 -1.1961 H 1 LIG1 0.0262 @BOND 1 1 18 1 2 2 20 1 3 3 14 1 4 3 23 1 5 4 17 1 6 4 24 1 7 5 14 2 8 6 17 2 9 7 12 1 10 7 13 1 11 7 27 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 26 1 16 9 12 2 17 9 14 1 18 10 13 2 19 10 17 1 20 11 18 ar 21 11 19 ar 22 12 15 1 23 13 16 1 24 15 28 1 25 15 29 1 26 15 30 1 27 16 31 1 28 16 32 1 29 16 33 1 30 18 20 ar 31 19 21 ar 32 19 34 1 33 20 22 ar 34 21 22 ar 35 21 35 1 36 22 36 1 37 23 25 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE LEVOCETIRIZINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.5816 1.0229 -0.0992 C.3 1 LIG1 0.0610 2 N -1.4374 0.9277 -1.3025 N.3 1 LIG1 -0.2891 3 C -0.9322 2.2038 0.8042 C.ar 1 LIG1 -0.0258 4 C -0.5734 -0.2507 0.7441 C.ar 1 LIG1 -0.0259 5 C 0.0980 3.0310 1.3013 C.ar 1 LIG1 -0.0554 6 C -0.2059 4.1193 2.1421 C.ar 1 LIG1 -0.0431 7 C -1.5428 4.3864 2.4945 C.ar 1 LIG1 0.0410 8 C -2.5756 3.5633 2.0061 C.ar 1 LIG1 -0.0431 9 C -2.2716 2.4751 1.1657 C.ar 1 LIG1 -0.0554 10 C 0.6541 -0.7718 1.2075 C.ar 1 LIG1 -0.0568 11 C 0.6802 -1.9406 1.9930 C.ar 1 LIG1 -0.0614 12 C -0.5217 -2.5952 2.3231 C.ar 1 LIG1 -0.0617 13 C -1.7502 -2.0795 1.8685 C.ar 1 LIG1 -0.0614 14 C -1.7766 -0.9108 1.0834 C.ar 1 LIG1 -0.0568 15 CL -1.9147 5.7199 3.5242 Cl 1 LIG1 -0.0835 16 C -1.0952 -0.1965 -2.1873 C.3 1 LIG1 0.0126 17 C 0.2427 0.0084 -2.9285 C.3 1 LIG1 0.0118 18 N 0.2297 1.2267 -3.7392 N.3 1 LIG1 -0.2977 19 C -0.0990 2.3634 -2.8742 C.3 1 LIG1 0.0118 20 C -1.4339 2.1433 -2.1308 C.3 1 LIG1 0.0126 21 C 1.5014 1.4022 -4.4391 C.3 1 LIG1 0.0225 22 C 1.5164 2.5227 -5.4896 C.3 1 LIG1 0.0611 23 O 2.7594 2.4865 -6.1698 O.3 1 LIG1 -0.3674 24 C 2.8617 3.4813 -7.1764 C.3 1 LIG1 0.1443 25 C 4.2234 3.3580 -7.8553 C.2 1 LIG1 0.3308 26 O 4.3886 2.1345 -8.4351 O.3 1 LIG1 -0.4790 27 O 5.0507 4.2664 -7.8767 O.2 1 LIG1 -0.2484 28 H 0.4466 1.1812 -0.4230 H 1 LIG1 0.0562 29 H 1.1274 2.8335 1.0398 H 1 LIG1 0.0621 30 H 0.5882 4.7481 2.5171 H 1 LIG1 0.0632 31 H -3.6018 3.7652 2.2756 H 1 LIG1 0.0632 32 H -3.0713 1.8506 0.7957 H 1 LIG1 0.0621 33 H 1.5820 -0.2761 0.9626 H 1 LIG1 0.0621 34 H 1.6230 -2.3345 2.3432 H 1 LIG1 0.0618 35 H -0.5014 -3.4914 2.9257 H 1 LIG1 0.0618 36 H -2.6731 -2.5801 2.1220 H 1 LIG1 0.0618 37 H -2.7242 -0.5241 0.7386 H 1 LIG1 0.0621 38 H -1.0723 -1.1349 -1.6343 H 1 LIG1 0.0439 39 H -1.8879 -0.3184 -2.9267 H 1 LIG1 0.0439 40 H 1.0691 0.0359 -2.2172 H 1 LIG1 0.0439 41 H 0.4239 -0.8542 -3.5708 H 1 LIG1 0.0439 42 H 0.7070 2.5428 -2.1616 H 1 LIG1 0.0439 43 H -0.1883 3.2713 -3.4697 H 1 LIG1 0.0439 44 H -2.2344 2.0701 -2.8682 H 1 LIG1 0.0439 45 H -1.6744 3.0224 -1.5338 H 1 LIG1 0.0439 46 H 2.3026 1.5687 -3.7175 H 1 LIG1 0.0449 47 H 1.7491 0.4717 -4.9519 H 1 LIG1 0.0449 48 H 0.6993 2.3816 -6.1989 H 1 LIG1 0.0573 49 H 1.3873 3.4989 -5.0211 H 1 LIG1 0.0573 50 H 2.0755 3.3573 -7.9227 H 1 LIG1 0.0676 51 H 2.7587 4.4769 -6.7419 H 1 LIG1 0.0676 52 H 5.2289 2.0513 -8.8582 H 1 LIG1 0.2951 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 1 28 1 5 2 16 1 6 2 20 1 7 3 9 ar 8 3 5 ar 9 4 14 ar 10 4 10 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 30 1 15 7 15 1 16 7 8 ar 17 8 9 ar 18 8 31 1 19 9 32 1 20 10 11 ar 21 10 33 1 22 11 12 ar 23 11 34 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 36 1 28 14 37 1 29 16 17 1 30 16 38 1 31 16 39 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 21 1 37 19 20 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE LEVOCETIRIZINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.8387 0.7334 0.2278 C.3 1 LIG1 0.0610 2 N 0.0934 1.1492 -0.8385 N.3 1 LIG1 -0.2891 3 C -1.5748 1.9002 0.8846 C.ar 1 LIG1 -0.0258 4 C -0.1793 -0.1011 1.3249 C.ar 1 LIG1 -0.0259 5 C -0.8821 3.0615 1.2971 C.ar 1 LIG1 -0.0554 6 C -1.5748 4.1235 1.9098 C.ar 1 LIG1 -0.0431 7 C -2.9642 4.0311 2.1186 C.ar 1 LIG1 0.0410 8 C -3.6597 2.8752 1.7149 C.ar 1 LIG1 -0.0431 9 C -2.9670 1.8131 1.1017 C.ar 1 LIG1 -0.0554 10 C -0.8120 -1.2776 1.7816 C.ar 1 LIG1 -0.0568 11 C -0.2233 -2.0534 2.7991 C.ar 1 LIG1 -0.0614 12 C 1.0012 -1.6564 3.3694 C.ar 1 LIG1 -0.0617 13 C 1.6360 -0.4819 2.9229 C.ar 1 LIG1 -0.0614 14 C 1.0474 0.2943 1.9059 C.ar 1 LIG1 -0.0568 15 CL -3.8132 5.3320 2.8694 Cl 1 LIG1 -0.0835 16 C 0.7507 0.0015 -1.4790 C.3 1 LIG1 0.0126 17 C 1.7348 0.4458 -2.5764 C.3 1 LIG1 0.0118 18 N 1.0634 1.2101 -3.6266 N.3 1 LIG1 -0.2977 19 C 0.3992 2.3554 -3.0005 C.3 1 LIG1 0.0118 20 C -0.5812 1.9099 -1.8995 C.3 1 LIG1 0.0126 21 C 2.0094 1.6100 -4.6673 C.3 1 LIG1 0.0225 22 C 1.3728 2.2263 -5.9220 C.3 1 LIG1 0.0611 23 O 2.3902 2.4395 -6.8857 O.3 1 LIG1 -0.3674 24 C 1.8937 2.9992 -8.0913 C.3 1 LIG1 0.1443 25 C 3.0576 3.1994 -9.0585 C.2 1 LIG1 0.3308 26 O 4.0015 4.0391 -8.5443 O.3 1 LIG1 -0.4790 27 O 3.1125 2.6700 -10.1661 O.2 1 LIG1 -0.2484 28 H -1.6001 0.1011 -0.2321 H 1 LIG1 0.0562 29 H 0.1835 3.1423 1.1412 H 1 LIG1 0.0621 30 H -1.0384 5.0083 2.2197 H 1 LIG1 0.0632 31 H -4.7251 2.8011 1.8762 H 1 LIG1 0.0632 32 H -3.5097 0.9295 0.7992 H 1 LIG1 0.0621 33 H -1.7533 -1.5895 1.3533 H 1 LIG1 0.0621 34 H -0.7121 -2.9531 3.1429 H 1 LIG1 0.0618 35 H 1.4523 -2.2514 4.1498 H 1 LIG1 0.0618 36 H 2.5746 -0.1754 3.3607 H 1 LIG1 0.0618 37 H 1.5427 1.1933 1.5700 H 1 LIG1 0.0621 38 H 1.3040 -0.5823 -0.7439 H 1 LIG1 0.0439 39 H 0.0029 -0.6685 -1.9064 H 1 LIG1 0.0439 40 H 2.5341 1.0407 -2.1311 H 1 LIG1 0.0439 41 H 2.2077 -0.4367 -3.0087 H 1 LIG1 0.0439 42 H 1.1406 3.0352 -2.5774 H 1 LIG1 0.0439 43 H -0.1561 2.9230 -3.7463 H 1 LIG1 0.0439 44 H -1.3787 1.3099 -2.3410 H 1 LIG1 0.0439 45 H -1.0566 2.8002 -1.4890 H 1 LIG1 0.0439 46 H 2.7456 2.3016 -4.2549 H 1 LIG1 0.0449 47 H 2.5706 0.7303 -4.9856 H 1 LIG1 0.0449 48 H 0.6130 1.5547 -6.3248 H 1 LIG1 0.0573 49 H 0.8897 3.1755 -5.6885 H 1 LIG1 0.0573 50 H 1.1527 2.3376 -8.5429 H 1 LIG1 0.0676 51 H 1.4145 3.9609 -7.9018 H 1 LIG1 0.0676 52 H 4.7246 4.1684 -9.1379 H 1 LIG1 0.2951 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 1 28 1 5 2 16 1 6 2 20 1 7 3 9 ar 8 3 5 ar 9 4 14 ar 10 4 10 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 30 1 15 7 15 1 16 7 8 ar 17 8 9 ar 18 8 31 1 19 9 32 1 20 10 11 ar 21 10 33 1 22 11 12 ar 23 11 34 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 36 1 28 14 37 1 29 16 17 1 30 16 38 1 31 16 39 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 21 1 37 19 20 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE METIPRANOLOL 49 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4617 0.5952 0.8793 O.3 1 LIG1 -0.4891 2 O -1.9214 -0.4831 2.2964 O.3 1 LIG1 -0.3872 3 O 5.1025 3.7069 0.5813 O.3 1 LIG1 -0.4255 4 O 6.0224 2.5060 -1.1575 O.2 1 LIG1 -0.2507 5 N -2.3761 -2.4779 -0.0398 N.3 1 LIG1 -0.3112 6 C -0.9629 -1.2352 1.5792 C.3 1 LIG1 0.1015 7 C -1.4007 -1.3967 0.1119 C.3 1 LIG1 0.0254 8 C -2.7532 -2.7961 -1.4193 C.3 1 LIG1 0.0021 9 C 0.4048 -0.5458 1.7269 C.3 1 LIG1 0.1166 10 C 1.6244 1.3374 0.8303 C.ar 1 LIG1 0.1242 11 C 1.6583 2.4549 -0.0394 C.ar 1 LIG1 -0.0024 12 C 2.8197 3.2674 -0.1172 C.ar 1 LIG1 -0.0015 13 C 3.9290 1.8264 1.5240 C.ar 1 LIG1 -0.0043 14 C 3.9682 2.9313 0.6437 C.ar 1 LIG1 0.1379 15 C -3.6407 -4.0477 -1.4312 C.3 1 LIG1 -0.0499 16 C -3.4576 -1.6168 -2.1131 C.3 1 LIG1 -0.0499 17 C 2.7670 1.0374 1.6101 C.ar 1 LIG1 -0.0133 18 C 0.4347 2.7839 -0.8879 C.3 1 LIG1 -0.0359 19 C 2.8384 4.4944 -1.0231 C.3 1 LIG1 -0.0359 20 C 5.1328 1.4752 2.3809 C.3 1 LIG1 -0.0361 21 C 6.0535 3.4219 -0.3346 C.2 1 LIG1 0.3092 22 C 7.2331 4.3816 -0.2602 C.3 1 LIG1 0.0336 23 H -0.8936 -2.2145 2.0550 H 1 LIG1 0.0640 24 H -1.7909 -0.4512 -0.2650 H 1 LIG1 0.0450 25 H -0.5222 -1.6313 -0.4906 H 1 LIG1 0.0450 26 H -1.8516 -3.0319 -1.9861 H 1 LIG1 0.0455 27 H 1.1838 -1.2489 1.4275 H 1 LIG1 0.0723 28 H 0.5843 -0.2740 2.7686 H 1 LIG1 0.0723 29 H -2.0342 -3.3143 0.4223 H 1 LIG1 0.1223 30 H 2.7745 0.1981 2.2881 H 1 LIG1 0.0658 31 H -3.9037 -4.3324 -2.4503 H 1 LIG1 0.0245 32 H -3.1310 -4.8975 -0.9760 H 1 LIG1 0.0245 33 H -4.5688 -3.8821 -0.8827 H 1 LIG1 0.0245 34 H -3.7972 -1.8994 -3.1098 H 1 LIG1 0.0245 35 H -4.3303 -1.2878 -1.5479 H 1 LIG1 0.0245 36 H -2.7945 -0.7609 -2.2369 H 1 LIG1 0.0245 37 H -0.1112 3.6195 -0.4497 H 1 LIG1 0.0279 38 H 0.7250 3.0554 -1.9028 H 1 LIG1 0.0279 39 H -0.2535 1.9439 -0.9768 H 1 LIG1 0.0279 40 H 3.6105 5.2085 -0.7385 H 1 LIG1 0.0279 41 H 3.0199 4.1944 -2.0553 H 1 LIG1 0.0279 42 H 1.8912 5.0316 -0.9805 H 1 LIG1 0.0279 43 H -1.6463 -0.4242 3.1983 H 1 LIG1 0.2100 44 H 5.4878 2.3533 2.9210 H 1 LIG1 0.0279 45 H 5.9448 1.1032 1.7559 H 1 LIG1 0.0279 46 H 4.8911 0.7064 3.1153 H 1 LIG1 0.0279 47 H 7.6983 4.3332 0.7244 H 1 LIG1 0.0342 48 H 7.9822 4.1263 -1.0099 H 1 LIG1 0.0342 49 H 6.9002 5.4043 -0.4378 H 1 LIG1 0.0342 @BOND 1 1 9 1 2 1 10 1 3 2 43 1 4 2 6 1 5 3 14 1 6 3 21 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 29 1 11 6 7 1 12 6 9 1 13 6 23 1 14 7 24 1 15 7 25 1 16 8 15 1 17 8 16 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 11 ar 22 10 17 ar 23 11 12 ar 24 11 18 1 25 12 14 ar 26 12 19 1 27 13 14 ar 28 13 17 ar 29 13 20 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 30 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 22 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE METIPRANOLOL 49 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.1898 1.1024 0.6247 O.3 1 LIG1 -0.4891 2 O -2.3801 0.2745 2.4936 O.3 1 LIG1 -0.3872 3 O 5.0341 2.8691 -0.3277 O.3 1 LIG1 -0.4255 4 O 5.2025 4.0339 1.6539 O.2 1 LIG1 -0.2507 5 N -2.6786 -2.5522 0.1963 N.3 1 LIG1 -0.3112 6 C -1.9505 -0.3806 1.3171 C.3 1 LIG1 0.1015 7 C -2.3470 -1.8668 1.4555 C.3 1 LIG1 0.0254 8 C -1.6023 -2.7625 -0.7781 C.3 1 LIG1 0.0021 9 C -0.4275 -0.1579 1.2379 C.3 1 LIG1 0.1166 10 C 1.1124 1.5069 0.4087 C.ar 1 LIG1 0.1242 11 C 1.3201 2.7505 -0.2372 C.ar 1 LIG1 -0.0024 12 C 2.6370 3.2089 -0.5034 C.ar 1 LIG1 -0.0015 13 C 3.5443 1.1928 0.5509 C.ar 1 LIG1 -0.0043 14 C 3.7508 2.4411 -0.0784 C.ar 1 LIG1 0.1379 15 C -1.8571 -4.0769 -1.5283 C.3 1 LIG1 -0.0499 16 C -1.4980 -1.6015 -1.7844 C.3 1 LIG1 -0.0499 17 C 2.2356 0.7362 0.7937 C.ar 1 LIG1 -0.0133 18 C 0.1183 3.5913 -0.6537 C.3 1 LIG1 -0.0359 19 C 2.8566 4.5283 -1.2366 C.3 1 LIG1 -0.0359 20 C 4.7232 0.3341 0.9747 C.3 1 LIG1 -0.0361 21 C 5.6640 3.6464 0.5797 C.2 1 LIG1 0.3092 22 C 7.0714 4.0245 0.1386 C.3 1 LIG1 0.0336 23 H -2.4691 0.0712 0.4708 H 1 LIG1 0.0640 24 H -1.5752 -2.4154 1.9968 H 1 LIG1 0.0450 25 H -3.2334 -1.9239 2.0887 H 1 LIG1 0.0450 26 H -0.6520 -2.8757 -0.2560 H 1 LIG1 0.0455 27 H 0.0340 -0.9329 0.6278 H 1 LIG1 0.0723 28 H 0.0280 -0.2139 2.2286 H 1 LIG1 0.0723 29 H -3.0896 -3.4528 0.4209 H 1 LIG1 0.1223 30 H 2.1162 -0.2180 1.2830 H 1 LIG1 0.0658 31 H -1.0581 -4.2828 -2.2411 H 1 LIG1 0.0245 32 H -1.9043 -4.9213 -0.8399 H 1 LIG1 0.0245 33 H -2.7960 -4.0453 -2.0827 H 1 LIG1 0.0245 34 H -0.7311 -1.8071 -2.5316 H 1 LIG1 0.0245 35 H -2.4397 -1.4558 -2.3146 H 1 LIG1 0.0245 36 H -1.2348 -0.6541 -1.3217 H 1 LIG1 0.0245 37 H -0.0520 3.4958 -1.7262 H 1 LIG1 0.0279 38 H -0.7978 3.2985 -0.1418 H 1 LIG1 0.0279 39 H 0.2798 4.6442 -0.4224 H 1 LIG1 0.0279 40 H 3.8485 4.5953 -1.6823 H 1 LIG1 0.0279 41 H 2.1437 4.6510 -2.0517 H 1 LIG1 0.0279 42 H 2.7397 5.3637 -0.5461 H 1 LIG1 0.0279 43 H -2.1537 1.1896 2.4223 H 1 LIG1 0.2100 44 H 4.4021 -0.6580 1.2933 H 1 LIG1 0.0279 45 H 5.4230 0.2092 0.1480 H 1 LIG1 0.0279 46 H 5.2512 0.8022 1.8057 H 1 LIG1 0.0279 47 H 7.6761 3.1289 -0.0045 H 1 LIG1 0.0342 48 H 7.0377 4.5755 -0.8013 H 1 LIG1 0.0342 49 H 7.5527 4.6507 0.8899 H 1 LIG1 0.0342 @BOND 1 1 9 1 2 1 10 1 3 2 43 1 4 2 6 1 5 3 14 1 6 3 21 1 7 4 21 2 8 5 7 1 9 5 8 1 10 5 29 1 11 6 7 1 12 6 9 1 13 6 23 1 14 7 24 1 15 7 25 1 16 8 15 1 17 8 16 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 11 ar 22 10 17 ar 23 11 12 ar 24 11 18 1 25 12 14 ar 26 12 19 1 27 13 14 ar 28 13 17 ar 29 13 20 1 30 15 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 1 36 17 30 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 22 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE BISOPROLOL 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.9538 -0.1110 0.5331 C.ar 1 LIG1 -0.0529 2 C 1.0470 -0.4122 -0.5026 C.ar 1 LIG1 -0.0217 3 C 0.6287 0.6127 -1.3759 C.ar 1 LIG1 -0.0529 4 C 1.0987 1.9296 -1.2060 C.ar 1 LIG1 -0.0196 5 C 2.0036 2.2394 -0.1596 C.ar 1 LIG1 0.1206 6 C 2.4233 1.2057 0.7023 C.ar 1 LIG1 -0.0196 7 C 0.5572 -1.8352 -0.6959 C.3 1 LIG1 0.0728 8 O -0.7848 -1.8801 -1.1537 O.3 1 LIG1 -0.3729 9 C -1.2512 -3.2023 -1.3657 C.3 1 LIG1 0.0714 10 C -2.6941 -3.1466 -1.8759 C.3 1 LIG1 0.0713 11 O -2.6852 -2.7149 -3.2295 O.3 1 LIG1 -0.3748 12 C -3.9731 -2.5562 -3.8107 C.3 1 LIG1 0.0532 13 O 2.5130 3.4977 0.0794 O.3 1 LIG1 -0.4894 14 C 2.1193 4.5594 -0.7801 C.3 1 LIG1 0.1166 15 C 2.8178 5.8525 -0.3313 C.3 1 LIG1 0.1015 16 C 4.3333 5.8169 -0.5918 C.3 1 LIG1 0.0254 17 N 5.0181 6.8652 0.1643 N.3 1 LIG1 -0.3112 18 C 6.4513 7.0015 -0.1076 C.3 1 LIG1 0.0021 19 C 6.9939 8.2401 0.6175 C.3 1 LIG1 -0.0499 20 C -3.8086 -1.6226 -5.0154 C.3 1 LIG1 -0.0390 21 C -4.5534 -3.9164 -4.2312 C.3 1 LIG1 -0.0390 22 C 7.2389 5.7415 0.2928 C.3 1 LIG1 -0.0499 23 O 2.2629 6.9241 -1.0683 O.3 1 LIG1 -0.3872 24 H 2.6165 6.0153 0.7288 H 1 LIG1 0.0640 25 H 2.2922 -0.8880 1.2028 H 1 LIG1 0.0622 26 H -0.0567 0.3924 -2.1814 H 1 LIG1 0.0622 27 H 0.7497 2.6841 -1.8942 H 1 LIG1 0.0654 28 H 3.1154 1.4252 1.5020 H 1 LIG1 0.0654 29 H 1.2133 -2.3275 -1.4153 H 1 LIG1 0.0610 30 H 0.6400 -2.3784 0.2469 H 1 LIG1 0.0610 31 H -0.6162 -3.7346 -2.0758 H 1 LIG1 0.0583 32 H -1.2192 -3.7489 -0.4221 H 1 LIG1 0.0583 33 H -3.1361 -4.1403 -1.8069 H 1 LIG1 0.0583 34 H -3.2894 -2.4777 -1.2526 H 1 LIG1 0.0583 35 H -4.6464 -2.0737 -3.1002 H 1 LIG1 0.0590 36 H 2.3770 4.3348 -1.8167 H 1 LIG1 0.0723 37 H 1.0369 4.6874 -0.7198 H 1 LIG1 0.0723 38 H 4.7189 4.8428 -0.2916 H 1 LIG1 0.0450 39 H 4.5328 5.9154 -1.6598 H 1 LIG1 0.0450 40 H 4.5536 7.7516 -0.0091 H 1 LIG1 0.1223 41 H 6.5932 7.1629 -1.1771 H 1 LIG1 0.0455 42 H 8.0515 8.3906 0.3991 H 1 LIG1 0.0245 43 H 6.4650 9.1420 0.3078 H 1 LIG1 0.0245 44 H 6.8882 8.1458 1.6989 H 1 LIG1 0.0245 45 H -4.7655 -1.4372 -5.5040 H 1 LIG1 0.0254 46 H -3.4015 -0.6590 -4.7078 H 1 LIG1 0.0254 47 H -3.1310 -2.0486 -5.7560 H 1 LIG1 0.0254 48 H -5.5079 -3.7905 -4.7427 H 1 LIG1 0.0254 49 H -3.8788 -4.4386 -4.9102 H 1 LIG1 0.0254 50 H -4.7316 -4.5644 -3.3738 H 1 LIG1 0.0254 51 H 8.3096 5.8919 0.1517 H 1 LIG1 0.0245 52 H 7.0767 5.4885 1.3411 H 1 LIG1 0.0245 53 H 6.9598 4.8773 -0.3095 H 1 LIG1 0.0245 54 H 1.3396 6.9770 -0.8735 H 1 LIG1 0.2100 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 7 1 5 2 3 ar 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 13 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 12 1 24 12 20 1 25 12 21 1 26 12 35 1 27 13 14 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 16 1 32 15 23 1 33 15 24 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 40 1 39 18 19 1 40 18 22 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 54 23 54 1 @MOLECULE BISOPROLOL 54 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.5161 -0.2662 -1.1257 C.ar 1 LIG1 -0.0529 2 C 1.1280 -0.3692 -0.9062 C.ar 1 LIG1 -0.0217 3 C 0.3626 0.8053 -0.7556 C.ar 1 LIG1 -0.0529 4 C 0.9752 2.0709 -0.8399 C.ar 1 LIG1 -0.0196 5 C 2.3698 2.1795 -1.0701 C.ar 1 LIG1 0.1206 6 C 3.1279 0.9992 -1.2099 C.ar 1 LIG1 -0.0196 7 C 0.4744 -1.7342 -0.7965 C.3 1 LIG1 0.0728 8 O -0.8422 -1.7410 -1.3252 O.3 1 LIG1 -0.3729 9 C -1.4720 -3.0072 -1.2182 C.3 1 LIG1 0.0714 10 C -2.8784 -2.9189 -1.8181 C.3 1 LIG1 0.0713 11 O -2.7717 -2.8742 -3.2341 O.3 1 LIG1 -0.3748 12 C -4.0094 -2.7274 -3.9186 C.3 1 LIG1 0.0532 13 O 3.0502 3.3744 -1.1669 O.3 1 LIG1 -0.4894 14 C 2.3161 4.5827 -1.0173 C.3 1 LIG1 0.1166 15 C 3.2793 5.7727 -1.1505 C.3 1 LIG1 0.1015 16 C 4.2441 5.8777 0.0450 C.3 1 LIG1 0.0254 17 N 5.4395 6.6483 -0.3020 N.3 1 LIG1 -0.3112 18 C 6.4813 6.6922 0.7273 C.3 1 LIG1 0.0021 19 C 7.7308 7.3795 0.1612 C.3 1 LIG1 -0.0499 20 C -3.6871 -2.1823 -5.3148 C.3 1 LIG1 -0.0390 21 C -4.7511 -4.0716 -3.9998 C.3 1 LIG1 -0.0390 22 C 5.9997 7.3967 2.0079 C.3 1 LIG1 -0.0499 23 O 2.4999 6.9508 -1.2067 O.3 1 LIG1 -0.3872 24 H 3.8336 5.6752 -2.0852 H 1 LIG1 0.0640 25 H 3.1175 -1.1573 -1.2317 H 1 LIG1 0.0622 26 H -0.7005 0.7405 -0.5750 H 1 LIG1 0.0622 27 H 0.3513 2.9438 -0.7230 H 1 LIG1 0.0654 28 H 4.1922 1.0652 -1.3821 H 1 LIG1 0.0654 29 H 1.0833 -2.4697 -1.3249 H 1 LIG1 0.0610 30 H 0.4556 -2.0212 0.2559 H 1 LIG1 0.0610 31 H -0.8899 -3.7804 -1.7221 H 1 LIG1 0.0583 32 H -1.5431 -3.2833 -0.1651 H 1 LIG1 0.0583 33 H -3.4503 -3.7967 -1.5177 H 1 LIG1 0.0583 34 H -3.3986 -2.0403 -1.4338 H 1 LIG1 0.0583 35 H -4.6343 -1.9936 -3.4066 H 1 LIG1 0.0590 36 H 1.5543 4.6381 -1.7971 H 1 LIG1 0.0723 37 H 1.8132 4.6140 -0.0490 H 1 LIG1 0.0723 38 H 3.7278 6.3052 0.9047 H 1 LIG1 0.0450 39 H 4.5517 4.8736 0.3392 H 1 LIG1 0.0450 40 H 5.8318 6.2963 -1.1693 H 1 LIG1 0.1223 41 H 6.7625 5.6712 0.9885 H 1 LIG1 0.0455 42 H 8.5386 7.3900 0.8936 H 1 LIG1 0.0245 43 H 8.0998 6.8610 -0.7243 H 1 LIG1 0.0245 44 H 7.5235 8.4130 -0.1191 H 1 LIG1 0.0245 45 H -4.5961 -2.0242 -5.8957 H 1 LIG1 0.0254 46 H -3.1661 -1.2268 -5.2484 H 1 LIG1 0.0254 47 H -3.0496 -2.8707 -5.8703 H 1 LIG1 0.0254 48 H -5.6646 -3.9768 -4.5873 H 1 LIG1 0.0254 49 H -4.1309 -4.8349 -4.4704 H 1 LIG1 0.0254 50 H -5.0395 -4.4364 -3.0146 H 1 LIG1 0.0254 51 H 6.8112 7.4858 2.7306 H 1 LIG1 0.0245 52 H 5.6360 8.4025 1.7945 H 1 LIG1 0.0245 53 H 5.1983 6.8462 2.4999 H 1 LIG1 0.0245 54 H 1.9528 6.9143 -1.9763 H 1 LIG1 0.2100 @BOND 1 1 2 ar 2 1 6 ar 3 1 25 1 4 2 7 1 5 2 3 ar 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 13 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 12 1 24 12 20 1 25 12 21 1 26 12 35 1 27 13 14 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 16 1 32 15 23 1 33 15 24 1 34 16 17 1 35 16 38 1 36 16 39 1 37 17 18 1 38 17 40 1 39 18 19 1 40 18 22 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 22 53 1 54 23 54 1 @MOLECULE ONDANSETRON 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.0640 -1.8525 0.6048 O.2 1 LIG1 -0.2916 2 N 0.4139 1.8667 -0.2039 N.ar 1 LIG1 -0.3462 3 N 2.0644 -4.5421 -0.4308 N.ar 1 LIG1 -0.3338 4 N 3.8842 -5.7667 -0.8649 N.ar 1 LIG1 -0.2409 5 C 0.8437 -2.3574 -0.2156 C.3 1 LIG1 0.0405 6 C -0.5464 -1.8072 0.1932 C.3 1 LIG1 -0.0362 7 C -0.8010 -0.3734 -0.3059 C.3 1 LIG1 -0.0109 8 C 0.4143 0.4770 -0.1312 C.ar 1 LIG1 0.0300 9 C 1.6814 0.0177 0.1109 C.ar 1 LIG1 0.0461 10 C 1.9834 -1.4032 0.2256 C.2 1 LIG1 0.1702 11 C 1.0272 -3.8110 0.2872 C.3 1 LIG1 0.0342 12 C 2.5187 1.1755 0.2398 C.ar 1 LIG1 0.0106 13 C 1.7029 2.3292 0.0349 C.ar 1 LIG1 0.0497 14 C -0.7505 2.6928 -0.4678 C.3 1 LIG1 0.0121 15 C 3.8934 1.3870 0.5052 C.ar 1 LIG1 -0.0519 16 C 2.2409 3.6306 0.0951 C.ar 1 LIG1 -0.0376 17 C 3.1459 -5.1747 0.0687 C.ar 1 LIG1 0.1065 18 C 2.0935 -4.7684 -1.8021 C.ar 1 LIG1 0.0243 19 C 4.4350 2.6862 0.5662 C.ar 1 LIG1 -0.0611 20 C 3.6105 3.8078 0.3616 C.ar 1 LIG1 -0.0598 21 C 3.2207 -5.5099 -2.0589 C.ar 1 LIG1 0.0457 22 C 3.4769 -5.2093 1.5259 C.3 1 LIG1 -0.0063 23 H 0.8653 -2.3708 -1.3054 H 1 LIG1 0.0398 24 H -1.3425 -2.4615 -0.1635 H 1 LIG1 0.0276 25 H -0.6136 -1.8165 1.2823 H 1 LIG1 0.0276 26 H -1.0650 -0.3990 -1.3636 H 1 LIG1 0.0328 27 H -1.6535 0.0571 0.2204 H 1 LIG1 0.0328 28 H 1.2299 -3.8203 1.3583 H 1 LIG1 0.0499 29 H 0.0993 -4.3685 0.1547 H 1 LIG1 0.0499 30 H -0.4490 3.6737 -0.8347 H 1 LIG1 0.0456 31 H -1.3798 2.2241 -1.2247 H 1 LIG1 0.0456 32 H -1.3261 2.8170 0.4496 H 1 LIG1 0.0456 33 H 4.5392 0.5359 0.6636 H 1 LIG1 0.0624 34 H 1.6087 4.4918 -0.0598 H 1 LIG1 0.0638 35 H 1.3307 -4.3905 -2.4667 H 1 LIG1 0.0825 36 H 5.4871 2.8216 0.7706 H 1 LIG1 0.0618 37 H 4.0286 4.8027 0.4094 H 1 LIG1 0.0618 38 H 3.5971 -5.8827 -3.0001 H 1 LIG1 0.0845 39 H 4.3908 -5.7796 1.6943 H 1 LIG1 0.0307 40 H 3.6279 -4.1987 1.9048 H 1 LIG1 0.0307 41 H 2.6685 -5.6812 2.0846 H 1 LIG1 0.0307 @BOND 1 1 10 2 2 2 8 ar 3 2 13 ar 4 2 14 1 5 3 11 1 6 3 17 ar 7 3 18 ar 8 4 17 ar 9 4 21 ar 10 5 6 1 11 5 10 1 12 5 11 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 9 ar 21 9 10 1 22 9 12 ar 23 11 28 1 24 11 29 1 25 12 13 ar 26 12 15 ar 27 13 16 ar 28 14 30 1 29 14 31 1 30 14 32 1 31 15 19 ar 32 15 33 1 33 16 20 ar 34 16 34 1 35 17 22 1 36 18 21 ar 37 18 35 1 38 19 20 ar 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE ONDANSETRON 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.4019 -1.5439 -1.0843 O.2 1 LIG1 -0.2916 2 N 0.4714 1.6858 0.4942 N.ar 1 LIG1 -0.3462 3 N 2.3196 -4.5422 -0.8737 N.ar 1 LIG1 -0.3338 4 N 2.9802 -6.2004 0.4716 N.ar 1 LIG1 -0.2409 5 C 1.1522 -2.3378 -0.6771 C.3 1 LIG1 0.0405 6 C -0.2266 -1.7359 -1.0495 C.3 1 LIG1 -0.0362 7 C -0.6106 -0.5215 -0.1850 C.3 1 LIG1 -0.0109 8 C 0.5620 0.3802 0.0212 C.ar 1 LIG1 0.0300 9 C 1.8710 0.0528 -0.2120 C.ar 1 LIG1 0.0461 10 C 2.2670 -1.2608 -0.7031 C.2 1 LIG1 0.1702 11 C 1.4695 -3.5756 -1.5529 C.3 1 LIG1 0.0342 12 C 2.6452 1.2228 0.0881 C.ar 1 LIG1 0.0106 13 C 1.7463 2.2384 0.5343 C.ar 1 LIG1 0.0497 14 C -0.7596 2.3602 0.8653 C.3 1 LIG1 0.0121 15 C 4.0228 1.5463 0.0387 C.ar 1 LIG1 -0.0519 16 C 2.2082 3.5158 0.9107 C.ar 1 LIG1 -0.0376 17 C 1.9612 -5.4616 0.0444 C.ar 1 LIG1 0.1065 18 C 3.6853 -4.7093 -1.0664 C.ar 1 LIG1 0.0243 19 C 4.4885 2.8219 0.4141 C.ar 1 LIG1 -0.0611 20 C 3.5829 3.8067 0.8498 C.ar 1 LIG1 -0.0598 21 C 4.0819 -5.7255 -0.2314 C.ar 1 LIG1 0.0457 22 C 0.5553 -5.6296 0.5239 C.3 1 LIG1 -0.0063 23 H 1.0790 -2.6678 0.3592 H 1 LIG1 0.0398 24 H -0.1963 -1.4272 -2.0957 H 1 LIG1 0.0276 25 H -1.0104 -2.4910 -0.9798 H 1 LIG1 0.0276 26 H -1.4370 0.0181 -0.6487 H 1 LIG1 0.0328 27 H -0.9661 -0.8660 0.7865 H 1 LIG1 0.0328 28 H 0.5497 -4.0871 -1.8379 H 1 LIG1 0.0499 29 H 1.9426 -3.2844 -2.4922 H 1 LIG1 0.0499 30 H -0.5517 3.1981 1.5305 H 1 LIG1 0.0456 31 H -1.2574 2.7316 -0.0306 H 1 LIG1 0.0456 32 H -1.4245 1.6695 1.3843 H 1 LIG1 0.0456 33 H 4.7304 0.8006 -0.2928 H 1 LIG1 0.0624 34 H 1.5139 4.2726 1.2432 H 1 LIG1 0.0638 35 H 4.2486 -4.1026 -1.7603 H 1 LIG1 0.0825 36 H 5.5445 3.0446 0.3674 H 1 LIG1 0.0618 37 H 3.9428 4.7840 1.1366 H 1 LIG1 0.0618 38 H 5.0644 -6.1496 -0.0857 H 1 LIG1 0.0845 39 H 0.4996 -6.4311 1.2611 H 1 LIG1 0.0307 40 H 0.1989 -4.7105 0.9882 H 1 LIG1 0.0307 41 H -0.0999 -5.8831 -0.3095 H 1 LIG1 0.0307 @BOND 1 1 10 2 2 2 8 ar 3 2 13 ar 4 2 14 1 5 3 11 1 6 3 17 ar 7 3 18 ar 8 4 17 ar 9 4 21 ar 10 5 6 1 11 5 10 1 12 5 11 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 9 ar 21 9 10 1 22 9 12 ar 23 11 28 1 24 11 29 1 25 12 13 ar 26 12 15 ar 27 13 16 ar 28 14 30 1 29 14 31 1 30 14 32 1 31 15 19 ar 32 15 33 1 33 16 20 ar 34 16 34 1 35 17 22 1 36 18 21 ar 37 18 35 1 38 19 20 ar 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE LOMEFLOXACIN 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1205 1.6170 -0.0900 C.ar 1 LIG1 0.1220 2 C 1.6228 -0.4412 -0.0849 C.ar 1 LIG1 0.0516 3 N 2.2587 1.5858 1.0917 N.ar 1 LIG1 -0.3436 4 C 2.5554 0.2401 0.7464 C.ar 1 LIG1 0.0904 5 C 0.3687 0.2247 -0.5590 C.ar 1 LIG1 0.2035 6 C 3.7155 -0.4716 1.1794 C.ar 1 LIG1 0.1711 7 C 1.0715 2.1852 0.6882 C.ar 1 LIG1 0.0229 8 C 3.9579 -1.8101 0.7784 C.ar 1 LIG1 0.1032 9 N 5.1279 -2.4588 1.2299 N.pl3 1 LIG1 -0.3227 10 C 3.0155 -2.4555 -0.0545 C.ar 1 LIG1 0.1479 11 C 1.8638 -1.7755 -0.4742 C.ar 1 LIG1 -0.0116 12 C -1.0909 2.3758 -0.4375 C.2 1 LIG1 0.3420 13 C 5.1663 -3.8867 1.5313 C.3 1 LIG1 0.0275 14 O -0.4194 -0.3669 -1.2995 O.2 1 LIG1 -0.2863 15 N 7.2741 -4.0904 0.2751 N.3 1 LIG1 -0.3105 16 O -2.0192 1.9585 -1.1279 O.2 1 LIG1 -0.2449 17 F 4.6124 0.0942 2.0229 F 1 LIG1 -0.2013 18 F 3.1981 -3.7272 -0.4817 F 1 LIG1 -0.2034 19 C 6.4278 -1.8710 0.9210 C.3 1 LIG1 0.0249 20 C 3.2467 2.4093 1.7902 C.3 1 LIG1 0.0206 21 C 5.9390 -4.6646 0.4393 C.3 1 LIG1 0.0205 22 O -1.1252 3.6404 0.0800 O.3 1 LIG1 -0.4770 23 C 7.1467 -2.7012 -0.1598 C.3 1 LIG1 0.0119 24 H 5.4170 -4.5879 -0.5146 H 1 LIG1 0.0473 25 C 6.0804 -6.1506 0.7898 C.3 1 LIG1 -0.0482 26 C 3.1228 2.2959 3.3171 C.3 1 LIG1 -0.0471 27 H 0.9695 3.1873 1.0800 H 1 LIG1 0.0818 28 H 1.1642 -2.3007 -1.1086 H 1 LIG1 0.0654 29 H 5.6618 -4.0135 2.4946 H 1 LIG1 0.0479 30 H 4.1596 -4.2858 1.6567 H 1 LIG1 0.0479 31 H 7.7815 -4.6165 -0.4218 H 1 LIG1 0.1223 32 H 6.3268 -0.8426 0.5740 H 1 LIG1 0.0476 33 H 7.0250 -1.8389 1.8330 H 1 LIG1 0.0476 34 H 4.2574 2.1967 1.4462 H 1 LIG1 0.0489 35 H 3.0952 3.4534 1.5132 H 1 LIG1 0.0489 36 H -1.9143 4.1007 -0.1611 H 1 LIG1 0.2954 37 H 8.1416 -2.2940 -0.3409 H 1 LIG1 0.0439 38 H 6.6054 -2.6554 -1.1059 H 1 LIG1 0.0439 39 H 6.6157 -6.6923 0.0092 H 1 LIG1 0.0245 40 H 6.6223 -6.2899 1.7260 H 1 LIG1 0.0245 41 H 5.1015 -6.6178 0.9005 H 1 LIG1 0.0245 42 H 3.8771 2.9078 3.8117 H 1 LIG1 0.0247 43 H 2.1448 2.6409 3.6535 H 1 LIG1 0.0247 44 H 3.2454 1.2709 3.6653 H 1 LIG1 0.0247 @BOND 1 1 5 ar 2 1 7 ar 3 1 12 1 4 2 5 ar 5 2 11 ar 6 2 4 ar 7 3 7 ar 8 3 4 ar 9 3 20 1 10 4 6 ar 11 5 14 2 12 6 8 ar 13 6 17 1 14 7 27 1 15 8 9 1 16 8 10 ar 17 9 13 1 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 28 1 22 12 16 2 23 12 22 1 24 13 21 1 25 13 29 1 26 13 30 1 27 15 23 1 28 15 21 1 29 15 31 1 30 19 23 1 31 19 32 1 32 19 33 1 33 20 26 1 34 20 34 1 35 20 35 1 36 21 25 1 37 21 24 1 38 22 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE LOMEFLOXACIN 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0456 1.7334 0.0137 C.ar 1 LIG1 0.1220 2 C 1.4780 -0.3562 -0.2617 C.ar 1 LIG1 0.0516 3 N 2.2204 1.5098 1.1050 N.ar 1 LIG1 -0.3436 4 C 2.4625 0.2039 0.6004 C.ar 1 LIG1 0.0904 5 C 0.2287 0.3921 -0.6085 C.ar 1 LIG1 0.2035 6 C 3.6173 -0.5812 0.9001 C.ar 1 LIG1 0.1711 7 C 1.0417 2.1853 0.8117 C.ar 1 LIG1 0.0229 8 C 3.7968 -1.8738 0.3499 C.ar 1 LIG1 0.1032 9 N 4.9649 -2.5880 0.6862 N.pl3 1 LIG1 -0.3227 10 C 2.8081 -2.3977 -0.5140 C.ar 1 LIG1 0.1479 11 C 1.6631 -1.6441 -0.8081 C.ar 1 LIG1 -0.0116 12 C -1.1499 2.5622 -0.2056 C.2 1 LIG1 0.3420 13 C 4.9242 -4.0418 0.8003 C.3 1 LIG1 0.0275 14 O -0.6072 -0.0945 -1.3726 O.2 1 LIG1 -0.2863 15 N 7.3761 -4.1121 0.8812 N.3 1 LIG1 -0.3105 16 O -2.1149 2.2504 -0.9014 O.2 1 LIG1 -0.2449 17 F 4.5785 -0.1340 1.7443 F 1 LIG1 -0.2013 18 F 2.9401 -3.6165 -1.0901 F 1 LIG1 -0.2034 19 C 6.1984 -2.0992 0.0811 C.3 1 LIG1 0.0249 20 C 3.2439 2.2081 1.8843 C.3 1 LIG1 0.0206 21 C 6.1620 -4.5455 1.5731 C.3 1 LIG1 0.0205 22 O -1.1229 3.7642 0.4444 O.3 1 LIG1 -0.4770 23 C 7.4168 -2.6514 0.8470 C.3 1 LIG1 0.0119 24 H 6.1595 -4.1211 2.5785 H 1 LIG1 0.0473 25 C 6.1813 -6.0745 1.6904 C.3 1 LIG1 -0.0482 26 C 3.1581 1.8812 3.3829 C.3 1 LIG1 -0.0471 27 H 0.9876 3.1427 1.3100 H 1 LIG1 0.0818 28 H 0.9252 -2.0749 -1.4695 H 1 LIG1 0.0654 29 H 4.0108 -4.3469 1.3126 H 1 LIG1 0.0479 30 H 4.9121 -4.4920 -0.1928 H 1 LIG1 0.0479 31 H 8.1866 -4.4608 1.3726 H 1 LIG1 0.1223 32 H 6.2342 -2.4156 -0.9623 H 1 LIG1 0.0476 33 H 6.2276 -1.0094 0.0819 H 1 LIG1 0.0476 34 H 4.2399 2.0291 1.4836 H 1 LIG1 0.0489 35 H 3.1085 3.2836 1.7633 H 1 LIG1 0.0489 36 H -1.9033 4.2718 0.2833 H 1 LIG1 0.2954 37 H 7.4399 -2.2588 1.8647 H 1 LIG1 0.0439 38 H 8.3392 -2.3332 0.3609 H 1 LIG1 0.0439 39 H 7.0536 -6.4176 2.2474 H 1 LIG1 0.0245 40 H 5.2954 -6.4351 2.2137 H 1 LIG1 0.0245 41 H 6.2027 -6.5495 0.7087 H 1 LIG1 0.0245 42 H 3.9368 2.4052 3.9370 H 1 LIG1 0.0247 43 H 2.1961 2.1900 3.7927 H 1 LIG1 0.0247 44 H 3.2703 0.8154 3.5791 H 1 LIG1 0.0247 @BOND 1 1 5 ar 2 1 7 ar 3 1 12 1 4 2 5 ar 5 2 11 ar 6 2 4 ar 7 3 7 ar 8 3 4 ar 9 3 20 1 10 4 6 ar 11 5 14 2 12 6 8 ar 13 6 17 1 14 7 27 1 15 8 9 1 16 8 10 ar 17 9 13 1 18 9 19 1 19 10 11 ar 20 10 18 1 21 11 28 1 22 12 16 2 23 12 22 1 24 13 21 1 25 13 29 1 26 13 30 1 27 15 23 1 28 15 21 1 29 15 31 1 30 19 23 1 31 19 32 1 32 19 33 1 33 20 26 1 34 20 34 1 35 20 35 1 36 21 25 1 37 21 24 1 38 22 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE DESFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.4167 -0.3942 1.6786 F 1 LIG1 -0.2047 2 F -1.7306 0.0465 -1.0563 F 1 LIG1 -0.1654 3 F -1.4885 -1.6873 0.2056 F 1 LIG1 -0.1654 4 F -2.2073 0.1817 1.0581 F 1 LIG1 -0.1654 5 F 2.3298 1.5153 0.9748 F 1 LIG1 -0.1782 6 F 1.7699 1.5954 -1.1589 F 1 LIG1 -0.1782 7 O 0.1594 1.4109 0.3951 O.3 1 LIG1 -0.2800 8 C 0.0754 0.0526 0.4435 C.3 1 LIG1 0.2999 9 C -1.3791 -0.3594 0.1640 C.3 1 LIG1 0.4461 10 C 1.3813 1.9287 0.0974 C.3 1 LIG1 0.3491 11 H 0.7178 -0.4218 -0.2992 H 1 LIG1 0.1061 12 H 1.3251 3.0149 0.1516 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE DESFLURANE 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.5087 -0.9115 1.3873 F 1 LIG1 -0.2047 2 F -2.2128 -0.7478 1.1528 F 1 LIG1 -0.1654 3 F -2.0172 0.7130 -0.4235 F 1 LIG1 -0.1654 4 F -1.2373 -1.2930 -0.7147 F 1 LIG1 -0.1654 5 F 2.7195 1.3580 -0.8192 F 1 LIG1 -0.1782 6 F 1.3274 2.6742 0.2243 F 1 LIG1 -0.1782 7 O 0.7207 0.5846 -0.2495 O.3 1 LIG1 -0.2800 8 C -0.0727 0.1439 0.7629 C.3 1 LIG1 0.2999 9 C -1.4167 -0.3160 0.1748 C.3 1 LIG1 0.4461 10 C 1.7485 1.3895 0.1250 C.3 1 LIG1 0.3491 11 H -0.2617 0.9347 1.4904 H 1 LIG1 0.1061 12 H 2.1858 1.0727 1.0726 H 1 LIG1 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE HALOFANTRINE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.1808 1.3310 2.5664 Cl 1 LIG1 -0.0829 2 CL 2.8740 -0.8410 6.9258 Cl 1 LIG1 -0.0835 3 F 1.2271 -7.0020 3.6516 F 1 LIG1 -0.1659 4 F -0.5875 -5.8787 3.2746 F 1 LIG1 -0.1659 5 F 0.1090 -7.3286 1.8275 F 1 LIG1 -0.1659 6 O 4.6609 -3.2479 -1.6640 O.3 1 LIG1 -0.3871 7 N 0.9630 -0.1672 -2.6611 N.3 1 LIG1 -0.3022 8 C 2.0490 -0.4777 -1.7305 C.3 1 LIG1 0.0015 9 C 2.7761 -1.7829 -2.1149 C.3 1 LIG1 -0.0099 10 C 3.9771 -2.1009 -1.1994 C.3 1 LIG1 0.0819 11 C -0.1650 -1.0879 -2.4803 C.3 1 LIG1 -0.0011 12 C 0.5459 1.2238 -2.4775 C.3 1 LIG1 -0.0011 13 C 3.6176 -2.1674 0.2913 C.ar 1 LIG1 -0.0108 14 C -0.4009 -1.8753 -3.7778 C.3 1 LIG1 -0.0405 15 C -0.3332 1.7173 -3.6418 C.3 1 LIG1 -0.0405 16 C 2.8544 -3.2132 0.8830 C.ar 1 LIG1 -0.0116 17 C 2.5527 -3.1727 2.2783 C.ar 1 LIG1 -0.0092 18 C 4.0662 -1.1052 1.0988 C.ar 1 LIG1 -0.0464 19 C 3.0195 -2.0866 3.0789 C.ar 1 LIG1 -0.0074 20 C 3.7818 -1.0474 2.4771 C.ar 1 LIG1 0.0015 21 C -1.5591 -2.8739 -3.6501 C.3 1 LIG1 -0.0548 22 C -0.6912 3.2040 -3.5089 C.3 1 LIG1 -0.0548 23 C 2.3808 -4.3029 0.1101 C.ar 1 LIG1 -0.0531 24 C 1.7840 -4.2291 2.8367 C.ar 1 LIG1 -0.0418 25 C 1.3177 -5.3029 2.0553 C.ar 1 LIG1 0.0554 26 C 2.7505 -1.9974 4.4708 C.ar 1 LIG1 -0.0350 27 C 1.6222 -5.3347 0.6842 C.ar 1 LIG1 -0.0495 28 C 4.2525 0.0426 3.2552 C.ar 1 LIG1 0.0501 29 C -1.7996 -3.6644 -4.9410 C.3 1 LIG1 -0.0652 30 C -1.5629 3.7054 -4.6656 C.3 1 LIG1 -0.0652 31 C 3.2200 -0.9164 5.2371 C.ar 1 LIG1 0.0430 32 C 3.9694 0.1018 4.6302 C.ar 1 LIG1 -0.0244 33 C 0.4979 -6.4061 2.7085 C.3 1 LIG1 0.4174 34 H 2.7835 0.3285 -1.7508 H 1 LIG1 0.0427 35 H 1.6632 -0.5215 -0.7107 H 1 LIG1 0.0427 36 H 3.1265 -1.6999 -3.1447 H 1 LIG1 0.0306 37 H 2.0737 -2.6138 -2.1092 H 1 LIG1 0.0306 38 H 4.6946 -1.2905 -1.3337 H 1 LIG1 0.0644 39 H 0.0164 -1.7818 -1.6582 H 1 LIG1 0.0426 40 H -1.0750 -0.5532 -2.2052 H 1 LIG1 0.0426 41 H 0.0340 1.3438 -1.5213 H 1 LIG1 0.0426 42 H 1.4314 1.8598 -2.4389 H 1 LIG1 0.0426 43 H -0.6082 -1.1824 -4.5942 H 1 LIG1 0.0277 44 H 0.5084 -2.4110 -4.0531 H 1 LIG1 0.0277 45 H 0.1918 1.5559 -4.5844 H 1 LIG1 0.0277 46 H -1.2544 1.1373 -3.6997 H 1 LIG1 0.0277 47 H 4.6388 -0.3175 0.6339 H 1 LIG1 0.0628 48 H -1.3534 -3.5699 -2.8360 H 1 LIG1 0.0263 49 H -2.4720 -2.3423 -3.3791 H 1 LIG1 0.0263 50 H -1.2144 3.3708 -2.5666 H 1 LIG1 0.0263 51 H 0.2221 3.7983 -3.4644 H 1 LIG1 0.0263 52 H 2.5876 -4.3850 -0.9435 H 1 LIG1 0.0624 53 H 1.5208 -4.2599 3.8800 H 1 LIG1 0.0629 54 H 4.9154 -3.1039 -2.5627 H 1 LIG1 0.2102 55 H 2.1821 -2.7426 5.0005 H 1 LIG1 0.0638 56 H 1.2805 -6.1479 0.0613 H 1 LIG1 0.0623 57 H -2.6267 -4.3641 -4.8196 H 1 LIG1 0.0230 58 H -2.0450 -2.9998 -5.7698 H 1 LIG1 0.0230 59 H -0.9163 -4.2389 -5.2214 H 1 LIG1 0.0230 60 H -1.8000 4.7625 -4.5435 H 1 LIG1 0.0230 61 H -1.0538 3.5872 -5.6225 H 1 LIG1 0.0230 62 H -2.5041 3.1573 -4.7161 H 1 LIG1 0.0230 63 H 4.3287 0.9318 5.2209 H 1 LIG1 0.0647 @BOND 1 1 28 1 2 2 31 1 3 3 33 1 4 4 33 1 5 5 33 1 6 6 54 1 7 6 10 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 13 1 18 10 38 1 19 11 14 1 20 11 39 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 16 ar 26 13 18 ar 27 14 21 1 28 14 43 1 29 14 44 1 30 15 22 1 31 15 45 1 32 15 46 1 33 16 17 ar 34 16 23 ar 35 17 19 ar 36 17 24 ar 37 18 20 ar 38 18 47 1 39 19 20 ar 40 19 26 ar 41 20 28 ar 42 21 29 1 43 21 48 1 44 21 49 1 45 22 30 1 46 22 50 1 47 22 51 1 48 23 27 ar 49 23 52 1 50 24 25 ar 51 24 53 1 52 25 27 ar 53 25 33 1 54 26 31 ar 55 26 55 1 56 27 56 1 57 28 32 ar 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 32 ar 65 32 63 1 @MOLECULE HALOFANTRINE 63 65 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.0543 1.9156 2.3125 Cl 1 LIG1 -0.0829 2 CL 6.8165 -2.3564 5.0845 Cl 1 LIG1 -0.0835 3 F 1.5235 -6.6704 2.7875 F 1 LIG1 -0.1659 4 F 0.7256 -5.9127 4.6547 F 1 LIG1 -0.1659 5 F -0.6085 -6.3714 3.0149 F 1 LIG1 -0.1659 6 O -0.9710 0.2599 1.0018 O.3 1 LIG1 -0.3871 7 N 0.5985 -1.3239 -2.8908 N.3 1 LIG1 -0.3022 8 C 0.3459 -1.2417 -1.4515 C.3 1 LIG1 0.0015 9 C 0.5486 0.1903 -0.9157 C.3 1 LIG1 -0.0099 10 C 0.3835 0.3628 0.6100 C.3 1 LIG1 0.0819 11 C 0.7519 -2.7273 -3.2786 C.3 1 LIG1 -0.0011 12 C -0.4714 -0.6744 -3.6560 C.3 1 LIG1 -0.0011 13 C 1.3789 -0.4533 1.4526 C.ar 1 LIG1 -0.0108 14 C 1.3475 -2.8741 -4.6913 C.3 1 LIG1 -0.0405 15 C 0.1195 0.4611 -4.5051 C.3 1 LIG1 -0.0405 16 C 1.1788 -1.7904 1.9083 C.ar 1 LIG1 -0.0116 17 C 2.1815 -2.4271 2.7041 C.ar 1 LIG1 -0.0092 18 C 2.5797 0.2046 1.7800 C.ar 1 LIG1 -0.0464 19 C 3.3847 -1.7322 3.0330 C.ar 1 LIG1 -0.0074 20 C 3.5804 -0.4062 2.5592 C.ar 1 LIG1 0.0015 21 C 1.6130 -4.3403 -5.0596 C.3 1 LIG1 -0.0548 22 C -0.9491 1.1854 -5.3349 C.3 1 LIG1 -0.0548 23 C 0.0067 -2.5195 1.5830 C.ar 1 LIG1 -0.0531 24 C 1.9540 -3.7570 3.1504 C.ar 1 LIG1 -0.0418 25 C 0.7798 -4.4607 2.8258 C.ar 1 LIG1 0.0554 26 C 4.4122 -2.3174 3.8206 C.ar 1 LIG1 -0.0350 27 C -0.1942 -3.8336 2.0325 C.ar 1 LIG1 -0.0495 28 C 4.7720 0.3008 2.8684 C.ar 1 LIG1 0.0501 29 C 2.2091 -4.4962 -6.4630 C.3 1 LIG1 -0.0652 30 C -0.3657 2.3202 -6.1840 C.3 1 LIG1 -0.0652 31 C 5.5901 -1.6131 4.1251 C.ar 1 LIG1 0.0430 32 C 5.7698 -0.3064 3.6492 C.ar 1 LIG1 -0.0244 33 C 0.5929 -5.8847 3.3286 C.3 1 LIG1 0.4174 34 H 1.0493 -1.8959 -0.9364 H 1 LIG1 0.0427 35 H -0.6561 -1.6093 -1.2273 H 1 LIG1 0.0427 36 H -0.1314 0.8808 -1.4146 H 1 LIG1 0.0306 37 H 1.5522 0.5188 -1.1899 H 1 LIG1 0.0306 38 H 0.6031 1.4123 0.8115 H 1 LIG1 0.0644 39 H 1.4318 -3.2179 -2.5808 H 1 LIG1 0.0426 40 H -0.2035 -3.2488 -3.2009 H 1 LIG1 0.0426 41 H -0.9883 -1.3875 -4.2996 H 1 LIG1 0.0426 42 H -1.2434 -0.2734 -2.9982 H 1 LIG1 0.0426 43 H 0.6798 -2.4401 -5.4356 H 1 LIG1 0.0277 44 H 2.2813 -2.3130 -4.7499 H 1 LIG1 0.0277 45 H 0.6219 1.1796 -3.8561 H 1 LIG1 0.0277 46 H 0.8851 0.0621 -5.1715 H 1 LIG1 0.0277 47 H 2.7219 1.2109 1.4167 H 1 LIG1 0.0628 48 H 2.2917 -4.7842 -4.3303 H 1 LIG1 0.0263 49 H 0.6826 -4.9061 -4.9997 H 1 LIG1 0.0263 50 H -1.4515 0.4705 -5.9875 H 1 LIG1 0.0263 51 H -1.7148 1.5899 -4.6721 H 1 LIG1 0.0263 52 H -0.7731 -2.1050 0.9693 H 1 LIG1 0.0624 53 H 2.6668 -4.2922 3.7535 H 1 LIG1 0.0629 54 H -1.4787 0.8766 0.4966 H 1 LIG1 0.2102 55 H 4.3422 -3.3154 4.2182 H 1 LIG1 0.0638 56 H -1.1012 -4.3522 1.7592 H 1 LIG1 0.0623 57 H 2.3864 -5.5466 -6.6952 H 1 LIG1 0.0230 58 H 1.5374 -4.0964 -7.2231 H 1 LIG1 0.0230 59 H 3.1613 -3.9718 -6.5470 H 1 LIG1 0.0230 60 H -1.1473 2.8147 -6.7612 H 1 LIG1 0.0230 61 H 0.1133 3.0740 -5.5585 H 1 LIG1 0.0230 62 H 0.3787 1.9440 -6.8862 H 1 LIG1 0.0230 63 H 6.6759 0.2330 3.8839 H 1 LIG1 0.0647 @BOND 1 1 28 1 2 2 31 1 3 3 33 1 4 4 33 1 5 5 33 1 6 6 54 1 7 6 10 1 8 7 8 1 9 7 11 1 10 7 12 1 11 8 9 1 12 8 34 1 13 8 35 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 13 1 18 10 38 1 19 11 14 1 20 11 39 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 16 ar 26 13 18 ar 27 14 21 1 28 14 43 1 29 14 44 1 30 15 22 1 31 15 45 1 32 15 46 1 33 16 17 ar 34 16 23 ar 35 17 19 ar 36 17 24 ar 37 18 20 ar 38 18 47 1 39 19 20 ar 40 19 26 ar 41 20 28 ar 42 21 29 1 43 21 48 1 44 21 49 1 45 22 30 1 46 22 50 1 47 22 51 1 48 23 27 ar 49 23 52 1 50 24 25 ar 51 24 53 1 52 25 27 ar 53 25 33 1 54 26 31 ar 55 26 55 1 56 27 56 1 57 28 32 ar 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 32 ar 65 32 63 1 @MOLECULE CARVEDILOL 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1133 0.7703 -0.5590 O.3 1 LIG1 -0.4887 2 O 2.1707 2.5292 -2.7089 O.3 1 LIG1 -0.3872 3 O 3.0055 7.8322 1.2430 O.3 1 LIG1 -0.4870 4 O 2.1553 9.5296 3.1137 O.3 1 LIG1 -0.4915 5 N -2.5448 -1.5049 1.2313 N.ar 1 LIG1 -0.3540 6 N 3.0152 4.6075 -0.5524 N.3 1 LIG1 -0.3102 7 C -0.6933 -0.4738 0.3543 C.ar 1 LIG1 0.0490 8 C -1.7520 0.5008 0.4595 C.ar 1 LIG1 0.0109 9 C -1.2244 -1.7040 0.8422 C.ar 1 LIG1 0.0510 10 C -2.8816 -0.1747 1.0069 C.ar 1 LIG1 0.0476 11 C 0.6492 -0.4436 -0.0991 C.ar 1 LIG1 0.1303 12 C 2.7644 2.3051 -1.4456 C.3 1 LIG1 0.1015 13 C 2.4574 0.8603 -1.0145 C.3 1 LIG1 0.1166 14 C 2.2725 3.3552 -0.4321 C.3 1 LIG1 0.0253 15 C -0.4395 -2.8703 0.8761 C.ar 1 LIG1 -0.0375 16 C -1.8843 1.8762 0.1545 C.ar 1 LIG1 -0.0519 17 C 1.4327 -1.6251 -0.0608 C.ar 1 LIG1 -0.0192 18 C -4.0928 0.5057 1.2383 C.ar 1 LIG1 -0.0378 19 C 0.8900 -2.8294 0.4238 C.ar 1 LIG1 -0.0563 20 C 2.6108 5.6163 0.4214 C.3 1 LIG1 0.0302 21 C -3.0950 2.5579 0.3855 C.ar 1 LIG1 -0.0611 22 C -4.1992 1.8738 0.9272 C.ar 1 LIG1 -0.0598 23 C 3.4347 6.8983 0.2623 C.3 1 LIG1 0.1022 24 C 3.6147 9.0698 1.2874 C.ar 1 LIG1 0.1619 25 C 3.1631 9.9706 2.2805 C.ar 1 LIG1 0.1615 26 C 4.6487 9.4682 0.4022 C.ar 1 LIG1 -0.0163 27 C 3.7515 11.2576 2.3750 C.ar 1 LIG1 -0.0163 28 C 5.2248 10.7472 0.5053 C.ar 1 LIG1 -0.0581 29 C 4.7764 11.6417 1.4915 C.ar 1 LIG1 -0.0581 30 C 1.6788 10.4101 4.1208 C.3 1 LIG1 0.0790 31 H 3.8446 2.3904 -1.5726 H 1 LIG1 0.0640 32 H -3.1580 -2.2101 1.6139 H 1 LIG1 0.1659 33 H 3.1273 0.5897 -0.1967 H 1 LIG1 0.0723 34 H 2.6425 0.1684 -1.8381 H 1 LIG1 0.0723 35 H 1.2013 3.5257 -0.5485 H 1 LIG1 0.0450 36 H 2.4126 2.9614 0.5755 H 1 LIG1 0.0450 37 H -0.8558 -3.7948 1.2483 H 1 LIG1 0.0638 38 H -1.0440 2.4114 -0.2625 H 1 LIG1 0.0624 39 H 2.4575 -1.6348 -0.3986 H 1 LIG1 0.0654 40 H -4.9395 -0.0205 1.6538 H 1 LIG1 0.0638 41 H 4.0105 4.4271 -0.4689 H 1 LIG1 0.1221 42 H 1.4958 -3.7232 0.4484 H 1 LIG1 0.0619 43 H 1.5511 5.8462 0.3036 H 1 LIG1 0.0457 44 H 2.7379 5.2301 1.4335 H 1 LIG1 0.0457 45 H -3.1759 3.6080 0.1459 H 1 LIG1 0.0618 46 H -5.1269 2.3980 1.1035 H 1 LIG1 0.0618 47 H 4.4949 6.6754 0.3934 H 1 LIG1 0.0709 48 H 3.2897 7.3079 -0.7388 H 1 LIG1 0.0709 49 H 2.5094 1.8927 -3.3194 H 1 LIG1 0.2100 50 H 5.0196 8.8097 -0.3681 H 1 LIG1 0.0655 51 H 3.4338 11.9718 3.1191 H 1 LIG1 0.0655 52 H 6.0117 11.0417 -0.1735 H 1 LIG1 0.0619 53 H 5.2185 12.6239 1.5712 H 1 LIG1 0.0619 54 H 0.8903 9.9146 4.6871 H 1 LIG1 0.0660 55 H 2.4693 10.6785 4.8229 H 1 LIG1 0.0660 56 H 1.2535 11.3172 3.6892 H 1 LIG1 0.0660 @BOND 1 1 11 1 2 1 13 1 3 2 49 1 4 2 12 1 5 3 23 1 6 3 24 1 7 4 25 1 8 4 30 1 9 5 9 ar 10 5 10 ar 11 5 32 1 12 6 14 1 13 6 20 1 14 6 41 1 15 7 8 ar 16 7 9 ar 17 7 11 ar 18 8 10 ar 19 8 16 ar 20 9 15 ar 21 10 18 ar 22 11 17 ar 23 12 13 1 24 12 14 1 25 12 31 1 26 13 33 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 19 ar 31 15 37 1 32 16 21 ar 33 16 38 1 34 17 19 ar 35 17 39 1 36 18 22 ar 37 18 40 1 38 19 42 1 39 20 23 1 40 20 43 1 41 20 44 1 42 21 22 ar 43 21 45 1 44 22 46 1 45 23 47 1 46 23 48 1 47 24 25 ar 48 24 26 ar 49 25 27 ar 50 26 28 ar 51 26 50 1 52 27 29 ar 53 27 51 1 54 28 29 ar 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @MOLECULE CARVEDILOL 56 59 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1119 0.7444 -0.5348 O.3 1 LIG1 -0.4887 2 O 4.2527 2.0762 -1.7432 O.3 1 LIG1 -0.3872 3 O 3.1085 7.6925 1.3982 O.3 1 LIG1 -0.4870 4 O 3.1924 9.2136 3.5852 O.3 1 LIG1 -0.4915 5 N -2.8479 -1.2006 0.9801 N.ar 1 LIG1 -0.3540 6 N 2.9676 4.4720 -0.3992 N.3 1 LIG1 -0.3102 7 C -0.8569 -0.3369 0.2389 C.ar 1 LIG1 0.0490 8 C -1.8072 0.7423 0.3559 C.ar 1 LIG1 0.0109 9 C -1.5395 -1.5240 0.6362 C.ar 1 LIG1 0.0510 10 C -3.0280 0.1684 0.8168 C.ar 1 LIG1 0.0476 11 C 0.5005 -0.4319 -0.1574 C.ar 1 LIG1 0.1303 12 C 2.9359 2.1445 -1.2327 C.3 1 LIG1 0.1015 13 C 2.4879 0.7159 -0.8877 C.3 1 LIG1 0.1166 14 C 2.9377 3.0678 -0.0020 C.3 1 LIG1 0.0253 15 C -0.8869 -2.7697 0.6391 C.ar 1 LIG1 -0.0375 16 C -1.7746 2.1381 0.1258 C.ar 1 LIG1 -0.0519 17 C 1.1503 -1.6925 -0.1507 C.ar 1 LIG1 -0.0192 18 C -4.1681 0.9657 1.0355 C.ar 1 LIG1 -0.0378 19 C 0.4593 -2.8524 0.2454 C.ar 1 LIG1 -0.0563 20 C 3.0056 5.3932 0.7319 C.3 1 LIG1 0.0302 21 C -2.9141 2.9367 0.3446 C.ar 1 LIG1 -0.0611 22 C -4.1107 2.3516 0.7990 C.ar 1 LIG1 -0.0598 23 C 3.0650 6.8484 0.2563 C.3 1 LIG1 0.1022 24 C 3.1656 9.0582 1.2078 C.ar 1 LIG1 0.1619 25 C 3.2101 9.8654 2.3689 C.ar 1 LIG1 0.1615 26 C 3.1812 9.6729 -0.0703 C.ar 1 LIG1 -0.0163 27 C 3.2697 11.2762 2.2363 C.ar 1 LIG1 -0.0163 28 C 3.2404 11.0731 -0.1895 C.ar 1 LIG1 -0.0581 29 C 3.2847 11.8746 0.9635 C.ar 1 LIG1 -0.0581 30 C 3.2359 9.9951 4.7700 C.3 1 LIG1 0.0790 31 H 2.2793 2.5438 -2.0075 H 1 LIG1 0.0640 32 H -3.5510 -1.8524 1.2971 H 1 LIG1 0.1659 33 H 3.0898 0.3201 -0.0677 H 1 LIG1 0.0723 34 H 2.6256 0.0679 -1.7551 H 1 LIG1 0.0723 35 H 2.0376 2.8884 0.5873 H 1 LIG1 0.0450 36 H 3.7823 2.8292 0.6460 H 1 LIG1 0.0450 37 H -1.4172 -3.6603 0.9428 H 1 LIG1 0.0638 38 H -0.8617 2.5985 -0.2226 H 1 LIG1 0.0624 39 H 2.1824 -1.7975 -0.4477 H 1 LIG1 0.0654 40 H -5.0857 0.5156 1.3847 H 1 LIG1 0.0638 41 H 3.7717 4.6302 -0.9991 H 1 LIG1 0.1221 42 H 0.9638 -3.8074 0.2463 H 1 LIG1 0.0619 43 H 2.1259 5.2501 1.3605 H 1 LIG1 0.0457 44 H 3.8753 5.1825 1.3555 H 1 LIG1 0.0457 45 H -2.8690 4.0005 0.1632 H 1 LIG1 0.0618 46 H -4.9835 2.9654 0.9662 H 1 LIG1 0.0618 47 H 3.9537 7.0005 -0.3586 H 1 LIG1 0.0709 48 H 2.1848 7.0753 -0.3477 H 1 LIG1 0.0709 49 H 4.2445 1.5479 -2.5268 H 1 LIG1 0.2100 50 H 3.1483 9.0913 -0.9787 H 1 LIG1 0.0655 51 H 3.3049 11.9245 3.0983 H 1 LIG1 0.0655 52 H 3.2518 11.5321 -1.1672 H 1 LIG1 0.0619 53 H 3.3302 12.9499 0.8725 H 1 LIG1 0.0619 54 H 3.2147 9.3345 5.6367 H 1 LIG1 0.0660 55 H 4.1530 10.5830 4.8269 H 1 LIG1 0.0660 56 H 2.3739 10.6596 4.8417 H 1 LIG1 0.0660 @BOND 1 1 11 1 2 1 13 1 3 2 49 1 4 2 12 1 5 3 23 1 6 3 24 1 7 4 25 1 8 4 30 1 9 5 9 ar 10 5 10 ar 11 5 32 1 12 6 14 1 13 6 20 1 14 6 41 1 15 7 8 ar 16 7 9 ar 17 7 11 ar 18 8 10 ar 19 8 16 ar 20 9 15 ar 21 10 18 ar 22 11 17 ar 23 12 13 1 24 12 14 1 25 12 31 1 26 13 33 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 19 ar 31 15 37 1 32 16 21 ar 33 16 38 1 34 17 19 ar 35 17 39 1 36 18 22 ar 37 18 40 1 38 19 42 1 39 20 23 1 40 20 43 1 41 20 44 1 42 21 22 ar 43 21 45 1 44 22 46 1 45 23 47 1 46 23 48 1 47 24 25 ar 48 24 26 ar 49 25 27 ar 50 26 28 ar 51 26 50 1 52 27 29 ar 53 27 51 1 54 28 29 ar 55 28 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @MOLECULE BICALUTAMIDE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.0602 0.6633 0.5562 S.O2 1 LIG1 0.0001 2 F -2.0154 5.8251 3.3689 F 1 LIG1 -0.2055 3 F -5.3445 6.1278 -7.4000 F 1 LIG1 -0.1659 4 F -3.8887 6.9842 -6.0630 F 1 LIG1 -0.1659 5 F -3.3738 6.6762 -8.1319 F 1 LIG1 -0.1659 6 O -1.0921 3.3805 -1.3956 O.3 1 LIG1 -0.3780 7 O -2.0385 -0.3052 1.0747 O.2 1 LIG1 -0.1693 8 O 0.3730 0.3417 0.6382 O.2 1 LIG1 -0.1693 9 O -0.5863 1.2250 -4.1656 O.2 1 LIG1 -0.2723 10 N -1.9823 3.0005 -3.8852 N.am 1 LIG1 -0.2831 11 N -4.5965 4.0923 -10.1396 N.1 1 LIG1 -0.1909 12 C -0.7209 2.1262 -1.9453 C.3 1 LIG1 0.1583 13 C -1.5087 1.0036 -1.2148 C.3 1 LIG1 0.1078 14 C 0.8117 2.0216 -1.7993 C.3 1 LIG1 -0.0259 15 C -1.0999 2.0808 -3.4448 C.2 1 LIG1 0.2503 16 C -1.3333 2.2054 1.4244 C.ar 1 LIG1 0.0885 17 C -2.5009 3.1897 -5.1951 C.ar 1 LIG1 0.0341 18 C -2.6538 2.6113 1.7032 C.ar 1 LIG1 -0.0342 19 C -0.2410 3.0179 1.7928 C.ar 1 LIG1 -0.0342 20 C -2.9885 4.4723 -5.5178 C.ar 1 LIG1 -0.0276 21 C -2.8819 3.8351 2.3625 C.ar 1 LIG1 -0.0247 22 C -0.4751 4.2408 2.4518 C.ar 1 LIG1 -0.0247 23 C -2.5894 2.1573 -6.1562 C.ar 1 LIG1 -0.0392 24 C -3.5381 4.7522 -6.7911 C.ar 1 LIG1 0.0739 25 C -1.7937 4.6487 2.7365 C.ar 1 LIG1 0.1235 26 C -3.6052 3.7090 -7.7522 C.ar 1 LIG1 0.0635 27 C -3.1339 2.4209 -7.4258 C.ar 1 LIG1 -0.0421 28 C -4.0456 6.1621 -7.1013 C.3 1 LIG1 0.4187 29 C -4.1577 3.9230 -9.0825 C.1 1 LIG1 0.0997 30 H -1.3786 0.0567 -1.7406 H 1 LIG1 0.0538 31 H -2.5770 1.2216 -1.2381 H 1 LIG1 0.0538 32 H 1.1633 1.0106 -2.0089 H 1 LIG1 0.0263 33 H 1.3267 2.6954 -2.4858 H 1 LIG1 0.0263 34 H 1.1466 2.2874 -0.7974 H 1 LIG1 0.0263 35 H -2.2657 3.6842 -3.1974 H 1 LIG1 0.1549 36 H -0.5230 4.0446 -1.7551 H 1 LIG1 0.2109 37 H -3.4880 1.9906 1.4110 H 1 LIG1 0.0637 38 H 0.7712 2.7123 1.5740 H 1 LIG1 0.0637 39 H -2.9305 5.2515 -4.7721 H 1 LIG1 0.0642 40 H -3.8915 4.1516 2.5796 H 1 LIG1 0.0647 41 H 0.3567 4.8675 2.7379 H 1 LIG1 0.0647 42 H -2.2595 1.1531 -5.9390 H 1 LIG1 0.0636 43 H -3.1915 1.6201 -8.1496 H 1 LIG1 0.0631 @BOND 1 1 7 2 2 1 8 2 3 1 13 1 4 1 16 1 5 2 25 1 6 3 28 1 7 4 28 1 8 5 28 1 9 6 36 1 10 6 12 1 11 9 15 2 12 10 15 am 13 10 17 1 14 10 35 1 15 11 29 3 16 12 13 1 17 12 14 1 18 12 15 1 19 13 30 1 20 13 31 1 21 14 32 1 22 14 33 1 23 14 34 1 24 16 18 ar 25 16 19 ar 26 17 20 ar 27 17 23 ar 28 18 21 ar 29 18 37 1 30 19 22 ar 31 19 38 1 32 20 24 ar 33 20 39 1 34 21 25 ar 35 21 40 1 36 22 25 ar 37 22 41 1 38 23 27 ar 39 23 42 1 40 24 26 ar 41 24 28 1 42 26 27 ar 43 26 29 1 44 27 43 1 @MOLECULE BICALUTAMIDE 43 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0606 1.4743 0.4005 S.O2 1 LIG1 0.0001 2 F -4.0162 5.6331 -0.8482 F 1 LIG1 -0.2055 3 F -2.5884 6.4094 -7.1947 F 1 LIG1 -0.1659 4 F -1.3893 4.7064 -7.7446 F 1 LIG1 -0.1659 5 F -3.4634 4.7715 -8.3225 F 1 LIG1 -0.1659 6 O -0.3700 -0.9802 -2.8405 O.3 1 LIG1 -0.3780 7 O -0.1681 1.0355 1.7856 O.2 1 LIG1 -0.1693 8 O 1.3841 1.9983 0.0296 O.2 1 LIG1 -0.1693 9 O -2.7122 0.7100 -2.2172 O.2 1 LIG1 -0.2723 10 N -1.4900 1.9856 -3.6489 N.am 1 LIG1 -0.2831 11 N -6.0102 6.3059 -6.4902 N.1 1 LIG1 -0.1909 12 C -0.3460 0.3016 -2.2422 C.3 1 LIG1 0.1583 13 C -0.3503 0.0360 -0.7068 C.3 1 LIG1 0.1078 14 C 0.9584 0.9605 -2.7486 C.3 1 LIG1 -0.0259 15 C -1.6284 1.0363 -2.7019 C.2 1 LIG1 0.2503 16 C -1.1508 2.7444 0.0431 C.ar 1 LIG1 0.0885 17 C -2.4676 2.8516 -4.2126 C.ar 1 LIG1 0.0341 18 C -2.4609 2.6075 0.5441 C.ar 1 LIG1 -0.0342 19 C -0.8026 3.8514 -0.7586 C.ar 1 LIG1 -0.0342 20 C -2.1266 3.5039 -5.4148 C.ar 1 LIG1 -0.0276 21 C -3.4273 3.5874 0.2440 C.ar 1 LIG1 -0.0247 22 C -1.7729 4.8286 -1.0548 C.ar 1 LIG1 -0.0247 23 C -3.7214 3.1212 -3.6174 C.ar 1 LIG1 -0.0392 24 C -3.0174 4.4054 -6.0434 C.ar 1 LIG1 0.0739 25 C -3.0836 4.6968 -0.5542 C.ar 1 LIG1 0.1235 26 C -4.2760 4.6588 -5.4374 C.ar 1 LIG1 0.0635 27 C -4.6159 4.0169 -4.2293 C.ar 1 LIG1 -0.0421 28 C -2.6058 5.0854 -7.3511 C.3 1 LIG1 0.4187 29 C -5.2422 5.5767 -6.0244 C.1 1 LIG1 0.0997 30 H 0.3794 -0.7366 -0.4638 H 1 LIG1 0.0538 31 H -1.3134 -0.3579 -0.3797 H 1 LIG1 0.0538 32 H 1.8364 0.4658 -2.3317 H 1 LIG1 0.0263 33 H 1.0187 2.0149 -2.4800 H 1 LIG1 0.0263 34 H 1.0455 0.9023 -3.8347 H 1 LIG1 0.0263 35 H -0.5603 2.0800 -4.0308 H 1 LIG1 0.1549 36 H 0.4111 -1.4485 -2.5890 H 1 LIG1 0.2109 37 H -2.7269 1.7529 1.1487 H 1 LIG1 0.0637 38 H 0.1983 3.9551 -1.1503 H 1 LIG1 0.0637 39 H -1.1625 3.3022 -5.8579 H 1 LIG1 0.0642 40 H -4.4340 3.4863 0.6219 H 1 LIG1 0.0647 41 H -1.5142 5.6772 -1.6707 H 1 LIG1 0.0647 42 H -4.0170 2.6717 -2.6827 H 1 LIG1 0.0636 43 H -5.5683 4.2126 -3.7571 H 1 LIG1 0.0631 @BOND 1 1 7 2 2 1 8 2 3 1 13 1 4 1 16 1 5 2 25 1 6 3 28 1 7 4 28 1 8 5 28 1 9 6 36 1 10 6 12 1 11 9 15 2 12 10 15 am 13 10 17 1 14 10 35 1 15 11 29 3 16 12 13 1 17 12 14 1 18 12 15 1 19 13 30 1 20 13 31 1 21 14 32 1 22 14 33 1 23 14 34 1 24 16 18 ar 25 16 19 ar 26 17 20 ar 27 17 23 ar 28 18 21 ar 29 18 37 1 30 19 22 ar 31 19 38 1 32 20 24 ar 33 20 39 1 34 21 25 ar 35 21 40 1 36 22 25 ar 37 22 41 1 38 23 27 ar 39 23 42 1 40 24 26 ar 41 24 28 1 42 26 27 ar 43 26 29 1 44 27 43 1 @MOLECULE DONEPEZIL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.4388 1.1203 -1.1018 C.ar 1 LIG1 0.0246 2 C 2.4381 1.1065 -0.0352 C.2 1 LIG1 0.1669 3 C 3.4605 -0.1075 -1.7410 C.ar 1 LIG1 -0.0325 4 C 1.7242 -0.2555 -0.0566 C.3 1 LIG1 0.0264 5 C 4.2946 2.1596 -1.4941 C.ar 1 LIG1 -0.0056 6 C 2.4722 -1.0763 -1.1434 C.3 1 LIG1 -0.0170 7 C 4.3333 -0.3470 -2.8138 C.ar 1 LIG1 -0.0124 8 C 5.1999 1.9459 -2.5592 C.ar 1 LIG1 0.1622 9 N -1.2334 -3.8659 2.6595 N.3 1 LIG1 -0.2981 10 C 5.2122 0.6872 -3.2457 C.ar 1 LIG1 0.1618 11 C 1.6948 -0.9241 1.3347 C.3 1 LIG1 -0.0399 12 O 2.1743 2.0109 0.7555 O.2 1 LIG1 -0.2917 13 C -2.0322 -5.0787 2.8293 C.3 1 LIG1 0.0240 14 C -1.4322 -3.3017 1.3208 C.3 1 LIG1 -0.0005 15 C 0.1804 -4.1995 2.8413 C.3 1 LIG1 -0.0005 16 C 0.8697 -2.2266 1.3976 C.3 1 LIG1 -0.0381 17 O 5.9995 3.0298 -2.8615 O.3 1 LIG1 -0.4914 18 O 6.0565 0.5188 -4.3251 O.3 1 LIG1 -0.4914 19 H 0.7077 -0.0550 -0.3938 H 1 LIG1 0.0384 20 C -3.5323 -4.8351 2.8407 C.ar 1 LIG1 -0.0334 21 C 1.0440 -2.9292 2.7543 C.3 1 LIG1 -0.0373 22 C -0.6345 -1.9950 1.1649 C.3 1 LIG1 -0.0373 23 C 7.2816 2.8109 -3.4305 C.3 1 LIG1 0.0790 24 C 6.0705 -0.7295 -5.0029 C.3 1 LIG1 0.0790 25 C -4.3627 -5.4817 1.9010 C.ar 1 LIG1 -0.0573 26 C -4.1031 -3.9659 3.7948 C.ar 1 LIG1 -0.0573 27 C -5.4935 -3.7412 3.8059 C.ar 1 LIG1 -0.0615 28 C -5.7532 -5.2567 1.9126 C.ar 1 LIG1 -0.0615 29 C -6.3188 -4.3863 2.8645 C.ar 1 LIG1 -0.0617 30 H 4.2689 3.1105 -0.9817 H 1 LIG1 0.0662 31 H 1.7870 -1.4458 -1.9070 H 1 LIG1 0.0320 32 H 3.0098 -1.9272 -0.7235 H 1 LIG1 0.0320 33 H 4.3038 -1.3160 -3.2877 H 1 LIG1 0.0658 34 H 2.7197 -1.1338 1.6450 H 1 LIG1 0.0275 35 H 1.3002 -0.2232 2.0721 H 1 LIG1 0.0275 36 H -1.7792 -5.8040 2.0542 H 1 LIG1 0.0476 37 H -1.7778 -5.5424 3.7834 H 1 LIG1 0.0476 38 H -1.1315 -4.0226 0.5589 H 1 LIG1 0.0427 39 H -2.4891 -3.0890 1.1577 H 1 LIG1 0.0427 40 H 0.3239 -4.6626 3.8184 H 1 LIG1 0.0427 41 H 0.4981 -4.9272 2.0925 H 1 LIG1 0.0427 42 H 1.2331 -2.9067 0.6262 H 1 LIG1 0.0302 43 H 0.7747 -2.2501 3.5647 H 1 LIG1 0.0280 44 H 2.0915 -3.1910 2.9066 H 1 LIG1 0.0280 45 H -0.8076 -1.5928 0.1671 H 1 LIG1 0.0280 46 H -1.0121 -1.2514 1.8684 H 1 LIG1 0.0280 47 H 7.2179 2.6901 -4.5121 H 1 LIG1 0.0660 48 H 7.7832 1.9462 -2.9933 H 1 LIG1 0.0660 49 H 7.9079 3.6822 -3.2400 H 1 LIG1 0.0660 50 H 6.3685 -1.5419 -4.3387 H 1 LIG1 0.0660 51 H 5.0987 -0.9565 -5.4431 H 1 LIG1 0.0660 52 H 6.7962 -0.6873 -5.8149 H 1 LIG1 0.0660 53 H -3.9365 -6.1500 1.1672 H 1 LIG1 0.0621 54 H -3.4734 -3.4681 4.5178 H 1 LIG1 0.0621 55 H -5.9265 -3.0738 4.5363 H 1 LIG1 0.0618 56 H -6.3861 -5.7519 1.1909 H 1 LIG1 0.0618 57 H -7.3850 -4.2140 2.8729 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 5 ar 4 2 4 1 5 2 12 2 6 3 6 1 7 3 7 ar 8 4 11 1 9 4 6 1 10 4 19 1 11 5 8 ar 12 5 30 1 13 6 31 1 14 6 32 1 15 7 10 ar 16 7 33 1 17 8 10 ar 18 8 17 1 19 9 15 1 20 9 13 1 21 9 14 1 22 10 18 1 23 11 16 1 24 11 34 1 25 11 35 1 26 13 20 1 27 13 36 1 28 13 37 1 29 14 22 1 30 14 38 1 31 14 39 1 32 15 21 1 33 15 40 1 34 15 41 1 35 16 21 1 36 16 22 1 37 16 42 1 38 17 23 1 39 18 24 1 40 20 25 ar 41 20 26 ar 42 21 43 1 43 21 44 1 44 22 45 1 45 22 46 1 46 23 47 1 47 23 48 1 48 23 49 1 49 24 50 1 50 24 51 1 51 24 52 1 52 25 28 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 29 ar 57 27 55 1 58 28 29 ar 59 28 56 1 60 29 57 1 @MOLECULE DONEPEZIL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 4.3869 0.1521 -0.6816 C.ar 1 LIG1 0.0246 2 C 4.2127 -0.3061 0.6963 C.2 1 LIG1 0.1669 3 C 3.3725 -0.3526 -1.4763 C.ar 1 LIG1 -0.0325 4 C 2.9767 -1.2220 0.7545 C.3 1 LIG1 0.0264 5 C 5.3884 0.9752 -1.2163 C.ar 1 LIG1 -0.0056 6 C 2.4043 -1.1999 -0.6913 C.3 1 LIG1 -0.0170 7 C 3.3202 -0.0648 -2.8490 C.ar 1 LIG1 -0.0124 8 C 5.3554 1.3008 -2.5920 C.ar 1 LIG1 0.1622 9 N -1.5904 -2.9967 3.0696 N.3 1 LIG1 -0.2981 10 C 4.3234 0.7629 -3.4296 C.ar 1 LIG1 0.1618 11 C 1.9721 -0.7947 1.8507 C.3 1 LIG1 -0.0399 12 O 4.9203 -0.0396 1.6666 O.2 1 LIG1 -0.2917 13 C -2.5116 -3.9950 3.6102 C.3 1 LIG1 0.0240 14 C -0.8410 -3.5479 1.9367 C.3 1 LIG1 -0.0005 15 C -0.6532 -2.5973 4.1206 C.3 1 LIG1 -0.0005 16 C 1.0778 -1.9367 2.3791 C.3 1 LIG1 -0.0381 17 O 6.3824 2.1208 -3.0144 O.3 1 LIG1 -0.4914 18 O 4.3441 1.0383 -4.7824 O.3 1 LIG1 -0.4914 19 H 3.3546 -2.2196 0.9796 H 1 LIG1 0.0384 20 C -3.6467 -4.3633 2.6691 C.ar 1 LIG1 -0.0334 21 C 0.2753 -1.4821 3.6105 C.3 1 LIG1 -0.0373 22 C 0.0861 -2.4782 1.3331 C.3 1 LIG1 -0.0373 23 C 6.1742 2.9805 -4.1249 C.3 1 LIG1 0.0790 24 C 3.3191 0.5083 -5.6108 C.3 1 LIG1 0.0790 25 C -3.8271 -5.7033 2.2661 C.ar 1 LIG1 -0.0573 26 C -4.5297 -3.3681 2.1984 C.ar 1 LIG1 -0.0573 27 C -5.5823 -3.7097 1.3271 C.ar 1 LIG1 -0.0615 28 C -4.8801 -6.0445 1.3948 C.ar 1 LIG1 -0.0615 29 C -5.7575 -5.0480 0.9249 C.ar 1 LIG1 -0.0617 30 H 6.1715 1.3645 -0.5818 H 1 LIG1 0.0662 31 H 1.4094 -0.7559 -0.7398 H 1 LIG1 0.0320 32 H 2.3530 -2.2032 -1.1151 H 1 LIG1 0.0320 33 H 2.5169 -0.4927 -3.4287 H 1 LIG1 0.0658 34 H 2.5227 -0.3936 2.7031 H 1 LIG1 0.0275 35 H 1.3545 0.0309 1.4941 H 1 LIG1 0.0275 36 H -1.9622 -4.8926 3.8992 H 1 LIG1 0.0476 37 H -2.9674 -3.6035 4.5207 H 1 LIG1 0.0476 38 H -0.2612 -4.4161 2.2545 H 1 LIG1 0.0427 39 H -1.5295 -3.8914 1.1642 H 1 LIG1 0.0427 40 H -1.2083 -2.2320 4.9856 H 1 LIG1 0.0427 41 H -0.0685 -3.4560 4.4550 H 1 LIG1 0.0427 42 H 1.7260 -2.7573 2.6907 H 1 LIG1 0.0302 43 H -0.3176 -0.5997 3.3647 H 1 LIG1 0.0280 44 H 0.9547 -1.1837 4.4095 H 1 LIG1 0.0280 45 H 0.6234 -2.9186 0.4944 H 1 LIG1 0.0280 46 H -0.5132 -1.6621 0.9269 H 1 LIG1 0.0280 47 H 5.1749 3.4185 -4.1239 H 1 LIG1 0.0660 48 H 6.3448 2.4577 -5.0662 H 1 LIG1 0.0660 49 H 6.8901 3.8009 -4.0778 H 1 LIG1 0.0660 50 H 3.3253 -0.5825 -5.6065 H 1 LIG1 0.0660 51 H 2.3346 0.8684 -5.3089 H 1 LIG1 0.0660 52 H 3.4859 0.8328 -6.6378 H 1 LIG1 0.0660 53 H -3.1580 -6.4732 2.6214 H 1 LIG1 0.0621 54 H -4.3980 -2.3401 2.5035 H 1 LIG1 0.0621 55 H -6.2549 -2.9451 0.9674 H 1 LIG1 0.0618 56 H -5.0146 -7.0709 1.0868 H 1 LIG1 0.0618 57 H -6.5646 -5.3100 0.2567 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 ar 3 1 5 ar 4 2 4 1 5 2 12 2 6 3 6 1 7 3 7 ar 8 4 11 1 9 4 6 1 10 4 19 1 11 5 8 ar 12 5 30 1 13 6 31 1 14 6 32 1 15 7 10 ar 16 7 33 1 17 8 10 ar 18 8 17 1 19 9 15 1 20 9 13 1 21 9 14 1 22 10 18 1 23 11 16 1 24 11 34 1 25 11 35 1 26 13 20 1 27 13 36 1 28 13 37 1 29 14 22 1 30 14 38 1 31 14 39 1 32 15 21 1 33 15 40 1 34 15 41 1 35 16 21 1 36 16 22 1 37 16 42 1 38 17 23 1 39 18 24 1 40 20 25 ar 41 20 26 ar 42 21 43 1 43 21 44 1 44 22 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-0.2301 C.ar 1 LIG1 -0.0136 17 C -8.8583 -3.9306 0.6648 C.3 1 LIG1 0.0205 18 C -6.3054 -5.2393 0.8386 C.3 1 LIG1 0.0249 19 C -7.3021 -5.1360 2.0097 C.3 1 LIG1 0.0119 20 C -5.0164 -0.6697 0.0292 C.ar 1 LIG1 -0.0006 21 C -1.1230 -0.3647 -0.1278 C.ar 1 LIG1 0.1220 22 C -2.5473 0.0890 -0.1331 C.ar 1 LIG1 0.2037 23 C -5.9792 -1.7069 0.0353 C.ar 1 LIG1 0.1480 24 C -10.3245 -3.8643 0.2210 C.3 1 LIG1 -0.0482 25 C -5.5337 0.7578 0.2017 C.3 1 LIG1 -0.0362 26 C 0.0153 0.5600 -0.0004 C.2 1 LIG1 0.3420 27 H -1.5867 -4.6670 0.2362 H 1 LIG1 0.0528 28 H -2.1573 -5.7260 -1.9957 H 1 LIG1 0.0286 29 H -2.3131 -4.0554 -2.7504 H 1 LIG1 0.0286 30 H 0.0751 -3.5818 -2.1892 H 1 LIG1 0.0286 31 H 0.2310 -5.2421 -1.4152 H 1 LIG1 0.0286 32 H 0.1032 -2.1125 -0.2578 H 1 LIG1 0.0819 33 H -8.0103 -3.1263 -1.1909 H 1 LIG1 0.0479 34 H -8.1359 -4.8599 -1.1609 H 1 LIG1 0.0479 35 H -8.6432 -3.0481 1.2679 H 1 LIG1 0.0473 36 H -3.9474 -4.3915 -0.3308 H 1 LIG1 0.0658 37 H -6.4466 -6.1805 0.3059 H 1 LIG1 0.0476 38 H -5.2895 -5.2530 1.2325 H 1 LIG1 0.0476 39 H -7.1102 -4.2402 2.6021 H 1 LIG1 0.0439 40 H -7.1840 -5.9910 2.6756 H 1 LIG1 0.0439 41 H -9.3186 -5.0798 2.2798 H 1 LIG1 0.1223 42 H -10.5041 -2.9813 -0.3930 H 1 LIG1 0.0245 43 H -10.6033 -4.7396 -0.3670 H 1 LIG1 0.0245 44 H -10.9955 -3.8092 1.0787 H 1 LIG1 0.0245 45 H -6.6096 0.8074 0.3638 H 1 LIG1 0.0279 46 H -5.0684 1.2332 1.0654 H 1 LIG1 0.0279 47 H -5.3221 1.3511 -0.6881 H 1 LIG1 0.0279 48 H 1.9465 0.5726 0.0173 H 1 LIG1 0.2954 @BOND 1 1 23 1 2 2 22 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 ar 8 5 12 ar 9 6 14 1 10 6 15 1 11 6 18 1 12 7 17 1 13 7 19 1 14 7 41 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 13 ar 24 11 16 ar 25 12 21 ar 26 12 32 1 27 13 20 ar 28 13 22 ar 29 14 16 ar 30 14 23 ar 31 15 17 1 32 15 33 1 33 15 34 1 34 16 36 1 35 17 24 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 23 ar 43 20 25 1 44 21 22 ar 45 21 26 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @MOLECULE GREPAFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -7.2179 -0.8583 0.3441 F 1 LIG1 -0.2032 2 O -2.5899 1.4356 -0.4326 O.2 1 LIG1 -0.2863 3 O 1.3636 -0.1688 -0.3034 O.3 1 LIG1 -0.4770 4 O 0.1920 1.7571 -0.2642 O.2 1 LIG1 -0.2449 5 N -1.9213 -2.5752 -0.2464 N.ar 1 LIG1 -0.3425 6 N -6.6339 -3.6734 0.3461 N.pl3 1 LIG1 -0.3249 7 N -8.7204 -5.5134 1.0162 N.3 1 LIG1 -0.3105 8 C -1.6661 -4.0121 -0.3509 C.3 1 LIG1 0.0347 9 C -2.0899 -4.7668 -1.5945 C.3 1 LIG1 -0.0302 10 C -0.6264 -4.5397 -1.3200 C.3 1 LIG1 -0.0302 11 C -3.2595 -2.1454 -0.1028 C.ar 1 LIG1 0.0552 12 C -0.8774 -1.6676 -0.2472 C.ar 1 LIG1 0.0231 13 C -3.5514 -0.7498 -0.1205 C.ar 1 LIG1 0.0517 14 C -5.6521 -2.6711 0.1993 C.ar 1 LIG1 0.0677 15 C -8.0104 -3.4299 -0.0721 C.3 1 LIG1 0.0274 16 C -4.3126 -3.0759 0.0631 C.ar 1 LIG1 -0.0136 17 C -8.7617 -4.7678 -0.2415 C.3 1 LIG1 0.0205 18 C -6.5359 -4.5014 1.5441 C.3 1 LIG1 0.0249 19 C -7.3296 -5.8087 1.3534 C.3 1 LIG1 0.0119 20 C -4.9117 -0.3291 0.0326 C.ar 1 LIG1 -0.0006 21 C -1.0145 -0.3226 -0.2647 C.ar 1 LIG1 0.1220 22 C -2.4043 0.2277 -0.2854 C.ar 1 LIG1 0.2037 23 C -5.9419 -1.2875 0.1845 C.ar 1 LIG1 0.1480 24 C -10.2273 -4.5551 -0.6398 C.3 1 LIG1 -0.0482 25 C -5.3245 1.1420 0.0548 C.3 1 LIG1 -0.0362 26 C 0.1874 0.5273 -0.2763 C.2 1 LIG1 0.3420 27 H -1.7554 -4.5103 0.6128 H 1 LIG1 0.0528 28 H -2.4733 -5.7765 -1.4630 H 1 LIG1 0.0286 29 H -2.5417 -4.1975 -2.4047 H 1 LIG1 0.0286 30 H -0.1088 -3.8336 -1.9665 H 1 LIG1 0.0286 31 H -0.0390 -5.4003 -1.0070 H 1 LIG1 0.0286 32 H 0.0856 -2.1565 -0.2222 H 1 LIG1 0.0819 33 H -8.5175 -2.8174 0.6747 H 1 LIG1 0.0479 34 H -8.0189 -2.8787 -1.0133 H 1 LIG1 0.0479 35 H -8.2750 -5.3608 -1.0177 H 1 LIG1 0.0473 36 H -4.1130 -4.1361 0.0805 H 1 LIG1 0.0658 37 H -5.4981 -4.7382 1.7782 H 1 LIG1 0.0476 38 H -6.9304 -3.9429 2.3941 H 1 LIG1 0.0476 39 H -7.3045 -6.3975 2.2705 H 1 LIG1 0.0439 40 H -6.8806 -6.4196 0.5689 H 1 LIG1 0.0439 41 H -9.2333 -6.3772 0.9126 H 1 LIG1 0.1223 42 H -10.2988 -4.0127 -1.5829 H 1 LIG1 0.0245 43 H -10.7445 -5.5064 -0.7686 H 1 LIG1 0.0245 44 H -10.7661 -3.9804 0.1146 H 1 LIG1 0.0245 45 H -6.3877 1.2857 0.2419 H 1 LIG1 0.0279 46 H -4.7961 1.6774 0.8439 H 1 LIG1 0.0279 47 H -5.1068 1.6145 -0.9033 H 1 LIG1 0.0279 48 H 2.1145 0.4045 -0.3112 H 1 LIG1 0.2954 @BOND 1 1 23 1 2 2 22 2 3 3 26 1 4 3 48 1 5 4 26 2 6 5 8 1 7 5 11 ar 8 5 12 ar 9 6 14 1 10 6 15 1 11 6 18 1 12 7 17 1 13 7 19 1 14 7 41 1 15 8 9 1 16 8 10 1 17 8 27 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 30 1 22 10 31 1 23 11 13 ar 24 11 16 ar 25 12 21 ar 26 12 32 1 27 13 20 ar 28 13 22 ar 29 14 16 ar 30 14 23 ar 31 15 17 1 32 15 33 1 33 15 34 1 34 16 36 1 35 17 24 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 23 ar 43 20 25 1 44 21 22 ar 45 21 26 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 @MOLECULE THALIDOMIDE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0858 -0.2448 2.7489 O.2 1 LIG1 -0.2733 2 O -2.0708 1.6264 0.1294 O.2 1 LIG1 -0.2695 3 O 2.5009 2.1900 0.3653 O.2 1 LIG1 -0.2695 4 O -2.6135 -2.6773 -0.0410 O.2 1 LIG1 -0.2754 5 N 0.2630 1.5184 0.2986 N.am 1 LIG1 -0.2220 6 N -1.3148 -1.4486 1.3124 N.am 1 LIG1 -0.2548 7 C 0.4829 0.0617 0.4421 C.3 1 LIG1 0.1109 8 C 0.3312 -0.6969 -0.8952 C.3 1 LIG1 -0.0170 9 C -1.0890 -1.2179 -1.1580 C.3 1 LIG1 0.0265 10 C -0.3375 -0.5657 1.5894 C.2 1 LIG1 0.2402 11 C -0.9488 2.1303 0.1549 C.2 1 LIG1 0.2545 12 C 1.2933 2.4092 0.2751 C.2 1 LIG1 0.2545 13 C -0.6725 3.5811 0.0312 C.ar 1 LIG1 0.0494 14 C 0.6859 3.7503 0.1045 C.ar 1 LIG1 0.0494 15 C -1.7225 -1.8418 0.0918 C.2 1 LIG1 0.2193 16 C -1.5549 4.6615 -0.1331 C.ar 1 LIG1 -0.0489 17 C 1.2898 5.0156 0.0200 C.ar 1 LIG1 -0.0489 18 C -0.9790 5.9517 -0.2216 C.ar 1 LIG1 -0.0610 19 C 0.4286 6.1268 -0.1458 C.ar 1 LIG1 -0.0610 20 H 1.5195 -0.0901 0.7488 H 1 LIG1 0.0602 21 H 0.6564 -0.0717 -1.7277 H 1 LIG1 0.0293 22 H 1.0119 -1.5497 -0.8897 H 1 LIG1 0.0293 23 H -1.7321 -0.4061 -1.4964 H 1 LIG1 0.0359 24 H -1.0727 -1.9520 -1.9643 H 1 LIG1 0.0359 25 H -1.7962 -1.8530 2.1016 H 1 LIG1 0.1575 26 H -2.6238 4.5152 -0.1894 H 1 LIG1 0.0625 27 H 2.3618 5.1357 0.0789 H 1 LIG1 0.0625 28 H -1.6178 6.8133 -0.3482 H 1 LIG1 0.0618 29 H 0.8472 7.1201 -0.2156 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 11 2 3 3 12 2 4 4 15 2 5 5 11 am 6 5 12 am 7 5 7 1 8 6 10 am 9 6 15 am 10 6 25 1 11 7 8 1 12 7 10 1 13 7 20 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 15 1 18 9 23 1 19 9 24 1 20 11 13 1 21 12 14 1 22 13 14 ar 23 13 16 ar 24 14 17 ar 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 19 ar 30 18 28 1 31 19 29 1 @MOLECULE THALIDOMIDE 29 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6541 -0.3265 -2.1557 O.2 1 LIG1 -0.2733 2 O 2.4187 2.1754 -0.5432 O.2 1 LIG1 -0.2695 3 O -1.9686 1.6586 0.7827 O.2 1 LIG1 -0.2695 4 O -2.4518 -2.6311 1.2423 O.2 1 LIG1 -0.2754 5 N 0.2599 1.5252 0.0737 N.am 1 LIG1 -0.2220 6 N -1.5093 -1.4651 -0.4250 N.am 1 LIG1 -0.2548 7 C 0.4413 0.0622 -0.0610 C.3 1 LIG1 0.1109 8 C 0.6094 -0.6440 1.3027 C.3 1 LIG1 -0.0170 9 C -0.7087 -1.1430 1.9121 C.3 1 LIG1 0.0265 10 C -0.6255 -0.6013 -0.9580 C.2 1 LIG1 0.2402 11 C 1.2660 2.4077 -0.1801 C.2 1 LIG1 0.2545 12 C -0.8846 2.1519 0.4746 C.2 1 LIG1 0.2545 13 C 0.7146 3.7592 0.0767 C.ar 1 LIG1 0.0494 14 C -0.5883 3.6041 0.4739 C.ar 1 LIG1 0.0494 15 C -1.6179 -1.8085 0.8715 C.2 1 LIG1 0.2193 16 C 1.3202 5.0218 -0.0321 C.ar 1 LIG1 -0.0489 17 C -1.4083 4.6971 0.7993 C.ar 1 LIG1 -0.0489 18 C 0.5212 6.1455 0.2886 C.ar 1 LIG1 -0.0610 19 C -0.8288 5.9848 0.7000 C.ar 1 LIG1 -0.0610 20 H 1.3767 -0.1095 -0.5969 H 1 LIG1 0.0602 21 H 1.2704 -1.5019 1.1702 H 1 LIG1 0.0293 22 H 1.1208 0.0095 2.0105 H 1 LIG1 0.0293 23 H -0.5023 -1.8462 2.7197 H 1 LIG1 0.0359 24 H -1.2548 -0.3138 2.3606 H 1 LIG1 0.0359 25 H -2.1625 -1.8950 -1.0626 H 1 LIG1 0.1575 26 H 2.3482 5.1308 -0.3459 H 1 LIG1 0.0625 27 H -2.4338 4.5617 1.1109 H 1 LIG1 0.0625 28 H 0.9436 7.1373 0.2197 H 1 LIG1 0.0618 29 H -1.4207 6.8559 0.9400 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 11 2 3 3 12 2 4 4 15 2 5 5 11 am 6 5 12 am 7 5 7 1 8 6 10 am 9 6 15 am 10 6 25 1 11 7 8 1 12 7 10 1 13 7 20 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 15 1 18 9 23 1 19 9 24 1 20 11 13 1 21 12 14 1 22 13 14 ar 23 13 16 ar 24 14 17 ar 25 16 18 ar 26 16 26 1 27 17 19 ar 28 17 27 1 29 18 19 ar 30 18 28 1 31 19 29 1 @MOLECULE EPINASTINE 34 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1006 1.6895 0.1784 N.pl3 1 LIG1 -0.1823 2 N -2.3101 1.1738 0.1571 N.2 1 LIG1 -0.1133 3 N -1.6652 3.4034 -0.2990 N.pl3 1 LIG1 -0.2513 4 C -0.1278 0.2423 0.3011 C.3 1 LIG1 0.1360 5 C 0.7680 -0.4935 1.3078 C.ar 1 LIG1 -0.0057 6 C -1.6220 -0.0429 0.5301 C.3 1 LIG1 0.1405 7 C 1.1384 2.3437 0.1605 C.ar 1 LIG1 0.0985 8 C 1.4828 0.1383 2.3638 C.ar 1 LIG1 -0.0366 9 C 1.4617 1.6423 2.5636 C.3 1 LIG1 0.0010 10 C 1.9416 2.3606 1.3197 C.ar 1 LIG1 -0.0065 11 C -1.4124 2.0829 0.0112 C.cat 1 LIG1 0.3700 12 C 0.8570 -1.8967 1.1693 C.ar 1 LIG1 -0.0551 13 C 2.2592 -0.6424 3.2484 C.ar 1 LIG1 -0.0579 14 C 1.5853 2.9923 -1.0103 C.ar 1 LIG1 -0.0247 15 C 3.1859 3.0250 1.3070 C.ar 1 LIG1 -0.0552 16 C 1.6334 -2.6666 2.0542 C.ar 1 LIG1 -0.0614 17 C 2.3349 -2.0385 3.0969 C.ar 1 LIG1 -0.0615 18 C 2.8271 3.6564 -1.0215 C.ar 1 LIG1 -0.0587 19 C 3.6269 3.6733 0.1373 C.ar 1 LIG1 -0.0613 20 H 0.1437 -0.1346 -0.6866 H 1 LIG1 0.0760 21 H -1.8262 -0.2556 1.5810 H 1 LIG1 0.0730 22 H -1.9641 -0.8978 -0.0540 H 1 LIG1 0.0730 23 H 0.4485 1.9612 2.8119 H 1 LIG1 0.0363 24 H 2.0842 1.9241 3.4137 H 1 LIG1 0.0363 25 H 0.3193 -2.3936 0.3749 H 1 LIG1 0.0621 26 H 2.8084 -0.1716 4.0506 H 1 LIG1 0.0620 27 H 0.9760 2.9819 -1.9023 H 1 LIG1 0.0650 28 H 3.8072 3.0364 2.1905 H 1 LIG1 0.0621 29 H 1.6888 -3.7385 1.9334 H 1 LIG1 0.0618 30 H 2.9325 -2.6257 3.7785 H 1 LIG1 0.0618 31 H 3.1662 4.1520 -1.9191 H 1 LIG1 0.0619 32 H 4.5801 4.1812 0.1281 H 1 LIG1 0.0618 33 H -0.9419 4.1005 -0.4000 H 1 LIG1 0.2412 34 H -2.5951 3.7716 -0.4369 H 1 LIG1 0.2412 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 11 2 6 3 11 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 6 1 11 4 20 1 12 5 8 ar 13 5 12 ar 14 6 21 1 15 6 22 1 16 7 10 ar 17 7 14 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 23 1 22 9 24 1 23 10 15 ar 24 12 16 ar 25 12 25 1 26 13 17 ar 27 13 26 1 28 14 18 ar 29 14 27 1 30 15 19 ar 31 15 28 1 32 16 17 ar 33 16 29 1 34 17 30 1 35 18 19 ar 36 18 31 1 37 19 32 1 @MOLECULE EPINASTINE 34 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N -0.1811 1.6792 0.3251 N.pl3 1 LIG1 -0.1823 2 N -2.3200 1.0721 -0.2019 N.2 1 LIG1 -0.1133 3 N -1.5746 3.2040 -0.8727 N.pl3 1 LIG1 -0.2513 4 C -0.5304 0.5735 1.2107 C.3 1 LIG1 0.1360 5 C 0.5623 -0.3797 1.6999 C.ar 1 LIG1 -0.0057 6 C -1.7365 -0.0475 0.4941 C.3 1 LIG1 0.1405 7 C 1.0822 2.3257 0.3479 C.ar 1 LIG1 0.0985 8 C 1.5976 0.1460 2.5033 C.ar 1 LIG1 -0.0366 9 C 1.6429 1.6366 2.7681 C.3 1 LIG1 0.0010 10 C 1.9499 2.3732 1.4792 C.ar 1 LIG1 -0.0065 11 C -1.4028 1.9735 -0.2710 C.cat 1 LIG1 0.3700 12 C 0.5399 -1.7687 1.4296 C.ar 1 LIG1 -0.0551 13 C 2.6040 -0.6989 3.0162 C.ar 1 LIG1 -0.0579 14 C 1.5165 2.9564 -0.8448 C.ar 1 LIG1 -0.0247 15 C 3.1745 3.0740 1.4048 C.ar 1 LIG1 -0.0552 16 C 1.5454 -2.6108 1.9426 C.ar 1 LIG1 -0.0614 17 C 2.5776 -2.0772 2.7357 C.ar 1 LIG1 -0.0615 18 C 2.7387 3.6488 -0.9120 C.ar 1 LIG1 -0.0587 19 C 3.5667 3.7163 0.2187 C.ar 1 LIG1 -0.0613 20 H -0.9335 1.0302 2.1167 H 1 LIG1 0.0760 21 H -2.4363 -0.5070 1.1927 H 1 LIG1 0.0730 22 H -1.4466 -0.7939 -0.2464 H 1 LIG1 0.0730 23 H 0.7035 1.9919 3.1911 H 1 LIG1 0.0363 24 H 2.4030 1.8515 3.5203 H 1 LIG1 0.0363 25 H -0.2426 -2.2167 0.8382 H 1 LIG1 0.0621 26 H 3.4025 -0.2931 3.6199 H 1 LIG1 0.0620 27 H 0.9092 2.9125 -1.7365 H 1 LIG1 0.0650 28 H 3.8339 3.1096 2.2597 H 1 LIG1 0.0621 29 H 1.5218 -3.6695 1.7303 H 1 LIG1 0.0618 30 H 3.3485 -2.7241 3.1278 H 1 LIG1 0.0618 31 H 3.0406 4.1254 -1.8330 H 1 LIG1 0.0619 32 H 4.5075 4.2447 0.1724 H 1 LIG1 0.0618 33 H -0.8596 3.9163 -0.8999 H 1 LIG1 0.2412 34 H -2.4376 3.4894 -1.3122 H 1 LIG1 0.2412 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 11 2 6 3 11 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 6 1 11 4 20 1 12 5 8 ar 13 5 12 ar 14 6 21 1 15 6 22 1 16 7 10 ar 17 7 14 ar 18 8 9 1 19 8 13 ar 20 9 10 1 21 9 23 1 22 9 24 1 23 10 15 ar 24 12 16 ar 25 12 25 1 26 13 17 ar 27 13 26 1 28 14 18 ar 29 14 27 1 30 15 19 ar 31 15 28 1 32 16 17 ar 33 16 29 1 34 17 30 1 35 18 19 ar 36 18 31 1 37 19 32 1 @MOLECULE LACTIC ACID 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3214 1.5323 -0.1928 C.3 1 LIG1 -0.0285 2 C 0.0452 0.0612 0.1575 C.3 1 LIG1 0.1486 3 O -1.3548 -0.1244 0.2416 O.3 1 LIG1 -0.3809 4 C 0.7225 -0.3530 1.4724 C.2 1 LIG1 0.3333 5 O 2.0808 -0.2686 1.3805 O.3 1 LIG1 -0.4788 6 O 0.1137 -0.7218 2.4758 O.2 1 LIG1 -0.2481 7 H 0.4226 -0.5813 -0.6388 H 1 LIG1 0.0707 8 H -0.1660 1.8101 -1.1278 H 1 LIG1 0.0260 9 H -0.0465 2.2035 0.5844 H 1 LIG1 0.0260 10 H 1.3884 1.7205 -0.3173 H 1 LIG1 0.0260 11 H -1.7411 0.1139 -0.5871 H 1 LIG1 0.2105 12 H 2.5066 -0.5248 2.1839 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 4 5 1 10 4 6 2 11 5 12 1 @MOLECULE LACTIC ACID 12 11 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4111 1.4524 -0.3105 C.3 1 LIG1 -0.0285 2 C -0.2128 0.4753 0.6984 C.3 1 LIG1 0.1486 3 O -1.2198 -0.2704 0.0425 O.3 1 LIG1 -0.3809 4 C 0.8339 -0.4670 1.3084 C.2 1 LIG1 0.3333 5 O 1.7421 0.2166 2.0621 O.3 1 LIG1 -0.4788 6 O 0.8472 -1.6841 1.1310 O.2 1 LIG1 -0.2481 7 H -0.6839 1.0362 1.5065 H 1 LIG1 0.0707 8 H -0.3481 2.1083 -0.7378 H 1 LIG1 0.0260 9 H 1.1598 2.0894 0.1617 H 1 LIG1 0.0260 10 H 0.8944 0.9248 -1.1339 H 1 LIG1 0.0260 11 H -0.8130 -0.7846 -0.6383 H 1 LIG1 0.2105 12 H 2.3914 -0.3551 2.4417 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 4 1 7 2 7 1 8 3 11 1 9 4 5 1 10 4 6 2 11 5 12 1 @MOLECULE LENALIDOMIDE 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6840 1.9805 -1.9350 O.2 1 LIG1 -0.2699 2 O 2.8664 0.4218 -1.9958 O.2 1 LIG1 -0.2734 3 O -0.6267 -2.3289 -2.5605 O.2 1 LIG1 -0.2754 4 N 0.8931 1.8977 -0.2212 N.am 1 LIG1 -0.2815 5 N 1.1026 -0.9412 -2.2268 N.am 1 LIG1 -0.2548 6 N 1.8778 5.6587 1.9890 N.pl3 1 LIG1 -0.3577 7 C 1.3064 0.4863 -0.1803 C.3 1 LIG1 0.1036 8 C 0.2289 -0.4293 0.4400 C.3 1 LIG1 -0.0175 9 C 1.5045 2.8502 0.7263 C.3 1 LIG1 0.0433 10 C 0.8252 4.1501 0.3832 C.ar 1 LIG1 0.0026 11 C -0.0143 2.4888 -1.0373 C.2 1 LIG1 0.2479 12 C -0.7659 -1.0028 -0.5799 C.3 1 LIG1 0.0265 13 C -0.0601 3.9184 -0.6513 C.ar 1 LIG1 0.0433 14 C 1.8128 -0.0231 -1.5454 C.2 1 LIG1 0.2398 15 C -0.0775 -1.4774 -1.8656 C.2 1 LIG1 0.2193 16 C 0.9830 5.4296 0.9451 C.ar 1 LIG1 0.0300 17 C -0.8492 4.9452 -1.1978 C.ar 1 LIG1 -0.0492 18 C 0.2000 6.4812 0.4135 C.ar 1 LIG1 -0.0407 19 C -0.7079 6.2405 -0.6487 C.ar 1 LIG1 -0.0593 20 H 2.1695 0.4413 0.4860 H 1 LIG1 0.0597 21 H 0.7271 -1.2628 0.9374 H 1 LIG1 0.0292 22 H -0.3111 0.0985 1.2271 H 1 LIG1 0.0292 23 H 1.3015 2.5653 1.7593 H 1 LIG1 0.0515 24 H 2.5819 2.9233 0.5729 H 1 LIG1 0.0515 25 H -1.3185 -1.8310 -0.1349 H 1 LIG1 0.0359 26 H -1.5070 -0.2507 -0.8485 H 1 LIG1 0.0359 27 H 1.4937 -1.2577 -3.1014 H 1 LIG1 0.1575 28 H -1.5384 4.7529 -2.0073 H 1 LIG1 0.0625 29 H 0.2907 7.4792 0.8170 H 1 LIG1 0.0636 30 H -1.2977 7.0550 -1.0426 H 1 LIG1 0.0618 31 H 2.4913 4.9302 2.3246 H 1 LIG1 0.1423 32 H 2.0411 6.5897 2.3447 H 1 LIG1 0.1423 @BOND 1 1 11 2 2 2 14 2 3 3 15 2 4 4 9 1 5 4 11 am 6 4 7 1 7 5 14 am 8 5 15 am 9 5 27 1 10 6 16 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 12 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 13 ar 23 10 16 ar 24 11 13 1 25 12 15 1 26 12 25 1 27 12 26 1 28 13 17 ar 29 16 18 ar 30 17 19 ar 31 17 28 1 32 18 19 ar 33 18 29 1 34 19 30 1 @MOLECULE LENALIDOMIDE 32 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3139 1.3883 1.4003 O.2 1 LIG1 -0.2699 2 O 3.1806 0.2302 -0.9405 O.2 1 LIG1 -0.2734 3 O 0.2823 -2.8717 0.4966 O.2 1 LIG1 -0.2754 4 N 0.7172 2.0013 -0.8117 N.am 1 LIG1 -0.2815 5 N 1.6908 -1.2945 -0.2491 N.am 1 LIG1 -0.2548 6 N 0.7266 6.3438 -1.8804 N.pl3 1 LIG1 -0.3577 7 C 0.9073 0.7209 -1.5110 C.3 1 LIG1 0.1036 8 C -0.4169 -0.0473 -1.7119 C.3 1 LIG1 -0.0175 9 C 0.8170 3.2578 -1.5797 C.3 1 LIG1 0.0433 10 C 0.5538 4.3123 -0.5366 C.ar 1 LIG1 0.0026 11 C 0.4467 2.2154 0.4998 C.2 1 LIG1 0.2479 12 C -0.7640 -1.0050 -0.5626 C.3 1 LIG1 0.0265 13 C 0.3394 3.6827 0.6739 C.ar 1 LIG1 0.0433 14 C 2.0121 -0.1454 -0.8720 C.2 1 LIG1 0.2398 15 C 0.4549 -1.7963 -0.0721 C.2 1 LIG1 0.2193 16 C 0.5094 5.7128 -0.6566 C.ar 1 LIG1 0.0300 17 C 0.0663 4.4046 1.8485 C.ar 1 LIG1 -0.0492 18 C 0.2358 6.4634 0.5110 C.ar 1 LIG1 -0.0407 19 C 0.0163 5.8144 1.7524 C.ar 1 LIG1 -0.0593 20 H 1.2730 0.9705 -2.5085 H 1 LIG1 0.0597 21 H -1.2400 0.6499 -1.8738 H 1 LIG1 0.0292 22 H -0.3435 -0.6296 -2.6317 H 1 LIG1 0.0292 23 H 1.8113 3.3790 -2.0114 H 1 LIG1 0.0515 24 H 0.0681 3.2976 -2.3715 H 1 LIG1 0.0515 25 H -1.1713 -0.4498 0.2817 H 1 LIG1 0.0359 26 H -1.5452 -1.6972 -0.8786 H 1 LIG1 0.0359 27 H 2.4556 -1.8339 0.1278 H 1 LIG1 0.1575 28 H -0.0996 3.9019 2.7903 H 1 LIG1 0.0625 29 H 0.1925 7.5417 0.4619 H 1 LIG1 0.0636 30 H -0.1911 6.4030 2.6338 H 1 LIG1 0.0618 31 H 0.9933 5.8201 -2.7015 H 1 LIG1 0.1423 32 H 0.7634 7.3505 -1.9519 H 1 LIG1 0.1423 @BOND 1 1 11 2 2 2 14 2 3 3 15 2 4 4 9 1 5 4 11 am 6 4 7 1 7 5 14 am 8 5 15 am 9 5 27 1 10 6 16 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 12 1 17 8 21 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 13 ar 23 10 16 ar 24 11 13 1 25 12 15 1 26 12 25 1 27 12 26 1 28 13 17 ar 29 16 18 ar 30 17 19 ar 31 17 28 1 32 18 19 ar 33 18 29 1 34 19 30 1 @MOLECULE PALIPERIDONE 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.8483 3.5578 0.6666 F 1 LIG1 -0.2054 2 O 0.1988 2.1513 -0.1247 O.2 1 LIG1 -0.3543 3 O 2.3290 -12.8938 0.0285 O.3 1 LIG1 -0.3841 4 O 3.6786 -7.8858 -1.9205 O.2 1 LIG1 -0.2673 5 N 1.3852 -4.2497 -0.7687 N.3 1 LIG1 -0.3020 6 N 2.7880 -9.9355 -1.5119 N.ar 1 LIG1 -0.2944 7 N -0.3302 0.8513 -0.3574 N.ar 1 LIG1 -0.0818 8 N 0.9949 -10.2003 0.0284 N.ar 1 LIG1 -0.2357 9 C 0.4400 -1.4786 -0.5471 C.3 1 LIG1 0.0075 10 C 1.1562 -2.0151 -1.7955 C.3 1 LIG1 -0.0318 11 C 0.8288 -2.3242 0.6749 C.3 1 LIG1 -0.0318 12 C 0.9190 -3.5268 -1.9555 C.3 1 LIG1 -0.0005 13 C 0.6073 -3.8219 0.4002 C.3 1 LIG1 -0.0005 14 C 1.2304 -5.6853 -1.0018 C.3 1 LIG1 0.0031 15 C 0.6899 -0.0065 -0.3298 C.ar 1 LIG1 0.0945 16 C 2.0485 -6.5279 -0.0047 C.3 1 LIG1 -0.0080 17 C 1.9456 -8.0213 -0.3062 C.ar 1 LIG1 0.0393 18 C 3.6631 -10.5293 -2.5514 C.3 1 LIG1 0.0279 19 C 1.7714 -12.2269 -1.0873 C.3 1 LIG1 0.1129 20 C 3.8406 -12.0472 -2.4772 C.3 1 LIG1 -0.0321 21 C 2.4755 -12.7037 -2.3607 C.3 1 LIG1 -0.0182 22 C 1.8175 -10.7160 -0.8257 C.ar 1 LIG1 0.1413 23 C 1.8800 0.7172 -0.0817 C.ar 1 LIG1 0.0447 24 C 2.8759 -8.5867 -1.3000 C.ar 1 LIG1 0.2576 25 C 1.0488 -8.8360 0.3102 C.ar 1 LIG1 0.0487 26 C 1.5707 2.0737 0.0471 C.ar 1 LIG1 0.1702 27 C 3.2242 0.3008 0.0440 C.ar 1 LIG1 -0.0464 28 C 0.0487 -8.3389 1.3394 C.3 1 LIG1 -0.0219 29 C 2.5371 3.0589 0.2984 C.ar 1 LIG1 0.0192 30 C 4.2185 1.2742 0.2974 C.ar 1 LIG1 -0.0256 31 C 3.8798 2.6433 0.4240 C.ar 1 LIG1 0.1270 32 H -0.6296 -1.6267 -0.7074 H 1 LIG1 0.0366 33 H 0.8024 -1.4898 -2.6833 H 1 LIG1 0.0284 34 H 2.2279 -1.8262 -1.7313 H 1 LIG1 0.0284 35 H 1.8745 -2.1597 0.9356 H 1 LIG1 0.0284 36 H 0.2425 -2.0176 1.5418 H 1 LIG1 0.0284 37 H 1.4601 -3.8769 -2.8355 H 1 LIG1 0.0427 38 H -0.1390 -3.7301 -2.1296 H 1 LIG1 0.0427 39 H -0.4531 -4.0246 0.2411 H 1 LIG1 0.0427 40 H 0.9066 -4.3808 1.2855 H 1 LIG1 0.0427 41 H 0.1756 -5.9632 -0.9760 H 1 LIG1 0.0430 42 H 1.5877 -5.9200 -2.0056 H 1 LIG1 0.0430 43 H 3.0951 -6.2202 -0.0273 H 1 LIG1 0.0328 44 H 1.7254 -6.3459 1.0182 H 1 LIG1 0.0328 45 H 3.2473 -10.2663 -3.5256 H 1 LIG1 0.0493 46 H 4.6608 -10.0875 -2.5167 H 1 LIG1 0.0493 47 H 0.7255 -12.5310 -1.1488 H 1 LIG1 0.0674 48 H 4.3605 -12.4072 -3.3655 H 1 LIG1 0.0283 49 H 4.4633 -12.3130 -1.6218 H 1 LIG1 0.0283 50 H 2.5679 -13.7905 -2.3661 H 1 LIG1 0.0295 51 H 1.8741 -12.4425 -3.2327 H 1 LIG1 0.0295 52 H 3.4952 -0.7400 -0.0504 H 1 LIG1 0.0626 53 H -0.6787 -9.1120 1.5901 H 1 LIG1 0.0293 54 H -0.5008 -7.4770 0.9601 H 1 LIG1 0.0293 55 H 0.5602 -8.0494 2.2575 H 1 LIG1 0.0293 56 H 1.8608 -12.6183 0.8025 H 1 LIG1 0.2104 57 H 2.2619 4.0989 0.3921 H 1 LIG1 0.0684 58 H 5.2501 0.9695 0.3958 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 7 ar 3 2 26 ar 4 3 56 1 5 3 19 1 6 4 24 2 7 5 12 1 8 5 13 1 9 5 14 1 10 6 18 1 11 6 22 ar 12 6 24 ar 13 7 15 ar 14 8 22 ar 15 8 25 ar 16 9 10 1 17 9 11 1 18 9 15 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 13 1 24 11 35 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 16 1 31 14 41 1 32 14 42 1 33 15 23 ar 34 16 17 1 35 16 43 1 36 16 44 1 37 17 24 ar 38 17 25 ar 39 18 20 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 22 1 44 19 47 1 45 20 21 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 23 26 ar 51 23 27 ar 52 25 28 1 53 26 29 ar 54 27 30 ar 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 31 ar 60 29 57 1 61 30 31 ar 62 30 58 1 @MOLECULE PALIPERIDONE 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 4.9132 3.6037 0.4773 F 1 LIG1 -0.2054 2 O 0.2570 2.1979 -0.2752 O.2 1 LIG1 -0.3543 3 O 0.5107 -12.3991 -1.7058 O.3 1 LIG1 -0.3841 4 O 3.7172 -7.9164 -1.7128 O.2 1 LIG1 -0.2673 5 N 1.4094 -4.2265 -0.7149 N.3 1 LIG1 -0.3020 6 N 2.7454 -9.9317 -1.3186 N.ar 1 LIG1 -0.2944 7 N -0.2788 0.8941 -0.4674 N.ar 1 LIG1 -0.0818 8 N 0.9863 -10.1474 0.2677 N.ar 1 LIG1 -0.2357 9 C 0.4790 -1.4447 -0.5823 C.3 1 LIG1 0.0075 10 C 1.1936 -2.0243 -1.8122 C.3 1 LIG1 -0.0318 11 C 0.8618 -2.2533 0.6664 C.3 1 LIG1 -0.0318 12 C 0.9485 -3.5390 -1.9245 C.3 1 LIG1 -0.0005 13 C 0.6325 -3.7577 0.4389 C.3 1 LIG1 -0.0005 14 C 1.2469 -5.6679 -0.9027 C.3 1 LIG1 0.0031 15 C 0.7366 0.0321 -0.4114 C.ar 1 LIG1 0.0945 16 C 2.0589 -6.4833 0.1214 C.3 1 LIG1 -0.0080 17 C 1.9475 -7.9848 -0.1345 C.ar 1 LIG1 0.0393 18 C 3.7217 -10.5853 -2.2244 C.3 1 LIG1 0.0279 19 C 1.6539 -12.1872 -0.8991 C.3 1 LIG1 0.1129 20 C 3.3270 -11.9712 -2.7393 C.3 1 LIG1 -0.0321 21 C 2.8699 -12.8295 -1.5718 C.3 1 LIG1 -0.0182 22 C 1.7766 -10.6871 -0.6021 C.ar 1 LIG1 0.1413 23 C 1.9303 0.7569 -0.1847 C.ar 1 LIG1 0.0447 24 C 2.8704 -8.5845 -1.1151 C.ar 1 LIG1 0.2576 25 C 1.0565 -8.7778 0.5174 C.ar 1 LIG1 0.0487 26 C 1.6282 2.1185 -0.0992 C.ar 1 LIG1 0.1702 27 C 3.2721 0.3375 -0.0441 C.ar 1 LIG1 -0.0464 28 C 0.0702 -8.2472 1.5432 C.3 1 LIG1 -0.0219 29 C 2.5997 3.1059 0.1219 C.ar 1 LIG1 0.0192 30 C 4.2714 1.3130 0.1797 C.ar 1 LIG1 -0.0256 31 C 3.9399 2.6873 0.2624 C.ar 1 LIG1 0.1270 32 H -0.5912 -1.5921 -0.7393 H 1 LIG1 0.0366 33 H 0.8437 -1.5255 -2.7166 H 1 LIG1 0.0284 34 H 2.2663 -1.8392 -1.7526 H 1 LIG1 0.0284 35 H 1.9080 -2.0863 0.9230 H 1 LIG1 0.0284 36 H 0.2762 -1.9163 1.5223 H 1 LIG1 0.0284 37 H 1.4886 -3.9196 -2.7924 H 1 LIG1 0.0427 38 H -0.1105 -3.7420 -2.0935 H 1 LIG1 0.0427 39 H -0.4288 -3.9597 0.2848 H 1 LIG1 0.0427 40 H 0.9278 -4.2899 1.3418 H 1 LIG1 0.0427 41 H 0.1905 -5.9392 -0.8696 H 1 LIG1 0.0430 42 H 1.6042 -5.9363 -1.8981 H 1 LIG1 0.0430 43 H 3.1070 -6.1816 0.0915 H 1 LIG1 0.0328 44 H 1.7353 -6.2670 1.1374 H 1 LIG1 0.0328 45 H 3.9169 -9.9621 -3.0992 H 1 LIG1 0.0493 46 H 4.6692 -10.6625 -1.6884 H 1 LIG1 0.0493 47 H 1.4777 -12.7061 0.0443 H 1 LIG1 0.0674 48 H 2.5312 -11.8843 -3.4804 H 1 LIG1 0.0283 49 H 4.1733 -12.4372 -3.2447 H 1 LIG1 0.0283 50 H 3.6834 -12.9218 -0.8506 H 1 LIG1 0.0295 51 H 2.6385 -13.8421 -1.9048 H 1 LIG1 0.0295 52 H 3.5376 -0.7072 -0.1052 H 1 LIG1 0.0626 53 H -0.6551 -9.0109 1.8269 H 1 LIG1 0.0293 54 H 0.5936 -7.9303 2.4455 H 1 LIG1 0.0293 55 H -0.4828 -7.3965 1.1440 H 1 LIG1 0.0293 56 H 0.3210 -13.3246 -1.7234 H 1 LIG1 0.2104 57 H 2.3301 4.1498 0.1824 H 1 LIG1 0.0684 58 H 5.3012 1.0060 0.2890 H 1 LIG1 0.0646 @BOND 1 1 31 1 2 2 7 ar 3 2 26 ar 4 3 56 1 5 3 19 1 6 4 24 2 7 5 12 1 8 5 13 1 9 5 14 1 10 6 18 1 11 6 22 ar 12 6 24 ar 13 7 15 ar 14 8 22 ar 15 8 25 ar 16 9 10 1 17 9 11 1 18 9 15 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 13 1 24 11 35 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 16 1 31 14 41 1 32 14 42 1 33 15 23 ar 34 16 17 1 35 16 43 1 36 16 44 1 37 17 24 ar 38 17 25 ar 39 18 20 1 40 18 45 1 41 18 46 1 42 19 21 1 43 19 22 1 44 19 47 1 45 20 21 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 23 26 ar 51 23 27 ar 52 25 28 1 53 26 29 ar 54 27 30 ar 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 31 ar 60 29 57 1 61 30 31 ar 62 30 58 1 @MOLECULE NOREPINEPHRINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.1019 0.2639 -1.1717 O.3 1 LIG1 -0.3859 2 O 2.3925 -3.3947 2.5065 O.3 1 LIG1 -0.5033 3 O 2.0076 -1.9152 4.8284 O.3 1 LIG1 -0.5033 4 N -1.4632 0.1725 -0.1403 N.3 1 LIG1 -0.3274 5 C 1.0283 0.4638 -0.2761 C.3 1 LIG1 0.0925 6 C 1.2947 -0.1727 1.0814 C.ar 1 LIG1 -0.0143 7 C -0.2518 -0.0772 -0.9381 C.3 1 LIG1 0.0235 8 C 1.7311 -1.5128 1.1710 C.ar 1 LIG1 -0.0109 9 C 1.0991 0.5733 2.2636 C.ar 1 LIG1 -0.0524 10 C 1.9713 -2.0993 2.4288 C.ar 1 LIG1 0.1586 11 C 1.3391 -0.0124 3.5219 C.ar 1 LIG1 -0.0162 12 C 1.7758 -1.3491 3.6068 C.ar 1 LIG1 0.1582 13 H 0.9263 1.5421 -0.1447 H 1 LIG1 0.0656 14 H -0.3695 0.3815 -1.9205 H 1 LIG1 0.0451 15 H -0.1458 -1.1481 -1.1154 H 1 LIG1 0.0451 16 H 1.8811 -2.0939 0.2725 H 1 LIG1 0.0659 17 H 0.7614 1.5981 2.2103 H 1 LIG1 0.0622 18 H 1.1857 0.5687 4.4194 H 1 LIG1 0.0655 19 H 2.8732 0.6714 -0.8083 H 1 LIG1 0.2103 20 H -2.2788 -0.2370 -0.5938 H 1 LIG1 0.1183 21 H -1.3800 -0.2677 0.7753 H 1 LIG1 0.1183 22 H 2.5162 -3.6630 3.4049 H 1 LIG1 0.2923 23 H 1.8459 -1.3244 5.5480 H 1 LIG1 0.2923 @BOND 1 1 19 1 2 1 5 1 3 2 10 1 4 2 22 1 5 3 12 1 6 3 23 1 7 4 7 1 8 4 20 1 9 4 21 1 10 5 6 1 11 5 7 1 12 5 13 1 13 6 8 ar 14 6 9 ar 15 7 14 1 16 7 15 1 17 8 10 ar 18 8 16 1 19 9 11 ar 20 9 17 1 21 10 12 ar 22 11 12 ar 23 11 18 1 @MOLECULE NOREPINEPHRINE 23 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.7265 1.1807 0.2678 O.3 1 LIG1 -0.3859 2 O -0.0854 -2.4752 3.9022 O.3 1 LIG1 -0.5033 3 O 2.5246 -2.0106 4.7389 O.3 1 LIG1 -0.5033 4 N 1.6388 -1.0244 -1.5574 N.3 1 LIG1 -0.3274 5 C 0.5235 0.5628 0.0433 C.3 1 LIG1 0.0925 6 C 1.0516 -0.1221 1.2966 C.ar 1 LIG1 -0.0143 7 C 0.3675 -0.4102 -1.1399 C.3 1 LIG1 0.0235 8 C 0.2259 -0.9970 2.0364 C.ar 1 LIG1 -0.0109 9 C 2.3765 0.1090 1.7254 C.ar 1 LIG1 -0.0524 10 C 0.7191 -1.6317 3.1930 C.ar 1 LIG1 0.1586 11 C 2.8706 -0.5254 2.8818 C.ar 1 LIG1 -0.0162 12 C 2.0431 -1.3964 3.6176 C.ar 1 LIG1 0.1582 13 H 1.2167 1.3555 -0.2419 H 1 LIG1 0.0656 14 H -0.3479 -1.1911 -0.8798 H 1 LIG1 0.0451 15 H -0.0644 0.1247 -1.9866 H 1 LIG1 0.0451 16 H -0.7887 -1.1836 1.7153 H 1 LIG1 0.0659 17 H 3.0209 0.7721 1.1670 H 1 LIG1 0.0622 18 H 3.8864 -0.3410 3.1993 H 1 LIG1 0.0655 19 H -0.6192 1.8341 0.9421 H 1 LIG1 0.2103 20 H 1.4920 -1.6369 -2.3586 H 1 LIG1 0.1183 21 H 2.3032 -0.3087 -1.8482 H 1 LIG1 0.1183 22 H 0.3678 -2.8339 4.6508 H 1 LIG1 0.2923 23 H 3.4221 -1.7842 4.9292 H 1 LIG1 0.2923 @BOND 1 1 19 1 2 1 5 1 3 2 10 1 4 2 22 1 5 3 12 1 6 3 23 1 7 4 7 1 8 4 20 1 9 4 21 1 10 5 6 1 11 5 7 1 12 5 13 1 13 6 8 ar 14 6 9 ar 15 7 14 1 16 7 15 1 17 8 10 ar 18 8 16 1 19 9 11 ar 20 9 17 1 21 10 12 ar 22 11 12 ar 23 11 18 1 @MOLECULE PRIMAQUINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3683 1.3411 0.4110 O.3 1 LIG1 -0.4950 2 N -2.6609 -1.1876 0.0248 N.pl3 1 LIG1 -0.3395 3 N -4.1272 -6.0660 -2.8027 N.3 1 LIG1 -0.3300 4 N -1.2570 -3.5841 0.8469 N.ar 1 LIG1 -0.2531 5 C -3.0849 -2.0014 -1.1094 C.3 1 LIG1 0.0179 6 C -4.3003 -2.8636 -0.7089 C.3 1 LIG1 -0.0337 7 C -4.7000 -3.9442 -1.7296 C.3 1 LIG1 -0.0390 8 C -3.3706 -1.0947 -2.3168 C.3 1 LIG1 -0.0467 9 C -1.2899 -1.2113 0.3325 C.ar 1 LIG1 0.0571 10 C -3.6413 -5.0456 -1.8952 C.3 1 LIG1 -0.0068 11 C -0.6074 -2.3984 0.7233 C.ar 1 LIG1 0.0919 12 C -0.5950 0.0132 0.2525 C.ar 1 LIG1 0.0030 13 C 0.7869 -2.3039 0.9986 C.ar 1 LIG1 0.0056 14 C 0.7818 0.0992 0.5270 C.ar 1 LIG1 0.1225 15 C 1.4723 -1.0768 0.8986 C.ar 1 LIG1 -0.0107 16 C 1.4954 -3.4610 1.3848 C.ar 1 LIG1 -0.0510 17 C 0.8030 -4.6788 1.4951 C.ar 1 LIG1 -0.0430 18 C -0.5744 -4.6859 1.2169 C.ar 1 LIG1 0.0283 19 C 2.7577 1.4537 0.6827 C.3 1 LIG1 0.0788 20 H -2.2680 -2.6631 -1.3955 H 1 LIG1 0.0495 21 H -4.0961 -3.3556 0.2432 H 1 LIG1 0.0283 22 H -5.1561 -2.2127 -0.5255 H 1 LIG1 0.0283 23 H -5.6320 -4.3996 -1.3922 H 1 LIG1 0.0278 24 H -4.9248 -3.4903 -2.6947 H 1 LIG1 0.0278 25 H -3.0655 -0.2625 0.0154 H 1 LIG1 0.1464 26 H -3.6095 -1.6759 -3.2068 H 1 LIG1 0.0247 27 H -4.2069 -0.4226 -2.1221 H 1 LIG1 0.0247 28 H -2.5013 -0.4825 -2.5594 H 1 LIG1 0.0247 29 H -2.7119 -4.6385 -2.2932 H 1 LIG1 0.0422 30 H -3.4120 -5.5036 -0.9325 H 1 LIG1 0.0422 31 H -1.1237 0.9099 -0.0369 H 1 LIG1 0.0673 32 H 2.5292 -1.0569 1.1178 H 1 LIG1 0.0661 33 H 2.5539 -3.4195 1.5974 H 1 LIG1 0.0625 34 H -3.4464 -6.8086 -2.8771 H 1 LIG1 0.1182 35 H -4.9680 -6.4827 -2.4292 H 1 LIG1 0.1182 36 H 1.3133 -5.5842 1.7892 H 1 LIG1 0.0633 37 H -1.1447 -5.5999 1.2929 H 1 LIG1 0.0830 38 H 3.0674 2.4900 0.5485 H 1 LIG1 0.0660 39 H 2.9870 1.1720 1.7113 H 1 LIG1 0.0660 40 H 3.3485 0.8422 -0.0005 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 19 1 3 2 5 1 4 2 9 1 5 2 25 1 6 3 10 1 7 3 34 1 8 3 35 1 9 4 11 ar 10 4 18 ar 11 5 6 1 12 5 8 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 10 1 18 7 23 1 19 7 24 1 20 8 26 1 21 8 27 1 22 8 28 1 23 9 11 ar 24 9 12 ar 25 10 29 1 26 10 30 1 27 11 13 ar 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 16 ar 32 14 15 ar 33 15 32 1 34 16 17 ar 35 16 33 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @MOLECULE PRIMAQUINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.0422 0.4721 2.3150 O.3 1 LIG1 -0.4950 2 N -2.1953 -0.7016 -1.7778 N.pl3 1 LIG1 -0.3395 3 N -5.8247 -5.3619 0.4040 N.3 1 LIG1 -0.3300 4 N -0.0610 -2.5718 -2.3797 N.ar 1 LIG1 -0.2531 5 C -3.2426 -1.7197 -1.9171 C.3 1 LIG1 0.0179 6 C -3.2954 -2.7511 -0.7618 C.3 1 LIG1 -0.0337 7 C -4.5590 -3.6265 -0.7645 C.3 1 LIG1 -0.0390 8 C -3.2137 -2.3631 -3.3147 C.3 1 LIG1 -0.0467 9 C -1.0937 -0.9248 -0.9311 C.ar 1 LIG1 0.0571 10 C -4.6192 -4.5584 0.4532 C.3 1 LIG1 -0.0068 11 C -0.0601 -1.8558 -1.2288 C.ar 1 LIG1 0.0919 12 C -1.0391 -0.1617 0.2541 C.ar 1 LIG1 0.0030 13 C 0.9946 -2.0058 -0.2829 C.ar 1 LIG1 0.0056 14 C 0.0054 -0.3135 1.1835 C.ar 1 LIG1 0.1225 15 C 1.0256 -1.2512 0.9065 C.ar 1 LIG1 -0.0107 16 C 2.0328 -2.9243 -0.5444 C.ar 1 LIG1 -0.0510 17 C 2.0032 -3.6634 -1.7391 C.ar 1 LIG1 -0.0430 18 C 0.9341 -3.4475 -2.6250 C.ar 1 LIG1 0.0283 19 C 1.0011 0.3362 3.2689 C.3 1 LIG1 0.0788 20 H -4.1699 -1.1485 -1.8626 H 1 LIG1 0.0495 21 H -2.4175 -3.3971 -0.7920 H 1 LIG1 0.0283 22 H -3.2575 -2.2217 0.1913 H 1 LIG1 0.0283 23 H -5.4424 -2.9868 -0.7801 H 1 LIG1 0.0278 24 H -4.5915 -4.2270 -1.6740 H 1 LIG1 0.0278 25 H -2.5887 0.2233 -1.6800 H 1 LIG1 0.1464 26 H -2.3916 -3.0670 -3.4286 H 1 LIG1 0.0247 27 H -4.1349 -2.9086 -3.5171 H 1 LIG1 0.0247 28 H -3.1163 -1.6062 -4.0935 H 1 LIG1 0.0247 29 H -3.7515 -5.2185 0.4736 H 1 LIG1 0.0422 30 H -4.6130 -3.9808 1.3782 H 1 LIG1 0.0422 31 H -1.8239 0.5497 0.4676 H 1 LIG1 0.0673 32 H 1.8462 -1.4012 1.5917 H 1 LIG1 0.0661 33 H 2.8439 -3.0609 0.1563 H 1 LIG1 0.0625 34 H -5.8799 -5.9458 1.2265 H 1 LIG1 0.1182 35 H -6.6369 -4.7616 0.4220 H 1 LIG1 0.1182 36 H 2.7817 -4.3746 -1.9729 H 1 LIG1 0.0633 37 H 0.8750 -3.9917 -3.5560 H 1 LIG1 0.0830 38 H 0.8211 1.0199 4.0984 H 1 LIG1 0.0660 39 H 1.0389 -0.6745 3.6773 H 1 LIG1 0.0660 40 H 1.9708 0.5892 2.8381 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 19 1 3 2 5 1 4 2 9 1 5 2 25 1 6 3 10 1 7 3 34 1 8 3 35 1 9 4 11 ar 10 4 18 ar 11 5 6 1 12 5 8 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 10 1 18 7 23 1 19 7 24 1 20 8 26 1 21 8 27 1 22 8 28 1 23 9 11 ar 24 9 12 ar 25 10 29 1 26 10 30 1 27 11 13 ar 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 16 ar 32 14 15 ar 33 15 32 1 34 16 17 ar 35 16 33 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @MOLECULE PRIMAQUINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3351 1.4504 0.7562 O.3 1 LIG1 -0.4950 2 N -2.6684 -1.7565 -1.1038 N.pl3 1 LIG1 -0.3395 3 N -5.0997 -3.9552 4.2726 N.3 1 LIG1 -0.3300 4 N -0.5785 -3.7676 -1.0451 N.ar 1 LIG1 -0.2531 5 C -3.6032 -2.5825 -0.3313 C.3 1 LIG1 0.0179 6 C -3.2468 -2.7254 1.1699 C.3 1 LIG1 -0.0337 7 C -4.3688 -3.3407 2.0216 C.3 1 LIG1 -0.0390 8 C -3.8696 -3.9270 -1.0307 C.3 1 LIG1 -0.0467 9 C -1.3680 -1.5145 -0.6233 C.ar 1 LIG1 0.0571 10 C -4.0138 -3.3662 3.5143 C.3 1 LIG1 -0.0068 11 C -0.3549 -2.5124 -0.5848 C.ar 1 LIG1 0.0919 12 C -1.0890 -0.2050 -0.1788 C.ar 1 LIG1 0.0030 13 C 0.9183 -2.1496 -0.0587 C.ar 1 LIG1 0.0056 14 C 0.1704 0.1473 0.3385 C.ar 1 LIG1 0.1225 15 C 1.1767 -0.8429 0.4003 C.ar 1 LIG1 -0.0107 16 C 1.9440 -3.1164 -0.0010 C.ar 1 LIG1 -0.0510 17 C 1.6839 -4.4139 -0.4736 C.ar 1 LIG1 -0.0430 18 C 0.4054 -4.6873 -0.9886 C.ar 1 LIG1 0.0283 19 C 1.5981 1.8301 1.2831 C.3 1 LIG1 0.0788 20 H -4.5395 -2.0250 -0.3738 H 1 LIG1 0.0495 21 H -2.3437 -3.3251 1.2881 H 1 LIG1 0.0283 22 H -3.0193 -1.7397 1.5782 H 1 LIG1 0.0283 23 H -5.2884 -2.7727 1.8736 H 1 LIG1 0.0278 24 H -4.5723 -4.3582 1.6868 H 1 LIG1 0.0278 25 H -3.1178 -0.9272 -1.4643 H 1 LIG1 0.1464 26 H -4.7493 -4.4194 -0.6173 H 1 LIG1 0.0247 27 H -4.0570 -3.7856 -2.0955 H 1 LIG1 0.0247 28 H -3.0358 -4.6188 -0.9275 H 1 LIG1 0.0247 29 H -3.1060 -3.9465 3.6821 H 1 LIG1 0.0422 30 H -3.8292 -2.3561 3.8814 H 1 LIG1 0.0422 31 H -1.8619 0.5488 -0.2203 H 1 LIG1 0.0673 32 H 2.1578 -0.6173 0.7903 H 1 LIG1 0.0661 33 H 2.9184 -2.8703 0.3955 H 1 LIG1 0.0625 34 H -4.8786 -3.9349 5.2581 H 1 LIG1 0.1182 35 H -5.9380 -3.4043 4.1541 H 1 LIG1 0.1182 36 H 2.4455 -5.1793 -0.4461 H 1 LIG1 0.0633 37 H 0.1648 -5.6703 -1.3656 H 1 LIG1 0.0830 38 H 1.5682 2.8823 1.5655 H 1 LIG1 0.0660 39 H 1.8462 1.2561 2.1769 H 1 LIG1 0.0660 40 H 2.3912 1.7098 0.5439 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 19 1 3 2 5 1 4 2 9 1 5 2 25 1 6 3 10 1 7 3 34 1 8 3 35 1 9 4 11 ar 10 4 18 ar 11 5 6 1 12 5 8 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 10 1 18 7 23 1 19 7 24 1 20 8 26 1 21 8 27 1 22 8 28 1 23 9 11 ar 24 9 12 ar 25 10 29 1 26 10 30 1 27 11 13 ar 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 16 ar 32 14 15 ar 33 15 32 1 34 16 17 ar 35 16 33 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @MOLECULE PRIMAQUINE 40 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.0298 1.0970 -1.4004 O.3 1 LIG1 -0.4950 2 N -2.4467 -0.9931 1.1142 N.pl3 1 LIG1 -0.3395 3 N -4.4186 -6.4596 1.5325 N.3 1 LIG1 -0.3300 4 N -0.5587 -2.9317 2.1474 N.ar 1 LIG1 -0.2531 5 C -3.2229 -2.1689 0.7352 C.3 1 LIG1 0.0179 6 C -4.0363 -2.6711 1.9465 C.3 1 LIG1 -0.0337 7 C -4.7108 -4.0418 1.7580 C.3 1 LIG1 -0.0390 8 C -4.1059 -1.8352 -0.4773 C.3 1 LIG1 -0.0467 9 C -1.0851 -1.0051 0.7663 C.ar 1 LIG1 0.0571 10 C -3.7090 -5.1986 1.6180 C.3 1 LIG1 -0.0068 11 C -0.1686 -1.9712 1.2707 C.ar 1 LIG1 0.0919 12 C -0.6402 0.0047 -0.1117 C.ar 1 LIG1 0.0030 13 C 1.1861 -1.8922 0.8377 C.ar 1 LIG1 0.0056 14 C 0.6994 0.0772 -0.5341 C.ar 1 LIG1 0.1225 15 C 1.6135 -0.8876 -0.0531 C.ar 1 LIG1 -0.0107 16 C 2.1205 -2.8354 1.3146 C.ar 1 LIG1 -0.0510 17 C 1.6901 -3.8267 2.2128 C.ar 1 LIG1 -0.0430 18 C 0.3392 -3.8295 2.5997 C.ar 1 LIG1 0.0283 19 C 2.3763 1.1911 -1.8417 C.3 1 LIG1 0.0788 20 H -2.5401 -2.9585 0.4231 H 1 LIG1 0.0495 21 H -3.3845 -2.7313 2.8193 H 1 LIG1 0.0283 22 H -4.7970 -1.9312 2.1985 H 1 LIG1 0.0283 23 H -5.3453 -4.2285 2.6254 H 1 LIG1 0.0278 24 H -5.3822 -4.0197 0.8995 H 1 LIG1 0.0278 25 H -2.9193 -0.1269 0.9004 H 1 LIG1 0.1464 26 H -4.8469 -1.0731 -0.2338 H 1 LIG1 0.0247 27 H -3.5047 -1.4614 -1.3069 H 1 LIG1 0.0247 28 H -4.6379 -2.7143 -0.8399 H 1 LIG1 0.0247 29 H -3.0976 -5.0809 0.7235 H 1 LIG1 0.0422 30 H -3.0342 -5.2258 2.4743 H 1 LIG1 0.0422 31 H -1.3419 0.7380 -0.4823 H 1 LIG1 0.0673 32 H 2.6509 -0.8700 -0.3514 H 1 LIG1 0.0661 33 H 3.1539 -2.8012 1.0013 H 1 LIG1 0.0625 34 H -3.7565 -7.2209 1.4825 H 1 LIG1 0.1182 35 H -4.9604 -6.6040 2.3727 H 1 LIG1 0.1182 36 H 2.3783 -4.5642 2.5988 H 1 LIG1 0.0633 37 H -0.0320 -4.5719 3.2907 H 1 LIG1 0.0830 38 H 2.4753 2.0421 -2.5155 H 1 LIG1 0.0660 39 H 3.0595 1.3513 -1.0065 H 1 LIG1 0.0660 40 H 2.6792 0.2989 -2.3913 H 1 LIG1 0.0660 @BOND 1 1 14 1 2 1 19 1 3 2 5 1 4 2 9 1 5 2 25 1 6 3 10 1 7 3 34 1 8 3 35 1 9 4 11 ar 10 4 18 ar 11 5 6 1 12 5 8 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 10 1 18 7 23 1 19 7 24 1 20 8 26 1 21 8 27 1 22 8 28 1 23 9 11 ar 24 9 12 ar 25 10 29 1 26 10 30 1 27 11 13 ar 28 12 14 ar 29 12 31 1 30 13 15 ar 31 13 16 ar 32 14 15 ar 33 15 32 1 34 16 17 ar 35 16 33 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @MOLECULE OXYPHENONIUM 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3138 1.6248 -0.1446 O.3 1 LIG1 -0.3730 2 O 1.6843 0.2704 2.2444 O.3 1 LIG1 -0.4570 3 O 2.1661 -1.4311 0.8120 O.2 1 LIG1 -0.2472 4 N 1.2405 -0.4113 5.4940 N.4 1 LIG1 0.2432 5 C -0.7746 0.6808 0.5502 C.3 1 LIG1 0.0026 6 C -1.5411 -0.5523 1.1027 C.3 1 LIG1 -0.0467 7 C -0.8983 1.8594 1.5638 C.3 1 LIG1 -0.0467 8 C 0.6845 0.3646 0.0326 C.3 1 LIG1 0.1901 9 C -2.9950 -0.2270 1.4800 C.3 1 LIG1 -0.0527 10 C -2.3590 2.1682 1.9290 C.3 1 LIG1 -0.0527 11 C -3.0717 0.9294 2.4828 C.3 1 LIG1 -0.0530 12 C 0.5984 -0.3729 -1.3305 C.ar 1 LIG1 -0.0051 13 C 2.1776 0.3860 4.6286 C.3 1 LIG1 0.0047 14 C 1.5728 -0.3825 1.0705 C.2 1 LIG1 0.3442 15 C 0.8774 0.4787 6.6562 C.3 1 LIG1 -0.0331 16 C 0.0252 -0.7719 4.6893 C.3 1 LIG1 -0.0331 17 C 2.5494 -0.2255 3.2569 C.3 1 LIG1 0.1322 18 C 1.9457 -1.6461 5.9504 C.3 1 LIG1 -0.0412 19 C 0.7402 0.3449 -2.5464 C.ar 1 LIG1 -0.0553 20 C 0.3307 -1.7639 -1.4163 C.ar 1 LIG1 -0.0553 21 C 0.5502 -0.2083 8.0021 C.3 1 LIG1 -0.0244 22 C -1.1548 -1.3997 5.4531 C.3 1 LIG1 -0.0244 23 C 0.6409 -0.3036 -3.7926 C.ar 1 LIG1 -0.0614 24 C 0.2316 -2.4145 -2.6609 C.ar 1 LIG1 -0.0614 25 C 0.3889 -1.6851 -3.8519 C.ar 1 LIG1 -0.0617 26 H -1.3298 1.0158 -0.3282 H 1 LIG1 0.0337 27 H -1.5699 -1.3521 0.3672 H 1 LIG1 0.0269 28 H -1.0318 -0.9570 1.9758 H 1 LIG1 0.0269 29 H -0.3530 1.6486 2.4805 H 1 LIG1 0.0269 30 H -0.4669 2.7737 1.1569 H 1 LIG1 0.0269 31 H -3.5557 0.0318 0.5808 H 1 LIG1 0.0265 32 H -3.4758 -1.1118 1.8983 H 1 LIG1 0.0265 33 H -2.3952 2.9744 2.6623 H 1 LIG1 0.0265 34 H -2.8880 2.5308 1.0467 H 1 LIG1 0.0265 35 H -4.1139 1.1653 2.6999 H 1 LIG1 0.0265 36 H -2.6183 0.6316 3.4285 H 1 LIG1 0.0265 37 H 3.1065 0.5374 5.1816 H 1 LIG1 0.0849 38 H 1.7756 1.3882 4.4650 H 1 LIG1 0.0849 39 H 1.7072 1.1534 6.8745 H 1 LIG1 0.0812 40 H 0.0540 1.1347 6.3687 H 1 LIG1 0.0812 41 H -0.3450 0.1230 4.1902 H 1 LIG1 0.0812 42 H 0.3057 -1.4680 3.8985 H 1 LIG1 0.0812 43 H 2.5567 -1.3142 3.2831 H 1 LIG1 0.0752 44 H 3.5612 0.0828 2.9915 H 1 LIG1 0.0752 45 H 1.3226 -2.2714 6.5886 H 1 LIG1 0.0778 46 H 2.2492 -2.2807 5.1192 H 1 LIG1 0.0778 47 H 2.8452 -1.3972 6.5155 H 1 LIG1 0.0778 48 H 1.3072 2.0779 0.6844 H 1 LIG1 0.2113 49 H 0.9217 1.4091 -2.5475 H 1 LIG1 0.0621 50 H 0.2021 -2.3566 -0.5234 H 1 LIG1 0.0621 51 H 0.2278 0.5357 8.7308 H 1 LIG1 0.0281 52 H -0.2457 -0.9464 7.9307 H 1 LIG1 0.0281 53 H 1.4246 -0.7006 8.4284 H 1 LIG1 0.0281 54 H -1.9361 -1.6921 4.7510 H 1 LIG1 0.0281 55 H -0.8683 -2.2972 6.0000 H 1 LIG1 0.0281 56 H -1.6130 -0.6963 6.1476 H 1 LIG1 0.0281 57 H 0.7552 0.2628 -4.7051 H 1 LIG1 0.0618 58 H 0.0330 -3.4754 -2.7006 H 1 LIG1 0.0618 59 H 0.3121 -2.1825 -4.8075 H 1 LIG1 0.0618 @BOND 1 1 48 1 2 1 8 1 3 2 14 1 4 2 17 1 5 3 14 2 6 4 13 1 7 4 15 1 8 4 16 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 26 1 13 5 8 1 14 6 9 1 15 6 27 1 16 6 28 1 17 7 10 1 18 7 29 1 19 7 30 1 20 8 12 1 21 8 14 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 19 ar 31 12 20 ar 32 13 17 1 33 13 37 1 34 13 38 1 35 15 21 1 36 15 39 1 37 15 40 1 38 16 22 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 45 1 44 18 46 1 45 18 47 1 46 19 23 ar 47 19 49 1 48 20 24 ar 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 22 56 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 25 59 1 @MOLECULE OXYPHENONIUM 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4120 -1.5181 1.4769 O.3 1 LIG1 -0.3730 2 O 0.6897 0.4450 2.8337 O.3 1 LIG1 -0.4570 3 O 1.6537 1.2880 0.9463 O.2 1 LIG1 -0.2472 4 N 1.6775 -0.6452 5.5795 N.4 1 LIG1 0.2432 5 C -1.5230 0.3373 0.4851 C.3 1 LIG1 0.0026 6 C -2.4819 -0.4839 -0.4199 C.3 1 LIG1 -0.0467 7 C -2.2642 0.7368 1.7925 C.3 1 LIG1 -0.0467 8 C -0.1304 -0.3627 0.6958 C.3 1 LIG1 0.1901 9 C -3.8003 0.2565 -0.6938 C.3 1 LIG1 -0.0527 10 C -3.5876 1.4667 1.5107 C.3 1 LIG1 -0.0527 11 C -4.5095 0.6314 0.6135 C.3 1 LIG1 -0.0530 12 C 0.5372 -0.7526 -0.6415 C.ar 1 LIG1 -0.0051 13 C 1.3161 0.7641 5.1827 C.3 1 LIG1 0.0047 14 C 0.8409 0.5439 1.4987 C.2 1 LIG1 0.3442 15 C 1.9238 -0.6114 7.0625 C.3 1 LIG1 -0.0331 16 C 0.5116 -1.5521 5.2700 C.3 1 LIG1 -0.0331 17 C 1.5429 1.1642 3.7036 C.3 1 LIG1 0.1322 18 C 2.9341 -1.0607 4.8857 C.3 1 LIG1 -0.0412 19 C 0.6051 0.1705 -1.7152 C.ar 1 LIG1 -0.0553 20 C 1.1161 -2.0339 -0.8220 C.ar 1 LIG1 -0.0553 21 C 2.1450 -1.9685 7.7626 C.3 1 LIG1 -0.0244 22 C 0.8480 -3.0041 4.8648 C.3 1 LIG1 -0.0244 23 C 1.2150 -0.1808 -2.9345 C.ar 1 LIG1 -0.0614 24 C 1.7262 -2.3853 -2.0416 C.ar 1 LIG1 -0.0614 25 C 1.7739 -1.4605 -3.1001 C.ar 1 LIG1 -0.0617 26 H -1.3354 1.2759 -0.0371 H 1 LIG1 0.0337 27 H -2.0177 -0.7159 -1.3778 H 1 LIG1 0.0269 28 H -2.7049 -1.4433 0.0480 H 1 LIG1 0.0269 29 H -2.4669 -0.1476 2.3976 H 1 LIG1 0.0269 30 H -1.6499 1.3948 2.4053 H 1 LIG1 0.0269 31 H -3.6006 1.1577 -1.2751 H 1 LIG1 0.0265 32 H -4.4550 -0.3657 -1.3048 H 1 LIG1 0.0265 33 H -4.0925 1.6946 2.4499 H 1 LIG1 0.0265 34 H -3.3817 2.4248 1.0316 H 1 LIG1 0.0265 35 H -5.4224 1.1869 0.3966 H 1 LIG1 0.0265 36 H -4.8142 -0.2739 1.1400 H 1 LIG1 0.0265 37 H 1.9244 1.4611 5.7615 H 1 LIG1 0.0849 38 H 0.2858 0.9808 5.4711 H 1 LIG1 0.0849 39 H 2.7912 0.0183 7.2695 H 1 LIG1 0.0812 40 H 1.0809 -0.1203 7.5527 H 1 LIG1 0.0812 41 H -0.1766 -1.5643 6.1165 H 1 LIG1 0.0812 42 H -0.0910 -1.1496 4.4593 H 1 LIG1 0.0812 43 H 2.5863 1.0358 3.4141 H 1 LIG1 0.0752 44 H 1.3250 2.2267 3.5875 H 1 LIG1 0.0752 45 H 3.3147 -2.0181 5.2380 H 1 LIG1 0.0778 46 H 2.7901 -1.1647 3.8097 H 1 LIG1 0.0778 47 H 3.7274 -0.3290 5.0460 H 1 LIG1 0.0778 48 H -1.0279 -2.0528 0.9998 H 1 LIG1 0.2113 49 H 0.1958 1.1638 -1.6126 H 1 LIG1 0.0621 50 H 1.1068 -2.7661 -0.0285 H 1 LIG1 0.0621 51 H 2.3549 -1.8085 8.8204 H 1 LIG1 0.0281 52 H 1.2626 -2.6059 7.7169 H 1 LIG1 0.0281 53 H 2.9912 -2.5207 7.3567 H 1 LIG1 0.0281 54 H -0.0693 -3.5819 4.7506 H 1 LIG1 0.0281 55 H 1.3643 -3.0476 3.9056 H 1 LIG1 0.0281 56 H 1.4608 -3.5202 5.6020 H 1 LIG1 0.0281 57 H 1.2567 0.5346 -3.7426 H 1 LIG1 0.0618 58 H 2.1609 -3.3665 -2.1638 H 1 LIG1 0.0618 59 H 2.2430 -1.7303 -4.0348 H 1 LIG1 0.0618 @BOND 1 1 48 1 2 1 8 1 3 2 14 1 4 2 17 1 5 3 14 2 6 4 13 1 7 4 15 1 8 4 16 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 26 1 13 5 8 1 14 6 9 1 15 6 27 1 16 6 28 1 17 7 10 1 18 7 29 1 19 7 30 1 20 8 12 1 21 8 14 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 19 ar 31 12 20 ar 32 13 17 1 33 13 37 1 34 13 38 1 35 15 21 1 36 15 39 1 37 15 40 1 38 16 22 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 45 1 44 18 46 1 45 18 47 1 46 19 23 ar 47 19 49 1 48 20 24 ar 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 22 56 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 25 59 1 @MOLECULE OXYPHENONIUM 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.3048 0.3290 -0.3692 O.3 1 LIG1 -0.3730 2 O 0.1963 -0.3021 -2.4322 O.3 1 LIG1 -0.4570 3 O 1.1596 -2.0198 -1.2817 O.2 1 LIG1 -0.2472 4 N 1.1689 2.3117 -3.8205 N.4 1 LIG1 0.2432 5 C -2.1544 -1.8423 -0.8425 C.3 1 LIG1 0.0026 6 C -3.2945 -1.8286 0.2125 C.3 1 LIG1 -0.0467 7 C -2.7304 -1.4379 -2.2292 C.3 1 LIG1 -0.0467 8 C -0.8870 -1.0310 -0.3850 C.3 1 LIG1 0.1901 9 C -4.4864 -2.7030 -0.2073 C.3 1 LIG1 -0.0527 10 C -3.9295 -2.3093 -2.6373 C.3 1 LIG1 -0.0527 11 C -5.0350 -2.2761 -1.5746 C.3 1 LIG1 -0.0530 12 C -0.3838 -1.4676 1.0086 C.ar 1 LIG1 -0.0051 13 C 1.0216 0.9229 -4.3894 C.3 1 LIG1 0.0047 14 C 0.2728 -1.1729 -1.4072 C.2 1 LIG1 0.3442 15 C 1.5151 3.2037 -4.9805 C.3 1 LIG1 -0.0331 16 C -0.1495 2.7338 -3.2196 C.3 1 LIG1 -0.0331 17 C 1.2131 -0.2662 -3.4155 C.3 1 LIG1 0.1322 18 C 2.2901 2.3385 -2.8329 C.3 1 LIG1 -0.0412 19 C -0.2342 -2.8403 1.3291 C.ar 1 LIG1 -0.0553 20 C -0.0398 -0.5083 1.9939 C.ar 1 LIG1 -0.0553 21 C 1.5532 4.7213 -4.7045 C.3 1 LIG1 -0.0244 22 C -0.0870 3.6696 -1.9925 C.3 1 LIG1 -0.0244 23 C 0.2265 -3.2416 2.5975 C.ar 1 LIG1 -0.0614 24 C 0.4210 -0.9096 3.2627 C.ar 1 LIG1 -0.0614 25 C 0.5520 -2.2764 3.5670 C.ar 1 LIG1 -0.0617 26 H -1.8480 -2.8831 -0.9509 H 1 LIG1 0.0337 27 H -2.9399 -2.1804 1.1806 H 1 LIG1 0.0269 28 H -3.6426 -0.8074 0.3710 H 1 LIG1 0.0269 29 H -3.0370 -0.3914 -2.2206 H 1 LIG1 0.0269 30 H -1.9758 -1.5312 -3.0088 H 1 LIG1 0.0269 31 H -4.1783 -3.7487 -0.2452 H 1 LIG1 0.0265 32 H -5.2746 -2.6408 0.5436 H 1 LIG1 0.0265 33 H -4.3260 -1.9693 -3.5944 H 1 LIG1 0.0265 34 H -3.5992 -3.3378 -2.7887 H 1 LIG1 0.0265 35 H -5.8551 -2.9318 -1.8687 H 1 LIG1 0.0265 36 H -5.4506 -1.2699 -1.5068 H 1 LIG1 0.0265 37 H 1.7746 0.7776 -5.1659 H 1 LIG1 0.0849 38 H 0.0632 0.8296 -4.9037 H 1 LIG1 0.0849 39 H 2.4868 2.9112 -5.3826 H 1 LIG1 0.0812 40 H 0.7999 3.0326 -5.7875 H 1 LIG1 0.0812 41 H -0.7726 3.1906 -3.9899 H 1 LIG1 0.0812 42 H -0.7291 1.8694 -2.9046 H 1 LIG1 0.0812 43 H 2.1991 -0.2422 -2.9501 H 1 LIG1 0.0752 44 H 1.1681 -1.1975 -3.9815 H 1 LIG1 0.0752 45 H 2.5285 3.3445 -2.4914 H 1 LIG1 0.0778 46 H 2.0600 1.7574 -1.9393 H 1 LIG1 0.0778 47 H 3.2030 1.9303 -3.2693 H 1 LIG1 0.0778 48 H -2.0314 0.4065 0.2299 H 1 LIG1 0.2113 49 H -0.4645 -3.6029 0.6009 H 1 LIG1 0.0621 50 H -0.1185 0.5496 1.7927 H 1 LIG1 0.0621 51 H 1.8565 5.2533 -5.6065 H 1 LIG1 0.0281 52 H 0.5761 5.1159 -4.4282 H 1 LIG1 0.0281 53 H 2.2671 4.9920 -3.9280 H 1 LIG1 0.0281 54 H 0.4787 4.5806 -2.1808 H 1 LIG1 0.0281 55 H 0.3503 3.1728 -1.1262 H 1 LIG1 0.0281 56 H -1.0932 3.9724 -1.7022 H 1 LIG1 0.0281 57 H 0.3332 -4.2920 2.8251 H 1 LIG1 0.0618 58 H 0.6770 -0.1661 4.0032 H 1 LIG1 0.0618 59 H 0.9066 -2.5836 4.5399 H 1 LIG1 0.0618 @BOND 1 1 48 1 2 1 8 1 3 2 14 1 4 2 17 1 5 3 14 2 6 4 13 1 7 4 15 1 8 4 16 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 26 1 13 5 8 1 14 6 9 1 15 6 27 1 16 6 28 1 17 7 10 1 18 7 29 1 19 7 30 1 20 8 12 1 21 8 14 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 19 ar 31 12 20 ar 32 13 17 1 33 13 37 1 34 13 38 1 35 15 21 1 36 15 39 1 37 15 40 1 38 16 22 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 45 1 44 18 46 1 45 18 47 1 46 19 23 ar 47 19 49 1 48 20 24 ar 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 22 56 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 25 59 1 @MOLECULE OXYPHENONIUM 59 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.4783 -2.2529 -1.6542 O.3 1 LIG1 -0.3730 2 O 0.7479 0.0392 -1.6529 O.3 1 LIG1 -0.4570 3 O 0.6622 0.2453 0.6195 O.2 1 LIG1 -0.2472 4 N 1.1850 2.0211 -4.2301 N.4 1 LIG1 0.2432 5 C -2.1001 -1.1168 -0.3411 C.3 1 LIG1 0.0026 6 C -2.5478 -0.1750 -1.4930 C.3 1 LIG1 -0.0467 7 C -3.0889 -2.3083 -0.2273 C.3 1 LIG1 -0.0467 8 C -0.5971 -1.5693 -0.4117 C.3 1 LIG1 0.1901 9 C -4.0089 0.2773 -1.3399 C.3 1 LIG1 -0.0527 10 C -4.5446 -1.8405 -0.0733 C.3 1 LIG1 -0.0527 11 C -4.9590 -0.9222 -1.2304 C.3 1 LIG1 -0.0530 12 C -0.2014 -2.4902 0.7627 C.ar 1 LIG1 -0.0051 13 C 2.0768 1.2676 -3.2811 C.3 1 LIG1 0.0047 14 C 0.3504 -0.3395 -0.4198 C.2 1 LIG1 0.3442 15 C 1.7734 1.8266 -5.6053 C.3 1 LIG1 -0.0331 16 C -0.2035 1.4536 -4.1517 C.3 1 LIG1 -0.0331 17 C 1.6075 1.1559 -1.8109 C.3 1 LIG1 0.1322 18 C 1.1777 3.4616 -3.8366 C.3 1 LIG1 -0.0412 19 C 0.5574 -3.6668 0.5412 C.ar 1 LIG1 -0.0553 20 C -0.5687 -2.1712 2.0942 C.ar 1 LIG1 -0.0553 21 C 1.5676 2.9626 -6.6338 C.3 1 LIG1 -0.0244 22 C -1.2112 1.9333 -5.2125 C.3 1 LIG1 -0.0244 23 C 0.9203 -4.5051 1.6131 C.ar 1 LIG1 -0.0614 24 C -0.2060 -3.0093 3.1659 C.ar 1 LIG1 -0.0614 25 C 0.5366 -4.1790 2.9261 C.ar 1 LIG1 -0.0617 26 H -2.2200 -0.5297 0.5698 H 1 LIG1 0.0337 27 H -1.9256 0.7178 -1.5223 H 1 LIG1 0.0269 28 H -2.4260 -0.6696 -2.4573 H 1 LIG1 0.0269 29 H -3.0132 -2.9423 -1.1112 H 1 LIG1 0.0269 30 H -2.8407 -2.9430 0.6227 H 1 LIG1 0.0269 31 H -4.1067 0.9025 -0.4514 H 1 LIG1 0.0265 32 H -4.2946 0.9004 -2.1879 H 1 LIG1 0.0265 33 H -5.2088 -2.7042 -0.0300 H 1 LIG1 0.0265 34 H -4.6619 -1.3133 0.8744 H 1 LIG1 0.0265 35 H -5.9821 -0.5752 -1.0829 H 1 LIG1 0.0265 36 H -4.9530 -1.4831 -2.1659 H 1 LIG1 0.0265 37 H 3.0537 1.7544 -3.2726 H 1 LIG1 0.0849 38 H 2.2602 0.2606 -3.6618 H 1 LIG1 0.0849 39 H 2.8554 1.7047 -5.5286 H 1 LIG1 0.0812 40 H 1.4171 0.8834 -6.0230 H 1 LIG1 0.0812 41 H -0.1521 0.3647 -4.2082 H 1 LIG1 0.0812 42 H -0.6297 1.6878 -3.1769 H 1 LIG1 0.0812 43 H 1.1281 2.0643 -1.4492 H 1 LIG1 0.0752 44 H 2.4841 0.9948 -1.1814 H 1 LIG1 0.0752 45 H 0.5560 4.0706 -4.4916 H 1 LIG1 0.0778 46 H 0.7850 3.6126 -2.8321 H 1 LIG1 0.0778 47 H 2.1852 3.8797 -3.8601 H 1 LIG1 0.0778 48 H -1.0782 -2.9828 -1.6477 H 1 LIG1 0.2113 49 H 0.8779 -3.9435 -0.4520 H 1 LIG1 0.0621 50 H -1.1276 -1.2740 2.3115 H 1 LIG1 0.0621 51 H 1.9694 2.6645 -7.6025 H 1 LIG1 0.0281 52 H 0.5229 3.2216 -6.7915 H 1 LIG1 0.0281 53 H 2.0970 3.8709 -6.3452 H 1 LIG1 0.0281 54 H -2.1981 1.5224 -4.9981 H 1 LIG1 0.0281 55 H -1.3168 3.0175 -5.2272 H 1 LIG1 0.0281 56 H -0.9458 1.5930 -6.2129 H 1 LIG1 0.0281 57 H 1.4969 -5.3992 1.4267 H 1 LIG1 0.0618 58 H -0.4956 -2.7515 4.1740 H 1 LIG1 0.0618 59 H 0.8161 -4.8217 3.7480 H 1 LIG1 0.0618 @BOND 1 1 48 1 2 1 8 1 3 2 14 1 4 2 17 1 5 3 14 2 6 4 13 1 7 4 15 1 8 4 16 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 26 1 13 5 8 1 14 6 9 1 15 6 27 1 16 6 28 1 17 7 10 1 18 7 29 1 19 7 30 1 20 8 12 1 21 8 14 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 19 ar 31 12 20 ar 32 13 17 1 33 13 37 1 34 13 38 1 35 15 21 1 36 15 39 1 37 15 40 1 38 16 22 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 45 1 44 18 46 1 45 18 47 1 46 19 23 ar 47 19 49 1 48 20 24 ar 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1 53 22 54 1 54 22 55 1 55 22 56 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 25 59 1 @MOLECULE METAPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1117 1.4988 0.1004 C.ar 1 LIG1 -0.0111 2 C 0.1607 0.0895 0.1617 C.ar 1 LIG1 -0.0143 3 C 1.3158 2.2313 0.0021 C.ar 1 LIG1 -0.0143 4 C 1.3983 -0.5819 0.1205 C.ar 1 LIG1 0.1207 5 C 2.5541 1.5600 -0.0392 C.ar 1 LIG1 0.1207 6 C 2.5955 0.1535 0.0194 C.ar 1 LIG1 0.0213 7 N -2.7999 3.4131 1.6436 N.3 1 LIG1 -0.3110 8 C -1.2298 2.2144 0.1518 C.3 1 LIG1 0.0928 9 C -1.4221 2.9449 1.4919 C.3 1 LIG1 0.0263 10 O 1.4341 -1.9446 0.1796 O.3 1 LIG1 -0.5066 11 O 3.7153 2.2702 -0.1347 O.3 1 LIG1 -0.5066 12 O -1.3538 3.1563 -0.8965 O.3 1 LIG1 -0.3859 13 C -3.0541 4.2534 2.8166 C.3 1 LIG1 0.0021 14 C -4.4861 4.8006 2.7535 C.3 1 LIG1 -0.0499 15 C -2.8123 3.4957 4.1339 C.3 1 LIG1 -0.0499 16 H -0.7526 -0.4825 0.2410 H 1 LIG1 0.0658 17 H 1.2901 3.3103 -0.0396 H 1 LIG1 0.0658 18 H 3.5467 -0.3576 -0.0123 H 1 LIG1 0.0691 19 H -3.0795 3.9058 0.8005 H 1 LIG1 0.1223 20 H -2.0220 1.4747 0.0249 H 1 LIG1 0.0656 21 H -1.1802 2.2568 2.3021 H 1 LIG1 0.0453 22 H -0.7222 3.7781 1.5687 H 1 LIG1 0.0453 23 H 2.3104 -2.2962 0.1434 H 1 LIG1 0.2921 24 H 3.5805 3.2047 -0.1704 H 1 LIG1 0.2921 25 H -0.6966 3.8245 -0.7793 H 1 LIG1 0.2103 26 H -2.3780 5.1090 2.7902 H 1 LIG1 0.0455 27 H -4.6899 5.4640 3.5944 H 1 LIG1 0.0245 28 H -4.6505 5.3720 1.8394 H 1 LIG1 0.0245 29 H -5.2210 3.9951 2.7803 H 1 LIG1 0.0245 30 H -3.0749 4.1153 4.9918 H 1 LIG1 0.0245 31 H -3.4145 2.5880 4.1860 H 1 LIG1 0.0245 32 H -1.7668 3.2139 4.2562 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 16 1 6 3 5 ar 7 3 17 1 8 4 10 1 9 4 6 ar 10 5 6 ar 11 5 11 1 12 6 18 1 13 7 9 1 14 7 13 1 15 7 19 1 16 8 9 1 17 8 12 1 18 8 20 1 19 9 21 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE METAPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2890 1.7509 0.0772 C.ar 1 LIG1 -0.0111 2 C 0.1807 0.3568 0.2774 C.ar 1 LIG1 -0.0143 3 C 1.5620 2.3254 -0.1279 C.ar 1 LIG1 -0.0143 4 C 1.3320 -0.4547 0.2677 C.ar 1 LIG1 0.1207 5 C 2.7141 1.5140 -0.1378 C.ar 1 LIG1 0.1207 6 C 2.5992 0.1241 0.0593 C.ar 1 LIG1 0.0213 7 N -2.4903 3.8643 1.6054 N.3 1 LIG1 -0.3110 8 C -0.9501 2.6330 0.0934 C.3 1 LIG1 0.0928 9 C -1.4931 2.7945 1.5249 C.3 1 LIG1 0.0263 10 O 1.2165 -1.8004 0.4614 O.3 1 LIG1 -0.5066 11 O 3.9430 2.0722 -0.3375 O.3 1 LIG1 -0.5066 12 O -1.9729 2.0935 -0.7208 O.3 1 LIG1 -0.3859 13 C -2.9626 4.1855 2.9546 C.3 1 LIG1 0.0021 14 C -3.8634 5.4263 2.8992 C.3 1 LIG1 -0.0499 15 C -3.6980 3.0015 3.6067 C.3 1 LIG1 -0.0499 16 H -0.7884 -0.0926 0.4403 H 1 LIG1 0.0658 17 H 1.6557 3.3913 -0.2772 H 1 LIG1 0.0658 18 H 3.4849 -0.4945 0.0512 H 1 LIG1 0.0691 19 H -2.1304 4.7021 1.1599 H 1 LIG1 0.1223 20 H -0.6859 3.6119 -0.3097 H 1 LIG1 0.0656 21 H -1.9016 1.8462 1.8745 H 1 LIG1 0.0453 22 H -0.6613 3.0388 2.1870 H 1 LIG1 0.0453 23 H 2.0456 -2.2529 0.4365 H 1 LIG1 0.2921 24 H 3.9129 3.0087 -0.4591 H 1 LIG1 0.2921 25 H -1.6614 2.0634 -1.6122 H 1 LIG1 0.2103 26 H -2.1038 4.4353 3.5790 H 1 LIG1 0.0455 27 H -4.1976 5.7133 3.8966 H 1 LIG1 0.0245 28 H -3.3344 6.2798 2.4739 H 1 LIG1 0.0245 29 H -4.7506 5.2465 2.2907 H 1 LIG1 0.0245 30 H -4.1063 3.2850 4.5771 H 1 LIG1 0.0245 31 H -4.5276 2.6597 2.9867 H 1 LIG1 0.0245 32 H -3.0350 2.1541 3.7789 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 16 1 6 3 5 ar 7 3 17 1 8 4 10 1 9 4 6 ar 10 5 6 ar 11 5 11 1 12 6 18 1 13 7 9 1 14 7 13 1 15 7 19 1 16 8 9 1 17 8 12 1 18 8 20 1 19 9 21 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE METAPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1020 1.4806 0.1474 C.ar 1 LIG1 -0.0111 2 C 1.3255 2.0285 -0.2980 C.ar 1 LIG1 -0.0143 3 C 0.0688 0.1502 0.6185 C.ar 1 LIG1 -0.0143 4 C 2.5030 1.2561 -0.2694 C.ar 1 LIG1 0.1207 5 C 1.2467 -0.6227 0.6477 C.ar 1 LIG1 0.1207 6 C 2.4638 -0.0700 0.2042 C.ar 1 LIG1 0.0213 7 N -2.9881 3.1205 -1.3762 N.3 1 LIG1 -0.3110 8 C -1.1740 2.3081 0.1135 C.3 1 LIG1 0.0928 9 C -1.6394 2.5521 -1.3338 C.3 1 LIG1 0.0263 10 O 3.6794 1.7951 -0.7021 O.3 1 LIG1 -0.5066 11 O 1.2110 -1.9079 1.1048 O.3 1 LIG1 -0.5066 12 O -0.9936 3.5562 0.7531 O.3 1 LIG1 -0.3859 13 C -3.5766 3.2492 -2.7117 C.3 1 LIG1 0.0021 14 C -5.0392 3.6953 -2.5852 C.3 1 LIG1 -0.0499 15 C -2.7814 4.2195 -3.6029 C.3 1 LIG1 -0.0499 16 H 1.3641 3.0437 -0.6651 H 1 LIG1 0.0658 17 H -0.8624 -0.2791 0.9587 H 1 LIG1 0.0658 18 H 3.3646 -0.6659 0.2279 H 1 LIG1 0.0691 19 H -3.6064 2.5803 -0.7793 H 1 LIG1 0.1223 20 H -1.9500 1.7695 0.6595 H 1 LIG1 0.0656 21 H -0.9263 3.1945 -1.8504 H 1 LIG1 0.0453 22 H -1.6407 1.5986 -1.8639 H 1 LIG1 0.0453 23 H 4.4083 1.1971 -0.6398 H 1 LIG1 0.2921 24 H 0.3503 -2.1818 1.3822 H 1 LIG1 0.2921 25 H -0.3998 4.0759 0.2339 H 1 LIG1 0.2103 26 H -3.5762 2.2704 -3.1933 H 1 LIG1 0.0455 27 H -5.5156 3.7602 -3.5639 H 1 LIG1 0.0245 28 H -5.6169 2.9899 -1.9871 H 1 LIG1 0.0245 29 H -5.1164 4.6753 -2.1127 H 1 LIG1 0.0245 30 H -3.2770 4.3582 -4.5641 H 1 LIG1 0.0245 31 H -2.6871 5.2005 -3.1359 H 1 LIG1 0.0245 32 H -1.7787 3.8497 -3.8157 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 16 1 6 3 5 ar 7 3 17 1 8 4 10 1 9 4 6 ar 10 5 6 ar 11 5 11 1 12 6 18 1 13 7 9 1 14 7 13 1 15 7 19 1 16 8 9 1 17 8 12 1 18 8 20 1 19 9 21 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE METAPROTERENOL 32 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2659 1.7361 0.0895 C.ar 1 LIG1 -0.0111 2 C 1.5519 2.2798 -0.1172 C.ar 1 LIG1 -0.0143 3 C 0.1281 0.3506 0.3280 C.ar 1 LIG1 -0.0143 4 C 2.6892 1.4493 -0.0808 C.ar 1 LIG1 0.1207 5 C 1.2652 -0.4804 0.3646 C.ar 1 LIG1 0.1207 6 C 2.5460 0.0689 0.1610 C.ar 1 LIG1 0.0213 7 N -2.7733 3.4625 -1.4243 N.3 1 LIG1 -0.3110 8 C -0.9570 2.6393 0.0419 C.3 1 LIG1 0.0928 9 C -1.7463 2.4330 -1.2619 C.3 1 LIG1 0.0263 10 O 3.9280 1.9852 -0.2807 O.3 1 LIG1 -0.5066 11 O 1.1283 -1.8180 0.5965 O.3 1 LIG1 -0.5066 12 O -1.8237 2.3936 1.1328 O.3 1 LIG1 -0.3859 13 C -3.6731 3.2781 -2.5656 C.3 1 LIG1 0.0021 14 C -4.7921 4.3263 -2.5094 C.3 1 LIG1 -0.0499 15 C -2.9251 3.3440 -3.9087 C.3 1 LIG1 -0.0499 16 H 1.6703 3.3371 -0.3059 H 1 LIG1 0.0658 17 H -0.8536 -0.0740 0.4816 H 1 LIG1 0.0658 18 H 3.4157 -0.5714 0.1895 H 1 LIG1 0.0691 19 H -3.3162 3.5208 -0.5678 H 1 LIG1 0.1223 20 H -0.6266 3.6774 0.1066 H 1 LIG1 0.0656 21 H -1.0515 2.4745 -2.1008 H 1 LIG1 0.0453 22 H -2.1942 1.4383 -1.2732 H 1 LIG1 0.0453 23 H 4.6220 1.3454 -0.2373 H 1 LIG1 0.2921 24 H 0.2303 -2.0845 0.7209 H 1 LIG1 0.2921 25 H -1.3609 2.5950 1.9318 H 1 LIG1 0.2103 26 H -4.1431 2.2967 -2.4885 H 1 LIG1 0.0455 27 H -5.5018 4.1866 -3.3254 H 1 LIG1 0.0245 28 H -5.3508 4.2576 -1.5754 H 1 LIG1 0.0245 29 H -4.3930 5.3384 -2.5860 H 1 LIG1 0.0245 30 H -3.6219 3.2771 -4.7446 H 1 LIG1 0.0245 31 H -2.3755 4.2803 -4.0115 H 1 LIG1 0.0245 32 H -2.2170 2.5234 -4.0218 H 1 LIG1 0.0245 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 16 1 6 3 5 ar 7 3 17 1 8 4 10 1 9 4 6 ar 10 5 6 ar 11 5 11 1 12 6 18 1 13 7 9 1 14 7 13 1 15 7 19 1 16 8 9 1 17 8 12 1 18 8 20 1 19 9 21 1 20 9 22 1 21 10 23 1 22 11 24 1 23 12 25 1 24 13 14 1 25 13 15 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE CLORAZEPATE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.7501 -3.0514 2.3478 Cl 1 LIG1 -0.0835 2 O -2.7781 -0.1953 2.0073 O.2 1 LIG1 -0.2725 3 O 0.3307 0.3054 -1.3448 O.3 1 LIG1 -0.4788 4 OXT 0.2850 1.0729 0.7875 O.2 1 LIG1 -0.2480 5 N -0.9064 -1.2066 2.6883 N.am 1 LIG1 -0.2827 6 N -0.9310 -2.0930 -0.2121 N.2 1 LIG1 -0.2586 7 C 0.8635 -2.4431 1.4155 C.ar 1 LIG1 0.0231 8 C -0.0228 -2.8466 0.2810 C.2 1 LIG1 0.0760 9 C 0.4148 -1.6974 2.5433 C.ar 1 LIG1 0.0428 10 CA -1.2482 -0.7470 0.2436 C.3 1 LIG1 0.2230 11 C 0.1332 -4.1955 -0.3227 C.ar 1 LIG1 0.0006 12 C -1.6965 -0.7065 1.7235 C.2 1 LIG1 0.2529 13 C 2.2222 -2.8401 1.3743 C.ar 1 LIG1 -0.0324 14 C 1.2983 -1.4231 3.6084 C.ar 1 LIG1 -0.0385 15 C 3.1036 -2.5434 2.4298 C.ar 1 LIG1 0.0417 16 C 2.6392 -1.8406 3.5536 C.ar 1 LIG1 -0.0416 17 C 0.3096 -5.3271 0.5059 C.ar 1 LIG1 -0.0526 18 C 0.0903 -4.3617 -1.7264 C.ar 1 LIG1 -0.0526 19 C -0.1382 0.2908 -0.0640 C.2 1 LIG1 0.3387 20 C 0.4523 -6.6074 -0.0636 C.ar 1 LIG1 -0.0611 21 C 0.2332 -5.6434 -2.2928 C.ar 1 LIG1 -0.0611 22 C 0.4152 -6.7657 -1.4622 C.ar 1 LIG1 -0.0617 23 HA -2.1084 -0.4171 -0.3404 H 1 LIG1 0.0760 24 H -1.2289 -1.0694 3.6349 H 1 LIG1 0.1549 25 H 2.6029 -3.3907 0.5258 H 1 LIG1 0.0639 26 H 0.9535 -0.8710 4.4708 H 1 LIG1 0.0637 27 H 3.3101 -1.6152 4.3696 H 1 LIG1 0.0633 28 H 0.3344 -5.2224 1.5811 H 1 LIG1 0.0624 29 H -0.0470 -3.5094 -2.3765 H 1 LIG1 0.0624 30 H 0.5884 -7.4689 0.5733 H 1 LIG1 0.0618 31 H 0.2028 -5.7653 -3.3655 H 1 LIG1 0.0618 32 H 0.5243 -7.7481 -1.8978 H 1 LIG1 0.0618 33 H 0.9961 0.9635 -1.4726 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 2 12 2 3 3 19 1 4 3 33 1 5 4 19 2 6 5 9 1 7 5 12 am 8 5 24 1 9 6 8 2 10 6 10 1 11 7 8 1 12 7 9 ar 13 7 13 ar 14 8 11 1 15 9 14 ar 16 10 12 1 17 10 19 1 18 10 23 1 19 11 17 ar 20 11 18 ar 21 13 15 ar 22 13 25 1 23 14 16 ar 24 14 26 1 25 15 16 ar 26 16 27 1 27 17 20 ar 28 17 28 1 29 18 21 ar 30 18 29 1 31 20 22 ar 32 20 30 1 33 21 22 ar 34 21 31 1 35 22 32 1 @MOLECULE CLORAZEPATE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.3605 -4.0574 4.0221 Cl 1 LIG1 -0.0835 2 O -0.7779 1.2559 -0.4038 O.2 1 LIG1 -0.2725 3 O -2.7140 -1.9039 2.3200 O.3 1 LIG1 -0.4788 4 OXT -1.3786 -0.1332 2.7881 O.2 1 LIG1 -0.2480 5 N 0.8803 0.0905 0.5352 N.am 1 LIG1 -0.2827 6 N -1.0414 -2.1740 -0.0793 N.2 1 LIG1 -0.2586 7 C 1.0347 -2.3184 1.2094 C.ar 1 LIG1 0.0231 8 C 0.0231 -2.8138 0.2262 C.2 1 LIG1 0.0760 9 C 1.4359 -0.9555 1.3127 C.ar 1 LIG1 0.0428 10 CA -1.4336 -0.8819 0.4654 C.3 1 LIG1 0.2230 11 C 0.2440 -4.1162 -0.4546 C.ar 1 LIG1 0.0006 12 C -0.4033 0.2320 0.1644 C.2 1 LIG1 0.2529 13 C 1.6408 -3.2611 2.0751 C.ar 1 LIG1 -0.0324 14 C 2.4535 -0.5831 2.2162 C.ar 1 LIG1 -0.0385 15 C 2.6389 -2.8788 2.9896 C.ar 1 LIG1 0.0417 16 C 3.0527 -1.5383 3.0551 C.ar 1 LIG1 -0.0416 17 C 1.5242 -4.4466 -0.9545 C.ar 1 LIG1 -0.0526 18 C -0.8244 -5.0271 -0.6228 C.ar 1 LIG1 -0.0526 19 C -1.8246 -0.9326 1.9648 C.2 1 LIG1 0.3387 20 C 1.7351 -5.6781 -1.6048 C.ar 1 LIG1 -0.0611 21 C -0.6103 -6.2577 -1.2738 C.ar 1 LIG1 -0.0611 22 C 0.6688 -6.5839 -1.7637 C.ar 1 LIG1 -0.0617 23 HA -2.3491 -0.5926 -0.0523 H 1 LIG1 0.0760 24 H 1.4733 0.8923 0.3790 H 1 LIG1 0.1549 25 H 1.3479 -4.3008 2.0383 H 1 LIG1 0.0639 26 H 2.7686 0.4483 2.2832 H 1 LIG1 0.0637 27 H 3.8229 -1.2402 3.7512 H 1 LIG1 0.0633 28 H 2.3511 -3.7595 -0.8454 H 1 LIG1 0.0624 29 H -1.8112 -4.7913 -0.2505 H 1 LIG1 0.0624 30 H 2.7153 -5.9271 -1.9838 H 1 LIG1 0.0618 31 H -1.4286 -6.9518 -1.3975 H 1 LIG1 0.0618 32 H 0.8316 -7.5277 -2.2630 H 1 LIG1 0.0618 33 H -2.9202 -1.8779 3.2414 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 2 12 2 3 3 19 1 4 3 33 1 5 4 19 2 6 5 9 1 7 5 12 am 8 5 24 1 9 6 8 2 10 6 10 1 11 7 8 1 12 7 9 ar 13 7 13 ar 14 8 11 1 15 9 14 ar 16 10 12 1 17 10 19 1 18 10 23 1 19 11 17 ar 20 11 18 ar 21 13 15 ar 22 13 25 1 23 14 16 ar 24 14 26 1 25 15 16 ar 26 16 27 1 27 17 20 ar 28 17 28 1 29 18 21 ar 30 18 29 1 31 20 22 ar 32 20 30 1 33 21 22 ar 34 21 31 1 35 22 32 1 @MOLECULE TERBUTALINE 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5889 1.6561 0.2173 O.3 1 LIG1 -0.3859 2 O 1.0832 -3.2763 3.3472 O.3 1 LIG1 -0.5066 3 O 3.7069 0.7159 2.8523 O.3 1 LIG1 -0.5066 4 N 1.0657 -0.0264 -1.6508 N.3 1 LIG1 -0.3085 5 C 1.4018 -0.4612 -3.0158 C.3 1 LIG1 0.0108 6 C -0.2910 -0.2975 -1.1597 C.3 1 LIG1 0.0266 7 C -0.5007 0.2451 0.2667 C.3 1 LIG1 0.0928 8 C 2.8676 -0.0740 -3.2773 C.3 1 LIG1 -0.0473 9 C 1.2533 -1.9896 -3.1556 C.3 1 LIG1 -0.0473 10 C 0.5083 0.2491 -4.0527 C.3 1 LIG1 -0.0473 11 C 0.5235 -0.2765 1.2690 C.ar 1 LIG1 -0.0111 12 C 1.6673 0.4808 1.6097 C.ar 1 LIG1 -0.0143 13 C 0.3336 -1.5449 1.8582 C.ar 1 LIG1 -0.0143 14 C 1.2719 -2.0496 2.7803 C.ar 1 LIG1 0.1207 15 C 2.6058 -0.0232 2.5311 C.ar 1 LIG1 0.1207 16 C 2.4076 -1.2884 3.1177 C.ar 1 LIG1 0.0213 17 H 1.2599 0.9650 -1.5486 H 1 LIG1 0.1225 18 H -0.4735 -1.3717 -1.1493 H 1 LIG1 0.0453 19 H -1.0406 0.1402 -1.8185 H 1 LIG1 0.0453 20 H -1.4807 -0.0929 0.6060 H 1 LIG1 0.0656 21 H 3.1865 -0.3720 -4.2767 H 1 LIG1 0.0247 22 H 3.0169 1.0033 -3.1943 H 1 LIG1 0.0247 23 H 3.5384 -0.5542 -2.5635 H 1 LIG1 0.0247 24 H 1.6097 -2.3307 -4.1282 H 1 LIG1 0.0247 25 H 1.8296 -2.5158 -2.3936 H 1 LIG1 0.0247 26 H 0.2155 -2.3115 -3.0692 H 1 LIG1 0.0247 27 H 0.8296 0.0189 -5.0691 H 1 LIG1 0.0247 28 H -0.5350 -0.0570 -3.9760 H 1 LIG1 0.0247 29 H 0.5466 1.3329 -3.9365 H 1 LIG1 0.0247 30 H 1.8347 1.4486 1.1599 H 1 LIG1 0.0658 31 H -0.5348 -2.1329 1.5986 H 1 LIG1 0.0658 32 H -0.8389 1.9693 1.0732 H 1 LIG1 0.2103 33 H 3.1253 -1.6787 3.8246 H 1 LIG1 0.0691 34 H 0.2958 -3.7069 3.0517 H 1 LIG1 0.2921 35 H 4.2748 0.2869 3.4737 H 1 LIG1 0.2921 @BOND 1 1 32 1 2 1 7 1 3 2 14 1 4 2 34 1 5 3 15 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 17 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 11 1 17 7 20 1 18 8 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 12 ar 28 11 13 ar 29 12 15 ar 30 12 30 1 31 13 14 ar 32 13 31 1 33 14 16 ar 34 15 16 ar 35 16 33 1 @MOLECULE TERBUTALINE 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2418 1.0184 0.2779 O.3 1 LIG1 -0.3859 2 O 3.9858 -0.0501 3.1729 O.3 1 LIG1 -0.5066 3 O 0.2891 -3.1058 2.9210 O.3 1 LIG1 -0.5066 4 N 0.5433 -0.5406 -1.6379 N.3 1 LIG1 -0.3085 5 C 1.0644 -0.8986 -2.9665 C.3 1 LIG1 0.0108 6 C 0.6539 0.8609 -1.2114 C.3 1 LIG1 0.0266 7 C 0.1710 1.0637 0.2381 C.3 1 LIG1 0.0928 8 C 0.8060 -2.4006 -3.1758 C.3 1 LIG1 -0.0473 9 C 0.3398 -0.1039 -4.0714 C.3 1 LIG1 -0.0473 10 C 2.5830 -0.6418 -3.0462 C.3 1 LIG1 -0.0473 11 C 0.8489 0.1294 1.2345 C.ar 1 LIG1 -0.0111 12 C 0.2389 -1.0819 1.6326 C.ar 1 LIG1 -0.0143 13 C 2.1148 0.4708 1.7571 C.ar 1 LIG1 -0.0143 14 C 2.7622 -0.3848 2.6704 C.ar 1 LIG1 0.1207 15 C 0.8860 -1.9379 2.5450 C.ar 1 LIG1 0.1207 16 C 2.1476 -1.5887 3.0651 C.ar 1 LIG1 0.0213 17 H 0.9575 -1.1413 -0.9320 H 1 LIG1 0.1225 18 H 0.0974 1.5189 -1.8787 H 1 LIG1 0.0453 19 H 1.6948 1.1789 -1.2586 H 1 LIG1 0.0453 20 H 0.4301 2.0826 0.5289 H 1 LIG1 0.0656 21 H 1.1676 -2.7357 -4.1487 H 1 LIG1 0.0247 22 H 1.3074 -3.0017 -2.4160 H 1 LIG1 0.0247 23 H -0.2591 -2.6309 -3.1264 H 1 LIG1 0.0247 24 H 0.6440 -0.4432 -5.0621 H 1 LIG1 0.0247 25 H -0.7420 -0.2246 -4.0026 H 1 LIG1 0.0247 26 H 0.5590 0.9627 -4.0211 H 1 LIG1 0.0247 27 H 2.9945 -1.0176 -3.9837 H 1 LIG1 0.0247 28 H 2.8248 0.4200 -3.0010 H 1 LIG1 0.0247 29 H 3.1148 -1.1395 -2.2343 H 1 LIG1 0.0247 30 H -0.7249 -1.3634 1.2335 H 1 LIG1 0.0658 31 H 2.5908 1.3919 1.4532 H 1 LIG1 0.0658 32 H -1.5246 1.2618 1.1459 H 1 LIG1 0.2103 33 H 2.6473 -2.2427 3.7649 H 1 LIG1 0.0691 34 H 4.3109 0.7751 2.8470 H 1 LIG1 0.2921 35 H 0.8039 -3.6067 3.5350 H 1 LIG1 0.2921 @BOND 1 1 32 1 2 1 7 1 3 2 14 1 4 2 34 1 5 3 15 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 17 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 11 1 17 7 20 1 18 8 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 12 ar 28 11 13 ar 29 12 15 ar 30 12 30 1 31 13 14 ar 32 13 31 1 33 14 16 ar 34 15 16 ar 35 16 33 1 @MOLECULE CLORAZEPATE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 4.2402 -3.3834 -3.0112 Cl 1 LIG1 -0.0835 2 O -2.8912 -0.0235 -1.3375 O.2 1 LIG1 -0.2725 3 O 0.8097 0.2799 1.3759 O.3 1 LIG1 -0.4788 4 OXT 0.4212 1.0398 -0.7240 O.2 1 LIG1 -0.2480 5 N -1.2481 -1.1618 -2.3347 N.am 1 LIG1 -0.2827 6 N -0.7943 -2.0324 0.5349 N.2 1 LIG1 -0.2586 7 C 0.6414 -2.5098 -1.3893 C.ar 1 LIG1 0.0231 8 C -0.0444 -2.8477 -0.1044 C.2 1 LIG1 0.0760 9 C 0.0419 -1.7403 -2.4274 C.ar 1 LIG1 0.0428 10 CA -1.1012 -0.6700 0.1232 C.3 1 LIG1 0.2230 11 C 0.1316 -4.2016 0.4826 C.ar 1 LIG1 0.0006 12 C -1.8117 -0.6054 -1.2494 C.2 1 LIG1 0.2529 13 C 1.9552 -2.9976 -1.5925 C.ar 1 LIG1 -0.0324 14 C 0.7294 -1.5308 -3.6414 C.ar 1 LIG1 -0.0385 15 C 2.6439 -2.7656 -2.7970 C.ar 1 LIG1 0.0417 16 C 2.0269 -2.0377 -3.8275 C.ar 1 LIG1 -0.0416 17 C 0.0770 -5.3459 -0.3455 C.ar 1 LIG1 -0.0526 18 C 0.3381 -4.3586 1.8726 C.ar 1 LIG1 -0.0526 19 C 0.1122 0.2917 0.2038 C.2 1 LIG1 0.3387 20 C 0.2382 -6.6305 0.2092 C.ar 1 LIG1 -0.0611 21 C 0.4987 -5.6447 2.4242 C.ar 1 LIG1 -0.0611 22 C 0.4500 -6.7801 1.5931 C.ar 1 LIG1 -0.0617 23 HA -1.8151 -0.2802 0.8500 H 1 LIG1 0.0760 24 H -1.7305 -1.0071 -3.2079 H 1 LIG1 0.1549 25 H 2.4492 -3.5691 -0.8196 H 1 LIG1 0.0639 26 H 0.2681 -0.9602 -4.4345 H 1 LIG1 0.0637 27 H 2.5487 -1.8616 -4.7568 H 1 LIG1 0.0633 28 H -0.0906 -5.2476 -1.4085 H 1 LIG1 0.0624 29 H 0.3797 -3.4962 2.5227 H 1 LIG1 0.0624 30 H 0.1973 -7.5020 -0.4276 H 1 LIG1 0.0618 31 H 0.6593 -5.7598 3.4861 H 1 LIG1 0.0618 32 H 0.5729 -7.7658 2.0174 H 1 LIG1 0.0618 33 H 1.5291 0.8920 1.3681 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 2 12 2 3 3 19 1 4 3 33 1 5 4 19 2 6 5 9 1 7 5 12 am 8 5 24 1 9 6 8 2 10 6 10 1 11 7 8 1 12 7 9 ar 13 7 13 ar 14 8 11 1 15 9 14 ar 16 10 12 1 17 10 19 1 18 10 23 1 19 11 17 ar 20 11 18 ar 21 13 15 ar 22 13 25 1 23 14 16 ar 24 14 26 1 25 15 16 ar 26 16 27 1 27 17 20 ar 28 17 28 1 29 18 21 ar 30 18 29 1 31 20 22 ar 32 20 30 1 33 21 22 ar 34 21 31 1 35 22 32 1 @MOLECULE CLORAZEPATE 33 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.5190 -4.2943 -4.3765 Cl 1 LIG1 -0.0835 2 O -0.3992 1.2973 0.6401 O.2 1 LIG1 -0.2725 3 O -2.9957 -1.7370 -1.6409 O.3 1 LIG1 -0.4788 4 OXT -1.6556 -0.0604 -2.3695 O.2 1 LIG1 -0.2480 5 N 0.9831 0.0212 -0.5643 N.am 1 LIG1 -0.2827 6 N -0.9378 -2.1088 0.4215 N.2 1 LIG1 -0.2586 7 C 0.8573 -2.3950 -1.2179 C.ar 1 LIG1 0.0231 8 C 0.0103 -2.8189 -0.0610 C.2 1 LIG1 0.0760 9 C 1.3203 -1.0621 -1.4129 C.ar 1 LIG1 0.0428 10 CA -1.3378 -0.7956 -0.0635 C.3 1 LIG1 0.2230 11 C 0.2663 -4.1306 0.5889 C.ar 1 LIG1 0.0006 12 C -0.2004 0.2487 0.0296 C.2 1 LIG1 0.2529 13 C 1.2347 -3.3789 -2.1639 C.ar 1 LIG1 -0.0324 14 C 2.1796 -0.7611 -2.4906 C.ar 1 LIG1 -0.0385 15 C 2.0736 -3.0668 -3.2492 C.ar 1 LIG1 0.0417 16 C 2.5543 -1.7568 -3.4089 C.ar 1 LIG1 -0.0416 17 C 1.5918 -4.5433 0.8550 C.ar 1 LIG1 -0.0526 18 C -0.8106 -4.9681 0.9610 C.ar 1 LIG1 -0.0526 19 C -1.9960 -0.8255 -1.4670 C.2 1 LIG1 0.3387 20 C 1.8368 -5.7838 1.4756 C.ar 1 LIG1 -0.0611 21 C -0.5622 -6.2079 1.5817 C.ar 1 LIG1 -0.0611 22 C 0.7607 -6.6163 1.8380 C.ar 1 LIG1 -0.0617 23 HA -2.1240 -0.4444 0.6061 H 1 LIG1 0.0760 24 H 1.6451 0.7825 -0.5299 H 1 LIG1 0.1549 25 H 0.8869 -4.3967 -2.0589 H 1 LIG1 0.0639 26 H 2.5432 0.2469 -2.6293 H 1 LIG1 0.0637 27 H 3.2035 -1.5129 -4.2370 H 1 LIG1 0.0633 28 H 2.4278 -3.9129 0.5880 H 1 LIG1 0.0624 29 H -1.8311 -4.6687 0.7691 H 1 LIG1 0.0624 30 H 2.8514 -6.0958 1.6755 H 1 LIG1 0.0618 31 H -1.3876 -6.8458 1.8616 H 1 LIG1 0.0618 32 H 0.9499 -7.5671 2.3144 H 1 LIG1 0.0618 33 H -3.3630 -1.7007 -2.5104 H 1 LIG1 0.2951 @BOND 1 1 15 1 2 2 12 2 3 3 19 1 4 3 33 1 5 4 19 2 6 5 9 1 7 5 12 am 8 5 24 1 9 6 8 2 10 6 10 1 11 7 8 1 12 7 9 ar 13 7 13 ar 14 8 11 1 15 9 14 ar 16 10 12 1 17 10 19 1 18 10 23 1 19 11 17 ar 20 11 18 ar 21 13 15 ar 22 13 25 1 23 14 16 ar 24 14 26 1 25 15 16 ar 26 16 27 1 27 17 20 ar 28 17 28 1 29 18 21 ar 30 18 29 1 31 20 22 ar 32 20 30 1 33 21 22 ar 34 21 31 1 35 22 32 1 @MOLECULE TERBUTALINE 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5875 1.7230 -0.0355 O.3 1 LIG1 -0.3859 2 O 0.9765 -3.2432 -3.1566 O.3 1 LIG1 -0.5066 3 O 3.7216 0.6599 -2.6123 O.3 1 LIG1 -0.5066 4 N 1.0498 -0.0366 1.8381 N.3 1 LIG1 -0.3085 5 C 1.4080 -0.5991 3.1496 C.3 1 LIG1 0.0108 6 C -0.3252 -0.2321 1.3591 C.3 1 LIG1 0.0266 7 C -0.5222 0.3109 -0.0698 C.3 1 LIG1 0.0928 8 C 2.8781 -0.2370 3.4227 C.3 1 LIG1 -0.0473 9 C 0.5260 0.0014 4.2625 C.3 1 LIG1 -0.0473 10 C 1.2699 -2.1351 3.1426 C.3 1 LIG1 -0.0473 11 C 0.4920 -0.2382 -1.0673 C.ar 1 LIG1 -0.0111 12 C 1.6626 0.4841 -1.3924 C.ar 1 LIG1 -0.0143 13 C 0.2674 -1.4968 -1.6653 C.ar 1 LIG1 -0.0143 14 C 1.1983 -2.0261 -2.5810 C.ar 1 LIG1 0.1207 15 C 2.5938 -0.0448 -2.3071 C.ar 1 LIG1 0.1207 16 C 2.3611 -1.2999 -2.9027 C.ar 1 LIG1 0.0213 17 H 1.7021 -0.3645 1.1326 H 1 LIG1 0.1225 18 H -1.0447 0.2352 2.0314 H 1 LIG1 0.0453 19 H -0.5613 -1.2954 1.3421 H 1 LIG1 0.0453 20 H -1.5084 -0.0102 -0.4078 H 1 LIG1 0.0656 21 H 3.2115 -0.6234 4.3866 H 1 LIG1 0.0247 22 H 3.5392 -0.6487 2.6591 H 1 LIG1 0.0247 23 H 3.0249 0.8439 3.4358 H 1 LIG1 0.0247 24 H 0.8586 -0.3285 5.2473 H 1 LIG1 0.0247 25 H 0.5628 1.0915 4.2535 H 1 LIG1 0.0247 26 H -0.5179 -0.2966 4.1650 H 1 LIG1 0.0247 27 H 1.6488 -2.5661 4.0699 H 1 LIG1 0.0247 28 H 0.2323 -2.4555 3.0490 H 1 LIG1 0.0247 29 H 1.8319 -2.5824 2.3218 H 1 LIG1 0.0247 30 H 1.8550 1.4440 -0.9351 H 1 LIG1 0.0658 31 H -0.6218 -2.0582 -1.4176 H 1 LIG1 0.0658 32 H -0.8265 2.0325 -0.8956 H 1 LIG1 0.2103 33 H 3.0731 -1.7092 -3.6046 H 1 LIG1 0.0691 34 H 0.1702 -3.6482 -2.8760 H 1 LIG1 0.2921 35 H 4.2797 0.2192 -3.2345 H 1 LIG1 0.2921 @BOND 1 1 32 1 2 1 7 1 3 2 14 1 4 2 34 1 5 3 15 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 17 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 11 1 17 7 20 1 18 8 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 12 ar 28 11 13 ar 29 12 15 ar 30 12 30 1 31 13 14 ar 32 13 31 1 33 14 16 ar 34 15 16 ar 35 16 33 1 @MOLECULE TERBUTALINE 35 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.1942 0.9921 0.0214 O.3 1 LIG1 -0.3859 2 O 3.9202 -0.0111 -3.1022 O.3 1 LIG1 -0.5066 3 O 0.1773 -3.0118 -2.8716 O.3 1 LIG1 -0.5066 4 N 0.6022 -0.6278 1.8124 N.3 1 LIG1 -0.3085 5 C 1.0440 -1.0158 3.1612 C.3 1 LIG1 0.0108 6 C 0.7559 0.7782 1.4187 C.3 1 LIG1 0.0266 7 C 0.2195 1.0350 -0.0023 C.3 1 LIG1 0.0928 8 C 0.7882 -2.5249 3.3159 C.3 1 LIG1 -0.0473 9 C 2.5500 -0.7401 3.3445 C.3 1 LIG1 -0.0473 10 C 0.2385 -0.2628 4.2393 C.3 1 LIG1 -0.0473 11 C 0.8487 0.1328 -1.0586 C.ar 1 LIG1 -0.0111 12 C 0.2048 -1.0487 -1.4913 C.ar 1 LIG1 -0.0143 13 C 2.1038 0.4761 -1.6056 C.ar 1 LIG1 -0.0143 14 C 2.7069 -0.3478 -2.5765 C.ar 1 LIG1 0.1207 15 C 0.8073 -1.8729 -2.4616 C.ar 1 LIG1 0.1207 16 C 2.0583 -1.5219 -3.0055 C.ar 1 LIG1 0.0213 17 H -0.3656 -0.9031 1.6755 H 1 LIG1 0.1225 18 H 1.8090 1.0570 1.4444 H 1 LIG1 0.0453 19 H 0.2411 1.4386 2.1160 H 1 LIG1 0.0453 20 H 0.4720 2.0624 -0.2681 H 1 LIG1 0.0656 21 H 1.0980 -2.8832 4.2983 H 1 LIG1 0.0247 22 H -0.2695 -2.7646 3.1994 H 1 LIG1 0.0247 23 H 1.3390 -3.0994 2.5700 H 1 LIG1 0.0247 24 H 2.9066 -1.1300 4.2984 H 1 LIG1 0.0247 25 H 3.1388 -1.2132 2.5576 H 1 LIG1 0.0247 26 H 2.7770 0.3259 3.3344 H 1 LIG1 0.0247 27 H 0.4808 -0.6307 5.2370 H 1 LIG1 0.0247 28 H 0.4491 0.8066 4.2390 H 1 LIG1 0.0247 29 H -0.8353 -0.3906 4.0969 H 1 LIG1 0.0247 30 H -0.7508 -1.3330 -1.0752 H 1 LIG1 0.0658 31 H 2.6056 1.3742 -1.2758 H 1 LIG1 0.0658 32 H -1.5152 1.2706 -0.8227 H 1 LIG1 0.2103 33 H 2.5239 -2.1516 -3.7496 H 1 LIG1 0.0691 34 H 4.2721 0.7900 -2.7455 H 1 LIG1 0.2921 35 H 0.6664 -3.4950 -3.5197 H 1 LIG1 0.2921 @BOND 1 1 32 1 2 1 7 1 3 2 14 1 4 2 34 1 5 3 15 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 17 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 18 1 15 6 19 1 16 7 11 1 17 7 20 1 18 8 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 12 ar 28 11 13 ar 29 12 15 ar 30 12 30 1 31 13 14 ar 32 13 31 1 33 14 16 ar 34 15 16 ar 35 16 33 1 @MOLECULE NICOTINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1850 1.6124 0.1681 N.3 1 LIG1 -0.2984 2 N -2.9804 -0.3829 2.3556 N.ar 1 LIG1 -0.2629 3 C 0.1342 0.1542 0.2099 C.3 1 LIG1 0.0368 4 C 1.3447 -0.2040 1.0785 C.3 1 LIG1 -0.0320 5 C 2.3283 0.9426 0.8548 C.3 1 LIG1 -0.0385 6 C 1.5903 1.9090 -0.0733 C.3 1 LIG1 -0.0008 7 C -1.1736 -0.4274 0.7263 C.ar 1 LIG1 -0.0122 8 C -0.6561 2.1706 -0.8820 C.3 1 LIG1 -0.0122 9 C -1.7628 -1.5371 0.0866 C.ar 1 LIG1 -0.0542 10 C -1.8241 0.1081 1.8604 C.ar 1 LIG1 0.0322 11 C -2.9687 -2.0552 0.5958 C.ar 1 LIG1 -0.0433 12 C -3.5360 -1.4422 1.7300 C.ar 1 LIG1 0.0276 13 H 0.3106 -0.2228 -0.7997 H 1 LIG1 0.0512 14 H 1.0701 -0.2350 2.1340 H 1 LIG1 0.0284 15 H 1.7593 -1.1779 0.8170 H 1 LIG1 0.0284 16 H 2.5660 1.4260 1.8031 H 1 LIG1 0.0278 17 H 3.2638 0.6022 0.4100 H 1 LIG1 0.0278 18 H 1.8481 1.6944 -1.1120 H 1 LIG1 0.0427 19 H 1.8284 2.9536 0.1302 H 1 LIG1 0.0427 20 H -0.5563 3.2560 -0.9095 H 1 LIG1 0.0391 21 H -0.3859 1.7771 -1.8629 H 1 LIG1 0.0391 22 H -1.7051 1.9371 -0.6981 H 1 LIG1 0.0391 23 H -1.3005 -1.9854 -0.7806 H 1 LIG1 0.0622 24 H -1.4054 0.9524 2.3882 H 1 LIG1 0.0833 25 H -3.4476 -2.9031 0.1289 H 1 LIG1 0.0633 26 H -4.4602 -1.8140 2.1471 H 1 LIG1 0.0829 @BOND 1 1 3 1 2 1 6 1 3 1 8 1 4 2 10 ar 5 2 12 ar 6 3 4 1 7 3 7 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 18 1 16 6 19 1 17 7 9 ar 18 7 10 ar 19 8 20 1 20 8 21 1 21 8 22 1 22 9 11 ar 23 9 23 1 24 10 24 1 25 11 12 ar 26 11 25 1 27 12 26 1 @MOLECULE NICOTINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1893 1.6189 0.1961 N.3 1 LIG1 -0.2984 2 N -3.2080 -1.0472 -0.1725 N.ar 1 LIG1 -0.2629 3 C 0.1931 0.3327 0.8863 C.3 1 LIG1 0.0368 4 C 1.2574 -0.4611 0.1211 C.3 1 LIG1 -0.0320 5 C 2.2158 0.6010 -0.4132 C.3 1 LIG1 -0.0385 6 C 1.6016 1.9313 0.0258 C.3 1 LIG1 -0.0008 7 C -1.1566 -0.3673 0.9457 C.ar 1 LIG1 -0.0122 8 C -0.4892 2.6590 0.9574 C.3 1 LIG1 -0.0122 9 C -1.5852 -0.9908 2.1353 C.ar 1 LIG1 -0.0542 10 C -2.0073 -0.4295 -0.1807 C.ar 1 LIG1 0.0322 11 C -2.8360 -1.6367 2.1529 C.ar 1 LIG1 -0.0433 12 C -3.6079 -1.6353 0.9747 C.ar 1 LIG1 0.0276 13 H 0.5496 0.4932 1.9060 H 1 LIG1 0.0512 14 H 1.7497 -1.1984 0.7558 H 1 LIG1 0.0284 15 H 0.8136 -0.9945 -0.7209 H 1 LIG1 0.0284 16 H 3.2253 0.4810 -0.0191 H 1 LIG1 0.0278 17 H 2.2731 0.5442 -1.5010 H 1 LIG1 0.0278 18 H 1.7590 2.7288 -0.7011 H 1 LIG1 0.0427 19 H 2.0362 2.2437 0.9772 H 1 LIG1 0.0427 20 H -0.4316 3.6119 0.4304 H 1 LIG1 0.0391 21 H -1.5436 2.4135 1.0873 H 1 LIG1 0.0391 22 H -0.0445 2.7869 1.9452 H 1 LIG1 0.0391 23 H -0.9676 -0.9754 3.0214 H 1 LIG1 0.0622 24 H -1.7172 0.0260 -1.1161 H 1 LIG1 0.0833 25 H -3.1954 -2.1225 3.0479 H 1 LIG1 0.0633 26 H -4.5720 -2.1216 0.9528 H 1 LIG1 0.0829 @BOND 1 1 3 1 2 1 6 1 3 1 8 1 4 2 10 ar 5 2 12 ar 6 3 4 1 7 3 7 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 18 1 16 6 19 1 17 7 9 ar 18 7 10 ar 19 8 20 1 20 8 21 1 21 8 22 1 22 9 11 ar 23 9 23 1 24 10 24 1 25 11 12 ar 26 11 25 1 27 12 26 1 @MOLECULE BITOLTEROL 65 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.5967 -2.1727 -1.6908 O.3 1 LIG1 -0.3859 2 O 1.1692 -3.7496 3.2225 O.3 1 LIG1 -0.4186 3 O 2.1995 -1.5374 4.6477 O.3 1 LIG1 -0.4186 4 O -0.8525 -3.0829 4.0518 O.2 1 LIG1 -0.2445 5 O 4.2013 -2.5952 4.3406 O.2 1 LIG1 -0.2445 6 N -1.0877 0.1302 -0.5548 N.3 1 LIG1 -0.3086 7 C -1.2827 1.3904 -1.2965 C.3 1 LIG1 0.0108 8 C -0.4335 -0.9978 -1.2365 C.3 1 LIG1 0.0266 9 C 1.0810 -1.0864 -0.9497 C.3 1 LIG1 0.0927 10 C -1.8723 2.4144 -0.3110 C.3 1 LIG1 -0.0473 11 C 0.0415 1.9457 -1.8553 C.3 1 LIG1 -0.0473 12 C -2.2878 1.1853 -2.4486 C.3 1 LIG1 -0.0473 13 C 1.3818 -1.2190 0.5371 C.ar 1 LIG1 -0.0142 14 C 1.1379 -2.4343 1.2125 C.ar 1 LIG1 -0.0099 15 C 1.8932 -0.1176 1.2550 C.ar 1 LIG1 -0.0524 16 C 1.3965 -2.5503 2.5933 C.ar 1 LIG1 0.1744 17 C 2.1706 -0.2334 2.6302 C.ar 1 LIG1 -0.0152 18 C 1.9451 -1.4524 3.3007 C.ar 1 LIG1 0.1741 19 C 0.0486 -3.9205 3.9644 C.2 1 LIG1 0.3445 20 C 3.3211 -2.1586 5.0862 C.2 1 LIG1 0.3445 21 C 0.0253 -5.2279 4.6808 C.ar 1 LIG1 0.0594 22 C 3.3734 -2.2738 6.5718 C.ar 1 LIG1 0.0594 23 C -1.1028 -5.5701 5.4617 C.ar 1 LIG1 -0.0475 24 C 1.1077 -6.1389 4.6099 C.ar 1 LIG1 -0.0475 25 C 4.5045 -2.8640 7.1815 C.ar 1 LIG1 -0.0475 26 C 2.3159 -1.8155 7.3952 C.ar 1 LIG1 -0.0475 27 C -0.0701 -7.6950 6.0796 C.ar 1 LIG1 -0.0504 28 C 3.5234 -2.5347 9.3934 C.ar 1 LIG1 -0.0504 29 C -1.1512 -6.7950 6.1549 C.ar 1 LIG1 -0.0581 30 C 1.0583 -7.3633 5.3041 C.ar 1 LIG1 -0.0581 31 C 4.5800 -2.9924 8.5819 C.ar 1 LIG1 -0.0581 32 C 2.3923 -1.9450 8.7955 C.ar 1 LIG1 -0.0581 33 C -0.1229 -9.0136 6.8232 C.3 1 LIG1 -0.0397 34 C 3.6054 -2.6706 10.8998 C.3 1 LIG1 -0.0397 35 H -1.9941 -0.1800 -0.2192 H 1 LIG1 0.1225 36 H -0.6103 -0.9656 -2.3106 H 1 LIG1 0.0453 37 H -0.8967 -1.9236 -0.8936 H 1 LIG1 0.0453 38 H 1.5902 -0.2008 -1.3252 H 1 LIG1 0.0656 39 H -2.0532 3.3753 -0.7942 H 1 LIG1 0.0247 40 H -2.8225 2.0723 0.1010 H 1 LIG1 0.0247 41 H -1.1967 2.5924 0.5268 H 1 LIG1 0.0247 42 H -0.1066 2.9269 -2.3076 H 1 LIG1 0.0247 43 H 0.7892 2.0617 -1.0701 H 1 LIG1 0.0247 44 H 0.4579 1.3034 -2.6313 H 1 LIG1 0.0247 45 H -2.5283 2.1334 -2.9308 H 1 LIG1 0.0247 46 H -1.9014 0.5272 -3.2262 H 1 LIG1 0.0247 47 H -3.2245 0.7576 -2.0890 H 1 LIG1 0.0247 48 H 0.7397 -3.2810 0.6723 H 1 LIG1 0.0659 49 H 2.0725 0.8224 0.7540 H 1 LIG1 0.0622 50 H 2.5360 -2.1847 -1.5873 H 1 LIG1 0.2103 51 H 2.5623 0.6154 3.1714 H 1 LIG1 0.0656 52 H -1.9440 -4.8960 5.5370 H 1 LIG1 0.0626 53 H 1.9905 -5.9164 4.0283 H 1 LIG1 0.0626 54 H 5.3273 -3.2246 6.5809 H 1 LIG1 0.0626 55 H 1.4318 -1.3618 6.9715 H 1 LIG1 0.0626 56 H -2.0221 -7.0404 6.7451 H 1 LIG1 0.0620 57 H 1.8918 -8.0474 5.2389 H 1 LIG1 0.0620 58 H 5.4528 -3.4443 9.0304 H 1 LIG1 0.0620 59 H 1.5775 -1.5896 9.4093 H 1 LIG1 0.0620 60 H -0.5616 -9.7848 6.1899 H 1 LIG1 0.0278 61 H 0.8772 -9.3357 7.1151 H 1 LIG1 0.0278 62 H -0.7261 -8.9265 7.7274 H 1 LIG1 0.0278 63 H 2.6121 -2.7875 11.3344 H 1 LIG1 0.0278 64 H 4.2004 -3.5403 11.1803 H 1 LIG1 0.0278 65 H 4.0679 -1.7833 11.3325 H 1 LIG1 0.0278 @BOND 1 1 50 1 2 1 9 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 20 1 7 4 19 2 8 5 20 2 9 6 7 1 10 6 8 1 11 6 35 1 12 7 10 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 36 1 17 8 37 1 18 9 13 1 19 9 38 1 20 10 39 1 21 10 40 1 22 10 41 1 23 11 42 1 24 11 43 1 25 11 44 1 26 12 45 1 27 12 46 1 28 12 47 1 29 13 14 ar 30 13 15 ar 31 14 16 ar 32 14 48 1 33 15 17 ar 34 15 49 1 35 16 18 ar 36 17 18 ar 37 17 51 1 38 19 21 1 39 20 22 1 40 21 23 ar 41 21 24 ar 42 22 25 ar 43 22 26 ar 44 23 29 ar 45 23 52 1 46 24 30 ar 47 24 53 1 48 25 31 ar 49 25 54 1 50 26 32 ar 51 26 55 1 52 27 29 ar 53 27 30 ar 54 27 33 1 55 28 31 ar 56 28 32 ar 57 28 34 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @MOLECULE BITOLTEROL 65 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.1653 0.1857 0.4182 O.3 1 LIG1 -0.3859 2 O -0.0294 -3.0761 3.8465 O.3 1 LIG1 -0.4186 3 O 2.3675 -1.7332 4.5081 O.3 1 LIG1 -0.4186 4 O -0.9356 -1.8107 5.5190 O.2 1 LIG1 -0.2445 5 O 3.3592 -3.4200 3.3285 O.2 1 LIG1 -0.2445 6 N 0.6765 -1.1315 -1.5745 N.3 1 LIG1 -0.3086 7 C 1.1917 -0.3438 -2.7091 C.3 1 LIG1 0.0108 8 C -0.7056 -0.9140 -1.1220 C.3 1 LIG1 0.0266 9 C -0.8005 0.0456 0.0834 C.3 1 LIG1 0.0927 10 C 2.6794 -0.6978 -2.8774 C.3 1 LIG1 -0.0473 11 C 0.4421 -0.7145 -4.0049 C.3 1 LIG1 -0.0473 12 C 1.0711 1.1715 -2.4553 C.3 1 LIG1 -0.0473 13 C 0.0294 -0.4284 1.2685 C.ar 1 LIG1 -0.0142 14 C -0.3841 -1.5398 2.0341 C.ar 1 LIG1 -0.0099 15 C 1.2273 0.2375 1.6034 C.ar 1 LIG1 -0.0524 16 C 0.3842 -1.9791 3.1313 C.ar 1 LIG1 0.1744 17 C 2.0078 -0.2080 2.6868 C.ar 1 LIG1 -0.0152 18 C 1.6033 -1.3277 3.4414 C.ar 1 LIG1 0.1741 19 C -0.6389 -2.9101 5.0450 C.2 1 LIG1 0.3445 20 C 3.1819 -2.8092 4.3853 C.2 1 LIG1 0.3445 21 C -0.9006 -4.2015 5.7428 C.ar 1 LIG1 0.0594 22 C 3.8329 -3.1897 5.6715 C.ar 1 LIG1 0.0594 23 C -1.5708 -4.1930 6.9878 C.ar 1 LIG1 -0.0475 24 C -0.4888 -5.4425 5.1981 C.ar 1 LIG1 -0.0475 25 C 4.7460 -4.2691 5.6931 C.ar 1 LIG1 -0.0475 26 C 3.5570 -2.5052 6.8805 C.ar 1 LIG1 -0.0475 27 C -1.4127 -6.6260 7.1254 C.ar 1 LIG1 -0.0504 28 C 5.0911 -3.9704 8.0921 C.ar 1 LIG1 -0.0504 29 C -1.8264 -5.3961 7.6737 C.ar 1 LIG1 -0.0581 30 C -0.7445 -6.6451 5.8853 C.ar 1 LIG1 -0.0581 31 C 5.3718 -4.6561 6.8939 C.ar 1 LIG1 -0.0581 32 C 4.1830 -2.8935 8.0809 C.ar 1 LIG1 -0.0581 33 C -1.6896 -7.9204 7.8617 C.3 1 LIG1 -0.0397 34 C 5.7658 -4.3849 9.3834 C.3 1 LIG1 -0.0397 35 H 1.3092 -1.0575 -0.7839 H 1 LIG1 0.1225 36 H -1.1239 -1.8755 -0.8224 H 1 LIG1 0.0453 37 H -1.3388 -0.5619 -1.9351 H 1 LIG1 0.0453 38 H -0.4585 1.0393 -0.2016 H 1 LIG1 0.0656 39 H 3.1262 -0.1570 -3.7125 H 1 LIG1 0.0247 40 H 3.2522 -0.4484 -1.9831 H 1 LIG1 0.0247 41 H 2.8159 -1.7631 -3.0683 H 1 LIG1 0.0247 42 H 0.8894 -0.2237 -4.8700 H 1 LIG1 0.0247 43 H 0.4747 -1.7892 -4.1880 H 1 LIG1 0.0247 44 H -0.6054 -0.4157 -3.9804 H 1 LIG1 0.0247 45 H 1.5451 1.7404 -3.2559 H 1 LIG1 0.0247 46 H 0.0313 1.4961 -2.4137 H 1 LIG1 0.0247 47 H 1.5554 1.4614 -1.5223 H 1 LIG1 0.0247 48 H -1.2985 -2.0575 1.7827 H 1 LIG1 0.0659 49 H 1.5559 1.0905 1.0279 H 1 LIG1 0.0622 50 H -2.2406 0.8351 1.1007 H 1 LIG1 0.2103 51 H 2.9244 0.3068 2.9349 H 1 LIG1 0.0656 52 H -1.8965 -3.2625 7.4303 H 1 LIG1 0.0626 53 H 0.0292 -5.4952 4.2516 H 1 LIG1 0.0626 54 H 4.9766 -4.8123 4.7878 H 1 LIG1 0.0626 55 H 2.8633 -1.6776 6.9105 H 1 LIG1 0.0626 56 H -2.3414 -5.3705 8.6230 H 1 LIG1 0.0620 57 H -0.4246 -7.5832 5.4558 H 1 LIG1 0.0620 58 H 6.0681 -5.4820 6.8911 H 1 LIG1 0.0620 59 H 3.9622 -2.3606 8.9943 H 1 LIG1 0.0620 60 H -2.6543 -8.3269 7.5574 H 1 LIG1 0.0278 61 H -0.9202 -8.6625 7.6466 H 1 LIG1 0.0278 62 H -1.7092 -7.7582 8.9399 H 1 LIG1 0.0278 63 H 5.1243 -4.1792 10.2408 H 1 LIG1 0.0278 64 H 5.9913 -5.4517 9.3796 H 1 LIG1 0.0278 65 H 6.6991 -3.8365 9.5126 H 1 LIG1 0.0278 @BOND 1 1 50 1 2 1 9 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 20 1 7 4 19 2 8 5 20 2 9 6 7 1 10 6 8 1 11 6 35 1 12 7 10 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 36 1 17 8 37 1 18 9 13 1 19 9 38 1 20 10 39 1 21 10 40 1 22 10 41 1 23 11 42 1 24 11 43 1 25 11 44 1 26 12 45 1 27 12 46 1 28 12 47 1 29 13 14 ar 30 13 15 ar 31 14 16 ar 32 14 48 1 33 15 17 ar 34 15 49 1 35 16 18 ar 36 17 18 ar 37 17 51 1 38 19 21 1 39 20 22 1 40 21 23 ar 41 21 24 ar 42 22 25 ar 43 22 26 ar 44 23 29 ar 45 23 52 1 46 24 30 ar 47 24 53 1 48 25 31 ar 49 25 54 1 50 26 32 ar 51 26 55 1 52 27 29 ar 53 27 30 ar 54 27 33 1 55 28 31 ar 56 28 32 ar 57 28 34 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @MOLECULE BITOLTEROL 65 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 2.6655 -2.4907 2.1103 O.3 1 LIG1 -0.3859 2 O 1.4528 -3.6017 -2.7659 O.3 1 LIG1 -0.4186 3 O 2.5719 -1.5299 -4.2680 O.3 1 LIG1 -0.4186 4 O 3.2178 -4.9952 -2.3589 O.2 1 LIG1 -0.2445 5 O 4.6196 -2.5312 -4.4210 O.2 1 LIG1 -0.2445 6 N 0.1465 -0.8792 1.5091 N.3 1 LIG1 -0.3086 7 C -1.0543 -0.1186 1.8893 C.3 1 LIG1 0.0108 8 C 1.4448 -0.4083 2.0103 C.3 1 LIG1 0.0266 9 C 2.6164 -1.2399 1.4524 C.3 1 LIG1 0.0927 10 C -2.2678 -0.8244 1.2601 C.3 1 LIG1 -0.0473 11 C -1.2246 -0.0937 3.4215 C.3 1 LIG1 -0.0473 12 C -0.9838 1.3232 1.3463 C.3 1 LIG1 -0.0473 13 C 2.6131 -1.3416 -0.0690 C.ar 1 LIG1 -0.0142 14 C 2.0405 -2.4539 -0.7250 C.ar 1 LIG1 -0.0099 15 C 3.1717 -0.2989 -0.8375 C.ar 1 LIG1 -0.0524 16 C 2.0459 -2.5365 -2.1338 C.ar 1 LIG1 0.1744 17 C 3.1635 -0.3681 -2.2434 C.ar 1 LIG1 -0.0152 18 C 2.6118 -1.4895 -2.8963 C.ar 1 LIG1 0.1741 19 C 2.1072 -4.7853 -2.8525 C.2 1 LIG1 0.3445 20 C 3.6011 -2.0838 -4.9535 C.2 1 LIG1 0.3445 21 C 1.3469 -5.8100 -3.6243 C.ar 1 LIG1 0.0594 22 C 3.3683 -2.1087 -6.4262 C.ar 1 LIG1 0.0594 23 C 1.8948 -7.1037 -3.7843 C.ar 1 LIG1 -0.0475 24 C 0.0895 -5.5246 -4.2105 C.ar 1 LIG1 -0.0475 25 C 4.3607 -2.6513 -7.2750 C.ar 1 LIG1 -0.0475 26 C 2.1763 -1.6073 -7.0042 C.ar 1 LIG1 -0.0475 27 C -0.0488 -7.8004 -5.0882 C.ar 1 LIG1 -0.0504 28 C 2.9797 -2.1924 -9.2360 C.ar 1 LIG1 -0.0504 29 C 1.2026 -8.0918 -4.5108 C.ar 1 LIG1 -0.0581 30 C -0.6017 -6.5135 -4.9372 C.ar 1 LIG1 -0.0581 31 C 4.1687 -2.6921 -8.6695 C.ar 1 LIG1 -0.0581 32 C 1.9854 -1.6489 -8.3991 C.ar 1 LIG1 -0.0581 33 C -0.7920 -8.8620 -5.8726 C.3 1 LIG1 -0.0397 34 C 2.7742 -2.2337 -10.7362 C.3 1 LIG1 -0.0397 35 H 0.1895 -0.9710 0.4991 H 1 LIG1 0.1225 36 H 1.4730 -0.4209 3.0998 H 1 LIG1 0.0453 37 H 1.6023 0.6263 1.7075 H 1 LIG1 0.0453 38 H 3.5401 -0.7338 1.7363 H 1 LIG1 0.0656 39 H -3.1986 -0.3116 1.5051 H 1 LIG1 0.0247 40 H -2.1902 -0.8589 0.1726 H 1 LIG1 0.0247 41 H -2.3578 -1.8518 1.6155 H 1 LIG1 0.0247 42 H -2.1692 0.3727 3.7035 H 1 LIG1 0.0247 43 H -1.2210 -1.1019 3.8377 H 1 LIG1 0.0247 44 H -0.4334 0.4718 3.9137 H 1 LIG1 0.0247 45 H -1.9209 1.8530 1.5209 H 1 LIG1 0.0247 46 H -0.1992 1.9071 1.8273 H 1 LIG1 0.0247 47 H -0.7974 1.3361 0.2717 H 1 LIG1 0.0247 48 H 1.5884 -3.2493 -0.1502 H 1 LIG1 0.0659 49 H 3.6014 0.5640 -0.3499 H 1 LIG1 0.0622 50 H 3.4576 -2.9350 1.8495 H 1 LIG1 0.2103 51 H 3.5832 0.4412 -2.8228 H 1 LIG1 0.0656 52 H 2.8533 -7.3521 -3.3514 H 1 LIG1 0.0626 53 H -0.3644 -4.5489 -4.1164 H 1 LIG1 0.0626 54 H 5.2808 -3.0423 -6.8649 H 1 LIG1 0.0626 55 H 1.3917 -1.1852 -6.3934 H 1 LIG1 0.0626 56 H 1.6372 -9.0744 -4.6236 H 1 LIG1 0.0620 57 H -1.5591 -6.2792 -5.3794 H 1 LIG1 0.0620 58 H 4.9386 -3.1089 -9.3024 H 1 LIG1 0.0620 59 H 1.0711 -1.2612 -8.8242 H 1 LIG1 0.0620 60 H -1.8702 -8.7162 -5.7994 H 1 LIG1 0.0278 61 H -0.5096 -8.8184 -6.9246 H 1 LIG1 0.0278 62 H -0.5603 -9.8584 -5.4951 H 1 LIG1 0.0278 63 H 1.7159 -2.3284 -10.9813 H 1 LIG1 0.0278 64 H 3.1525 -1.3189 -11.1926 H 1 LIG1 0.0278 65 H 3.2994 -3.0812 -11.1776 H 1 LIG1 0.0278 @BOND 1 1 50 1 2 1 9 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 20 1 7 4 19 2 8 5 20 2 9 6 7 1 10 6 8 1 11 6 35 1 12 7 10 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 36 1 17 8 37 1 18 9 13 1 19 9 38 1 20 10 39 1 21 10 40 1 22 10 41 1 23 11 42 1 24 11 43 1 25 11 44 1 26 12 45 1 27 12 46 1 28 12 47 1 29 13 14 ar 30 13 15 ar 31 14 16 ar 32 14 48 1 33 15 17 ar 34 15 49 1 35 16 18 ar 36 17 18 ar 37 17 51 1 38 19 21 1 39 20 22 1 40 21 23 ar 41 21 24 ar 42 22 25 ar 43 22 26 ar 44 23 29 ar 45 23 52 1 46 24 30 ar 47 24 53 1 48 25 31 ar 49 25 54 1 50 26 32 ar 51 26 55 1 52 27 29 ar 53 27 30 ar 54 27 33 1 55 28 31 ar 56 28 32 ar 57 28 34 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @MOLECULE BITOLTEROL 65 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 3.8455 -0.0021 1.6667 O.3 1 LIG1 -0.3859 2 O 1.7728 -3.5264 -2.6710 O.3 1 LIG1 -0.4186 3 O 2.4187 -1.4349 -4.4065 O.3 1 LIG1 -0.4186 4 O 3.7514 -4.5586 -2.1780 O.2 1 LIG1 -0.2445 5 O 4.5856 -2.1357 -4.5878 O.2 1 LIG1 -0.2445 6 N 0.1587 -0.3561 1.4096 N.3 1 LIG1 -0.3086 7 C -0.5595 -1.1732 2.4044 C.3 1 LIG1 0.0108 8 C 1.4671 0.2148 1.7632 C.3 1 LIG1 0.0266 9 C 2.6517 -0.6356 1.2571 C.3 1 LIG1 0.0927 10 C -1.8227 -1.7250 1.7212 C.3 1 LIG1 -0.0473 11 C 0.2936 -2.3594 2.8946 C.3 1 LIG1 -0.0473 12 C -0.9824 -0.3058 3.6075 C.3 1 LIG1 -0.0473 13 C 2.6090 -0.8507 -0.2497 C.ar 1 LIG1 -0.0142 14 C 2.2263 -2.1042 -0.7718 C.ar 1 LIG1 -0.0099 15 C 2.9304 0.2004 -1.1351 C.ar 1 LIG1 -0.0524 16 C 2.1837 -2.3169 -2.1666 C.ar 1 LIG1 0.1744 17 C 2.8731 -0.0016 -2.5270 C.ar 1 LIG1 -0.0152 18 C 2.5108 -1.2608 -3.0477 C.ar 1 LIG1 0.1741 19 C 2.6161 -4.5873 -2.6590 C.2 1 LIG1 0.3445 20 C 3.4894 -1.8937 -5.0988 C.2 1 LIG1 0.3445 21 C 2.0303 -5.7973 -3.3044 C.ar 1 LIG1 0.0594 22 C 3.2002 -2.0900 -6.5484 C.ar 1 LIG1 0.0594 23 C 2.7836 -6.9932 -3.3461 C.ar 1 LIG1 -0.0475 24 C 0.7387 -5.7842 -3.8857 C.ar 1 LIG1 -0.0475 25 C 4.2247 -2.5623 -7.4010 C.ar 1 LIG1 -0.0475 26 C 1.9238 -1.8208 -7.1002 C.ar 1 LIG1 -0.0475 27 C 0.9725 -8.1305 -4.5251 C.ar 1 LIG1 -0.0504 28 C 2.7088 -2.4921 -9.3142 C.ar 1 LIG1 -0.0504 29 C 2.2592 -8.1514 -3.9519 C.ar 1 LIG1 -0.0581 30 C 0.2154 -6.9430 -4.4916 C.ar 1 LIG1 -0.0581 31 C 3.9816 -2.7611 -8.7739 C.ar 1 LIG1 -0.0581 32 C 1.6817 -2.0202 -8.4733 C.ar 1 LIG1 -0.0581 33 C 0.4096 -9.3750 -5.1799 C.3 1 LIG1 -0.0397 34 C 2.4478 -2.7032 -10.7913 C.3 1 LIG1 -0.0397 35 H 0.2340 -0.8623 0.5328 H 1 LIG1 0.1225 36 H 1.5516 0.3784 2.8365 H 1 LIG1 0.0453 37 H 1.5437 1.2039 1.3105 H 1 LIG1 0.0453 38 H 2.6483 -1.6097 1.7436 H 1 LIG1 0.0656 39 H -2.4135 -2.3336 2.4068 H 1 LIG1 0.0247 40 H -2.4656 -0.9197 1.3633 H 1 LIG1 0.0247 41 H -1.5712 -2.3504 0.8636 H 1 LIG1 0.0247 42 H -0.2833 -3.0092 3.5536 H 1 LIG1 0.0247 43 H 0.6444 -2.9718 2.0634 H 1 LIG1 0.0247 44 H 1.1627 -2.0287 3.4636 H 1 LIG1 0.0247 45 H -1.6118 -0.8711 4.2956 H 1 LIG1 0.0247 46 H -0.1295 0.0524 4.1831 H 1 LIG1 0.0247 47 H -1.5535 0.5660 3.2861 H 1 LIG1 0.0247 48 H 1.9623 -2.9105 -0.1031 H 1 LIG1 0.0659 49 H 3.2129 1.1687 -0.7482 H 1 LIG1 0.0622 50 H 4.5737 -0.5574 1.4330 H 1 LIG1 0.2103 51 H 3.1090 0.8122 -3.1970 H 1 LIG1 0.0656 52 H 3.7732 -7.0349 -2.9140 H 1 LIG1 0.0626 53 H 0.1304 -4.8915 -3.8800 H 1 LIG1 0.0626 54 H 5.2091 -2.7774 -7.0107 H 1 LIG1 0.0626 55 H 1.1123 -1.4597 -6.4855 H 1 LIG1 0.0626 56 H 2.8496 -9.0557 -3.9754 H 1 LIG1 0.0620 57 H -0.7707 -6.9158 -4.9319 H 1 LIG1 0.0620 58 H 4.7768 -3.1210 -9.4103 H 1 LIG1 0.0620 59 H 0.7030 -1.8089 -8.8787 H 1 LIG1 0.0620 60 H -0.6773 -9.4006 -5.0967 H 1 LIG1 0.0278 61 H 0.6743 -9.3957 -6.2372 H 1 LIG1 0.0278 62 H 0.8049 -10.2753 -4.7086 H 1 LIG1 0.0278 63 H 1.4055 -2.9706 -10.9679 H 1 LIG1 0.0278 64 H 2.6675 -1.7907 -11.3459 H 1 LIG1 0.0278 65 H 3.0728 -3.5048 -11.1862 H 1 LIG1 0.0278 @BOND 1 1 50 1 2 1 9 1 3 2 16 1 4 2 19 1 5 3 18 1 6 3 20 1 7 4 19 2 8 5 20 2 9 6 7 1 10 6 8 1 11 6 35 1 12 7 10 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 36 1 17 8 37 1 18 9 13 1 19 9 38 1 20 10 39 1 21 10 40 1 22 10 41 1 23 11 42 1 24 11 43 1 25 11 44 1 26 12 45 1 27 12 46 1 28 12 47 1 29 13 14 ar 30 13 15 ar 31 14 16 ar 32 14 48 1 33 15 17 ar 34 15 49 1 35 16 18 ar 36 17 18 ar 37 17 51 1 38 19 21 1 39 20 22 1 40 21 23 ar 41 21 24 ar 42 22 25 ar 43 22 26 ar 44 23 29 ar 45 23 52 1 46 24 30 ar 47 24 53 1 48 25 31 ar 49 25 54 1 50 26 32 ar 51 26 55 1 52 27 29 ar 53 27 30 ar 54 27 33 1 55 28 31 ar 56 28 32 ar 57 28 34 1 58 29 56 1 59 30 57 1 60 31 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @MOLECULE PENBUTOLOL 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2761 0.6938 -0.5004 O.3 1 LIG1 -0.4891 2 O 2.5544 2.5479 -2.4473 O.3 1 LIG1 -0.3872 3 N 2.9271 4.6168 -0.1663 N.3 1 LIG1 -0.3088 4 C -1.4934 0.5797 0.1626 C.3 1 LIG1 -0.0124 5 C -2.6996 0.3971 -0.7644 C.3 1 LIG1 -0.0461 6 C -2.1237 0.9936 1.4959 C.3 1 LIG1 -0.0461 7 C -3.6874 1.4892 -0.3379 C.3 1 LIG1 -0.0525 8 C -3.3232 1.8662 1.1078 C.3 1 LIG1 -0.0525 9 C -0.5702 -0.6376 0.2531 C.ar 1 LIG1 -0.0026 10 C 0.8042 -0.5342 -0.0855 C.ar 1 LIG1 0.1240 11 C -1.0919 -1.8781 0.6864 C.ar 1 LIG1 -0.0548 12 C 2.3800 5.6659 0.7100 C.3 1 LIG1 0.0108 13 C 2.9575 2.3200 -1.1115 C.3 1 LIG1 0.1015 14 C 2.2547 3.3127 -0.1673 C.3 1 LIG1 0.0256 15 C 2.6652 0.8505 -0.7607 C.3 1 LIG1 0.1166 16 C 1.6271 -1.6855 0.0150 C.ar 1 LIG1 -0.0197 17 C -0.2656 -3.0115 0.7822 C.ar 1 LIG1 -0.0613 18 C 3.2480 6.9230 0.5276 C.3 1 LIG1 -0.0473 19 C 0.9250 5.9996 0.3225 C.3 1 LIG1 -0.0473 20 C 2.4397 5.2323 2.1890 C.3 1 LIG1 -0.0473 21 C 1.0947 -2.9145 0.4454 C.ar 1 LIG1 -0.0583 22 H -0.9411 1.4433 -0.2077 H 1 LIG1 0.0350 23 H -2.4300 0.4576 -1.8193 H 1 LIG1 0.0271 24 H -3.1669 -0.5745 -0.6026 H 1 LIG1 0.0271 25 H -2.4901 0.1187 2.0339 H 1 LIG1 0.0271 26 H -1.4191 1.5078 2.1504 H 1 LIG1 0.0271 27 H -3.5806 2.3624 -0.9828 H 1 LIG1 0.0265 28 H -4.7195 1.1473 -0.4230 H 1 LIG1 0.0265 29 H -4.1599 1.7170 1.7911 H 1 LIG1 0.0265 30 H -3.0498 2.9211 1.1547 H 1 LIG1 0.0265 31 H -2.1348 -1.9687 0.9512 H 1 LIG1 0.0622 32 H 4.0379 2.4651 -1.0661 H 1 LIG1 0.0640 33 H 1.2041 3.4038 -0.4428 H 1 LIG1 0.0451 34 H 2.2775 2.8944 0.8387 H 1 LIG1 0.0451 35 H 3.2267 0.5874 0.1373 H 1 LIG1 0.0723 36 H 2.9948 0.1905 -1.5650 H 1 LIG1 0.0723 37 H 3.9152 4.4906 0.0275 H 1 LIG1 0.1225 38 H 2.6764 -1.6545 -0.2344 H 1 LIG1 0.0654 39 H -0.6757 -3.9540 1.1141 H 1 LIG1 0.0618 40 H 2.8937 7.7457 1.1497 H 1 LIG1 0.0247 41 H 4.2876 6.7335 0.7981 H 1 LIG1 0.0247 42 H 3.2353 7.2675 -0.5073 H 1 LIG1 0.0247 43 H 0.5546 6.8545 0.8893 H 1 LIG1 0.0247 44 H 0.8434 6.2495 -0.7360 H 1 LIG1 0.0247 45 H 0.2452 5.1711 0.5218 H 1 LIG1 0.0247 46 H 2.1430 6.0488 2.8482 H 1 LIG1 0.0247 47 H 1.7701 4.3986 2.4008 H 1 LIG1 0.0247 48 H 3.4478 4.9314 2.4765 H 1 LIG1 0.0247 49 H 1.7319 -3.7836 0.5175 H 1 LIG1 0.0619 50 H 3.0209 1.9496 -3.0102 H 1 LIG1 0.2100 @BOND 1 1 10 1 2 1 15 1 3 2 50 1 4 2 13 1 5 3 12 1 6 3 14 1 7 3 37 1 8 4 5 1 9 4 6 1 10 4 9 1 11 4 22 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 ar 24 9 11 ar 25 10 16 ar 26 11 17 ar 27 11 31 1 28 12 18 1 29 12 19 1 30 12 20 1 31 13 14 1 32 13 15 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 21 ar 39 16 38 1 40 17 21 ar 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 @MOLECULE PENBUTOLOL 50 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.1212 0.7234 -0.7441 O.3 1 LIG1 -0.4891 2 O 4.1710 2.4464 -1.6485 O.3 1 LIG1 -0.3872 3 N 2.4787 4.5919 -0.2829 N.3 1 LIG1 -0.3088 4 C -1.5677 0.7042 0.1995 C.3 1 LIG1 -0.0124 5 C -2.8895 0.6401 -0.5733 C.3 1 LIG1 -0.0461 6 C -1.9996 1.0733 1.6216 C.3 1 LIG1 -0.0461 7 C -3.7489 1.7563 0.0321 C.3 1 LIG1 -0.0525 8 C -3.1813 2.0320 1.4347 C.3 1 LIG1 -0.0525 9 C -0.7126 -0.5622 0.1122 C.ar 1 LIG1 -0.0026 10 C 0.6245 -0.5042 -0.3596 C.ar 1 LIG1 0.1240 11 C -1.2557 -1.8016 0.5214 C.ar 1 LIG1 -0.0548 12 C 2.2707 5.5249 0.8368 C.3 1 LIG1 0.0108 13 C 2.8210 2.3378 -1.2428 C.3 1 LIG1 0.1015 14 C 2.6259 3.1689 0.0373 C.3 1 LIG1 0.0256 15 C 2.5095 0.8502 -1.0180 C.3 1 LIG1 0.1166 16 C 1.3873 -1.6986 -0.4198 C.ar 1 LIG1 -0.0197 17 C -0.4888 -2.9783 0.4587 C.ar 1 LIG1 -0.0613 18 C 2.1466 6.9398 0.2453 C.3 1 LIG1 -0.0473 19 C 0.9743 5.1849 1.6006 C.3 1 LIG1 -0.0473 20 C 3.4712 5.4958 1.8046 C.3 1 LIG1 -0.0473 21 C 0.8332 -2.9263 -0.0137 C.ar 1 LIG1 -0.0583 22 H -1.0161 1.5573 -0.1955 H 1 LIG1 0.0350 23 H -2.7510 0.7480 -1.6495 H 1 LIG1 0.0271 24 H -3.3914 -0.3126 -0.4034 H 1 LIG1 0.0271 25 H -2.3492 0.1890 2.1554 H 1 LIG1 0.0271 26 H -1.1884 1.5089 2.2059 H 1 LIG1 0.0271 27 H -3.6751 2.6578 -0.5774 H 1 LIG1 0.0265 28 H -4.8014 1.4730 0.0665 H 1 LIG1 0.0265 29 H -3.9322 1.8934 2.2132 H 1 LIG1 0.0265 30 H -2.8376 3.0655 1.4952 H 1 LIG1 0.0265 31 H -2.2687 -1.8580 0.8914 H 1 LIG1 0.0622 32 H 2.1816 2.7147 -2.0427 H 1 LIG1 0.0640 33 H 1.7296 2.8193 0.5484 H 1 LIG1 0.0451 34 H 3.4595 2.9955 0.7176 H 1 LIG1 0.0451 35 H 3.1066 0.4636 -0.1899 H 1 LIG1 0.0723 36 H 2.7570 0.2787 -1.9141 H 1 LIG1 0.0723 37 H 3.2805 4.8896 -0.8302 H 1 LIG1 0.1225 38 H 2.4048 -1.7010 -0.7792 H 1 LIG1 0.0654 39 H -0.9148 -3.9196 0.7734 H 1 LIG1 0.0618 40 H 1.9878 7.6854 1.0252 H 1 LIG1 0.0247 41 H 3.0470 7.2249 -0.3004 H 1 LIG1 0.0247 42 H 1.3069 7.0083 -0.4476 H 1 LIG1 0.0247 43 H 0.7532 5.9420 2.3537 H 1 LIG1 0.0247 44 H 0.1177 5.1342 0.9273 H 1 LIG1 0.0247 45 H 1.0422 4.2310 2.1239 H 1 LIG1 0.0247 46 H 3.3744 6.2650 2.5716 H 1 LIG1 0.0247 47 H 3.5572 4.5419 2.3250 H 1 LIG1 0.0247 48 H 4.4108 5.6747 1.2803 H 1 LIG1 0.0247 49 H 1.4243 -3.8288 -0.0645 H 1 LIG1 0.0619 50 H 4.2800 1.9748 -2.4603 H 1 LIG1 0.2100 @BOND 1 1 10 1 2 1 15 1 3 2 50 1 4 2 13 1 5 3 12 1 6 3 14 1 7 3 37 1 8 4 5 1 9 4 6 1 10 4 9 1 11 4 22 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 ar 24 9 11 ar 25 10 16 ar 26 11 17 ar 27 11 31 1 28 12 18 1 29 12 19 1 30 12 20 1 31 13 14 1 32 13 15 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 21 ar 39 16 38 1 40 17 21 ar 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 @MOLECULE PIRBUTEROL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.4392 0.8802 0.5579 O.3 1 LIG1 -0.3844 2 O 3.2061 -1.8244 3.9862 O.3 1 LIG1 -0.5049 3 O 1.6449 -4.4946 2.4240 O.3 1 LIG1 -0.3888 4 N 1.4024 0.0923 -1.7204 N.3 1 LIG1 -0.3085 5 N 1.0418 -1.6582 1.0228 N.ar 1 LIG1 -0.2479 6 C 1.1062 -0.6964 -2.9316 C.3 1 LIG1 0.0108 7 C 0.3158 0.8403 -1.0673 C.3 1 LIG1 0.0280 8 C -0.4016 0.0591 0.0585 C.3 1 LIG1 0.1093 9 C 2.3955 -1.4444 -3.3133 C.3 1 LIG1 -0.0473 10 C -0.0125 -1.7292 -2.6976 C.3 1 LIG1 -0.0473 11 C 0.7166 0.2354 -4.0973 C.3 1 LIG1 -0.0473 12 C 0.5525 -0.4044 1.1543 C.ar 1 LIG1 0.0715 13 C 0.9144 0.4474 2.2207 C.ar 1 LIG1 -0.0343 14 CA 1.9102 -2.1145 1.9525 C.ar 1 LIG1 0.1081 15 C 1.8154 -0.0321 3.1894 C.ar 1 LIG1 -0.0165 16 C 2.3281 -1.3377 3.0587 C.ar 1 LIG1 0.1403 17 C 2.4148 -3.5311 1.7356 C.3 1 LIG1 0.0897 18 H 2.1507 0.7408 -1.9437 H 1 LIG1 0.1225 19 H -0.4076 1.1963 -1.7993 H 1 LIG1 0.0453 20 H 0.7429 1.7395 -0.6219 H 1 LIG1 0.0453 21 H -0.8986 -0.8219 -0.3428 H 1 LIG1 0.0672 22 H 2.2576 -2.0456 -4.2127 H 1 LIG1 0.0247 23 H 3.2174 -0.7535 -3.5056 H 1 LIG1 0.0247 24 H 2.7129 -2.1178 -2.5157 H 1 LIG1 0.0247 25 H -0.1236 -2.3868 -3.5604 H 1 LIG1 0.0247 26 H 0.2009 -2.3614 -1.8348 H 1 LIG1 0.0247 27 H -0.9804 -1.2526 -2.5437 H 1 LIG1 0.0247 28 H 0.6105 -0.3250 -5.0269 H 1 LIG1 0.0247 29 H -0.2332 0.7410 -3.9256 H 1 LIG1 0.0247 30 H 1.4740 1.0020 -4.2654 H 1 LIG1 0.0247 31 H 0.5129 1.4472 2.2948 H 1 LIG1 0.0637 32 H -2.0329 1.0769 -0.1502 H 1 LIG1 0.2104 33 H 2.1093 0.5963 4.0173 H 1 LIG1 0.0655 34 H1 2.4004 -3.7684 0.6709 H 1 LIG1 0.0624 35 H2 3.4542 -3.6101 2.0549 H 1 LIG1 0.0624 36 H 3.3931 -1.2133 4.6825 H 1 LIG1 0.2922 37 H 2.0094 -5.3487 2.2510 H 1 LIG1 0.2099 @BOND 1 1 32 1 2 1 8 1 3 2 16 1 4 2 36 1 5 3 17 1 6 3 37 1 7 4 6 1 8 4 7 1 9 4 18 1 10 5 12 ar 11 5 14 ar 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 12 1 19 8 21 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 11 30 1 29 12 13 ar 30 13 15 ar 31 13 31 1 32 14 16 ar 33 14 17 1 34 15 16 ar 35 15 33 1 36 17 34 1 37 17 35 1 @MOLECULE PIRBUTEROL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.4767 0.2042 0.2919 O.3 1 LIG1 -0.3844 2 O 3.2837 -2.0004 3.8734 O.3 1 LIG1 -0.5049 3 O 2.4011 -4.0383 1.1055 O.3 1 LIG1 -0.3888 4 N 0.6088 -0.6128 -1.6822 N.3 1 LIG1 -0.3085 5 N 0.7542 -1.3365 1.2941 N.ar 1 LIG1 -0.2479 6 C 1.3314 -0.7483 -2.9559 C.3 1 LIG1 0.0108 7 C 0.3958 0.7382 -1.1472 C.3 1 LIG1 0.0280 8 C -0.1568 0.7146 0.2933 C.3 1 LIG1 0.1093 9 C 1.3672 -2.2449 -3.3101 C.3 1 LIG1 -0.0473 10 C 0.6086 0.0213 -4.0792 C.3 1 LIG1 -0.0473 11 C 2.7808 -0.2393 -2.8180 C.3 1 LIG1 -0.0473 12 C 0.7670 0.0167 1.2881 C.ar 1 LIG1 0.0715 13 C 1.6064 0.7728 2.1334 C.ar 1 LIG1 -0.0343 14 CA 1.5794 -1.9890 2.1422 C.ar 1 LIG1 0.1081 15 C 2.4618 0.0910 3.0190 C.ar 1 LIG1 -0.0165 16 C 2.4550 -1.3178 3.0279 C.ar 1 LIG1 0.1403 17 C 1.5183 -3.5054 2.0710 C.3 1 LIG1 0.0897 18 H 1.0390 -1.1958 -0.9684 H 1 LIG1 0.1225 19 H -0.2795 1.3008 -1.7920 H 1 LIG1 0.0453 20 H 1.3352 1.2890 -1.1278 H 1 LIG1 0.0453 21 H -0.2526 1.7515 0.6177 H 1 LIG1 0.0672 22 H 1.8914 -2.4199 -4.2503 H 1 LIG1 0.0247 23 H 1.8758 -2.8251 -2.5388 H 1 LIG1 0.0247 24 H 0.3608 -2.6520 -3.4164 H 1 LIG1 0.0247 25 H 1.0843 -0.1552 -5.0445 H 1 LIG1 0.0247 26 H -0.4332 -0.2896 -4.1666 H 1 LIG1 0.0247 27 H 0.6209 1.0983 -3.9111 H 1 LIG1 0.0247 28 H 3.3576 -0.4536 -3.7184 H 1 LIG1 0.0247 29 H 2.8284 0.8387 -2.6651 H 1 LIG1 0.0247 30 H 3.2927 -0.7172 -1.9817 H 1 LIG1 0.0247 31 H 1.6005 1.8524 2.1037 H 1 LIG1 0.0637 32 H -1.9729 0.6586 -0.3709 H 1 LIG1 0.2104 33 H 3.1161 0.6438 3.6770 H 1 LIG1 0.0655 34 H1 1.7477 -3.9403 3.0439 H 1 LIG1 0.0624 35 H2 0.5027 -3.8189 1.8255 H 1 LIG1 0.0624 36 H 3.8261 -1.4370 4.4039 H 1 LIG1 0.2922 37 H 2.3144 -4.9790 1.1076 H 1 LIG1 0.2099 @BOND 1 1 32 1 2 1 8 1 3 2 16 1 4 2 36 1 5 3 17 1 6 3 37 1 7 4 6 1 8 4 7 1 9 4 18 1 10 5 12 ar 11 5 14 ar 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 12 1 19 8 21 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 11 30 1 29 12 13 ar 30 13 15 ar 31 13 31 1 32 14 16 ar 33 14 17 1 34 15 16 ar 35 15 33 1 36 17 34 1 37 17 35 1 @MOLECULE PIRBUTEROL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0817 1.9524 -0.0510 O.3 1 LIG1 -0.3844 2 O 3.2535 -2.2714 -3.5703 O.3 1 LIG1 -0.5049 3 O 4.8568 0.2770 -2.8748 O.3 1 LIG1 -0.3888 4 N 1.0912 -0.0262 1.9464 N.3 1 LIG1 -0.3085 5 N 2.0245 0.0450 -0.9999 N.ar 1 LIG1 -0.2479 6 C 1.2477 -0.7318 3.2275 C.3 1 LIG1 0.0108 7 C -0.2373 -0.0161 1.3206 C.3 1 LIG1 0.0280 8 C -0.2063 0.5680 -0.1069 C.3 1 LIG1 0.1093 9 C 2.7054 -0.5465 3.6831 C.3 1 LIG1 -0.0473 10 C 0.3052 -0.1419 4.2955 C.3 1 LIG1 -0.0473 11 C 0.9712 -2.2396 3.0581 C.3 1 LIG1 -0.0473 12 C 0.6959 -0.2064 -1.0646 C.ar 1 LIG1 0.0715 13 C 0.1436 -1.1542 -1.9521 C.ar 1 LIG1 -0.0343 14 CA 2.8523 -0.6340 -1.8243 C.ar 1 LIG1 0.1081 15 C 1.0083 -1.8601 -2.8093 C.ar 1 LIG1 -0.0165 16 C 2.3913 -1.5996 -2.7494 C.ar 1 LIG1 0.1403 17 C 4.3297 -0.3014 -1.6999 C.3 1 LIG1 0.0897 18 H 1.7801 -0.3547 1.2749 H 1 LIG1 0.1225 19 H -0.9424 0.5466 1.9325 H 1 LIG1 0.0453 20 H -0.6288 -1.0301 1.2511 H 1 LIG1 0.0453 21 H -1.2209 0.5045 -0.5019 H 1 LIG1 0.0672 22 H 2.8925 -1.0459 4.6344 H 1 LIG1 0.0247 23 H 3.4063 -0.9567 2.9549 H 1 LIG1 0.0247 24 H 2.9491 0.5086 3.8148 H 1 LIG1 0.0247 25 H 0.4873 -0.5929 5.2715 H 1 LIG1 0.0247 26 H 0.4487 0.9341 4.4009 H 1 LIG1 0.0247 27 H -0.7442 -0.3154 4.0565 H 1 LIG1 0.0247 28 H 1.2073 -2.7854 3.9723 H 1 LIG1 0.0247 29 H -0.0748 -2.4456 2.8320 H 1 LIG1 0.0247 30 H 1.5756 -2.6681 2.2576 H 1 LIG1 0.0247 31 H -0.9201 -1.3397 -1.9774 H 1 LIG1 0.0637 32 H -0.4920 2.3526 0.5835 H 1 LIG1 0.2104 33 H 0.6133 -2.5907 -3.5000 H 1 LIG1 0.0655 34 H1 4.4982 0.3834 -0.8676 H 1 LIG1 0.0624 35 H2 4.8827 -1.2137 -1.4749 H 1 LIG1 0.0624 36 H 2.8234 -2.8961 -4.1347 H 1 LIG1 0.2922 37 H 4.7257 -0.3375 -3.5819 H 1 LIG1 0.2099 @BOND 1 1 32 1 2 1 8 1 3 2 16 1 4 2 36 1 5 3 17 1 6 3 37 1 7 4 6 1 8 4 7 1 9 4 18 1 10 5 12 ar 11 5 14 ar 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 12 1 19 8 21 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 11 30 1 29 12 13 ar 30 13 15 ar 31 13 31 1 32 14 16 ar 33 14 17 1 34 15 16 ar 35 15 33 1 36 17 34 1 37 17 35 1 @MOLECULE PIRBUTEROL 37 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.5800 1.9458 -0.2333 O.3 1 LIG1 -0.3844 2 O 2.8028 -2.0180 -3.9065 O.3 1 LIG1 -0.5049 3 O 5.2021 -0.2463 -2.1425 O.3 1 LIG1 -0.3888 4 N 0.5279 -0.9376 1.8511 N.3 1 LIG1 -0.3085 5 N 2.2783 -0.1346 -0.7967 N.ar 1 LIG1 -0.2479 6 C 1.2411 -0.6364 3.1070 C.3 1 LIG1 0.0108 7 C -0.3434 0.0888 1.2563 C.3 1 LIG1 0.0280 8 C 0.3609 0.9894 0.2145 C.3 1 LIG1 0.1093 9 C 2.1460 -1.8419 3.4161 C.3 1 LIG1 -0.0473 10 C 2.1199 0.6236 2.9925 C.3 1 LIG1 -0.0473 11 C 0.2383 -0.4660 4.2665 C.3 1 LIG1 -0.0473 12 C 0.9737 0.1940 -0.9334 C.ar 1 LIG1 0.0715 13 C 0.2034 -0.1920 -2.0522 C.ar 1 LIG1 -0.0343 14 CA 2.8686 -0.8593 -1.7729 C.ar 1 LIG1 0.1081 15 C 0.8220 -0.9428 -3.0689 C.ar 1 LIG1 -0.0165 16 C 2.1812 -1.2876 -2.9329 C.ar 1 LIG1 0.1403 17 C 4.3346 -1.1882 -1.5466 C.3 1 LIG1 0.0897 18 H -0.0194 -1.7802 1.9956 H 1 LIG1 0.1225 19 H -0.8103 0.6991 2.0280 H 1 LIG1 0.0453 20 H -1.1665 -0.4167 0.7500 H 1 LIG1 0.0453 21 H 1.1576 1.5650 0.6814 H 1 LIG1 0.0672 22 H 2.7020 -1.6971 4.3431 H 1 LIG1 0.0247 23 H 1.5672 -2.7602 3.5229 H 1 LIG1 0.0247 24 H 2.8745 -2.0038 2.6203 H 1 LIG1 0.0247 25 H 2.7361 0.7522 3.8830 H 1 LIG1 0.0247 26 H 2.7951 0.5640 2.1380 H 1 LIG1 0.0247 27 H 1.5215 1.5293 2.8955 H 1 LIG1 0.0247 28 H 0.7574 -0.3605 5.2198 H 1 LIG1 0.0247 29 H -0.3858 0.4194 4.1494 H 1 LIG1 0.0247 30 H -0.4236 -1.3287 4.3514 H 1 LIG1 0.0247 31 H -0.8392 0.0788 -2.1297 H 1 LIG1 0.0637 32 H -0.8710 2.4508 0.5102 H 1 LIG1 0.2104 33 H 0.2583 -1.2509 -3.9372 H 1 LIG1 0.0655 34 H1 4.5427 -1.2266 -0.4765 H 1 LIG1 0.0624 35 H2 4.5597 -2.1798 -1.9400 H 1 LIG1 0.0624 36 H 2.2389 -2.2285 -4.6351 H 1 LIG1 0.2922 37 H 6.0931 -0.5075 -1.9685 H 1 LIG1 0.2099 @BOND 1 1 32 1 2 1 8 1 3 2 16 1 4 2 36 1 5 3 17 1 6 3 37 1 7 4 6 1 8 4 7 1 9 4 18 1 10 5 12 ar 11 5 14 ar 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 12 1 19 8 21 1 20 9 22 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 11 30 1 29 12 13 ar 30 13 15 ar 31 13 31 1 32 14 16 ar 33 14 17 1 34 15 16 ar 35 15 33 1 36 17 34 1 37 17 35 1 @MOLECULE BUTOCONAZOLE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.9252 1.7075 -2.5834 Cl 1 LIG1 -0.0824 2 CL 0.2434 1.7289 2.2171 Cl 1 LIG1 -0.0824 3 CL -7.0355 1.3653 -0.1661 Cl 1 LIG1 -0.0835 4 S 1.8202 0.0616 -0.0182 S.3 1 LIG1 -0.1172 5 N 0.7931 -3.1803 -0.3701 N.ar 1 LIG1 -0.3358 6 N 0.5076 -4.1253 1.6445 N.ar 1 LIG1 -0.2441 7 C 0.9009 -0.8274 -1.3219 C.3 1 LIG1 0.0282 8 C -0.6197 -0.5347 -1.3064 C.3 1 LIG1 -0.0352 9 C 1.3147 -2.3161 -1.4145 C.3 1 LIG1 0.0363 10 C -1.3883 -0.8385 -0.0056 C.3 1 LIG1 -0.0266 11 C -2.8014 -0.2890 -0.0430 C.ar 1 LIG1 -0.0472 12 C 1.4939 1.7940 -0.2307 C.ar 1 LIG1 0.0448 13 C -0.1464 -4.1935 -0.5208 C.ar 1 LIG1 0.0240 14 C 1.1442 -3.2112 0.9239 C.ar 1 LIG1 0.0959 15 C -3.8759 -1.1197 -0.4245 C.ar 1 LIG1 -0.0572 16 C -3.0465 1.0579 0.2979 C.ar 1 LIG1 -0.0572 17 C -0.3222 -4.7575 0.7224 C.ar 1 LIG1 0.0454 18 C -5.1874 -0.6071 -0.4621 C.ar 1 LIG1 -0.0431 19 C -4.3579 1.5701 0.2601 C.ar 1 LIG1 -0.0431 20 C 1.9627 2.4858 -1.3759 C.ar 1 LIG1 0.0558 21 C 0.7748 2.5010 0.7641 C.ar 1 LIG1 0.0558 22 C -5.4290 0.7377 -0.1195 C.ar 1 LIG1 0.0410 23 C 1.6706 3.8545 -1.5382 C.ar 1 LIG1 -0.0422 24 C 0.4890 3.8691 0.5896 C.ar 1 LIG1 -0.0422 25 C 0.9289 4.5445 -0.5628 C.ar 1 LIG1 -0.0589 26 H 1.2586 -0.3974 -2.2554 H 1 LIG1 0.0433 27 H -0.7474 0.5248 -1.5316 H 1 LIG1 0.0280 28 H -1.0954 -1.0634 -2.1332 H 1 LIG1 0.0280 29 H 0.9851 -2.7173 -2.3738 H 1 LIG1 0.0503 30 H 2.4021 -2.4013 -1.4134 H 1 LIG1 0.0503 31 H -1.4486 -1.9091 0.1733 H 1 LIG1 0.0314 32 H -0.8774 -0.4193 0.8583 H 1 LIG1 0.0314 33 H -0.6053 -4.4195 -1.4720 H 1 LIG1 0.0825 34 H 1.8828 -2.5490 1.3507 H 1 LIG1 0.1029 35 H -3.6976 -2.1516 -0.6902 H 1 LIG1 0.0621 36 H -2.2297 1.7026 0.5865 H 1 LIG1 0.0621 37 H -0.9714 -5.5677 1.0202 H 1 LIG1 0.0845 38 H -6.0072 -1.2467 -0.7543 H 1 LIG1 0.0632 39 H -4.5406 2.6019 0.5218 H 1 LIG1 0.0632 40 H 2.0246 4.3809 -2.4125 H 1 LIG1 0.0632 41 H -0.0653 4.4051 1.3461 H 1 LIG1 0.0632 42 H 0.7099 5.5944 -0.6915 H 1 LIG1 0.0618 @BOND 1 1 20 1 2 2 21 1 3 3 22 1 4 4 7 1 5 4 12 1 6 5 9 1 7 5 13 ar 8 5 14 ar 9 6 14 ar 10 6 17 ar 11 7 8 1 12 7 9 1 13 7 26 1 14 8 10 1 15 8 27 1 16 8 28 1 17 9 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 15 ar 23 11 16 ar 24 12 20 ar 25 12 21 ar 26 13 17 ar 27 13 33 1 28 14 34 1 29 15 18 ar 30 15 35 1 31 16 19 ar 32 16 36 1 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 22 ar 37 19 39 1 38 20 23 ar 39 21 24 ar 40 23 25 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 42 1 @MOLECULE BUTOCONAZOLE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.5536 3.4485 0.2507 Cl 1 LIG1 -0.0824 2 CL 4.1628 0.6502 -0.1467 Cl 1 LIG1 -0.0824 3 CL -7.4281 1.0335 -1.0739 Cl 1 LIG1 -0.0835 4 S 1.4180 1.1890 1.4467 S.3 1 LIG1 -0.1172 5 N 0.7988 -2.5892 -0.0303 N.ar 1 LIG1 -0.3358 6 N 0.0589 -4.6526 0.4408 N.ar 1 LIG1 -0.2441 7 C 0.4875 -0.3282 1.0368 C.3 1 LIG1 0.0282 8 C -0.8930 0.0300 0.4415 C.3 1 LIG1 -0.0352 9 C 1.3540 -1.2637 0.1627 C.3 1 LIG1 0.0363 10 C -1.9724 -1.0619 0.5431 C.3 1 LIG1 -0.0266 11 C -3.3393 -0.5428 0.1406 C.ar 1 LIG1 -0.0472 12 C 1.7849 2.0327 -0.0737 C.ar 1 LIG1 0.0448 13 C 0.4554 -3.1856 -1.2372 C.ar 1 LIG1 0.0240 14 C 0.5560 -3.5150 0.9084 C.ar 1 LIG1 0.0959 15 C -3.7469 -0.5958 -1.2089 C.ar 1 LIG1 -0.0572 16 C -4.2052 0.0032 1.1114 C.ar 1 LIG1 -0.0572 17 C -0.0077 -4.4463 -0.9350 C.ar 1 LIG1 0.0454 18 C -5.0137 -0.1079 -1.5848 C.ar 1 LIG1 -0.0431 19 C -5.4718 0.4910 0.7350 C.ar 1 LIG1 -0.0431 20 C 0.8918 3.0056 -0.5881 C.ar 1 LIG1 0.0558 21 C 2.9923 1.7626 -0.7650 C.ar 1 LIG1 0.0558 22 C -5.8766 0.4354 -0.6131 C.ar 1 LIG1 0.0410 23 C 1.1837 3.6575 -1.8023 C.ar 1 LIG1 -0.0422 24 C 3.2727 2.4215 -1.9780 C.ar 1 LIG1 -0.0422 25 C 2.3675 3.3618 -2.5014 C.ar 1 LIG1 -0.0589 26 H 0.3210 -0.8152 1.9982 H 1 LIG1 0.0433 27 H -1.2753 0.8865 0.9961 H 1 LIG1 0.0280 28 H -0.7854 0.3602 -0.5924 H 1 LIG1 0.0280 29 H 1.5254 -0.8154 -0.8165 H 1 LIG1 0.0503 30 H 2.3329 -1.3938 0.6245 H 1 LIG1 0.0503 31 H -1.7362 -1.9105 -0.0950 H 1 LIG1 0.0314 32 H -2.0247 -1.4461 1.5625 H 1 LIG1 0.0314 33 H 0.5598 -2.6771 -2.1843 H 1 LIG1 0.0825 34 H 0.7427 -3.3493 1.9594 H 1 LIG1 0.1029 35 H -3.0884 -1.0090 -1.9590 H 1 LIG1 0.0621 36 H -3.8995 0.0516 2.1464 H 1 LIG1 0.0621 37 H -0.3741 -5.2169 -1.5971 H 1 LIG1 0.0845 38 H -5.3218 -0.1504 -2.6191 H 1 LIG1 0.0632 39 H -6.1316 0.9086 1.4813 H 1 LIG1 0.0632 40 H 0.4996 4.3950 -2.1960 H 1 LIG1 0.0632 41 H 4.1907 2.2103 -2.5067 H 1 LIG1 0.0632 42 H 2.5880 3.8667 -3.4305 H 1 LIG1 0.0618 @BOND 1 1 20 1 2 2 21 1 3 3 22 1 4 4 7 1 5 4 12 1 6 5 9 1 7 5 13 ar 8 5 14 ar 9 6 14 ar 10 6 17 ar 11 7 8 1 12 7 9 1 13 7 26 1 14 8 10 1 15 8 27 1 16 8 28 1 17 9 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 15 ar 23 11 16 ar 24 12 20 ar 25 12 21 ar 26 13 17 ar 27 13 33 1 28 14 34 1 29 15 18 ar 30 15 35 1 31 16 19 ar 32 16 36 1 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 22 ar 37 19 39 1 38 20 23 ar 39 21 24 ar 40 23 25 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 42 1 @MOLECULE BUTOCONAZOLE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 3.8104 2.2323 0.7569 Cl 1 LIG1 -0.0824 2 CL -0.9592 1.6882 -1.9253 Cl 1 LIG1 -0.0824 3 CL -5.6938 -0.0814 3.8376 Cl 1 LIG1 -0.0835 4 S 1.8182 0.3809 -1.0080 S.3 1 LIG1 -0.1172 5 N 1.7061 -3.0003 -0.4830 N.ar 1 LIG1 -0.3358 6 N 0.4777 -4.8434 -0.8410 N.ar 1 LIG1 -0.2441 7 C 1.8949 -0.6615 0.4898 C.3 1 LIG1 0.0282 8 C 0.5715 -0.6756 1.2941 C.3 1 LIG1 -0.0352 9 C 2.5454 -2.0376 0.2090 C.3 1 LIG1 0.0363 10 C -0.7030 -1.1321 0.5573 C.3 1 LIG1 -0.0266 11 C -1.9529 -0.8711 1.3757 C.ar 1 LIG1 -0.0472 12 C 1.3623 2.0167 -0.4892 C.ar 1 LIG1 0.0448 13 C 1.2966 -2.9695 -1.8107 C.ar 1 LIG1 0.0240 14 C 1.2027 -4.1381 0.0174 C.ar 1 LIG1 0.0959 15 C -2.5610 0.4017 1.3529 C.ar 1 LIG1 -0.0572 16 C -2.5096 -1.8973 2.1677 C.ar 1 LIG1 -0.0572 17 C 0.5345 -4.0972 -2.0153 C.ar 1 LIG1 0.0454 18 C -3.7198 0.6462 2.1151 C.ar 1 LIG1 -0.0431 19 C -3.6687 -1.6525 2.9298 C.ar 1 LIG1 -0.0431 20 C 2.2386 2.7961 0.3074 C.ar 1 LIG1 0.0558 21 C 0.1179 2.5607 -0.8917 C.ar 1 LIG1 0.0558 22 C -4.2743 -0.3809 2.9036 C.ar 1 LIG1 0.0410 23 C 1.8470 4.0816 0.7306 C.ar 1 LIG1 -0.0422 24 C -0.2619 3.8470 -0.4615 C.ar 1 LIG1 -0.0422 25 C 0.5968 4.6045 0.3548 C.ar 1 LIG1 -0.0589 26 H 2.6109 -0.1609 1.1386 H 1 LIG1 0.0433 27 H 0.7024 -1.2829 2.1904 H 1 LIG1 0.0280 28 H 0.4034 0.3393 1.6568 H 1 LIG1 0.0280 29 H 3.4591 -1.9063 -0.3720 H 1 LIG1 0.0503 30 H 2.8555 -2.4831 1.1553 H 1 LIG1 0.0503 31 H -0.8051 -0.6252 -0.3996 H 1 LIG1 0.0314 32 H -0.6660 -2.1945 0.3298 H 1 LIG1 0.0314 33 H 1.5690 -2.1690 -2.4824 H 1 LIG1 0.0825 34 H 1.3635 -4.4533 1.0380 H 1 LIG1 0.1029 35 H -2.1393 1.1946 0.7532 H 1 LIG1 0.0621 36 H -2.0496 -2.8744 2.1937 H 1 LIG1 0.0621 37 H 0.0336 -4.4303 -2.9123 H 1 LIG1 0.0845 38 H -4.1817 1.6222 2.0946 H 1 LIG1 0.0632 39 H -4.0920 -2.4411 3.5344 H 1 LIG1 0.0632 40 H 2.5131 4.6742 1.3406 H 1 LIG1 0.0632 41 H -1.2143 4.2575 -0.7638 H 1 LIG1 0.0632 42 H 0.3028 5.5916 0.6803 H 1 LIG1 0.0618 @BOND 1 1 20 1 2 2 21 1 3 3 22 1 4 4 7 1 5 4 12 1 6 5 9 1 7 5 13 ar 8 5 14 ar 9 6 14 ar 10 6 17 ar 11 7 8 1 12 7 9 1 13 7 26 1 14 8 10 1 15 8 27 1 16 8 28 1 17 9 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 15 ar 23 11 16 ar 24 12 20 ar 25 12 21 ar 26 13 17 ar 27 13 33 1 28 14 34 1 29 15 18 ar 30 15 35 1 31 16 19 ar 32 16 36 1 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 22 ar 37 19 39 1 38 20 23 ar 39 21 24 ar 40 23 25 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 42 1 @MOLECULE BUTOCONAZOLE 42 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.7806 2.7886 -2.3645 Cl 1 LIG1 -0.0824 2 CL 2.1704 0.6859 2.7015 Cl 1 LIG1 -0.0824 3 CL -5.2334 -0.0245 4.5646 Cl 1 LIG1 -0.0835 4 S 2.1699 0.1914 -0.4636 S.3 1 LIG1 -0.1172 5 N 0.9368 -2.8470 -1.4317 N.ar 1 LIG1 -0.3358 6 N 1.7466 -4.4684 -0.1094 N.ar 1 LIG1 -0.2441 7 C 0.6388 -0.3269 -1.3137 C.3 1 LIG1 0.0282 8 C -0.6063 -0.3150 -0.3930 C.3 1 LIG1 -0.0352 9 C 0.8500 -1.5990 -2.1698 C.3 1 LIG1 0.0363 10 C -0.5540 -1.1765 0.8837 C.3 1 LIG1 -0.0266 11 C -1.7235 -0.8909 1.8062 C.ar 1 LIG1 -0.0472 12 C 1.8782 1.8086 0.2088 C.ar 1 LIG1 0.0448 13 C 0.0126 -3.8852 -1.4413 C.ar 1 LIG1 0.0240 14 C 1.9358 -3.2682 -0.6423 C.ar 1 LIG1 0.0959 15 C -2.8765 -1.7026 1.7621 C.ar 1 LIG1 -0.0572 16 C -1.6655 0.1920 2.7085 C.ar 1 LIG1 -0.0572 17 C 0.5138 -4.8680 -0.6183 C.ar 1 LIG1 0.0454 18 C -3.9634 -1.4342 2.6170 C.ar 1 LIG1 -0.0431 19 C -2.7525 0.4601 3.5630 C.ar 1 LIG1 -0.0431 20 C 1.6815 2.9244 -0.6434 C.ar 1 LIG1 0.0558 21 C 1.8620 1.9936 1.6131 C.ar 1 LIG1 0.0558 22 C -3.9017 -0.3532 3.5180 C.ar 1 LIG1 0.0410 23 C 1.4255 4.1945 -0.0900 C.ar 1 LIG1 -0.0422 24 C 1.6045 3.2684 2.1537 C.ar 1 LIG1 -0.0422 25 C 1.3787 4.3667 1.3050 C.ar 1 LIG1 -0.0589 26 H 0.4513 0.4546 -2.0474 H 1 LIG1 0.0433 27 H -1.4857 -0.5933 -0.9750 H 1 LIG1 0.0280 28 H -0.7764 0.7197 -0.0926 H 1 LIG1 0.0280 29 H 0.0275 -1.6894 -2.8805 H 1 LIG1 0.0503 30 H 1.7542 -1.4975 -2.7714 H 1 LIG1 0.0503 31 H -0.5672 -2.2364 0.6424 H 1 LIG1 0.0314 32 H 0.3691 -1.0065 1.4335 H 1 LIG1 0.0314 33 H -0.9035 -3.8383 -2.0115 H 1 LIG1 0.0825 34 H 2.8233 -2.6834 -0.4512 H 1 LIG1 0.1029 35 H -2.9314 -2.5323 1.0724 H 1 LIG1 0.0621 36 H -0.7890 0.8217 2.7460 H 1 LIG1 0.0621 37 H 0.0888 -5.8271 -0.3611 H 1 LIG1 0.0845 38 H -4.8441 -2.0584 2.5803 H 1 LIG1 0.0632 39 H -2.7035 1.2904 4.2521 H 1 LIG1 0.0632 40 H 1.2719 5.0441 -0.7392 H 1 LIG1 0.0632 41 H 1.5858 3.4062 3.2249 H 1 LIG1 0.0632 42 H 1.1843 5.3432 1.7237 H 1 LIG1 0.0618 @BOND 1 1 20 1 2 2 21 1 3 3 22 1 4 4 7 1 5 4 12 1 6 5 9 1 7 5 13 ar 8 5 14 ar 9 6 14 ar 10 6 17 ar 11 7 8 1 12 7 9 1 13 7 26 1 14 8 10 1 15 8 27 1 16 8 28 1 17 9 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 15 ar 23 11 16 ar 24 12 20 ar 25 12 21 ar 26 13 17 ar 27 13 33 1 28 14 34 1 29 15 18 ar 30 15 35 1 31 16 19 ar 32 16 36 1 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 22 ar 37 19 39 1 38 20 23 ar 39 21 24 ar 40 23 25 ar 41 23 40 1 42 24 25 ar 43 24 41 1 44 25 42 1 @MOLECULE DOXAZOSIN 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.1923 1.5239 -0.1420 O.3 1 LIG1 -0.4725 2 O 2.7509 0.5628 -0.9226 O.3 1 LIG1 -0.4841 3 O -1.5651 -0.0368 -1.4994 O.2 1 LIG1 -0.2714 4 O -0.8813 -10.0135 5.2927 O.3 1 LIG1 -0.4914 5 O -3.6114 -9.8449 6.3001 O.3 1 LIG1 -0.4914 6 N -1.1826 -1.7584 -0.0746 N.am 1 LIG1 -0.2954 7 N -2.1292 -4.0277 1.5122 N.pl3 1 LIG1 -0.2966 8 N -1.7422 -5.9860 2.7362 N.ar 1 LIG1 -0.2141 9 N -3.8300 -4.8651 2.8810 N.ar 1 LIG1 -0.1992 10 N -5.5806 -5.6219 4.2112 N.pl3 1 LIG1 -0.3425 11 C -2.4700 -2.4115 -0.3638 C.3 1 LIG1 0.0306 12 C -0.2800 -2.4996 0.8246 C.3 1 LIG1 0.0306 13 C -3.0553 -3.0759 0.8951 C.3 1 LIG1 0.0307 14 C -0.7296 -3.9504 1.0877 C.3 1 LIG1 0.0307 15 C -0.8460 -0.5817 -0.6598 C.2 1 LIG1 0.2598 16 C 0.4622 0.1290 -0.2638 C.3 1 LIG1 0.2092 17 C -2.5838 -4.9975 2.4125 C.ar 1 LIG1 0.2201 18 C 1.5457 -0.0663 -1.3412 C.3 1 LIG1 0.1352 19 C 1.3088 2.3241 -0.0601 C.ar 1 LIG1 0.1632 20 C -2.1622 -6.9345 3.6016 C.ar 1 LIG1 0.0816 21 C 2.5885 1.8389 -0.4348 C.ar 1 LIG1 0.1621 22 C -3.4649 -6.8802 4.1514 C.ar 1 LIG1 0.0437 23 C -4.2777 -5.7953 3.7463 C.ar 1 LIG1 0.1291 24 C -1.3138 -7.9920 3.9804 C.ar 1 LIG1 0.0099 25 C 1.1700 3.6486 0.3993 C.ar 1 LIG1 -0.0163 26 C -3.8953 -7.8753 5.0522 C.ar 1 LIG1 -0.0038 27 C 3.7174 2.6716 -0.3035 C.ar 1 LIG1 -0.0163 28 C -1.7286 -9.0008 4.8889 C.ar 1 LIG1 0.1635 29 C -3.0519 -8.9433 5.4165 C.ar 1 LIG1 0.1623 30 C 2.3004 4.4806 0.5153 C.ar 1 LIG1 -0.0581 31 C 3.5744 3.9903 0.1698 C.ar 1 LIG1 -0.0581 32 C 0.4350 -10.0692 4.7613 C.3 1 LIG1 0.0790 33 C -3.1299 -11.1797 6.3412 C.3 1 LIG1 0.0790 34 H -3.2112 -1.7085 -0.7468 H 1 LIG1 0.0480 35 H -2.3184 -3.1545 -1.1482 H 1 LIG1 0.0480 36 H 0.7309 -2.5238 0.4153 H 1 LIG1 0.0480 37 H -0.2298 -1.9693 1.7768 H 1 LIG1 0.0480 38 H -3.9820 -3.5836 0.6247 H 1 LIG1 0.0480 39 H -3.3133 -2.3138 1.6315 H 1 LIG1 0.0480 40 H -0.0654 -4.3804 1.8376 H 1 LIG1 0.0480 41 H -0.6104 -4.5498 0.1844 H 1 LIG1 0.0480 42 H 0.8286 -0.2096 0.7049 H 1 LIG1 0.0867 43 H 1.2305 0.3486 -2.3003 H 1 LIG1 0.0739 44 H 1.7474 -1.1262 -1.4997 H 1 LIG1 0.0739 45 H -0.3234 -7.9967 3.5530 H 1 LIG1 0.0677 46 H 0.1952 4.0239 0.6741 H 1 LIG1 0.0655 47 H -4.8897 -7.8389 5.4715 H 1 LIG1 0.0663 48 H 4.6944 2.3014 -0.5776 H 1 LIG1 0.0655 49 H 2.1906 5.4934 0.8741 H 1 LIG1 0.0619 50 H 4.4416 4.6274 0.2626 H 1 LIG1 0.0619 51 H -6.1402 -4.8380 3.9086 H 1 LIG1 0.1437 52 H -6.0033 -6.2650 4.8639 H 1 LIG1 0.1437 53 H 0.9529 -10.9322 5.1794 H 1 LIG1 0.0660 54 H 0.4238 -10.1871 3.6770 H 1 LIG1 0.0660 55 H 1.0108 -9.1814 5.0258 H 1 LIG1 0.0660 56 H -3.8837 -11.8145 6.8066 H 1 LIG1 0.0660 57 H -2.9395 -11.5776 5.3434 H 1 LIG1 0.0660 58 H -2.2265 -11.2558 6.9467 H 1 LIG1 0.0660 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 2 6 4 28 1 7 4 32 1 8 5 29 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 15 am 13 7 13 1 14 7 14 1 15 7 17 1 16 8 17 ar 17 8 20 ar 18 9 17 ar 19 9 23 ar 20 10 23 1 21 10 51 1 22 10 52 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 14 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 16 1 34 16 18 1 35 16 42 1 36 18 43 1 37 18 44 1 38 19 21 ar 39 19 25 ar 40 20 22 ar 41 20 24 ar 42 21 27 ar 43 22 23 ar 44 22 26 ar 45 24 28 ar 46 24 45 1 47 25 30 ar 48 25 46 1 49 26 29 ar 50 26 47 1 51 27 31 ar 52 27 48 1 53 28 29 ar 54 30 31 ar 55 30 49 1 56 31 50 1 57 32 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DOXAZOSIN 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.6638 0.4361 -0.4121 O.3 1 LIG1 -0.4725 2 O 0.9679 2.8135 1.1168 O.3 1 LIG1 -0.4841 3 O -2.5304 0.9065 -0.1607 O.2 1 LIG1 -0.2714 4 O -0.3945 -9.9821 4.4827 O.3 1 LIG1 -0.4914 5 O -2.9748 -10.1067 5.8347 O.3 1 LIG1 -0.4914 6 N -1.8089 -1.1666 0.4088 N.am 1 LIG1 -0.2954 7 N -2.4577 -3.7383 1.5727 N.pl3 1 LIG1 -0.2966 8 N -1.8050 -5.7828 2.5148 N.ar 1 LIG1 -0.2141 9 N -3.9141 -4.8297 3.0409 N.ar 1 LIG1 -0.1992 10 N -5.4312 -5.8382 4.4860 N.pl3 1 LIG1 -0.3425 11 C -3.0884 -1.8202 0.0897 C.3 1 LIG1 0.0306 12 C -0.7417 -2.0679 0.8815 C.3 1 LIG1 0.0306 13 C -3.5104 -2.7841 1.2133 C.3 1 LIG1 0.0307 14 C -1.1569 -3.5524 0.9236 C.3 1 LIG1 0.0307 15 C -1.6333 0.1700 0.2540 C.2 1 LIG1 0.2598 16 C -0.2677 0.7946 0.6050 C.3 1 LIG1 0.2092 17 C -2.7344 -4.8260 2.4094 C.ar 1 LIG1 0.2201 18 C -0.3079 2.3342 0.7075 C.3 1 LIG1 0.1352 19 C 1.8745 1.0853 -0.3391 C.ar 1 LIG1 0.1632 20 C -2.0549 -6.8419 3.3152 C.ar 1 LIG1 0.0816 21 C 2.0300 2.2633 0.4367 C.ar 1 LIG1 0.1621 22 C -3.2752 -6.9345 4.0252 C.ar 1 LIG1 0.0437 23 C -4.1927 -5.8725 3.8467 C.ar 1 LIG1 0.1291 24 C -1.1069 -7.8715 3.4663 C.ar 1 LIG1 0.0099 25 C 2.9728 0.5683 -1.0541 C.ar 1 LIG1 -0.0163 26 C -3.5281 -8.0442 4.8568 C.ar 1 LIG1 -0.0038 27 C 3.2925 2.8830 0.5202 C.ar 1 LIG1 -0.0163 28 C -1.3425 -8.9945 4.3022 C.ar 1 LIG1 0.1635 29 C -2.5863 -9.0830 4.9933 C.ar 1 LIG1 0.1623 30 C 4.2290 1.2001 -0.9773 C.ar 1 LIG1 -0.0581 31 C 4.3902 2.3536 -0.1858 C.ar 1 LIG1 -0.0581 32 C 0.8416 -9.8919 3.7887 C.3 1 LIG1 0.0790 33 C -2.4154 -11.4012 5.6723 C.3 1 LIG1 0.0790 34 H -3.9000 -1.1100 -0.0731 H 1 LIG1 0.0480 35 H -2.9746 -2.3636 -0.8494 H 1 LIG1 0.0480 36 H 0.1457 -1.9701 0.2556 H 1 LIG1 0.0480 37 H -0.4569 -1.7701 1.8914 H 1 LIG1 0.0480 38 H -4.4055 -3.3252 0.9039 H 1 LIG1 0.0480 39 H -3.7761 -2.2118 2.1030 H 1 LIG1 0.0480 40 H -0.3670 -4.1108 1.4256 H 1 LIG1 0.0480 41 H -1.2206 -3.9520 -0.0891 H 1 LIG1 0.0480 42 H 0.0707 0.4007 1.5641 H 1 LIG1 0.0867 43 H -1.0481 2.6558 1.4410 H 1 LIG1 0.0739 44 H -0.5765 2.7902 -0.2472 H 1 LIG1 0.0739 45 H -0.1823 -7.7637 2.9212 H 1 LIG1 0.0677 46 H 2.8539 -0.3219 -1.6542 H 1 LIG1 0.0655 47 H -4.4596 -8.1198 5.3979 H 1 LIG1 0.0663 48 H 3.4167 3.7736 1.1185 H 1 LIG1 0.0655 49 H 5.0702 0.7969 -1.5218 H 1 LIG1 0.0619 50 H 5.3548 2.8355 -0.1240 H 1 LIG1 0.0619 51 H -6.0680 -5.0678 4.3440 H 1 LIG1 0.1437 52 H -5.7287 -6.5726 5.1108 H 1 LIG1 0.1437 53 H 1.4570 -10.7553 4.0410 H 1 LIG1 0.0660 54 H 0.6948 -9.8984 2.7079 H 1 LIG1 0.0660 55 H 1.3971 -8.9981 4.0760 H 1 LIG1 0.0660 56 H -3.0639 -12.1311 6.1564 H 1 LIG1 0.0660 57 H -2.3340 -11.6835 4.6216 H 1 LIG1 0.0660 58 H -1.4378 -11.4724 6.1497 H 1 LIG1 0.0660 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 2 6 4 28 1 7 4 32 1 8 5 29 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 15 am 13 7 13 1 14 7 14 1 15 7 17 1 16 8 17 ar 17 8 20 ar 18 9 17 ar 19 9 23 ar 20 10 23 1 21 10 51 1 22 10 52 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 14 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 16 1 34 16 18 1 35 16 42 1 36 18 43 1 37 18 44 1 38 19 21 ar 39 19 25 ar 40 20 22 ar 41 20 24 ar 42 21 27 ar 43 22 23 ar 44 22 26 ar 45 24 28 ar 46 24 45 1 47 25 30 ar 48 25 46 1 49 26 29 ar 50 26 47 1 51 27 31 ar 52 27 48 1 53 28 29 ar 54 30 31 ar 55 30 49 1 56 31 50 1 57 32 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DOXAZOSIN 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.8189 1.0162 0.7480 O.3 1 LIG1 -0.4725 2 O -4.5834 1.6648 0.8605 O.3 1 LIG1 -0.4841 3 O -1.4044 -0.5887 -1.3381 O.2 1 LIG1 -0.2714 4 O -1.0619 -7.4553 7.2797 O.3 1 LIG1 -0.4914 5 O 0.9479 -9.2014 6.0922 O.3 1 LIG1 -0.4914 6 N -2.6650 -2.2659 -0.4933 N.am 1 LIG1 -0.2954 7 N -2.2593 -4.7185 0.7435 N.pl3 1 LIG1 -0.2966 8 N -1.8418 -5.6114 2.8650 N.ar 1 LIG1 -0.2141 9 N -0.6775 -6.4357 0.9693 N.ar 1 LIG1 -0.1992 10 N 0.9070 -8.1328 1.0988 N.pl3 1 LIG1 -0.3425 11 C -1.9901 -3.3001 -1.2970 C.3 1 LIG1 0.0306 12 C -3.7879 -2.7839 0.3006 C.3 1 LIG1 0.0306 13 C -2.1647 -4.7257 -0.7222 C.3 1 LIG1 0.0307 14 C -3.2892 -3.8375 1.3081 C.3 1 LIG1 0.0307 15 C -2.2574 -0.9738 -0.5361 C.2 1 LIG1 0.2598 16 C -2.8267 0.0471 0.4653 C.3 1 LIG1 0.2092 17 C -1.5647 -5.6244 1.5553 C.ar 1 LIG1 0.2201 18 C -4.0522 0.7779 -0.1165 C.3 1 LIG1 0.1352 19 C -2.2616 2.1303 1.4236 C.ar 1 LIG1 0.1632 20 C -1.1873 -6.4725 3.6743 C.ar 1 LIG1 0.0816 21 C -3.6434 2.4450 1.4932 C.ar 1 LIG1 0.1621 22 C -0.2293 -7.3692 3.1452 C.ar 1 LIG1 0.0437 23 C -0.0083 -7.3064 1.7494 C.ar 1 LIG1 0.1291 24 C -1.4472 -6.5021 5.0574 C.ar 1 LIG1 0.0099 25 C -1.3203 2.9713 2.0493 C.ar 1 LIG1 -0.0163 26 C 0.4503 -8.2631 3.9972 C.ar 1 LIG1 -0.0038 27 C -4.0674 3.5723 2.2243 C.ar 1 LIG1 -0.0163 28 C -0.7753 -7.3977 5.9302 C.ar 1 LIG1 0.1635 29 C 0.2029 -8.2793 5.3840 C.ar 1 LIG1 0.1623 30 C -1.7494 4.1044 2.7672 C.ar 1 LIG1 -0.0581 31 C -3.1228 4.4014 2.8597 C.ar 1 LIG1 -0.0581 32 C -2.0337 -6.5716 7.8205 C.3 1 LIG1 0.0790 33 C 1.2032 -8.9878 7.4722 C.3 1 LIG1 0.0790 34 H -2.3387 -3.2599 -2.3295 H 1 LIG1 0.0480 35 H -0.9189 -3.0909 -1.3216 H 1 LIG1 0.0480 36 H -4.3787 -2.0244 0.8089 H 1 LIG1 0.0480 37 H -4.4870 -3.2538 -0.3929 H 1 LIG1 0.0480 38 H -1.3647 -5.3600 -1.1023 H 1 LIG1 0.0480 39 H -3.0906 -5.1581 -1.1032 H 1 LIG1 0.0480 40 H -4.1245 -4.4329 1.6781 H 1 LIG1 0.0480 41 H -2.8643 -3.3159 2.1667 H 1 LIG1 0.0480 42 H -3.0686 -0.4378 1.4114 H 1 LIG1 0.0867 43 H -4.8320 0.0702 -0.3993 H 1 LIG1 0.0739 44 H -3.7870 1.3387 -1.0145 H 1 LIG1 0.0739 45 H -2.1922 -5.8146 5.4262 H 1 LIG1 0.0677 46 H -0.2671 2.7401 1.9877 H 1 LIG1 0.0655 47 H 1.1844 -8.9468 3.5974 H 1 LIG1 0.0663 48 H -5.1194 3.8083 2.2882 H 1 LIG1 0.0655 49 H -1.0250 4.7430 3.2510 H 1 LIG1 0.0619 50 H -3.4516 5.2683 3.4137 H 1 LIG1 0.0619 51 H 1.0482 -8.0676 0.1013 H 1 LIG1 0.1437 52 H 1.4564 -8.8161 1.5983 H 1 LIG1 0.1437 53 H -2.1207 -6.7486 8.8924 H 1 LIG1 0.0660 54 H -1.7464 -5.5284 7.6827 H 1 LIG1 0.0660 55 H -3.0170 -6.7404 7.3795 H 1 LIG1 0.0660 56 H 2.0619 -9.5886 7.7713 H 1 LIG1 0.0660 57 H 1.4434 -7.9456 7.6880 H 1 LIG1 0.0660 58 H 0.3590 -9.3056 8.0845 H 1 LIG1 0.0660 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 2 6 4 28 1 7 4 32 1 8 5 29 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 15 am 13 7 13 1 14 7 14 1 15 7 17 1 16 8 17 ar 17 8 20 ar 18 9 17 ar 19 9 23 ar 20 10 23 1 21 10 51 1 22 10 52 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 14 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 16 1 34 16 18 1 35 16 42 1 36 18 43 1 37 18 44 1 38 19 21 ar 39 19 25 ar 40 20 22 ar 41 20 24 ar 42 21 27 ar 43 22 23 ar 44 22 26 ar 45 24 28 ar 46 24 45 1 47 25 30 ar 48 25 46 1 49 26 29 ar 50 26 47 1 51 27 31 ar 52 27 48 1 53 28 29 ar 54 30 31 ar 55 30 49 1 56 31 50 1 57 32 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DOXAZOSIN 58 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.4822 1.5310 -0.3142 O.3 1 LIG1 -0.4725 2 O -4.5329 2.2006 1.5366 O.3 1 LIG1 -0.4841 3 O -0.2577 1.2308 1.2109 O.2 1 LIG1 -0.2714 4 O -2.5193 -9.6589 5.9486 O.3 1 LIG1 -0.4914 5 O -0.4382 -11.0451 4.4503 O.3 1 LIG1 -0.4914 6 N -0.9963 -0.7828 1.9461 N.am 1 LIG1 -0.2954 7 N -0.5128 -3.5697 2.6968 N.pl3 1 LIG1 -0.2966 8 N -1.1682 -5.5642 3.7339 N.ar 1 LIG1 -0.2141 9 N 0.6529 -5.5376 2.2110 N.ar 1 LIG1 -0.1992 10 N 1.8723 -7.4413 1.6667 N.pl3 1 LIG1 -0.3425 11 C 0.3525 -1.2597 2.2939 C.3 1 LIG1 0.0306 12 C -2.1037 -1.6880 2.3021 C.3 1 LIG1 0.0306 13 C 0.5028 -2.7656 2.0139 C.3 1 LIG1 0.0307 14 C -1.6765 -2.8504 3.2199 C.3 1 LIG1 0.0307 15 C -1.1863 0.4410 1.3923 C.2 1 LIG1 0.2598 16 C -2.5958 0.8740 0.9463 C.3 1 LIG1 0.2092 17 C -0.3373 -4.9447 2.8876 C.ar 1 LIG1 0.2201 18 C -3.2172 1.8582 1.9554 C.3 1 LIG1 0.1352 19 C -3.6088 2.2118 -0.7153 C.ar 1 LIG1 0.1632 20 C -1.0149 -6.8913 3.9342 C.ar 1 LIG1 0.0816 21 C -4.6396 2.5320 0.2057 C.ar 1 LIG1 0.1621 22 C 0.0042 -7.6070 3.2622 C.ar 1 LIG1 0.0437 23 C 0.8311 -6.8608 2.3898 C.ar 1 LIG1 0.1291 24 C -1.8587 -7.5896 4.8185 C.ar 1 LIG1 0.0099 25 C -3.7310 2.5994 -2.0642 C.ar 1 LIG1 -0.0163 26 C 0.1555 -8.9920 3.4758 C.ar 1 LIG1 -0.0038 27 C -5.7973 3.1970 -0.2446 C.ar 1 LIG1 -0.0163 28 C -1.7189 -8.9834 5.0489 C.ar 1 LIG1 0.1635 29 C -0.7011 -9.6935 4.3470 C.ar 1 LIG1 0.1623 30 C -4.8846 3.2760 -2.5055 C.ar 1 LIG1 -0.0581 31 C -5.9200 3.5693 -1.5972 C.ar 1 LIG1 -0.0581 32 C -3.5346 -8.9482 6.6429 C.3 1 LIG1 0.0790 33 C -1.4749 -11.9355 4.8343 C.3 1 LIG1 0.0790 34 H 1.1306 -0.7361 1.7364 H 1 LIG1 0.0480 35 H 0.5377 -1.0504 3.3485 H 1 LIG1 0.0480 36 H -2.9029 -1.1362 2.7989 H 1 LIG1 0.0480 37 H -2.5206 -2.1014 1.3825 H 1 LIG1 0.0480 38 H 1.4982 -3.0827 2.3276 H 1 LIG1 0.0480 39 H 0.4324 -2.9530 0.9418 H 1 LIG1 0.0480 40 H -2.5303 -3.5172 3.3423 H 1 LIG1 0.0480 41 H -1.4299 -2.4732 4.2130 H 1 LIG1 0.0480 42 H -3.2540 0.0181 0.8004 H 1 LIG1 0.0867 43 H -2.6154 2.7641 2.0477 H 1 LIG1 0.0739 44 H -3.2773 1.4091 2.9473 H 1 LIG1 0.0739 45 H -2.6165 -7.0121 5.3242 H 1 LIG1 0.0677 46 H -2.9424 2.3670 -2.7647 H 1 LIG1 0.0655 47 H 0.9300 -9.5421 2.9625 H 1 LIG1 0.0663 48 H -6.5884 3.4323 0.4520 H 1 LIG1 0.0655 49 H -4.9772 3.5657 -3.5419 H 1 LIG1 0.0619 50 H -6.8063 4.0848 -1.9369 H 1 LIG1 0.0619 51 H 2.4484 -6.8874 1.0499 H 1 LIG1 0.1437 52 H 2.0839 -8.4256 1.7346 H 1 LIG1 0.1437 53 H -4.0697 -9.6368 7.2966 H 1 LIG1 0.0660 54 H -3.1141 -8.1608 7.2698 H 1 LIG1 0.0660 55 H -4.2627 -8.5167 5.9547 H 1 LIG1 0.0660 56 H -1.2056 -12.9464 4.5287 H 1 LIG1 0.0660 57 H -1.6031 -11.9499 5.9168 H 1 LIG1 0.0660 58 H -2.4235 -11.6914 4.3540 H 1 LIG1 0.0660 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 2 6 4 28 1 7 4 32 1 8 5 29 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 15 am 13 7 13 1 14 7 14 1 15 7 17 1 16 8 17 ar 17 8 20 ar 18 9 17 ar 19 9 23 ar 20 10 23 1 21 10 51 1 22 10 52 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 14 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 16 1 34 16 18 1 35 16 42 1 36 18 43 1 37 18 44 1 38 19 21 ar 39 19 25 ar 40 20 22 ar 41 20 24 ar 42 21 27 ar 43 22 23 ar 44 22 26 ar 45 24 28 ar 46 24 45 1 47 25 30 ar 48 25 46 1 49 26 29 ar 50 26 47 1 51 27 31 ar 52 27 48 1 53 28 29 ar 54 30 31 ar 55 30 49 1 56 31 50 1 57 32 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE FENOLDOPAM 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -1.3501 -2.6694 -2.4839 Cl 1 LIG1 -0.0793 2 O 0.7165 1.4026 -0.2231 O.3 1 LIG1 -0.5033 3 O -0.4695 0.1302 -2.3704 O.3 1 LIG1 -0.5023 4 O 2.1600 0.6790 6.8144 O.3 1 LIG1 -0.5068 5 N 0.8283 -5.1209 1.8022 N.3 1 LIG1 -0.3148 6 C 0.4901 -2.7263 2.5257 C.3 1 LIG1 0.0221 7 C 0.2229 -1.9723 1.2088 C.ar 1 LIG1 -0.0305 8 C 1.4547 -3.9242 2.3473 C.3 1 LIG1 0.0067 9 C -0.3926 -2.6279 0.1071 C.ar 1 LIG1 -0.0203 10 C -0.7860 -4.0975 0.2241 C.3 1 LIG1 -0.0133 11 C 0.4254 -5.0208 0.4096 C.3 1 LIG1 -0.0000 12 C 0.9534 -1.8197 3.6691 C.ar 1 LIG1 -0.0385 13 C 0.5882 -0.6094 1.0724 C.ar 1 LIG1 -0.0124 14 C -0.6221 -1.9154 -1.1028 C.ar 1 LIG1 0.0894 15 C 0.3542 0.0908 -0.1216 C.ar 1 LIG1 0.1600 16 C 0.0042 -1.3031 4.5786 C.ar 1 LIG1 -0.0545 17 C 2.3175 -1.4818 3.8317 C.ar 1 LIG1 -0.0545 18 C -0.2496 -0.5595 -1.2100 C.ar 1 LIG1 0.1772 19 C 0.4103 -0.4647 5.6348 C.ar 1 LIG1 -0.0199 20 C 2.7234 -0.6429 4.8876 C.ar 1 LIG1 -0.0199 21 C 1.7699 -0.1343 5.7906 C.ar 1 LIG1 0.1169 22 H -0.4699 -3.1282 2.8533 H 1 LIG1 0.0410 23 H 1.8116 -4.2279 3.3322 H 1 LIG1 0.0433 24 H 2.3379 -3.6467 1.7707 H 1 LIG1 0.0433 25 H -1.4929 -4.2186 1.0458 H 1 LIG1 0.0326 26 H -1.3332 -4.4378 -0.6511 H 1 LIG1 0.0326 27 H 1.2602 -4.7295 -0.2294 H 1 LIG1 0.0427 28 H 0.1375 -6.0277 0.1060 H 1 LIG1 0.0427 29 H 1.4774 -5.8900 1.8932 H 1 LIG1 0.1220 30 H 1.0561 -0.0656 1.8781 H 1 LIG1 0.0658 31 H -1.0426 -1.5456 4.4685 H 1 LIG1 0.0622 32 H 3.0603 -1.8554 3.1427 H 1 LIG1 0.0622 33 H -0.3240 -0.0748 6.3244 H 1 LIG1 0.0654 34 H 3.7679 -0.3911 4.9988 H 1 LIG1 0.0654 35 H 0.5041 1.7542 -1.0752 H 1 LIG1 0.2923 36 H -0.8794 -0.4032 -3.0349 H 1 LIG1 0.2923 37 H 3.0909 0.8400 6.8278 H 1 LIG1 0.2921 @BOND 1 1 14 1 2 2 15 1 3 2 35 1 4 3 18 1 5 3 36 1 6 4 21 1 7 4 37 1 8 5 8 1 9 5 11 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 22 1 15 7 9 ar 16 7 13 ar 17 8 23 1 18 8 24 1 19 9 10 1 20 9 14 ar 21 10 11 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 12 16 ar 27 12 17 ar 28 13 15 ar 29 13 30 1 30 14 18 ar 31 15 18 ar 32 16 19 ar 33 16 31 1 34 17 20 ar 35 17 32 1 36 19 21 ar 37 19 33 1 38 20 21 ar 39 20 34 1 @MOLECULE FENOLDOPAM 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -2.5929 -2.1089 -0.9297 Cl 1 LIG1 -0.0793 2 O 1.4631 0.8464 -1.8288 O.3 1 LIG1 -0.5033 3 O -1.1031 -0.0277 -2.3695 O.3 1 LIG1 -0.5023 4 O 0.7482 -0.5149 7.2326 O.3 1 LIG1 -0.5068 5 N 1.0074 -4.6298 2.2565 N.3 1 LIG1 -0.3148 6 C 1.9401 -2.3066 1.9118 C.3 1 LIG1 0.0221 7 C 1.0733 -1.7242 0.7915 C.ar 1 LIG1 -0.0305 8 C 2.1296 -3.8371 1.7758 C.3 1 LIG1 0.0067 9 C -0.2497 -2.1764 0.5311 C.ar 1 LIG1 -0.0203 10 C -0.8801 -3.2577 1.4090 C.3 1 LIG1 -0.0133 11 C -0.1408 -4.6016 1.3654 C.3 1 LIG1 -0.0000 12 C 1.5955 -1.8233 3.3295 C.ar 1 LIG1 -0.0385 13 C 1.6330 -0.7050 -0.0100 C.ar 1 LIG1 -0.0124 14 C -0.9811 -1.5997 -0.5446 C.ar 1 LIG1 0.0894 15 C 0.9033 -0.1368 -1.0658 C.ar 1 LIG1 0.1600 16 C 2.3029 -2.3440 4.4381 C.ar 1 LIG1 -0.0545 17 C 0.6099 -0.8328 3.5623 C.ar 1 LIG1 -0.0545 18 C -0.4014 -0.5845 -1.3361 C.ar 1 LIG1 0.1772 19 C 2.0169 -1.9083 5.7462 C.ar 1 LIG1 -0.0199 20 C 0.3225 -0.3966 4.8701 C.ar 1 LIG1 -0.0199 21 C 1.0241 -0.9358 5.9644 C.ar 1 LIG1 0.1169 22 H 2.9392 -1.9002 1.7496 H 1 LIG1 0.0410 23 H 2.9938 -4.1396 2.3665 H 1 LIG1 0.0433 24 H 2.3697 -4.1072 0.7465 H 1 LIG1 0.0433 25 H -0.9438 -2.8958 2.4351 H 1 LIG1 0.0326 26 H -1.9130 -3.4456 1.1284 H 1 LIG1 0.0326 27 H 0.1343 -4.8793 0.3470 H 1 LIG1 0.0427 28 H -0.8200 -5.3751 1.7248 H 1 LIG1 0.0427 29 H 1.3125 -5.5886 2.3481 H 1 LIG1 0.1220 30 H 2.6354 -0.3499 0.1808 H 1 LIG1 0.0658 31 H 3.0756 -3.0841 4.2968 H 1 LIG1 0.0622 32 H 0.0575 -0.3921 2.7465 H 1 LIG1 0.0622 33 H 2.5635 -2.3207 6.5817 H 1 LIG1 0.0654 34 H -0.4368 0.3554 5.0271 H 1 LIG1 0.0654 35 H 0.8687 1.1403 -2.5034 H 1 LIG1 0.2923 36 H -1.9670 -0.4012 -2.4616 H 1 LIG1 0.2923 37 H 0.0672 0.1390 7.2674 H 1 LIG1 0.2921 @BOND 1 1 14 1 2 2 15 1 3 2 35 1 4 3 18 1 5 3 36 1 6 4 21 1 7 4 37 1 8 5 8 1 9 5 11 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 22 1 15 7 9 ar 16 7 13 ar 17 8 23 1 18 8 24 1 19 9 10 1 20 9 14 ar 21 10 11 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 12 16 ar 27 12 17 ar 28 13 15 ar 29 13 30 1 30 14 18 ar 31 15 18 ar 32 16 19 ar 33 16 31 1 34 17 20 ar 35 17 32 1 36 19 21 ar 37 19 33 1 38 20 21 ar 39 20 34 1 @MOLECULE FENOLDOPAM 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.2971 -0.3499 -2.1530 Cl 1 LIG1 -0.0793 2 O 1.8198 2.0201 1.8340 O.3 1 LIG1 -0.5033 3 O 1.0734 1.8817 -0.8241 O.3 1 LIG1 -0.5023 4 O -5.3128 -2.9595 4.8011 O.3 1 LIG1 -0.5068 5 N -0.1085 -4.5290 1.3065 N.3 1 LIG1 -0.3148 6 C 0.0266 -2.4629 2.7553 C.3 1 LIG1 0.0221 7 C 0.2655 -1.3272 1.7559 C.ar 1 LIG1 -0.0305 8 C 0.6664 -3.7962 2.2971 C.3 1 LIG1 0.0067 9 C -0.1332 -1.4078 0.3931 C.ar 1 LIG1 -0.0203 10 C -0.8680 -2.6457 -0.1217 C.3 1 LIG1 -0.0133 11 C -0.0497 -3.9399 -0.0211 C.3 1 LIG1 -0.0000 12 C -1.4126 -2.5856 3.2804 C.ar 1 LIG1 -0.0385 13 C 0.9187 -0.1662 2.2246 C.ar 1 LIG1 -0.0124 14 C 0.1471 -0.3178 -0.4775 C.ar 1 LIG1 0.0894 15 C 1.1867 0.9075 1.3611 C.ar 1 LIG1 0.1600 16 C -1.7475 -3.6361 4.1664 C.ar 1 LIG1 -0.0545 17 C -2.4165 -1.6478 2.9349 C.ar 1 LIG1 -0.0545 18 C 0.8045 0.8322 0.0105 C.ar 1 LIG1 0.1772 19 C -3.0550 -3.7636 4.6734 C.ar 1 LIG1 -0.0199 20 C -3.7247 -1.7744 3.4409 C.ar 1 LIG1 -0.0199 21 C -4.0464 -2.8343 4.3090 C.ar 1 LIG1 0.1169 22 H 0.5914 -2.1905 3.6477 H 1 LIG1 0.0410 23 H 0.7638 -4.4555 3.1591 H 1 LIG1 0.0433 24 H 1.6831 -3.6335 1.9367 H 1 LIG1 0.0433 25 H -1.8107 -2.7532 0.4148 H 1 LIG1 0.0326 26 H -1.1648 -2.5286 -1.1605 H 1 LIG1 0.0326 27 H 0.9799 -3.7942 -0.3507 H 1 LIG1 0.0427 28 H -0.4903 -4.6740 -0.6962 H 1 LIG1 0.0427 29 H 0.2562 -5.4695 1.2510 H 1 LIG1 0.1220 30 H 1.2225 -0.0911 3.2587 H 1 LIG1 0.0658 31 H -1.0030 -4.3566 4.4687 H 1 LIG1 0.0622 32 H -2.2038 -0.8186 2.2777 H 1 LIG1 0.0622 33 H -3.2945 -4.5751 5.3449 H 1 LIG1 0.0654 34 H -4.4775 -1.0523 3.1607 H 1 LIG1 0.0654 35 H 1.9396 2.6649 1.1523 H 1 LIG1 0.2923 36 H 0.7738 1.7261 -1.7075 H 1 LIG1 0.2923 37 H -5.8990 -2.2846 4.4952 H 1 LIG1 0.2921 @BOND 1 1 14 1 2 2 15 1 3 2 35 1 4 3 18 1 5 3 36 1 6 4 21 1 7 4 37 1 8 5 8 1 9 5 11 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 22 1 15 7 9 ar 16 7 13 ar 17 8 23 1 18 8 24 1 19 9 10 1 20 9 14 ar 21 10 11 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 12 16 ar 27 12 17 ar 28 13 15 ar 29 13 30 1 30 14 18 ar 31 15 18 ar 32 16 19 ar 33 16 31 1 34 17 20 ar 35 17 32 1 36 19 21 ar 37 19 33 1 38 20 21 ar 39 20 34 1 @MOLECULE FENOLDOPAM 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.3891 -0.4191 -2.3180 Cl 1 LIG1 -0.0793 2 O -0.6307 2.0469 1.6572 O.3 1 LIG1 -0.5033 3 O 0.6602 1.9777 -0.7851 O.3 1 LIG1 -0.5023 4 O -4.2636 -2.0495 6.3641 O.3 1 LIG1 -0.5068 5 N 0.7997 -4.6045 1.0378 N.3 1 LIG1 -0.3148 6 C -0.9038 -2.9087 1.8088 C.3 1 LIG1 0.0221 7 C -0.4825 -1.6071 1.0999 C.ar 1 LIG1 -0.0305 8 C 0.2988 -3.8194 2.1578 C.3 1 LIG1 0.0067 9 C 0.1768 -1.6452 -0.1595 C.ar 1 LIG1 -0.0203 10 C 0.4802 -2.9893 -0.8149 C.3 1 LIG1 -0.0133 11 C 1.4666 -3.8355 0.0008 C.3 1 LIG1 -0.0000 12 C -1.7882 -2.6800 3.0375 C.ar 1 LIG1 -0.0385 13 C -0.7446 -0.3466 1.6933 C.ar 1 LIG1 -0.0124 14 C 0.5651 -0.4316 -0.7926 C.ar 1 LIG1 0.0894 15 C -0.3646 0.8482 1.0617 C.ar 1 LIG1 0.1600 16 C -3.1935 -2.7241 2.9037 C.ar 1 LIG1 -0.0545 17 C -1.2256 -2.4184 4.3089 C.ar 1 LIG1 -0.0545 18 C 0.2904 0.8084 -0.1799 C.ar 1 LIG1 0.1772 19 C -4.0240 -2.5129 4.0213 C.ar 1 LIG1 -0.0199 20 C -2.0561 -2.2067 5.4264 C.ar 1 LIG1 -0.0199 21 C -3.4563 -2.2546 5.2835 C.ar 1 LIG1 0.1169 22 H -1.5322 -3.4560 1.1046 H 1 LIG1 0.0410 23 H -0.0318 -4.5619 2.8850 H 1 LIG1 0.0433 24 H 1.1036 -3.2577 2.6337 H 1 LIG1 0.0433 25 H -0.4521 -3.5319 -0.9763 H 1 LIG1 0.0326 26 H 0.8932 -2.8656 -1.8126 H 1 LIG1 0.0326 27 H 2.2791 -3.2325 0.4085 H 1 LIG1 0.0427 28 H 1.9252 -4.5649 -0.6675 H 1 LIG1 0.0427 29 H 1.4494 -5.2909 1.3952 H 1 LIG1 0.1220 30 H -1.2431 -0.2624 2.6462 H 1 LIG1 0.0658 31 H -3.6425 -2.9177 1.9404 H 1 LIG1 0.0622 32 H -0.1541 -2.3688 4.4341 H 1 LIG1 0.0622 33 H -5.0976 -2.5485 3.9077 H 1 LIG1 0.0654 34 H -1.6133 -2.0057 6.3909 H 1 LIG1 0.0654 35 H -0.3244 2.7698 1.1296 H 1 LIG1 0.2923 36 H 1.0929 1.8340 -1.6136 H 1 LIG1 0.2923 37 H -3.7839 -1.8823 7.1607 H 1 LIG1 0.2921 @BOND 1 1 14 1 2 2 15 1 3 2 35 1 4 3 18 1 5 3 36 1 6 4 21 1 7 4 37 1 8 5 8 1 9 5 11 1 10 5 29 1 11 6 7 1 12 6 8 1 13 6 12 1 14 6 22 1 15 7 9 ar 16 7 13 ar 17 8 23 1 18 8 24 1 19 9 10 1 20 9 14 ar 21 10 11 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 12 16 ar 27 12 17 ar 28 13 15 ar 29 13 30 1 30 14 18 ar 31 15 18 ar 32 16 19 ar 33 16 31 1 34 17 20 ar 35 17 32 1 36 19 21 ar 37 19 33 1 38 20 21 ar 39 20 34 1 @MOLECULE IBUTILIDE 62 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -2.1247 0.5692 -1.0115 S.O2 1 LIG1 0.0403 2 O 2.2082 7.0512 -0.5086 O.3 1 LIG1 -0.3872 3 O -2.9035 1.3200 -0.0151 O.2 1 LIG1 -0.1555 4 O -1.9101 -0.8779 -0.8645 O.2 1 LIG1 -0.1555 5 N 2.5861 10.3310 -4.7122 N.3 1 LIG1 -0.3026 6 N -0.5388 1.2741 -1.0429 N.pl3 1 LIG1 -0.2209 7 C 3.2975 10.5110 -5.9787 C.3 1 LIG1 -0.0011 8 C 2.2771 8.9126 -4.5237 C.3 1 LIG1 -0.0010 9 C 3.9661 11.8955 -6.0689 C.3 1 LIG1 -0.0402 10 C 1.8542 8.6039 -3.0755 C.3 1 LIG1 -0.0376 11 C 4.7970 12.0560 -7.3497 C.3 1 LIG1 -0.0519 12 C 1.6263 7.1007 -2.8467 C.3 1 LIG1 -0.0215 13 C 5.4718 13.4321 -7.4467 C.3 1 LIG1 -0.0530 14 C 1.3714 11.1518 -4.6631 C.3 1 LIG1 -0.0039 15 C 1.1651 6.7594 -1.4174 C.3 1 LIG1 0.0802 16 C 6.3030 13.5923 -8.7280 C.3 1 LIG1 -0.0533 17 C 0.7077 5.3122 -1.3126 C.ar 1 LIG1 -0.0190 18 C 6.9776 14.9682 -8.8252 C.3 1 LIG1 -0.0559 19 C 1.4656 12.1361 -3.4913 C.3 1 LIG1 -0.0524 20 C 1.6494 4.2619 -1.2695 C.ar 1 LIG1 -0.0543 21 C -0.6687 5.0070 -1.2687 C.ar 1 LIG1 -0.0543 22 C 7.8070 15.1281 -10.1042 C.3 1 LIG1 -0.0653 23 C 1.2185 2.9245 -1.1784 C.ar 1 LIG1 -0.0390 24 C -1.0990 3.6691 -1.1778 C.ar 1 LIG1 -0.0390 25 C -0.1568 2.6178 -1.1322 C.ar 1 LIG1 0.0477 26 C -2.7696 0.9134 -2.6988 C.3 1 LIG1 0.0736 27 H 4.0836 9.7588 -6.0572 H 1 LIG1 0.0426 28 H 2.6227 10.3455 -6.8202 H 1 LIG1 0.0426 29 H 3.1677 8.3213 -4.7408 H 1 LIG1 0.0426 30 H 1.5110 8.5939 -5.2324 H 1 LIG1 0.0426 31 H 3.2167 12.6863 -6.0336 H 1 LIG1 0.0278 32 H 4.6098 12.0425 -5.2006 H 1 LIG1 0.0278 33 H 0.9412 9.1417 -2.8203 H 1 LIG1 0.0278 34 H 2.6250 8.9644 -2.3932 H 1 LIG1 0.0278 35 H 5.5580 11.2756 -7.3884 H 1 LIG1 0.0266 36 H 4.1549 11.9047 -8.2184 H 1 LIG1 0.0266 37 H 2.5318 6.5428 -3.0896 H 1 LIG1 0.0294 38 H 0.8639 6.7634 -3.5504 H 1 LIG1 0.0294 39 H 4.7109 14.2126 -7.4083 H 1 LIG1 0.0265 40 H 6.1131 13.5832 -6.5774 H 1 LIG1 0.0265 41 H 1.2249 11.7050 -5.5915 H 1 LIG1 0.0424 42 H 0.4776 10.5366 -4.5529 H 1 LIG1 0.0424 43 H 0.3235 7.4020 -1.1547 H 1 LIG1 0.0643 44 H 7.0642 12.8121 -8.7665 H 1 LIG1 0.0265 45 H 5.6618 13.4411 -9.5974 H 1 LIG1 0.0265 46 H 6.2194 15.7513 -8.7892 H 1 LIG1 0.0263 47 H 7.6216 15.1223 -7.9586 H 1 LIG1 0.0263 48 H 0.5715 12.7570 -3.4364 H 1 LIG1 0.0242 49 H 1.5647 11.6130 -2.5399 H 1 LIG1 0.0242 50 H 2.3239 12.7998 -3.5992 H 1 LIG1 0.0242 51 H 2.7069 4.4795 -1.3078 H 1 LIG1 0.0622 52 H -1.4029 5.7985 -1.3048 H 1 LIG1 0.0622 53 H 8.2726 16.1130 -10.1445 H 1 LIG1 0.0230 54 H 8.6010 14.3826 -10.1546 H 1 LIG1 0.0230 55 H 7.1854 15.0175 -10.9932 H 1 LIG1 0.0230 56 H 1.8862 6.9151 0.3694 H 1 LIG1 0.2102 57 H 1.9530 2.1329 -1.1457 H 1 LIG1 0.0637 58 H -2.1585 3.4689 -1.1424 H 1 LIG1 0.0637 59 H 0.2243 0.6158 -0.9855 H 1 LIG1 0.1733 60 H -2.1063 0.4664 -3.4387 H 1 LIG1 0.0482 61 H -3.7645 0.4805 -2.7976 H 1 LIG1 0.0482 62 H -2.8270 1.9880 -2.8649 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 26 1 5 2 56 1 6 2 15 1 7 5 7 1 8 5 8 1 9 5 14 1 10 6 25 1 11 6 59 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 10 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 19 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 16 18 1 39 16 44 1 40 16 45 1 41 17 20 ar 42 17 21 ar 43 18 22 1 44 18 46 1 45 18 47 1 46 19 48 1 47 19 49 1 48 19 50 1 49 20 23 ar 50 20 51 1 51 21 24 ar 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 26 60 1 61 26 61 1 62 26 62 1 @MOLECULE IBUTILIDE 62 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -1.7833 0.4011 -1.4873 S.O2 1 LIG1 0.0403 2 O 0.1914 7.6036 -0.5924 O.3 1 LIG1 -0.3872 3 O -2.7998 1.0971 -0.6840 O.2 1 LIG1 -0.1555 4 O -1.5032 -1.0265 -1.2742 O.2 1 LIG1 -0.1555 5 N 2.6128 10.4898 -4.4486 N.3 1 LIG1 -0.3026 6 N -0.2775 1.2175 -1.2070 N.pl3 1 LIG1 -0.2209 7 C 2.9841 10.7291 -5.8441 C.3 1 LIG1 -0.0011 8 C 1.9187 9.2054 -4.3419 C.3 1 LIG1 -0.0010 9 C 4.0216 11.8598 -5.9747 C.3 1 LIG1 -0.0402 10 C 1.8115 8.7291 -2.8815 C.3 1 LIG1 -0.0376 11 C 4.4905 12.0522 -7.4238 C.3 1 LIG1 -0.0519 12 C 1.1820 7.3306 -2.7724 C.3 1 LIG1 -0.0215 13 C 5.5292 13.1746 -7.5638 C.3 1 LIG1 -0.0530 14 C 1.7903 11.5845 -3.9223 C.3 1 LIG1 -0.0039 15 C 1.0983 6.8054 -1.3270 C.3 1 LIG1 0.0802 16 C 5.9982 13.3666 -9.0134 C.3 1 LIG1 -0.0533 17 C 0.7167 5.3330 -1.2929 C.ar 1 LIG1 -0.0190 18 C 7.0369 14.4888 -9.1536 C.3 1 LIG1 -0.0559 19 C 2.5000 12.2290 -2.7258 C.3 1 LIG1 -0.0524 20 C 1.6992 4.3536 -1.0388 C.ar 1 LIG1 -0.0543 21 C -0.6159 4.9301 -1.5250 C.ar 1 LIG1 -0.0543 22 C 7.5049 14.6804 -10.6004 C.3 1 LIG1 -0.0653 23 C 1.3517 2.9891 -1.0122 C.ar 1 LIG1 -0.0390 24 C -0.9628 3.5656 -1.4983 C.ar 1 LIG1 -0.0390 25 C 0.0207 2.5847 -1.2417 C.ar 1 LIG1 0.0477 26 C -2.0916 0.6931 -3.2765 C.3 1 LIG1 0.0736 27 H 3.4298 9.8227 -6.2562 H 1 LIG1 0.0426 28 H 2.0963 10.9397 -6.4425 H 1 LIG1 0.0426 29 H 2.4785 8.4508 -4.8961 H 1 LIG1 0.0426 30 H 0.9334 9.2665 -4.8071 H 1 LIG1 0.0426 31 H 3.6112 12.8012 -5.6092 H 1 LIG1 0.0278 32 H 4.8826 11.6341 -5.3441 H 1 LIG1 0.0278 33 H 1.2208 9.4328 -2.2953 H 1 LIG1 0.0278 34 H 2.8058 8.7132 -2.4331 H 1 LIG1 0.0278 35 H 4.9140 11.1180 -7.7949 H 1 LIG1 0.0266 36 H 3.6296 12.2735 -8.0559 H 1 LIG1 0.0266 37 H 1.7869 6.6395 -3.3610 H 1 LIG1 0.0294 38 H 0.1906 7.3300 -3.2278 H 1 LIG1 0.0294 39 H 5.1057 14.1089 -7.1932 H 1 LIG1 0.0265 40 H 6.3895 12.9532 -6.9308 H 1 LIG1 0.0265 41 H 1.6002 12.3429 -4.6826 H 1 LIG1 0.0424 42 H 0.8041 11.2326 -3.6171 H 1 LIG1 0.0424 43 H 2.0755 6.9146 -0.8544 H 1 LIG1 0.0643 44 H 6.4221 12.4325 -9.3843 H 1 LIG1 0.0265 45 H 5.1381 13.5880 -9.6466 H 1 LIG1 0.0265 46 H 6.6160 15.4254 -8.7858 H 1 LIG1 0.0263 47 H 7.8997 14.2700 -8.5235 H 1 LIG1 0.0263 48 H 1.9051 13.0469 -2.3194 H 1 LIG1 0.0242 49 H 2.6629 11.5079 -1.9245 H 1 LIG1 0.0242 50 H 3.4702 12.6355 -3.0125 H 1 LIG1 0.0242 51 H 2.7250 4.6437 -0.8639 H 1 LIG1 0.0622 52 H -1.3784 5.6687 -1.7256 H 1 LIG1 0.0622 53 H 8.2404 15.4823 -10.6677 H 1 LIG1 0.0230 54 H 7.9667 13.7722 -10.9886 H 1 LIG1 0.0230 55 H 6.6708 14.9386 -11.2534 H 1 LIG1 0.0230 56 H 0.2082 7.3216 0.3094 H 1 LIG1 0.2102 57 H 2.1166 2.2520 -0.8154 H 1 LIG1 0.0637 58 H -1.9907 3.2906 -1.6759 H 1 LIG1 0.0637 59 H 0.5013 0.6158 -0.9826 H 1 LIG1 0.1733 60 H -1.2615 0.2926 -3.8576 H 1 LIG1 0.0482 61 H -3.0127 0.1896 -3.5684 H 1 LIG1 0.0482 62 H -2.1885 1.7602 -3.4697 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 26 1 5 2 56 1 6 2 15 1 7 5 7 1 8 5 8 1 9 5 14 1 10 6 25 1 11 6 59 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 10 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 19 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 16 18 1 39 16 44 1 40 16 45 1 41 17 20 ar 42 17 21 ar 43 18 22 1 44 18 46 1 45 18 47 1 46 19 48 1 47 19 49 1 48 19 50 1 49 20 23 ar 50 20 51 1 51 21 24 ar 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 26 60 1 61 26 61 1 62 26 62 1 @MOLECULE IBUTILIDE 62 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.3383 0.4696 -0.6805 S.O2 1 LIG1 0.0403 2 O -2.7357 5.8407 -4.9562 O.3 1 LIG1 -0.3872 3 O 0.0709 -0.0611 -2.0258 O.2 1 LIG1 -0.1555 4 O 0.2724 -0.4040 0.5002 O.2 1 LIG1 -0.1555 5 N -1.2951 11.0268 -4.6488 N.3 1 LIG1 -0.3026 6 N -0.8264 1.7248 -0.3962 N.pl3 1 LIG1 -0.2209 7 C -0.3654 12.0898 -4.2638 C.3 1 LIG1 -0.0011 8 C -0.7915 9.7399 -4.1662 C.3 1 LIG1 -0.0010 9 C -0.9994 13.4857 -4.4098 C.3 1 LIG1 -0.0402 10 C -1.8695 8.6418 -4.2246 C.3 1 LIG1 -0.0376 11 C -0.0670 14.6008 -3.9158 C.3 1 LIG1 -0.0519 12 C -1.3809 7.3167 -3.6169 C.3 1 LIG1 -0.0215 13 C -0.6923 15.9967 -4.0527 C.3 1 LIG1 -0.0530 14 C -1.5059 11.0053 -6.1004 C.3 1 LIG1 -0.0039 15 C -2.4496 6.2077 -3.6210 C.3 1 LIG1 0.0802 16 C 0.2405 17.1119 -3.5582 C.3 1 LIG1 -0.0533 17 C -2.0141 5.0143 -2.7840 C.ar 1 LIG1 -0.0190 18 C -0.3846 18.5077 -3.6950 C.3 1 LIG1 -0.0559 19 C -2.9906 11.2358 -6.4060 C.3 1 LIG1 -0.0524 20 C -2.5604 4.8146 -1.4992 C.ar 1 LIG1 -0.0543 21 C -1.0546 4.1032 -3.2754 C.ar 1 LIG1 -0.0543 22 C 0.5465 19.6206 -3.2013 C.3 1 LIG1 -0.0653 23 C -2.1558 3.7147 -0.7184 C.ar 1 LIG1 -0.0390 24 C -0.6504 3.0035 -2.4942 C.ar 1 LIG1 -0.0390 25 C -1.1991 2.8022 -1.2083 C.ar 1 LIG1 0.0477 26 C 1.9395 1.3738 -0.6711 C.3 1 LIG1 0.0736 27 H -0.0882 11.9607 -3.2167 H 1 LIG1 0.0426 28 H 0.5572 12.0151 -4.8418 H 1 LIG1 0.0426 29 H -0.4828 9.8458 -3.1253 H 1 LIG1 0.0426 30 H 0.0976 9.4458 -4.7264 H 1 LIG1 0.0426 31 H -1.2623 13.6809 -5.4494 H 1 LIG1 0.0278 32 H -1.9321 13.5191 -3.8451 H 1 LIG1 0.0278 33 H -2.1793 8.4688 -5.2550 H 1 LIG1 0.0278 34 H -2.7576 8.9789 -3.6884 H 1 LIG1 0.0278 35 H 0.1924 14.4206 -2.8718 H 1 LIG1 0.0266 36 H 0.8678 14.5653 -4.4768 H 1 LIG1 0.0266 37 H -1.0788 7.5073 -2.5861 H 1 LIG1 0.0294 38 H -0.4853 6.9741 -4.1373 H 1 LIG1 0.0294 39 H -0.9512 16.1772 -5.0968 H 1 LIG1 0.0265 40 H -1.6275 16.0314 -3.4924 H 1 LIG1 0.0265 41 H -0.9098 11.7682 -6.6024 H 1 LIG1 0.0424 42 H -1.1847 10.0588 -6.5370 H 1 LIG1 0.0424 43 H -3.3718 6.6044 -3.1940 H 1 LIG1 0.0643 44 H 0.4994 16.9317 -2.5140 H 1 LIG1 0.0265 45 H 1.1758 17.0774 -4.1184 H 1 LIG1 0.0265 46 H -0.6428 18.6926 -4.7383 H 1 LIG1 0.0263 47 H -1.3192 18.5469 -3.1343 H 1 LIG1 0.0263 48 H -3.1692 11.2244 -7.4811 H 1 LIG1 0.0242 49 H -3.6136 10.4611 -5.9583 H 1 LIG1 0.0242 50 H -3.3287 12.1994 -6.0240 H 1 LIG1 0.0242 51 H -3.2922 5.5048 -1.1053 H 1 LIG1 0.0622 52 H -0.6240 4.2459 -4.2559 H 1 LIG1 0.0622 53 H 0.0758 20.5978 -3.3110 H 1 LIG1 0.0230 54 H 0.7954 19.4877 -2.1481 H 1 LIG1 0.0230 55 H 1.4782 19.6348 -3.7675 H 1 LIG1 0.0230 56 H -3.4466 5.2180 -4.9488 H 1 LIG1 0.2102 57 H -2.5849 3.5762 0.2634 H 1 LIG1 0.0637 58 H 0.0820 2.3233 -2.9000 H 1 LIG1 0.0637 59 H -1.3101 1.6686 0.4880 H 1 LIG1 0.1733 60 H 2.0651 1.8791 0.2860 H 1 LIG1 0.0482 61 H 2.7532 0.6634 -0.8138 H 1 LIG1 0.0482 62 H 1.9586 2.1084 -1.4747 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 26 1 5 2 56 1 6 2 15 1 7 5 7 1 8 5 8 1 9 5 14 1 10 6 25 1 11 6 59 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 10 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 19 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 16 18 1 39 16 44 1 40 16 45 1 41 17 20 ar 42 17 21 ar 43 18 22 1 44 18 46 1 45 18 47 1 46 19 48 1 47 19 49 1 48 19 50 1 49 20 23 ar 50 20 51 1 51 21 24 ar 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 26 60 1 61 26 61 1 62 26 62 1 @MOLECULE IBUTILIDE 62 62 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0872 2.5138 0.9378 S.O2 1 LIG1 0.0403 2 O -1.2612 5.9372 -5.9582 O.3 1 LIG1 -0.3872 3 O 1.4696 2.6754 0.4626 O.2 1 LIG1 -0.1555 4 O -0.3345 1.2828 1.6224 O.2 1 LIG1 -0.1555 5 N -1.1836 10.8797 -6.1346 N.3 1 LIG1 -0.3026 6 N -0.9404 2.6471 -0.4548 N.pl3 1 LIG1 -0.2209 7 C -0.3773 11.9797 -5.5986 C.3 1 LIG1 -0.0011 8 C -1.0476 9.6968 -5.2805 C.3 1 LIG1 -0.0010 9 C -1.1103 12.7117 -4.4595 C.3 1 LIG1 -0.0402 10 C -2.2477 8.7438 -5.4475 C.3 1 LIG1 -0.0376 11 C -0.3161 13.9194 -3.9420 C.3 1 LIG1 -0.0519 12 C -2.2333 7.5607 -4.4615 C.3 1 LIG1 -0.0215 13 C -1.0424 14.6633 -2.8118 C.3 1 LIG1 -0.0530 14 C -0.7535 10.5612 -7.4987 C.3 1 LIG1 -0.0039 15 C -1.0985 6.5418 -4.6904 C.3 1 LIG1 0.0802 16 C -0.2479 15.8717 -2.2952 C.3 1 LIG1 -0.0533 17 C -1.0478 5.5123 -3.5714 C.ar 1 LIG1 -0.0190 18 C -0.9742 16.6159 -1.1655 C.3 1 LIG1 -0.0559 19 C -1.3526 11.5413 -8.5196 C.3 1 LIG1 -0.0524 20 C -1.9783 4.4521 -3.5258 C.ar 1 LIG1 -0.0543 21 C -0.0718 5.6173 -2.5584 C.ar 1 LIG1 -0.0543 22 C -0.1813 17.8220 -0.6501 C.3 1 LIG1 -0.0653 23 C -1.9281 3.5068 -2.4834 C.ar 1 LIG1 -0.0390 24 C -0.0222 4.6716 -1.5160 C.ar 1 LIG1 -0.0390 25 C -0.9516 3.6088 -1.4717 C.ar 1 LIG1 0.0477 26 C -0.3981 3.9654 1.9569 C.3 1 LIG1 0.0736 27 H 0.5964 11.6130 -5.2694 H 1 LIG1 0.0426 28 H -0.1756 12.7128 -6.3787 H 1 LIG1 0.0426 29 H -1.0083 9.9912 -4.2326 H 1 LIG1 0.0426 30 H -0.1029 9.1931 -5.4890 H 1 LIG1 0.0426 31 H -2.0842 13.0486 -4.8174 H 1 LIG1 0.0278 32 H -1.3070 12.0369 -3.6271 H 1 LIG1 0.0278 33 H -2.3138 8.3644 -6.4665 H 1 LIG1 0.0278 34 H -3.1648 9.3111 -5.2834 H 1 LIG1 0.0278 35 H 0.6600 13.5853 -3.5880 H 1 LIG1 0.0266 36 H -0.1264 14.6086 -4.7659 H 1 LIG1 0.0266 37 H -3.1937 7.0456 -4.5106 H 1 LIG1 0.0294 38 H -2.1612 7.9575 -3.4479 H 1 LIG1 0.0294 39 H -2.0189 14.9962 -3.1660 H 1 LIG1 0.0265 40 H -1.2316 13.9747 -1.9873 H 1 LIG1 0.0265 41 H 0.3357 10.5457 -7.5632 H 1 LIG1 0.0424 42 H -1.0871 9.5626 -7.7780 H 1 LIG1 0.0424 43 H -0.1409 7.0623 -4.7073 H 1 LIG1 0.0643 44 H 0.7286 15.5391 -1.9406 H 1 LIG1 0.0265 45 H -0.0586 16.5605 -3.1195 H 1 LIG1 0.0265 46 H -1.9504 16.9521 -1.5168 H 1 LIG1 0.0263 47 H -1.1633 15.9310 -0.3381 H 1 LIG1 0.0263 48 H -1.0872 11.2432 -9.5339 H 1 LIG1 0.0242 49 H -2.4411 11.5549 -8.4561 H 1 LIG1 0.0242 50 H -0.9967 12.5614 -8.3802 H 1 LIG1 0.0242 51 H -2.7358 4.3615 -4.2908 H 1 LIG1 0.0622 52 H 0.6452 6.4251 -2.5755 H 1 LIG1 0.0622 53 H -0.7215 18.3290 0.1497 H 1 LIG1 0.0230 54 H 0.7880 17.5166 -0.2551 H 1 LIG1 0.0230 55 H -0.0066 18.5475 -1.4451 H 1 LIG1 0.0230 56 H -0.5217 5.3702 -6.1157 H 1 LIG1 0.2102 57 H -2.6477 2.7013 -2.4645 H 1 LIG1 0.0637 58 H 0.7387 4.7776 -0.7586 H 1 LIG1 0.0637 59 H -1.6334 1.9190 -0.5476 H 1 LIG1 0.1733 60 H -1.4609 3.9061 2.1897 H 1 LIG1 0.0482 61 H 0.1751 3.9607 2.8835 H 1 LIG1 0.0482 62 H -0.1964 4.8874 1.4140 H 1 LIG1 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 26 1 5 2 56 1 6 2 15 1 7 5 7 1 8 5 8 1 9 5 14 1 10 6 25 1 11 6 59 1 12 7 9 1 13 7 27 1 14 7 28 1 15 8 10 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 12 1 22 10 33 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 19 1 34 14 41 1 35 14 42 1 36 15 17 1 37 15 43 1 38 16 18 1 39 16 44 1 40 16 45 1 41 17 20 ar 42 17 21 ar 43 18 22 1 44 18 46 1 45 18 47 1 46 19 48 1 47 19 49 1 48 19 50 1 49 20 23 ar 50 20 51 1 51 21 24 ar 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 56 23 25 ar 57 23 57 1 58 24 25 ar 59 24 58 1 60 26 60 1 61 26 61 1 62 26 62 1 @MOLECULE ROPIVACAINE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -2.6298 0.6010 -1.0666 O.2 1 LIG1 -0.2737 2 N 0.2618 1.1106 -1.7184 N.3 1 LIG1 -0.2915 3 N -1.8916 -1.4649 -0.4869 N.am 1 LIG1 -0.2837 4 C -0.2935 0.3968 -0.5229 C.3 1 LIG1 0.0875 5 C -0.2897 1.3112 0.7239 C.3 1 LIG1 -0.0288 6 C 1.6326 1.5642 -1.4309 C.3 1 LIG1 -0.0004 7 C 1.1150 1.8349 1.0262 C.3 1 LIG1 -0.0500 8 C 1.6687 2.5171 -0.2245 C.3 1 LIG1 -0.0401 9 C 0.2382 0.2938 -2.9449 C.3 1 LIG1 -0.0006 10 C -1.7211 -0.1512 -0.7119 C.2 1 LIG1 0.2345 11 C 0.4927 1.1168 -4.2233 C.3 1 LIG1 -0.0430 12 C 0.2131 0.3111 -5.4975 C.3 1 LIG1 -0.0641 13 C -3.1362 -2.1434 -0.5296 C.ar 1 LIG1 0.0393 14 C -3.7019 -2.6106 0.6829 C.ar 1 LIG1 -0.0290 15 C -3.7906 -2.4058 -1.7629 C.ar 1 LIG1 -0.0290 16 C -4.9309 -3.3017 0.6618 C.ar 1 LIG1 -0.0571 17 C -5.0213 -3.0950 -1.7636 C.ar 1 LIG1 -0.0571 18 C -3.0109 -2.3666 2.0141 C.3 1 LIG1 -0.0379 19 C -3.1915 -1.9815 -3.0942 C.3 1 LIG1 -0.0379 20 C -5.5914 -3.5384 -0.5568 C.ar 1 LIG1 -0.0611 21 H 0.3573 -0.4552 -0.3137 H 1 LIG1 0.0559 22 H -0.9625 2.1567 0.5695 H 1 LIG1 0.0285 23 H -0.6679 0.7719 1.5939 H 1 LIG1 0.0285 24 H 2.2844 0.7071 -1.2523 H 1 LIG1 0.0427 25 H 2.0513 2.1041 -2.2779 H 1 LIG1 0.0427 26 H 1.0896 2.5338 1.8627 H 1 LIG1 0.0266 27 H 1.7654 1.0105 1.3209 H 1 LIG1 0.0266 28 H 2.6918 2.8473 -0.0426 H 1 LIG1 0.0278 29 H 1.0886 3.4140 -0.4461 H 1 LIG1 0.0278 30 H 0.9500 -0.5297 -2.8671 H 1 LIG1 0.0427 31 H -0.7383 -0.1652 -3.0829 H 1 LIG1 0.0427 32 H -0.1406 2.0049 -4.2196 H 1 LIG1 0.0275 33 H 1.5232 1.4667 -4.2663 H 1 LIG1 0.0275 34 H -1.1073 -1.9780 -0.1125 H 1 LIG1 0.1549 35 H 0.4042 0.9122 -6.3866 H 1 LIG1 0.0230 36 H 0.8483 -0.5735 -5.5508 H 1 LIG1 0.0230 37 H -0.8257 -0.0182 -5.5370 H 1 LIG1 0.0230 38 H -5.3743 -3.6536 1.5817 H 1 LIG1 0.0621 39 H -5.5322 -3.2945 -2.6942 H 1 LIG1 0.0621 40 H -3.5874 -2.7758 2.8442 H 1 LIG1 0.0278 41 H -2.0269 -2.8359 2.0245 H 1 LIG1 0.0278 42 H -2.8860 -1.2972 2.1873 H 1 LIG1 0.0278 43 H -2.1302 -2.2269 -3.1377 H 1 LIG1 0.0278 44 H -3.6804 -2.4882 -3.9266 H 1 LIG1 0.0278 45 H -3.3076 -0.9078 -3.2409 H 1 LIG1 0.0278 46 H -6.5328 -4.0676 -0.5668 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 am 6 3 13 1 7 3 34 1 8 4 5 1 9 4 10 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 35 1 29 12 36 1 30 12 37 1 31 13 14 ar 32 13 15 ar 33 14 16 ar 34 14 18 1 35 15 17 ar 36 15 19 1 37 16 20 ar 38 16 38 1 39 17 20 ar 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 @MOLECULE ROPIVACAINE 46 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6253 -1.8189 -0.8607 O.2 1 LIG1 -0.2737 2 N 0.4750 0.8538 -1.6932 N.3 1 LIG1 -0.2915 3 N -2.5561 -0.6660 -0.5579 N.am 1 LIG1 -0.2837 4 C -0.4297 0.5585 -0.5351 C.3 1 LIG1 0.0875 5 C 0.3598 0.5216 0.7939 C.3 1 LIG1 -0.0288 6 C 1.1534 2.1421 -1.4748 C.3 1 LIG1 -0.0004 7 C 1.1119 1.8318 1.0314 C.3 1 LIG1 -0.0500 8 C 1.9900 2.1259 -0.1846 C.3 1 LIG1 -0.0401 9 C -0.2245 0.8557 -2.9904 C.3 1 LIG1 -0.0006 10 C -1.2196 -0.7585 -0.6608 C.2 1 LIG1 0.2345 11 C 0.7371 0.8293 -4.1950 C.3 1 LIG1 -0.0430 12 C 0.0042 0.5738 -5.5172 C.3 1 LIG1 -0.0641 13 C -3.4514 -1.7658 -0.5670 C.ar 1 LIG1 0.0393 14 C -4.1185 -2.1139 0.6339 C.ar 1 LIG1 -0.0290 15 C -3.7269 -2.4819 -1.7626 C.ar 1 LIG1 -0.0290 16 C -5.0250 -3.1940 0.6436 C.ar 1 LIG1 -0.0571 17 C -4.6336 -3.5620 -1.7322 C.ar 1 LIG1 -0.0571 18 C -3.8625 -1.3489 1.9217 C.3 1 LIG1 -0.0379 19 C -3.0853 -2.1051 -3.0883 C.3 1 LIG1 -0.0379 20 C -5.2777 -3.9194 -0.5342 C.ar 1 LIG1 -0.0611 21 H -1.1580 1.3698 -0.4680 H 1 LIG1 0.0559 22 H -0.3131 0.3355 1.6326 H 1 LIG1 0.0285 23 H 1.0730 -0.3047 0.7823 H 1 LIG1 0.0285 24 H 1.8327 2.3699 -2.2939 H 1 LIG1 0.0427 25 H 0.4229 2.9523 -1.4386 H 1 LIG1 0.0427 26 H 0.4032 2.6464 1.1860 H 1 LIG1 0.0266 27 H 1.7198 1.7644 1.9340 H 1 LIG1 0.0266 28 H 2.7767 1.3743 -0.2652 H 1 LIG1 0.0278 29 H 2.4910 3.0855 -0.0548 H 1 LIG1 0.0278 30 H -0.8461 -0.0311 -3.0937 H 1 LIG1 0.0427 31 H -0.9025 1.7083 -3.0555 H 1 LIG1 0.0427 32 H 1.2774 1.7704 -4.2866 H 1 LIG1 0.0275 33 H 1.4863 0.0500 -4.0489 H 1 LIG1 0.0275 34 H -2.9417 0.2314 -0.3037 H 1 LIG1 0.1549 35 H 0.7038 0.5641 -6.3532 H 1 LIG1 0.0230 36 H -0.5106 -0.3874 -5.5046 H 1 LIG1 0.0230 37 H -0.7369 1.3493 -5.7122 H 1 LIG1 0.0230 38 H -5.5314 -3.4726 1.5562 H 1 LIG1 0.0621 39 H -4.8461 -4.1189 -2.6331 H 1 LIG1 0.0621 40 H -4.4427 -1.7561 2.7501 H 1 LIG1 0.0278 41 H -2.8075 -1.4025 2.1924 H 1 LIG1 0.0278 42 H -4.1363 -0.3003 1.8029 H 1 LIG1 0.0278 43 H -3.1212 -1.0268 -3.2440 H 1 LIG1 0.0278 44 H -2.0444 -2.4269 -3.1146 H 1 LIG1 0.0278 45 H -3.6025 -2.5754 -3.9250 H 1 LIG1 0.0278 46 H -5.9725 -4.7462 -0.5206 H 1 LIG1 0.0618 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 am 6 3 13 1 7 3 34 1 8 4 5 1 9 4 10 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 35 1 29 12 36 1 30 12 37 1 31 13 14 ar 32 13 15 ar 33 14 16 ar 34 14 18 1 35 15 17 ar 36 15 19 1 37 16 20 ar 38 16 38 1 39 17 20 ar 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 @MOLECULE PRAMIPEXOLE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.0168 1.9135 0.2823 S.2 1 LIG1 -0.0573 2 N -1.4368 -3.2166 0.3206 N.3 1 LIG1 -0.3129 3 N 2.3994 0.9234 -0.0984 N.ar 1 LIG1 -0.2298 4 N 2.3668 3.3228 0.0418 N.pl3 1 LIG1 -0.3375 5 C -0.3974 -2.2165 0.5325 C.3 1 LIG1 0.0125 6 C 0.8235 -2.5609 -0.3546 C.3 1 LIG1 -0.0318 7 C -0.9153 -0.7847 0.2452 C.3 1 LIG1 -0.0041 8 C 2.0012 -1.5805 -0.1553 C.3 1 LIG1 -0.0081 9 C 0.2123 0.1875 0.1482 C.ar 1 LIG1 0.0157 10 C 1.5231 -0.1634 -0.0441 C.ar 1 LIG1 0.0538 11 C -2.4444 -3.2019 1.3709 C.3 1 LIG1 -0.0041 12 C -3.4536 -4.3312 1.1269 C.3 1 LIG1 -0.0433 13 C 1.7545 2.0820 0.0537 C.ar 1 LIG1 0.1560 14 C -4.5444 -4.3789 2.2018 C.3 1 LIG1 -0.0641 15 H -0.0649 -2.2724 1.5704 H 1 LIG1 0.0464 16 H 1.1616 -3.5823 -0.1746 H 1 LIG1 0.0284 17 H 0.5129 -2.5226 -1.3999 H 1 LIG1 0.0284 18 H -1.4706 -0.7692 -0.6935 H 1 LIG1 0.0334 19 H -1.6075 -0.4633 1.0235 H 1 LIG1 0.0334 20 H 2.5366 -1.8493 0.7557 H 1 LIG1 0.0329 21 H 2.7154 -1.6867 -0.9723 H 1 LIG1 0.0329 22 H -1.8682 -3.0871 -0.5836 H 1 LIG1 0.1222 23 H -1.9656 -3.3329 2.3422 H 1 LIG1 0.0424 24 H -2.9622 -2.2429 1.3854 H 1 LIG1 0.0424 25 H -3.9206 -4.2051 0.1492 H 1 LIG1 0.0275 26 H -2.9344 -5.2903 1.1013 H 1 LIG1 0.0275 27 H -5.2473 -5.1889 2.0063 H 1 LIG1 0.0230 28 H -4.1154 -4.5421 3.1908 H 1 LIG1 0.0230 29 H -5.1100 -3.4471 2.2305 H 1 LIG1 0.0230 30 H 3.3640 3.4131 -0.0877 H 1 LIG1 0.1442 31 H 1.8378 4.1744 0.1613 H 1 LIG1 0.1442 @BOND 1 1 9 ar 2 1 13 ar 3 2 11 1 4 2 22 1 5 2 5 1 6 3 10 ar 7 3 13 ar 8 4 13 1 9 4 30 1 10 4 31 1 11 5 6 1 12 5 7 1 13 5 15 1 14 6 8 1 15 6 16 1 16 6 17 1 17 7 9 1 18 7 18 1 19 7 19 1 20 8 10 1 21 8 20 1 22 8 21 1 23 9 10 ar 24 11 12 1 25 11 23 1 26 11 24 1 27 12 14 1 28 12 25 1 29 12 26 1 30 14 27 1 31 14 28 1 32 14 29 1 @MOLECULE PRAMIPEXOLE 31 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 0.2532 1.8539 0.9209 S.2 1 LIG1 -0.0573 2 N -1.1901 -3.2792 0.9712 N.3 1 LIG1 -0.3129 3 N 2.2235 0.9741 -0.5442 N.ar 1 LIG1 -0.2298 4 N 2.2613 3.3544 -0.2116 N.pl3 1 LIG1 -0.3375 5 C -0.4884 -2.1909 0.3004 C.3 1 LIG1 0.0125 6 C 0.9888 -2.6000 0.0827 C.3 1 LIG1 -0.0318 7 C -0.5940 -0.8667 1.0981 C.3 1 LIG1 -0.0041 8 C 1.8018 -1.5233 -0.6708 C.3 1 LIG1 -0.0081 9 C 0.3767 0.1474 0.5923 C.ar 1 LIG1 0.0157 10 C 1.4619 -0.1432 -0.1925 C.ar 1 LIG1 0.0538 11 C -2.6359 -3.1404 0.8731 C.3 1 LIG1 -0.0041 12 C -3.3108 -4.3569 1.5196 C.3 1 LIG1 -0.0433 13 C 1.7153 2.0961 -0.0299 C.ar 1 LIG1 0.1560 14 C -4.8394 -4.2786 1.4516 C.3 1 LIG1 -0.0641 15 H -0.9284 -2.0464 -0.6877 H 1 LIG1 0.0464 16 H 1.4485 -2.7618 1.0591 H 1 LIG1 0.0284 17 H 1.0589 -3.5500 -0.4484 H 1 LIG1 0.0284 18 H -1.6047 -0.4628 1.0414 H 1 LIG1 0.0334 19 H -0.3892 -1.0506 2.1535 H 1 LIG1 0.0334 20 H 2.8688 -1.7201 -0.5625 H 1 LIG1 0.0329 21 H 1.5844 -1.5952 -1.7368 H 1 LIG1 0.0329 22 H -0.9188 -4.1566 0.5504 H 1 LIG1 0.1222 23 H -2.9642 -2.2291 1.3729 H 1 LIG1 0.0424 24 H -2.9294 -3.0660 -0.1749 H 1 LIG1 0.0424 25 H -2.9775 -5.2710 1.0263 H 1 LIG1 0.0275 26 H -3.0029 -4.4376 2.5630 H 1 LIG1 0.0275 27 H -5.2944 -5.1529 1.9175 H 1 LIG1 0.0230 28 H -5.2116 -3.3942 1.9694 H 1 LIG1 0.0230 29 H -5.1859 -4.2338 0.4187 H 1 LIG1 0.0230 30 H 3.1024 3.4866 -0.7542 H 1 LIG1 0.1442 31 H 1.8453 4.1758 0.2026 H 1 LIG1 0.1442 @BOND 1 1 9 ar 2 1 13 ar 3 2 11 1 4 2 22 1 5 2 5 1 6 3 10 ar 7 3 13 ar 8 4 13 1 9 4 30 1 10 4 31 1 11 5 6 1 12 5 7 1 13 5 15 1 14 6 8 1 15 6 16 1 16 6 17 1 17 7 9 1 18 7 18 1 19 7 19 1 20 8 10 1 21 8 20 1 22 8 21 1 23 9 10 ar 24 11 12 1 25 11 23 1 26 11 24 1 27 12 14 1 28 12 25 1 29 12 26 1 30 14 27 1 31 14 28 1 32 14 29 1 @MOLECULE CITALOPRAM 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.3670 -2.0877 2.9233 F 1 LIG1 -0.2055 2 O 0.1109 2.0070 1.0927 O.3 1 LIG1 -0.3595 3 N -1.7506 -0.7571 -4.1115 N.3 1 LIG1 -0.3083 4 N 6.3954 -1.2745 2.1770 N.1 1 LIG1 -0.1909 5 C -0.0074 0.7066 0.4766 C.3 1 LIG1 0.1201 6 C -0.2932 1.0125 -1.0162 C.3 1 LIG1 -0.0142 7 C 1.3652 0.0879 0.6995 C.ar 1 LIG1 -0.0060 8 C 2.0673 0.8645 1.5994 C.ar 1 LIG1 -0.0144 9 C -0.8598 -0.1410 -1.8672 C.3 1 LIG1 -0.0370 10 C -1.1532 -0.0681 1.1462 C.ar 1 LIG1 -0.0113 11 C 1.2198 2.0277 1.9991 C.3 1 LIG1 0.0747 12 C -1.0729 0.2783 -3.3327 C.3 1 LIG1 -0.0016 13 C 1.9547 -1.0615 0.1347 C.ar 1 LIG1 -0.0540 14 C 3.3715 0.5464 2.0134 C.ar 1 LIG1 -0.0386 15 C -1.1540 -1.4806 1.2448 C.ar 1 LIG1 -0.0528 16 C -2.2698 0.6441 1.6430 C.ar 1 LIG1 -0.0528 17 C 3.2671 -1.4061 0.5301 C.ar 1 LIG1 -0.0440 18 C 3.9732 -0.6098 1.4663 C.ar 1 LIG1 0.0521 19 C -2.2329 -2.1584 1.8449 C.ar 1 LIG1 -0.0261 20 C -3.3488 -0.0327 2.2435 C.ar 1 LIG1 -0.0261 21 C -3.3299 -1.4352 2.3470 C.ar 1 LIG1 0.1234 22 C -2.1747 -0.1926 -5.3860 C.3 1 LIG1 -0.0131 23 C -0.8679 -1.8870 -4.3808 C.3 1 LIG1 -0.0131 24 C 5.3218 -0.9799 1.8620 C.1 1 LIG1 0.0992 25 H -1.0391 1.8079 -1.0525 H 1 LIG1 0.0300 26 H 0.5997 1.4305 -1.4833 H 1 LIG1 0.0300 27 H -0.1886 -0.9939 -1.8212 H 1 LIG1 0.0279 28 H -1.8132 -0.4721 -1.4542 H 1 LIG1 0.0279 29 H 1.7657 2.9684 1.9257 H 1 LIG1 0.0610 30 H 0.8718 1.8971 3.0242 H 1 LIG1 0.0610 31 H -1.6911 1.1773 -3.3399 H 1 LIG1 0.0426 32 H -0.1243 0.5475 -3.8001 H 1 LIG1 0.0426 33 H 1.4297 -1.6795 -0.5756 H 1 LIG1 0.0622 34 H 3.8939 1.1729 2.7222 H 1 LIG1 0.0634 35 H -0.3372 -2.0682 0.8595 H 1 LIG1 0.0622 36 H -2.3085 1.7206 1.5641 H 1 LIG1 0.0622 37 H 3.7300 -2.2879 0.1103 H 1 LIG1 0.0630 38 H -2.2203 -3.2359 1.9165 H 1 LIG1 0.0646 39 H -4.1929 0.5248 2.6217 H 1 LIG1 0.0646 40 H -2.6957 -0.9416 -5.9837 H 1 LIG1 0.0391 41 H -2.8639 0.6379 -5.2288 H 1 LIG1 0.0391 42 H -1.3241 0.1738 -5.9628 H 1 LIG1 0.0391 43 H -1.3733 -2.6238 -5.0062 H 1 LIG1 0.0391 44 H 0.0394 -1.5698 -4.8969 H 1 LIG1 0.0391 45 H -0.5796 -2.3948 -3.4612 H 1 LIG1 0.0391 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 6 25 1 13 6 26 1 14 7 8 ar 15 7 13 ar 16 8 11 1 17 8 14 ar 18 9 12 1 19 9 27 1 20 9 28 1 21 10 15 ar 22 10 16 ar 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 17 ar 28 13 33 1 29 14 18 ar 30 14 34 1 31 15 19 ar 32 15 35 1 33 16 20 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 24 1 38 19 21 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE CITALOPRAM 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -4.5031 -0.5891 3.2258 F 1 LIG1 -0.2055 2 O 0.7271 -2.6488 0.2988 O.3 1 LIG1 -0.3595 3 N -1.7667 1.2592 -3.8163 N.3 1 LIG1 -0.3083 4 N 6.0852 1.5546 2.5497 N.1 1 LIG1 -0.1909 5 C 0.2655 -1.2910 0.1325 C.3 1 LIG1 0.1201 6 C -0.0194 -1.1655 -1.3864 C.3 1 LIG1 -0.0142 7 C 1.4583 -0.4583 0.5798 C.ar 1 LIG1 -0.0060 8 C 2.3764 -1.2838 1.1974 C.ar 1 LIG1 -0.0144 9 C -0.8809 0.0304 -1.8378 C.3 1 LIG1 -0.0370 10 C -0.9954 -1.0780 0.9848 C.ar 1 LIG1 -0.0113 11 C 1.8585 -2.6846 1.1767 C.3 1 LIG1 0.0747 12 C -1.0825 0.0489 -3.3635 C.3 1 LIG1 -0.0016 13 C 1.7199 0.9193 0.4341 C.ar 1 LIG1 -0.0540 14 C 3.5863 -0.8039 1.7259 C.ar 1 LIG1 -0.0386 15 C -1.3293 0.1812 1.5397 C.ar 1 LIG1 -0.0528 16 C -1.8816 -2.1617 1.1877 C.ar 1 LIG1 -0.0528 17 C 2.9303 1.4315 0.9538 C.ar 1 LIG1 -0.0440 18 C 3.8593 0.5773 1.5991 C.ar 1 LIG1 0.0521 19 C -2.5067 0.3439 2.2953 C.ar 1 LIG1 -0.0261 20 C -3.0587 -2.0000 1.9433 C.ar 1 LIG1 -0.0261 21 C -3.3711 -0.7467 2.5000 C.ar 1 LIG1 0.1234 22 C -1.6701 1.3454 -5.2675 C.3 1 LIG1 -0.0131 23 C -3.1788 1.2434 -3.4501 C.3 1 LIG1 -0.0131 24 C 5.0986 1.1214 2.1283 C.1 1 LIG1 0.0992 25 H 0.9208 -1.1909 -1.9391 H 1 LIG1 0.0300 26 H -0.5618 -2.0605 -1.6952 H 1 LIG1 0.0300 27 H -1.8485 -0.0147 -1.3399 H 1 LIG1 0.0279 28 H -0.4170 0.9659 -1.5337 H 1 LIG1 0.0279 29 H 1.5486 -2.9795 2.1797 H 1 LIG1 0.0610 30 H 2.6099 -3.3869 0.8155 H 1 LIG1 0.0610 31 H -0.0990 0.0110 -3.8343 H 1 LIG1 0.0426 32 H -1.6217 -0.8406 -3.6937 H 1 LIG1 0.0426 33 H 1.0215 1.5825 -0.0504 H 1 LIG1 0.0622 34 H 4.2834 -1.4752 2.2067 H 1 LIG1 0.0634 35 H -0.6983 1.0420 1.3927 H 1 LIG1 0.0622 36 H -1.6652 -3.1297 0.7601 H 1 LIG1 0.0622 37 H 3.1420 2.4866 0.8549 H 1 LIG1 0.0630 38 H -2.7488 1.3089 2.7155 H 1 LIG1 0.0646 39 H -3.7239 -2.8376 2.0929 H 1 LIG1 0.0646 40 H -2.1622 2.2477 -5.6325 H 1 LIG1 0.0391 41 H -0.6268 1.3915 -5.5818 H 1 LIG1 0.0391 42 H -2.1345 0.4839 -5.7500 H 1 LIG1 0.0391 43 H -3.6833 2.1274 -3.8420 H 1 LIG1 0.0391 44 H -3.6837 0.3614 -3.8468 H 1 LIG1 0.0391 45 H -3.3097 1.2560 -2.3686 H 1 LIG1 0.0391 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 6 25 1 13 6 26 1 14 7 8 ar 15 7 13 ar 16 8 11 1 17 8 14 ar 18 9 12 1 19 9 27 1 20 9 28 1 21 10 15 ar 22 10 16 ar 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 17 ar 28 13 33 1 29 14 18 ar 30 14 34 1 31 15 19 ar 32 15 35 1 33 16 20 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 24 1 38 19 21 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE ESCITALOPRAM 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 0.0713 -1.9129 -5.4667 F 1 LIG1 -0.2055 2 O 0.7835 1.9384 -0.4842 O.3 1 LIG1 -0.3595 3 N -4.1644 -1.4697 1.0419 N.3 1 LIG1 -0.3083 4 N 5.5492 -1.2244 3.8436 N.1 1 LIG1 -0.1909 5 C 0.3285 0.5785 -0.3162 C.3 1 LIG1 0.1201 6 C -1.0796 0.7201 0.3171 C.3 1 LIG1 -0.0142 7 C 1.3496 -0.0165 0.6428 C.ar 1 LIG1 -0.0060 8 C 2.4154 0.8530 0.7606 C.ar 1 LIG1 -0.0144 9 C -1.9916 -0.5219 0.2740 C.3 1 LIG1 -0.0370 10 C 0.2874 -0.1136 -1.6877 C.ar 1 LIG1 -0.0113 11 C 2.1540 2.0564 -0.0846 C.3 1 LIG1 0.0747 12 C -3.3531 -0.2575 0.9413 C.3 1 LIG1 -0.0016 13 C 1.3282 -1.2241 1.3700 C.ar 1 LIG1 -0.0540 14 C 3.5263 0.5781 1.5753 C.ar 1 LIG1 -0.0386 15 C 0.4980 -1.5056 -1.8388 C.ar 1 LIG1 -0.0528 16 C -0.0162 0.6522 -2.8375 C.ar 1 LIG1 -0.0528 17 C 2.4310 -1.5273 2.2003 C.ar 1 LIG1 -0.0440 18 C 3.5268 -0.6342 2.3024 C.ar 1 LIG1 0.0521 19 C 0.4283 -2.1090 -3.1095 C.ar 1 LIG1 -0.0261 20 C -0.0857 0.0498 -4.1084 C.ar 1 LIG1 -0.0261 21 C 0.1389 -1.3318 -4.2456 C.ar 1 LIG1 0.1234 22 C -5.2956 -1.2131 1.9236 C.3 1 LIG1 -0.0131 23 C -4.6804 -1.8769 -0.2606 C.3 1 LIG1 -0.0131 24 C 4.6528 -0.9628 3.1605 C.1 1 LIG1 0.0992 25 H -0.9866 1.0921 1.3384 H 1 LIG1 0.0300 26 H -1.6098 1.5017 -0.2293 H 1 LIG1 0.0300 27 H -2.1425 -0.8220 -0.7621 H 1 LIG1 0.0279 28 H -1.5121 -1.3598 0.7748 H 1 LIG1 0.0279 29 H 2.8046 2.0426 -0.9595 H 1 LIG1 0.0610 30 H 2.3206 2.9811 0.4681 H 1 LIG1 0.0610 31 H -3.1677 0.1192 1.9484 H 1 LIG1 0.0426 32 H -3.8991 0.5243 0.4107 H 1 LIG1 0.0426 33 H 0.5041 -1.9155 1.2997 H 1 LIG1 0.0622 34 H 4.3470 1.2778 1.6441 H 1 LIG1 0.0634 35 H 0.7087 -2.1346 -0.9899 H 1 LIG1 0.0622 36 H -0.2022 1.7127 -2.7522 H 1 LIG1 0.0622 37 H 2.4315 -2.4523 2.7593 H 1 LIG1 0.0630 38 H 0.5935 -3.1714 -3.2119 H 1 LIG1 0.0646 39 H -0.3150 0.6480 -4.9779 H 1 LIG1 0.0646 40 H -5.9124 -2.1065 2.0273 H 1 LIG1 0.0391 41 H -4.9514 -0.9354 2.9205 H 1 LIG1 0.0391 42 H -5.9237 -0.4065 1.5421 H 1 LIG1 0.0391 43 H -5.3256 -2.7502 -0.1580 H 1 LIG1 0.0391 44 H -5.2611 -1.0794 -0.7264 H 1 LIG1 0.0391 45 H -3.8744 -2.1550 -0.9387 H 1 LIG1 0.0391 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 6 25 1 13 6 26 1 14 7 8 ar 15 7 13 ar 16 8 11 1 17 8 14 ar 18 9 12 1 19 9 27 1 20 9 28 1 21 10 15 ar 22 10 16 ar 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 17 ar 28 13 33 1 29 14 18 ar 30 14 34 1 31 15 19 ar 32 15 35 1 33 16 20 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 24 1 38 19 21 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE ESCITALOPRAM 45 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -0.0930 -0.3707 -5.6815 F 1 LIG1 -0.2055 2 O 0.9238 -2.7790 0.0921 O.3 1 LIG1 -0.3595 3 N -4.3211 0.4483 0.6080 N.3 1 LIG1 -0.3083 4 N 5.5442 1.6497 3.3289 N.1 1 LIG1 -0.1909 5 C 0.3864 -1.4497 -0.0773 C.3 1 LIG1 0.1201 6 C -1.0009 -1.5043 0.6127 C.3 1 LIG1 -0.0142 7 C 1.3818 -0.5724 0.6683 C.ar 1 LIG1 -0.0060 8 C 2.5027 -1.3202 0.9690 C.ar 1 LIG1 -0.0144 9 C -1.9937 -0.3761 0.2704 C.3 1 LIG1 -0.0370 10 C 0.2830 -1.1333 -1.5776 C.ar 1 LIG1 -0.0113 11 C 2.3054 -2.7121 0.4641 C.3 1 LIG1 0.0747 12 C -3.3193 -0.5261 1.0380 C.3 1 LIG1 -0.0016 13 C 1.2944 0.7769 1.0677 C.ar 1 LIG1 -0.0540 14 C 3.6061 -0.7837 1.6531 C.ar 1 LIG1 -0.0386 15 C 0.3977 0.1849 -2.0815 C.ar 1 LIG1 -0.0528 16 C 0.0193 -2.1836 -2.4877 C.ar 1 LIG1 -0.0528 17 C 2.3882 1.3443 1.7599 C.ar 1 LIG1 -0.0440 18 C 3.5403 0.5714 2.0501 C.ar 1 LIG1 0.0521 19 C 0.2743 0.4400 -3.4612 C.ar 1 LIG1 -0.0261 20 C -0.1038 -1.9295 -3.8672 C.ar 1 LIG1 -0.0261 21 C 0.0260 -0.6169 -4.3554 C.ar 1 LIG1 0.1234 22 C -5.6178 0.0699 1.1540 C.3 1 LIG1 -0.0131 23 C -3.9981 1.7904 1.0796 C.3 1 LIG1 -0.0131 24 C 4.6560 1.1718 2.7621 C.1 1 LIG1 0.0992 25 H -1.4842 -2.4336 0.3073 H 1 LIG1 0.0300 26 H -0.8713 -1.5861 1.6928 H 1 LIG1 0.0300 27 H -1.5445 0.5872 0.4943 H 1 LIG1 0.0279 28 H -2.2048 -0.3805 -0.7994 H 1 LIG1 0.0279 29 H 2.5402 -3.4547 1.2268 H 1 LIG1 0.0610 30 H 2.9393 -2.8832 -0.4065 H 1 LIG1 0.0610 31 H -3.7073 -1.5282 0.8489 H 1 LIG1 0.0426 32 H -3.1538 -0.4531 2.1142 H 1 LIG1 0.0426 33 H 0.4268 1.3790 0.8513 H 1 LIG1 0.0622 34 H 4.4707 -1.3943 1.8709 H 1 LIG1 0.0634 35 H 0.5745 1.0208 -1.4251 H 1 LIG1 0.0622 36 H -0.0940 -3.1971 -2.1320 H 1 LIG1 0.0622 37 H 2.3382 2.3793 2.0671 H 1 LIG1 0.0630 38 H 0.3666 1.4496 -3.8333 H 1 LIG1 0.0646 39 H -0.3015 -2.7422 -4.5506 H 1 LIG1 0.0646 40 H -6.3882 0.7742 0.8378 H 1 LIG1 0.0391 41 H -5.9118 -0.9183 0.7983 H 1 LIG1 0.0391 42 H -5.6006 0.0492 2.2448 H 1 LIG1 0.0391 43 H -4.7824 2.4927 0.7945 H 1 LIG1 0.0391 44 H -3.8973 1.8178 2.1656 H 1 LIG1 0.0391 45 H -3.0703 2.1543 0.6399 H 1 LIG1 0.0391 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 6 25 1 13 6 26 1 14 7 8 ar 15 7 13 ar 16 8 11 1 17 8 14 ar 18 9 12 1 19 9 27 1 20 9 28 1 21 10 15 ar 22 10 16 ar 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 13 17 ar 28 13 33 1 29 14 18 ar 30 14 34 1 31 15 19 ar 32 15 35 1 33 16 20 ar 34 16 36 1 35 17 18 ar 36 17 37 1 37 18 24 1 38 19 21 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE CLOPIDOGREL 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 1.3975 -5.1009 3.3576 Cl 1 LIG1 -0.0832 2 S 1.0544 1.5141 -0.5822 S.2 1 LIG1 -0.1012 3 O 0.7136 -4.6987 -1.0775 O.3 1 LIG1 -0.4666 4 O -0.6155 -4.7675 0.7809 O.2 1 LIG1 -0.2487 5 N 0.8481 -2.3954 1.8195 N.3 1 LIG1 -0.2817 6 C 1.8697 -1.4304 2.2746 C.3 1 LIG1 0.0048 7 C -0.3604 -1.6281 1.4708 C.3 1 LIG1 0.0259 8 C 1.3465 -3.2694 0.7177 C.3 1 LIG1 0.1355 9 C 2.2620 -0.4039 1.1752 C.3 1 LIG1 -0.0083 10 C -0.1811 -0.4419 0.5712 C.ar 1 LIG1 -0.0231 11 C 1.0568 0.1277 0.4704 C.ar 1 LIG1 -0.0046 12 C 2.5636 -4.0821 1.0676 C.ar 1 LIG1 -0.0012 13 C -1.1669 0.2337 -0.2064 C.ar 1 LIG1 -0.0501 14 C 0.3570 -4.3257 0.1655 C.2 1 LIG1 0.3289 15 C -0.6526 1.3072 -0.8886 C.ar 1 LIG1 -0.0238 16 C 2.6844 -4.9199 2.2153 C.ar 1 LIG1 0.0462 17 C 3.6826 -4.0077 0.2031 C.ar 1 LIG1 -0.0552 18 C 3.8705 -5.6399 2.4637 C.ar 1 LIG1 -0.0431 19 C 4.8666 -4.7260 0.4504 C.ar 1 LIG1 -0.0614 20 C 4.9623 -5.5463 1.5851 C.ar 1 LIG1 -0.0604 21 C -0.0555 -5.6705 -1.7641 C.3 1 LIG1 0.0817 22 H 1.4640 -0.8939 3.1340 H 1 LIG1 0.0430 23 H 2.7566 -1.9420 2.6488 H 1 LIG1 0.0430 24 H -1.1395 -2.2762 1.0737 H 1 LIG1 0.0476 25 H -0.7785 -1.2721 2.4132 H 1 LIG1 0.0476 26 H 1.5902 -2.6162 -0.1202 H 1 LIG1 0.0630 27 H 2.8246 0.4161 1.6219 H 1 LIG1 0.0331 28 H 2.9289 -0.8681 0.4484 H 1 LIG1 0.0331 29 H -2.1995 -0.0818 -0.2354 H 1 LIG1 0.0626 30 H -1.1703 1.9896 -1.5464 H 1 LIG1 0.0693 31 H 3.6335 -3.3831 -0.6770 H 1 LIG1 0.0621 32 H 3.9431 -6.2702 3.3379 H 1 LIG1 0.0632 33 H 5.7004 -4.6462 -0.2316 H 1 LIG1 0.0618 34 H 5.8682 -6.1006 1.7815 H 1 LIG1 0.0618 35 H 0.3720 -5.8524 -2.7500 H 1 LIG1 0.0661 36 H -0.0660 -6.6145 -1.2179 H 1 LIG1 0.0661 37 H -1.0836 -5.3309 -1.8958 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 2 11 ar 3 2 15 ar 4 3 14 1 5 3 21 1 6 4 14 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 6 22 1 12 6 23 1 13 7 10 1 14 7 24 1 15 7 25 1 16 8 12 1 17 8 14 1 18 8 26 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 11 ar 23 10 13 ar 24 12 16 ar 25 12 17 ar 26 13 15 ar 27 13 29 1 28 15 30 1 29 16 18 ar 30 17 19 ar 31 17 31 1 32 18 20 ar 33 18 32 1 34 19 20 ar 35 19 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE CLOPIDOGREL 37 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 2.5163 -5.0399 -1.0498 Cl 1 LIG1 -0.0832 2 S -0.1354 1.5550 -1.0189 S.2 1 LIG1 -0.1012 3 O -0.9461 -4.7239 1.3112 O.3 1 LIG1 -0.4666 4 O 0.8352 -6.1456 1.4069 O.2 1 LIG1 -0.2487 5 N 0.7153 -2.4796 0.9477 N.3 1 LIG1 -0.2817 6 C 0.6420 -2.5076 -0.5207 C.3 1 LIG1 0.0048 7 C 1.3827 -1.2548 1.4082 C.3 1 LIG1 0.0259 8 C 1.1782 -3.7028 1.6630 C.3 1 LIG1 0.1355 9 C -0.2030 -1.3131 -1.0304 C.3 1 LIG1 -0.0083 10 C 0.9492 0.0250 0.7611 C.ar 1 LIG1 -0.0231 11 C 0.2228 -0.0304 -0.3947 C.ar 1 LIG1 -0.0046 12 C 2.6532 -4.0279 1.5410 C.ar 1 LIG1 -0.0012 13 C 1.2279 1.3606 1.1760 C.ar 1 LIG1 -0.0501 14 C 0.3659 -5.0050 1.4217 C.2 1 LIG1 0.3289 15 C 0.7042 2.2969 0.3207 C.ar 1 LIG1 -0.0238 16 C 3.3290 -4.5843 0.4087 C.ar 1 LIG1 0.0462 17 C 3.4550 -3.7290 2.6712 C.ar 1 LIG1 -0.0552 18 C 4.7204 -4.8115 0.4355 C.ar 1 LIG1 -0.0431 19 C 4.8425 -3.9565 2.6968 C.ar 1 LIG1 -0.0614 20 C 5.4807 -4.4995 1.5731 C.ar 1 LIG1 -0.0604 21 C -1.8743 -5.7746 1.1065 C.3 1 LIG1 0.0817 22 H 1.6494 -2.4416 -0.9328 H 1 LIG1 0.0430 23 H 0.1954 -3.4332 -0.8824 H 1 LIG1 0.0430 24 H 1.2446 -1.1770 2.4872 H 1 LIG1 0.0476 25 H 2.4568 -1.3609 1.2525 H 1 LIG1 0.0476 26 H 0.9928 -3.4822 2.7146 H 1 LIG1 0.0630 27 H -0.1252 -1.2391 -2.1154 H 1 LIG1 0.0331 28 H -1.2554 -1.4890 -0.8053 H 1 LIG1 0.0331 29 H 1.7961 1.5846 2.0668 H 1 LIG1 0.0626 30 H 0.7649 3.3728 0.3914 H 1 LIG1 0.0693 31 H 2.9961 -3.3036 3.5517 H 1 LIG1 0.0621 32 H 5.2107 -5.2350 -0.4288 H 1 LIG1 0.0632 33 H 5.4152 -3.7119 3.5793 H 1 LIG1 0.0618 34 H 6.5459 -4.6781 1.5834 H 1 LIG1 0.0618 35 H -2.8829 -5.3683 1.0321 H 1 LIG1 0.0661 36 H -1.6548 -6.3124 0.1833 H 1 LIG1 0.0661 37 H -1.8519 -6.4811 1.9371 H 1 LIG1 0.0661 @BOND 1 1 16 1 2 2 11 ar 3 2 15 ar 4 3 14 1 5 3 21 1 6 4 14 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 6 22 1 12 6 23 1 13 7 10 1 14 7 24 1 15 7 25 1 16 8 12 1 17 8 14 1 18 8 26 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 11 ar 23 10 13 ar 24 12 16 ar 25 12 17 ar 26 13 15 ar 27 13 29 1 28 15 30 1 29 16 18 ar 30 17 19 ar 31 17 31 1 32 18 20 ar 33 18 32 1 34 19 20 ar 35 19 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE FROVATRIPTAN 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 6.3694 1.7465 0.8823 O.2 1 LIG1 -0.2704 2 N 0.0832 1.5158 0.0943 N.ar 1 LIG1 -0.3577 3 N 0.8781 -4.0376 0.1833 N.3 1 LIG1 -0.3159 4 N 6.1381 3.6618 -0.2707 N.am 1 LIG1 -0.3253 5 C 0.5384 -2.6475 0.4633 C.3 1 LIG1 0.0117 6 C 1.7510 -1.7629 0.0816 C.3 1 LIG1 -0.0100 7 C -0.7540 -2.2032 -0.2752 C.3 1 LIG1 -0.0319 8 C 1.3879 -0.3090 0.1026 C.ar 1 LIG1 -0.0176 9 C -1.1202 -0.7293 0.0066 C.3 1 LIG1 -0.0108 10 C 0.0954 0.1334 0.0576 C.ar 1 LIG1 0.0203 11 C 2.2250 0.8580 0.1584 C.ar 1 LIG1 0.0039 12 C 1.3755 2.0043 0.1535 C.ar 1 LIG1 0.0470 13 C 3.6202 1.0838 0.2154 C.ar 1 LIG1 -0.0402 14 C 1.8917 3.3105 0.2067 C.ar 1 LIG1 -0.0371 15 C 4.1591 2.3907 0.2563 C.ar 1 LIG1 0.0372 16 C 0.0234 -4.9711 0.8998 C.3 1 LIG1 -0.0155 17 C 3.2844 3.5026 0.2626 C.ar 1 LIG1 -0.0477 18 C 5.6474 2.5785 0.3367 C.2 1 LIG1 0.2416 19 H 0.3758 -2.5360 1.5367 H 1 LIG1 0.0463 20 H 2.5821 -1.9580 0.7604 H 1 LIG1 0.0329 21 H 2.1031 -2.0250 -0.9171 H 1 LIG1 0.0329 22 H -0.5911 -2.3205 -1.3475 H 1 LIG1 0.0284 23 H -1.6049 -2.8365 -0.0257 H 1 LIG1 0.0284 24 H -1.8184 -0.3634 -0.7468 H 1 LIG1 0.0328 25 H -1.6346 -0.6649 0.9658 H 1 LIG1 0.0328 26 H -0.7641 2.0648 0.0801 H 1 LIG1 0.1656 27 H 0.8387 -4.2125 -0.8109 H 1 LIG1 0.1219 28 H 4.2817 0.2295 0.2235 H 1 LIG1 0.0632 29 H 1.2250 4.1600 0.2092 H 1 LIG1 0.0638 30 H 0.3603 -5.9913 0.7156 H 1 LIG1 0.0388 31 H 0.0655 -4.7926 1.9748 H 1 LIG1 0.0388 32 H -1.0139 -4.8996 0.5739 H 1 LIG1 0.0388 33 H 3.6705 4.5102 0.3168 H 1 LIG1 0.0626 34 H 7.1341 3.8251 -0.2674 H 1 LIG1 0.1453 35 H 5.5151 4.3027 -0.7389 H 1 LIG1 0.1453 @BOND 1 1 18 2 2 2 10 ar 3 2 12 ar 4 2 26 1 5 3 16 1 6 3 27 1 7 3 5 1 8 4 18 am 9 4 34 1 10 4 35 1 11 5 6 1 12 5 7 1 13 5 19 1 14 6 8 1 15 6 20 1 16 6 21 1 17 7 9 1 18 7 22 1 19 7 23 1 20 8 10 ar 21 8 11 ar 22 9 10 1 23 9 24 1 24 9 25 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 13 15 ar 29 13 28 1 30 14 17 ar 31 14 29 1 32 15 17 ar 33 15 18 1 34 16 30 1 35 16 31 1 36 16 32 1 37 17 33 1 @MOLECULE FROVATRIPTAN 35 37 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 6.4023 1.6333 -0.5017 O.2 1 LIG1 -0.2704 2 N 0.0797 1.5023 -0.0595 N.ar 1 LIG1 -0.3577 3 N 0.8436 -4.0097 0.6608 N.3 1 LIG1 -0.3159 4 N 6.1164 3.6892 0.3603 N.am 1 LIG1 -0.3253 5 C 0.5300 -2.6712 0.1737 C.3 1 LIG1 0.0117 6 C 1.7232 -1.7401 0.5030 C.3 1 LIG1 -0.0100 7 C -0.8013 -2.1328 0.7660 C.3 1 LIG1 -0.0319 8 C 1.3711 -0.3038 0.2605 C.ar 1 LIG1 -0.0176 9 C -1.1409 -0.7113 0.2662 C.3 1 LIG1 -0.0108 10 C 0.0810 0.1382 0.1681 C.ar 1 LIG1 0.0203 11 C 2.2174 0.8459 0.0935 C.ar 1 LIG1 0.0039 12 C 1.3763 1.9804 -0.1096 C.ar 1 LIG1 0.0470 13 C 3.6149 1.0643 0.0879 C.ar 1 LIG1 -0.0402 14 C 1.9029 3.2676 -0.3121 C.ar 1 LIG1 -0.0371 15 C 4.1635 2.3539 -0.1013 C.ar 1 LIG1 0.0372 16 C 0.0290 -5.0266 0.0140 C.3 1 LIG1 -0.0155 17 C 3.2976 3.4527 -0.3123 C.ar 1 LIG1 -0.0477 18 C 5.6551 2.5314 -0.1195 C.2 1 LIG1 0.2416 19 H 0.4329 -2.7062 -0.9128 H 1 LIG1 0.0463 20 H 2.0111 -1.8615 1.5483 H 1 LIG1 0.0329 21 H 2.5933 -2.0236 -0.0902 H 1 LIG1 0.0329 22 H -1.6404 -2.7952 0.5556 H 1 LIG1 0.0284 23 H -0.7019 -2.1044 1.8521 H 1 LIG1 0.0284 24 H -1.5997 -0.7786 -0.7207 H 1 LIG1 0.0328 25 H -1.8785 -0.2474 0.9217 H 1 LIG1 0.0328 26 H -0.7636 2.0464 -0.1705 H 1 LIG1 0.1656 27 H 1.8161 -4.2073 0.4711 H 1 LIG1 0.1219 28 H 4.2705 0.2184 0.2368 H 1 LIG1 0.0632 29 H 1.2428 4.1074 -0.4708 H 1 LIG1 0.0638 30 H 0.3253 -6.0133 0.3701 H 1 LIG1 0.0388 31 H -1.0297 -4.8988 0.2371 H 1 LIG1 0.0388 32 H 0.1636 -5.0055 -1.0680 H 1 LIG1 0.0388 33 H 3.6926 4.4439 -0.4822 H 1 LIG1 0.0626 34 H 7.1119 3.8523 0.3928 H 1 LIG1 0.1453 35 H 5.4713 4.3876 0.6981 H 1 LIG1 0.1453 @BOND 1 1 18 2 2 2 10 ar 3 2 12 ar 4 2 26 1 5 3 16 1 6 3 27 1 7 3 5 1 8 4 18 am 9 4 34 1 10 4 35 1 11 5 6 1 12 5 7 1 13 5 19 1 14 6 8 1 15 6 20 1 16 6 21 1 17 7 9 1 18 7 22 1 19 7 23 1 20 8 10 ar 21 8 11 ar 22 9 10 1 23 9 24 1 24 9 25 1 25 11 12 ar 26 11 13 ar 27 12 14 ar 28 13 15 ar 29 13 28 1 30 14 17 ar 31 14 29 1 32 15 17 ar 33 15 18 1 34 16 30 1 35 16 31 1 36 16 32 1 37 17 33 1 @MOLECULE ROSIGLITAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0468 1.2024 1.0099 S.3 1 LIG1 -0.0542 2 O -6.0742 0.1249 0.1962 O.3 1 LIG1 -0.4904 3 O -0.2884 -0.8588 -1.2357 O.2 1 LIG1 -0.2741 4 O 3.9901 0.3726 -0.5287 O.2 1 LIG1 -0.2625 5 N -9.0531 -0.4455 -1.9351 N.pl3 1 LIG1 -0.3150 6 N 1.9136 -0.3582 -1.0442 N.am 1 LIG1 -0.2463 7 N -9.7792 -1.4992 -3.9222 N.ar 1 LIG1 -0.2403 8 C 0.3993 0.5974 0.5885 C.3 1 LIG1 0.0945 9 C -0.5813 1.7651 0.3517 C.3 1 LIG1 -0.0069 10 C -2.0372 1.3354 0.2830 C.ar 1 LIG1 -0.0456 11 C 0.6298 -0.2792 -0.6600 C.2 1 LIG1 0.2336 12 C -8.2232 -0.3945 -0.7337 C.3 1 LIG1 0.0474 13 C -2.7161 0.9487 1.4556 C.ar 1 LIG1 -0.0551 14 C -2.7211 1.3236 -0.9495 C.ar 1 LIG1 -0.0551 15 C -6.7961 0.0901 -1.0268 C.3 1 LIG1 0.1052 16 C -4.7571 0.5305 0.1652 C.ar 1 LIG1 0.1206 17 C -4.0648 0.5495 1.3932 C.ar 1 LIG1 -0.0197 18 C -4.0700 0.9233 -1.0111 C.ar 1 LIG1 -0.0197 19 C 2.7819 0.3352 -0.3098 C.2 1 LIG1 0.2789 20 C -9.0009 -1.5559 -2.8124 C.ar 1 LIG1 0.1211 21 C -9.6589 0.7942 -2.4133 C.3 1 LIG1 0.0021 22 C -8.1801 -2.6831 -2.5515 C.ar 1 LIG1 -0.0217 23 C -8.1746 -3.7578 -3.4612 C.ar 1 LIG1 -0.0571 24 C -9.7703 -2.5324 -4.7898 C.ar 1 LIG1 0.0297 25 C -8.9863 -3.6850 -4.6063 C.ar 1 LIG1 -0.0435 26 H 0.0568 -0.0316 1.4108 H 1 LIG1 0.0515 27 H -0.4889 2.4883 1.1631 H 1 LIG1 0.0329 28 H -0.3143 2.3050 -0.5583 H 1 LIG1 0.0329 29 H -8.2126 -1.3601 -0.2293 H 1 LIG1 0.0497 30 H -8.6905 0.2892 -0.0242 H 1 LIG1 0.0497 31 H -2.2038 0.9554 2.4065 H 1 LIG1 0.0621 32 H -2.2110 1.6157 -1.8558 H 1 LIG1 0.0621 33 H -6.8273 1.0854 -1.4730 H 1 LIG1 0.0712 34 H -6.3078 -0.5843 -1.7317 H 1 LIG1 0.0712 35 H -4.5744 0.2536 2.2984 H 1 LIG1 0.0654 36 H -4.5548 0.9257 -1.9753 H 1 LIG1 0.0654 37 H 2.2021 -0.9050 -1.8417 H 1 LIG1 0.1583 38 H -10.7271 0.6576 -2.5848 H 1 LIG1 0.0428 39 H -9.5382 1.5987 -1.6875 H 1 LIG1 0.0428 40 H -9.1951 1.1143 -3.3470 H 1 LIG1 0.0428 41 H -7.5485 -2.7492 -1.6796 H 1 LIG1 0.0652 42 H -7.5555 -4.6245 -3.2822 H 1 LIG1 0.0619 43 H -10.4075 -2.4363 -5.6564 H 1 LIG1 0.0830 44 H -9.0072 -4.4905 -5.3252 H 1 LIG1 0.0633 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 12 1 8 5 20 1 9 5 21 1 10 6 11 am 11 6 19 am 12 6 37 1 13 7 20 ar 14 7 24 ar 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 ar 22 10 14 ar 23 12 15 1 24 12 29 1 25 12 30 1 26 13 17 ar 27 13 31 1 28 14 18 ar 29 14 32 1 30 15 33 1 31 15 34 1 32 16 17 ar 33 16 18 ar 34 17 35 1 35 18 36 1 36 20 22 ar 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 ar 41 22 41 1 42 23 25 ar 43 23 42 1 44 24 25 ar 45 24 43 1 46 25 44 1 @MOLECULE ROSIGLITAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0056 1.7671 -0.9535 S.3 1 LIG1 -0.0542 2 O -5.9863 0.0309 0.1322 O.3 1 LIG1 -0.4904 3 O -0.0999 -1.1021 0.4883 O.2 1 LIG1 -0.2741 4 O 4.0833 0.5094 0.0124 O.2 1 LIG1 -0.2625 5 N -9.0792 -0.5110 -1.8380 N.pl3 1 LIG1 -0.3150 6 N 2.0696 -0.4612 0.3515 N.am 1 LIG1 -0.2463 7 N -9.8953 -1.4407 -3.8520 N.ar 1 LIG1 -0.2403 8 C 0.4093 0.9693 -0.6826 C.3 1 LIG1 0.0945 9 C -0.5691 1.9111 0.0502 C.3 1 LIG1 -0.0069 10 C -2.0064 1.4179 0.0512 C.ar 1 LIG1 -0.0456 11 C 0.7574 -0.3038 0.1164 C.2 1 LIG1 0.2336 12 C -8.1714 -0.5141 -0.6933 C.3 1 LIG1 0.0474 13 C -2.5865 0.9110 1.2314 C.ar 1 LIG1 -0.0551 14 C -2.7722 1.4687 -1.1307 C.ar 1 LIG1 -0.0551 15 C -6.7889 0.0573 -1.0396 C.3 1 LIG1 0.1052 16 C -4.6923 0.4984 0.0476 C.ar 1 LIG1 0.1206 17 C -3.9184 0.4547 1.2252 C.ar 1 LIG1 -0.0197 18 C -4.1048 1.0125 -1.1359 C.ar 1 LIG1 -0.0197 19 C 2.8620 0.5000 -0.1200 C.2 1 LIG1 0.2789 20 C -9.0417 -1.5469 -2.8029 C.ar 1 LIG1 0.1211 21 C -9.7674 0.7321 -2.1748 C.3 1 LIG1 0.0021 22 C -8.1597 -2.6520 -2.6866 C.ar 1 LIG1 -0.0217 23 C -8.1725 -3.6520 -3.6777 C.ar 1 LIG1 -0.0571 24 C -9.9034 -2.4024 -4.7982 C.ar 1 LIG1 0.0297 25 C -9.0624 -3.5285 -4.7585 C.ar 1 LIG1 -0.0435 26 H 0.0116 0.6842 -1.6571 H 1 LIG1 0.0515 27 H -0.2371 2.0776 1.0763 H 1 LIG1 0.0329 28 H -0.5573 2.8915 -0.4277 H 1 LIG1 0.0329 29 H -8.0863 -1.5141 -0.2693 H 1 LIG1 0.0497 30 H -8.6163 0.0906 0.0976 H 1 LIG1 0.0497 31 H -2.0108 0.8639 2.1442 H 1 LIG1 0.0621 32 H -2.3380 1.8573 -2.0402 H 1 LIG1 0.0621 33 H -6.8918 1.0816 -1.4015 H 1 LIG1 0.0712 34 H -6.3233 -0.5373 -1.8269 H 1 LIG1 0.0712 35 H -4.3512 0.0652 2.1348 H 1 LIG1 0.0654 36 H -4.6551 1.0680 -2.0626 H 1 LIG1 0.0654 37 H 2.4323 -1.2554 0.8572 H 1 LIG1 0.1583 38 H -10.8382 0.5593 -2.2869 H 1 LIG1 0.0428 39 H -9.6307 1.4829 -1.3962 H 1 LIG1 0.0428 40 H -9.3824 1.1448 -3.1080 H 1 LIG1 0.0428 41 H -7.4682 -2.7561 -1.8654 H 1 LIG1 0.0652 42 H -7.5078 -4.5006 -3.6090 H 1 LIG1 0.0619 43 H -10.6016 -2.2693 -5.6113 H 1 LIG1 0.0830 44 H -9.0995 -4.2763 -5.5366 H 1 LIG1 0.0633 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 12 1 8 5 20 1 9 5 21 1 10 6 11 am 11 6 19 am 12 6 37 1 13 7 20 ar 14 7 24 ar 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 ar 22 10 14 ar 23 12 15 1 24 12 29 1 25 12 30 1 26 13 17 ar 27 13 31 1 28 14 18 ar 29 14 32 1 30 15 33 1 31 15 34 1 32 16 17 ar 33 16 18 ar 34 17 35 1 35 18 36 1 36 20 22 ar 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 ar 41 22 41 1 42 23 25 ar 43 23 42 1 44 24 25 ar 45 24 43 1 46 25 44 1 @MOLECULE ROSIGLITAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.1820 -0.4622 0.6244 S.3 1 LIG1 -0.0542 2 O -5.8719 1.2545 1.1260 O.3 1 LIG1 -0.4904 3 O -0.0544 2.6591 0.6370 O.2 1 LIG1 -0.2741 4 O 4.1477 1.1495 0.0159 O.2 1 LIG1 -0.2625 5 N -8.7279 0.8747 3.4584 N.pl3 1 LIG1 -0.3150 6 N 2.1138 2.0983 0.2899 N.am 1 LIG1 -0.2463 7 N -9.3135 0.9209 5.7478 N.ar 1 LIG1 -0.2403 8 C 0.5697 0.3169 0.8507 C.3 1 LIG1 0.0945 9 C -0.4876 -0.3042 -0.0860 C.3 1 LIG1 -0.0069 10 C -1.9140 0.0961 0.2523 C.ar 1 LIG1 -0.0456 11 C 0.8345 1.8123 0.5788 C.2 1 LIG1 0.2336 12 C -7.9507 1.3546 2.3182 C.3 1 LIG1 0.0474 13 C -2.6171 0.9977 -0.5717 C.ar 1 LIG1 -0.0551 14 C -2.5463 -0.4370 1.3934 C.ar 1 LIG1 -0.0551 15 C -6.5417 0.7465 2.2711 C.3 1 LIG1 0.1052 16 C -4.5787 0.8400 0.8888 C.ar 1 LIG1 0.1206 17 C -3.9380 1.3652 -0.2518 C.ar 1 LIG1 -0.0197 18 C -3.8679 -0.0693 1.7123 C.ar 1 LIG1 -0.0197 19 C 2.9483 1.0604 0.2662 C.2 1 LIG1 0.2789 20 C -8.5795 1.4571 4.7407 C.ar 1 LIG1 0.1211 21 C -9.3817 -0.4270 3.3543 C.3 1 LIG1 0.0021 22 C -7.7099 2.5536 4.9730 C.ar 1 LIG1 -0.0217 23 C -7.6088 3.0909 6.2706 C.ar 1 LIG1 -0.0571 24 C -9.2128 1.4404 6.9889 C.ar 1 LIG1 0.0297 25 C -8.3755 2.5251 7.3037 C.ar 1 LIG1 -0.0435 26 H 0.2824 0.1871 1.8946 H 1 LIG1 0.0515 27 H -0.2706 -0.0478 -1.1243 H 1 LIG1 0.0329 28 H -0.4287 -1.3920 -0.0310 H 1 LIG1 0.0329 29 H -7.9074 2.4432 2.3099 H 1 LIG1 0.0497 30 H -8.4826 1.0866 1.4047 H 1 LIG1 0.0497 31 H -2.1445 1.4161 -1.4483 H 1 LIG1 0.0621 32 H -2.0171 -1.1305 2.0305 H 1 LIG1 0.0621 33 H -6.6096 -0.3412 2.2149 H 1 LIG1 0.0712 34 H -5.9897 1.0073 3.1752 H 1 LIG1 0.0712 35 H -4.4657 2.0597 -0.8889 H 1 LIG1 0.0654 36 H -4.3139 -0.4998 2.5957 H 1 LIG1 0.0654 37 H 2.4230 3.0395 0.0987 H 1 LIG1 0.1583 38 H -10.4329 -0.3514 3.6343 H 1 LIG1 0.0428 39 H -9.3352 -0.8122 2.3354 H 1 LIG1 0.0428 40 H -8.8991 -1.1538 4.0086 H 1 LIG1 0.0428 41 H -7.1121 2.9935 4.1904 H 1 LIG1 0.0652 42 H -6.9513 3.9245 6.4691 H 1 LIG1 0.0619 43 H -9.8183 0.9766 7.7535 H 1 LIG1 0.0830 44 H -8.3232 2.9115 8.3107 H 1 LIG1 0.0633 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 12 1 8 5 20 1 9 5 21 1 10 6 11 am 11 6 19 am 12 6 37 1 13 7 20 ar 14 7 24 ar 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 ar 22 10 14 ar 23 12 15 1 24 12 29 1 25 12 30 1 26 13 17 ar 27 13 31 1 28 14 18 ar 29 14 32 1 30 15 33 1 31 15 34 1 32 16 17 ar 33 16 18 ar 34 17 35 1 35 18 36 1 36 20 22 ar 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 ar 41 22 41 1 42 23 25 ar 43 23 42 1 44 24 25 ar 45 24 43 1 46 25 44 1 @MOLECULE ROSIGLITAZONE 44 46 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.0229 0.7381 -1.0420 S.3 1 LIG1 -0.0542 2 O -5.9424 1.1069 1.0058 O.3 1 LIG1 -0.4904 3 O -0.0264 1.7625 2.0395 O.2 1 LIG1 -0.2741 4 O 4.1365 1.0476 0.4642 O.2 1 LIG1 -0.2625 5 N -8.6452 0.7523 3.5179 N.pl3 1 LIG1 -0.3150 6 N 2.1368 1.4575 1.4363 N.am 1 LIG1 -0.2463 7 N -9.1281 0.9969 5.8186 N.ar 1 LIG1 -0.2403 8 C 0.4377 1.0823 -0.2503 C.3 1 LIG1 0.0945 9 C -0.5077 -0.1339 -0.3402 C.3 1 LIG1 -0.0069 10 C -1.9449 0.1806 0.0403 C.ar 1 LIG1 -0.0456 11 C 0.8162 1.4657 1.1954 C.2 1 LIG1 0.2336 12 C -7.9649 1.1682 2.2936 C.3 1 LIG1 0.0474 13 C -2.7591 0.9301 -0.8318 C.ar 1 LIG1 -0.0551 14 C -2.4765 -0.2766 1.2631 C.ar 1 LIG1 -0.0551 15 C -6.5129 0.6728 2.2321 C.3 1 LIG1 0.1052 16 C -4.6310 0.7736 0.7419 C.ar 1 LIG1 0.1206 17 C -4.0906 1.2229 -0.4802 C.ar 1 LIG1 -0.0197 18 C -3.8083 0.0174 1.6145 C.ar 1 LIG1 -0.0197 19 C 2.9108 1.1089 0.4099 C.2 1 LIG1 0.2789 20 C -8.4884 1.4786 4.7234 C.ar 1 LIG1 0.1211 21 C -9.1895 -0.6012 3.5840 C.3 1 LIG1 0.0021 22 C -7.7049 2.6591 4.7943 C.ar 1 LIG1 -0.0217 23 C -7.5907 3.3386 6.0223 C.ar 1 LIG1 -0.0571 24 C -9.0154 1.6527 6.9923 C.ar 1 LIG1 0.0297 25 C -8.2592 2.8277 7.1480 C.ar 1 LIG1 -0.0435 26 H -0.0005 1.9477 -0.7484 H 1 LIG1 0.0515 27 H -0.5132 -0.5161 -1.3618 H 1 LIG1 0.0329 28 H -0.1339 -0.9505 0.2797 H 1 LIG1 0.0329 29 H -8.0147 2.2497 2.1713 H 1 LIG1 0.0497 30 H -8.5136 0.7626 1.4430 H 1 LIG1 0.0497 31 H -2.3641 1.2845 -1.7727 H 1 LIG1 0.0621 32 H -1.8618 -0.8502 1.9413 H 1 LIG1 0.0621 33 H -6.4905 -0.4165 2.2921 H 1 LIG1 0.0712 34 H -5.9439 1.0722 3.0729 H 1 LIG1 0.0712 35 H -4.7047 1.7997 -1.1560 H 1 LIG1 0.0654 36 H -4.1743 -0.3490 2.5613 H 1 LIG1 0.0654 37 H 2.5187 1.6962 2.3392 H 1 LIG1 0.1583 38 H -10.2294 -0.5806 3.9114 H 1 LIG1 0.0428 39 H -9.1566 -1.0884 2.6093 H 1 LIG1 0.0428 40 H -8.6172 -1.2127 4.2826 H 1 LIG1 0.0428 41 H -7.1824 3.0586 3.9394 H 1 LIG1 0.0652 42 H -6.9975 4.2380 6.0981 H 1 LIG1 0.0619 43 H -9.5443 1.2269 7.8321 H 1 LIG1 0.0830 44 H -8.1940 3.3226 8.1056 H 1 LIG1 0.0633 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 12 1 8 5 20 1 9 5 21 1 10 6 11 am 11 6 19 am 12 6 37 1 13 7 20 ar 14 7 24 ar 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 ar 22 10 14 ar 23 12 15 1 24 12 29 1 25 12 30 1 26 13 17 ar 27 13 31 1 28 14 18 ar 29 14 32 1 30 15 33 1 31 15 34 1 32 16 17 ar 33 16 18 ar 34 17 35 1 35 18 36 1 36 20 22 ar 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 ar 41 22 41 1 42 23 25 ar 43 23 42 1 44 24 25 ar 45 24 43 1 46 25 44 1 @MOLECULE SERTACONAZOLE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 5.2658 3.1772 -2.7094 Cl 1 LIG1 -0.0831 2 CL 0.4574 -2.2336 4.2367 Cl 1 LIG1 -0.0824 3 CL 7.8970 6.4876 0.6494 Cl 1 LIG1 -0.0835 4 S 1.3964 0.9129 3.4954 S.2 1 LIG1 -0.0948 5 O 3.6625 1.3827 -0.8985 O.3 1 LIG1 -0.3655 6 N 6.9666 -0.1309 -0.2615 N.ar 1 LIG1 -0.3340 7 N 9.1298 -0.1536 0.3252 N.ar 1 LIG1 -0.2441 8 C 4.9091 1.2581 -0.2185 C.3 1 LIG1 0.1032 9 C 5.7517 0.2136 -0.9752 C.3 1 LIG1 0.0546 10 C 5.6401 2.5905 -0.0406 C.ar 1 LIG1 0.0012 11 C 2.6440 2.0901 -0.1985 C.3 1 LIG1 0.0746 12 C 2.1524 1.3632 1.0210 C.ar 1 LIG1 -0.0071 13 C 1.7943 -0.0432 1.0764 C.ar 1 LIG1 -0.0041 14 C 5.8455 3.4979 -1.1124 C.ar 1 LIG1 0.0480 15 C 6.1514 2.9093 1.2372 C.ar 1 LIG1 -0.0533 16 C 1.3607 -0.4477 2.3817 C.ar 1 LIG1 0.0379 17 C 1.9684 1.9669 2.2409 C.ar 1 LIG1 -0.0178 18 C 7.0881 -1.0024 0.8127 C.ar 1 LIG1 0.0241 19 C 8.2043 0.3272 -0.4948 C.ar 1 LIG1 0.0960 20 C 1.8123 -1.0451 0.0749 C.ar 1 LIG1 -0.0531 21 C 6.5430 4.7021 -0.8893 C.ar 1 LIG1 -0.0247 22 C 6.8478 4.1128 1.4532 C.ar 1 LIG1 -0.0430 23 C 0.9742 -1.7764 2.6538 C.ar 1 LIG1 0.0552 24 C 7.0433 5.0112 0.3889 C.ar 1 LIG1 0.0424 25 C 8.4189 -1.0080 1.1648 C.ar 1 LIG1 0.0454 26 C 1.4277 -2.3727 0.3408 C.ar 1 LIG1 -0.0597 27 C 1.0086 -2.7394 1.6307 C.ar 1 LIG1 -0.0423 28 H 4.7115 0.8416 0.7703 H 1 LIG1 0.0665 29 H 5.1719 -0.7007 -1.1076 H 1 LIG1 0.0521 30 H 6.0141 0.5604 -1.9746 H 1 LIG1 0.0521 31 H 1.8147 2.2280 -0.8922 H 1 LIG1 0.0610 32 H 2.9874 3.0944 0.0526 H 1 LIG1 0.0610 33 H 6.0141 2.2259 2.0625 H 1 LIG1 0.0622 34 H 2.1499 3.0044 2.4813 H 1 LIG1 0.0697 35 H 6.2413 -1.5291 1.2277 H 1 LIG1 0.0825 36 H 8.4305 1.0354 -1.2786 H 1 LIG1 0.1029 37 H 2.1326 -0.7841 -0.9230 H 1 LIG1 0.0624 38 H 6.6970 5.3923 -1.7058 H 1 LIG1 0.0647 39 H 7.2333 4.3440 2.4354 H 1 LIG1 0.0632 40 H 1.4549 -3.1107 -0.4476 H 1 LIG1 0.0618 41 H 8.9155 -1.5563 1.9519 H 1 LIG1 0.0845 42 H 0.7135 -3.7584 1.8342 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 23 1 3 3 24 1 4 4 16 ar 5 4 17 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 18 ar 10 6 19 ar 11 7 19 ar 12 7 25 ar 13 8 9 1 14 8 10 1 15 8 28 1 16 9 29 1 17 9 30 1 18 10 14 ar 19 10 15 ar 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 ar 24 12 17 ar 25 13 16 ar 26 13 20 ar 27 14 21 ar 28 15 22 ar 29 15 33 1 30 16 23 ar 31 17 34 1 32 18 25 ar 33 18 35 1 34 19 36 1 35 20 26 ar 36 20 37 1 37 21 24 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 27 ar 42 25 41 1 43 26 27 ar 44 26 40 1 45 27 42 1 @MOLECULE SERTACONAZOLE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 7.8248 1.0036 1.0960 Cl 1 LIG1 -0.0831 2 CL -1.8509 -0.9767 1.7205 Cl 1 LIG1 -0.0824 3 CL 8.2450 6.3421 1.6848 Cl 1 LIG1 -0.0835 4 S 0.6287 0.7766 3.1724 S.2 1 LIG1 -0.0948 5 O 5.0106 0.3441 0.8764 O.3 1 LIG1 -0.3655 6 N 6.0822 0.7192 -1.8110 N.ar 1 LIG1 -0.3340 7 N 8.1353 0.6051 -2.7047 N.ar 1 LIG1 -0.2441 8 C 4.7895 1.5606 0.1678 C.3 1 LIG1 0.1032 9 C 4.8267 1.2802 -1.3483 C.3 1 LIG1 0.0546 10 C 5.7069 2.7175 0.5794 C.ar 1 LIG1 0.0012 11 C 4.5653 0.3338 2.2276 C.3 1 LIG1 0.0746 12 C 3.0695 0.2683 2.3468 C.ar 1 LIG1 -0.0071 13 C 2.2016 -0.6122 1.5843 C.ar 1 LIG1 -0.0041 14 C 7.0584 2.5506 0.9922 C.ar 1 LIG1 0.0480 15 C 5.1738 4.0244 0.5079 C.ar 1 LIG1 -0.0533 16 C 0.8183 -0.4460 1.9225 C.ar 1 LIG1 0.0379 17 C 2.3439 1.0361 3.2246 C.ar 1 LIG1 -0.0178 18 C 6.4657 -0.6155 -1.7836 C.ar 1 LIG1 0.0241 19 C 7.1083 1.3755 -2.3702 C.ar 1 LIG1 0.0960 20 C 2.4998 -1.5747 0.5881 C.ar 1 LIG1 -0.0531 21 C 7.8322 3.6785 1.3332 C.ar 1 LIG1 -0.0247 22 C 5.9526 5.1449 0.8501 C.ar 1 LIG1 -0.0430 23 C -0.1930 -1.2004 1.2923 C.ar 1 LIG1 0.0552 24 C 7.2844 4.9720 1.2648 C.ar 1 LIG1 0.0424 25 C 7.7280 -0.6730 -2.3295 C.ar 1 LIG1 0.0454 26 C 1.4946 -2.3304 -0.0441 C.ar 1 LIG1 -0.0597 27 C 0.1473 -2.1434 0.3072 C.ar 1 LIG1 -0.0423 28 H 3.7678 1.8812 0.3769 H 1 LIG1 0.0665 29 H 4.0356 0.5744 -1.6045 H 1 LIG1 0.0521 30 H 4.6186 2.1915 -1.9107 H 1 LIG1 0.0521 31 H 4.9689 1.1929 2.7651 H 1 LIG1 0.0610 32 H 5.0010 -0.5452 2.7025 H 1 LIG1 0.0610 33 H 4.1535 4.1749 0.1860 H 1 LIG1 0.0622 34 H 2.7343 1.7679 3.9168 H 1 LIG1 0.0697 35 H 5.8286 -1.3898 -1.3824 H 1 LIG1 0.0825 36 H 7.1046 2.4438 -2.5305 H 1 LIG1 0.1029 37 H 3.5292 -1.7336 0.3025 H 1 LIG1 0.0624 38 H 8.8575 3.5492 1.6477 H 1 LIG1 0.0647 39 H 5.5273 6.1362 0.7918 H 1 LIG1 0.0632 40 H 1.7592 -3.0548 -0.8005 H 1 LIG1 0.0618 41 H 8.3689 -1.5291 -2.4808 H 1 LIG1 0.0845 42 H -0.6238 -2.7235 -0.1782 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 23 1 3 3 24 1 4 4 16 ar 5 4 17 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 18 ar 10 6 19 ar 11 7 19 ar 12 7 25 ar 13 8 9 1 14 8 10 1 15 8 28 1 16 9 29 1 17 9 30 1 18 10 14 ar 19 10 15 ar 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 ar 24 12 17 ar 25 13 16 ar 26 13 20 ar 27 14 21 ar 28 15 22 ar 29 15 33 1 30 16 23 ar 31 17 34 1 32 18 25 ar 33 18 35 1 34 19 36 1 35 20 26 ar 36 20 37 1 37 21 24 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 27 ar 42 25 41 1 43 26 27 ar 44 26 40 1 45 27 42 1 @MOLECULE SERTACONAZOLE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 6.3517 3.0128 1.9421 Cl 1 LIG1 -0.0831 2 CL -2.1925 0.4152 -2.3215 Cl 1 LIG1 -0.0824 3 CL 9.2584 5.3417 -1.9502 Cl 1 LIG1 -0.0835 4 S 0.0134 2.9436 -2.0543 S.2 1 LIG1 -0.0948 5 O 3.9826 1.8655 0.7282 O.3 1 LIG1 -0.3655 6 N 6.0549 -0.1858 0.8237 N.ar 1 LIG1 -0.3340 7 N 7.8887 -0.4974 2.0755 N.ar 1 LIG1 -0.2441 8 C 4.7433 1.5447 -0.4333 C.3 1 LIG1 0.1032 9 C 5.2270 0.0833 -0.3370 C.3 1 LIG1 0.0546 10 C 5.8788 2.5254 -0.7465 C.ar 1 LIG1 0.0012 11 C 3.1049 2.9774 0.5966 C.3 1 LIG1 0.0746 12 C 1.9022 2.6722 -0.2498 C.ar 1 LIG1 -0.0071 13 C 1.0904 1.4713 -0.1577 C.ar 1 LIG1 -0.0041 14 C 6.6382 3.2042 0.2472 C.ar 1 LIG1 0.0480 15 C 6.1999 2.7319 -2.1072 C.ar 1 LIG1 -0.0533 16 C 0.0072 1.4684 -1.0970 C.ar 1 LIG1 0.0379 17 C 1.4147 3.5240 -1.2107 C.ar 1 LIG1 -0.0178 18 C 5.6250 -0.4807 2.1110 C.ar 1 LIG1 0.0241 19 C 7.3937 -0.2193 0.8765 C.ar 1 LIG1 0.0960 20 C 1.2018 0.3379 0.6854 C.ar 1 LIG1 -0.0531 21 C 7.6789 4.0736 -0.1374 C.ar 1 LIG1 -0.0247 22 C 7.2402 3.6015 -2.4828 C.ar 1 LIG1 -0.0430 23 C -0.8981 0.3901 -1.1786 C.ar 1 LIG1 0.0552 24 C 7.9808 4.2749 -1.4962 C.ar 1 LIG1 0.0424 25 C 6.7577 -0.6650 2.8712 C.ar 1 LIG1 0.0454 26 C 0.3012 -0.7410 0.6083 C.ar 1 LIG1 -0.0597 27 C -0.7493 -0.7159 -0.3242 C.ar 1 LIG1 -0.0423 28 H 4.0644 1.5682 -1.2871 H 1 LIG1 0.0665 29 H 4.3629 -0.5804 -0.2870 H 1 LIG1 0.0521 30 H 5.7775 -0.1970 -1.2360 H 1 LIG1 0.0521 31 H 3.6474 3.8443 0.2172 H 1 LIG1 0.0610 32 H 2.7769 3.2481 1.6002 H 1 LIG1 0.0610 33 H 5.6438 2.2179 -2.8777 H 1 LIG1 0.0622 34 H 1.8182 4.4885 -1.4828 H 1 LIG1 0.0697 35 H 4.5781 -0.5263 2.3725 H 1 LIG1 0.0825 36 H 8.0201 -0.0297 0.0171 H 1 LIG1 0.1029 37 H 2.0027 0.2980 1.4088 H 1 LIG1 0.0624 38 H 8.2530 4.5889 0.6188 H 1 LIG1 0.0647 39 H 7.4698 3.7489 -3.5280 H 1 LIG1 0.0632 40 H 0.4178 -1.5895 1.2666 H 1 LIG1 0.0618 41 H 6.8450 -0.9045 3.9207 H 1 LIG1 0.0845 42 H -1.4403 -1.5441 -0.3831 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 23 1 3 3 24 1 4 4 16 ar 5 4 17 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 18 ar 10 6 19 ar 11 7 19 ar 12 7 25 ar 13 8 9 1 14 8 10 1 15 8 28 1 16 9 29 1 17 9 30 1 18 10 14 ar 19 10 15 ar 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 ar 24 12 17 ar 25 13 16 ar 26 13 20 ar 27 14 21 ar 28 15 22 ar 29 15 33 1 30 16 23 ar 31 17 34 1 32 18 25 ar 33 18 35 1 34 19 36 1 35 20 26 ar 36 20 37 1 37 21 24 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 27 ar 42 25 41 1 43 26 27 ar 44 26 40 1 45 27 42 1 @MOLECULE SERTACONAZOLE 42 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 7.0973 -0.5445 -1.5581 Cl 1 LIG1 -0.0831 2 CL -2.1269 3.0036 0.1658 Cl 1 LIG1 -0.0824 3 CL 9.5516 4.1956 -2.3773 Cl 1 LIG1 -0.0835 4 S 0.5773 3.4596 -1.7866 S.2 1 LIG1 -0.0948 5 O 4.2234 0.1766 -1.0189 O.3 1 LIG1 -0.3655 6 N 5.6002 1.2538 2.2304 N.ar 1 LIG1 -0.3340 7 N 6.9644 2.3850 3.6026 N.ar 1 LIG1 -0.2441 8 C 4.8157 1.1119 -0.1210 C.3 1 LIG1 0.1032 9 C 5.1645 0.3577 1.1763 C.3 1 LIG1 0.0546 10 C 6.0167 1.8495 -0.7168 C.ar 1 LIG1 0.0012 11 C 3.5822 0.7359 -2.1606 C.3 1 LIG1 0.0746 12 C 2.3462 1.5187 -1.8188 C.ar 1 LIG1 -0.0071 13 C 1.2905 1.0782 -0.9240 C.ar 1 LIG1 -0.0041 14 C 7.0816 1.1739 -1.3679 C.ar 1 LIG1 0.0480 15 C 6.0733 3.2549 -0.5847 C.ar 1 LIG1 -0.0533 16 C 0.2404 2.0458 -0.7964 C.ar 1 LIG1 0.0379 17 C 2.0653 2.7582 -2.3396 C.ar 1 LIG1 -0.0178 18 C 4.7966 2.0323 3.0529 C.ar 1 LIG1 0.0241 19 C 6.8593 1.5092 2.6118 C.ar 1 LIG1 0.0960 20 C 1.1457 -0.1175 -0.1779 C.ar 1 LIG1 -0.0531 21 C 8.1701 1.9079 -1.8804 C.ar 1 LIG1 -0.0247 22 C 7.1634 3.9819 -1.0977 C.ar 1 LIG1 -0.0430 23 C -0.8782 1.8183 0.0318 C.ar 1 LIG1 0.0552 24 C 8.2130 3.3080 -1.7474 C.ar 1 LIG1 0.0424 25 C 5.6439 2.7224 3.8900 C.ar 1 LIG1 0.0454 26 C 0.0316 -0.3498 0.6503 C.ar 1 LIG1 -0.0597 27 C -0.9811 0.6182 0.7560 C.ar 1 LIG1 -0.0423 28 H 4.0571 1.8503 0.1425 H 1 LIG1 0.0665 29 H 4.2863 -0.1795 1.5368 H 1 LIG1 0.0521 30 H 5.9372 -0.3921 1.0068 H 1 LIG1 0.0521 31 H 3.3120 -0.0928 -2.8149 H 1 LIG1 0.0610 32 H 4.2879 1.3420 -2.7300 H 1 LIG1 0.0610 33 H 5.2772 3.7852 -0.0826 H 1 LIG1 0.0622 34 H 2.6734 3.3190 -3.0345 H 1 LIG1 0.0697 35 H 3.7192 2.0330 2.9747 H 1 LIG1 0.0825 36 H 7.7188 1.0484 2.1469 H 1 LIG1 0.1029 37 H 1.9139 -0.8738 -0.2442 H 1 LIG1 0.0624 38 H 8.9789 1.3923 -2.3771 H 1 LIG1 0.0647 39 H 7.1937 5.0563 -0.9898 H 1 LIG1 0.0632 40 H -0.0449 -1.2733 1.2056 H 1 LIG1 0.0618 41 H 5.4068 3.4306 4.6703 H 1 LIG1 0.0845 42 H -1.8360 0.4395 1.3918 H 1 LIG1 0.0632 @BOND 1 1 14 1 2 2 23 1 3 3 24 1 4 4 16 ar 5 4 17 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 18 ar 10 6 19 ar 11 7 19 ar 12 7 25 ar 13 8 9 1 14 8 10 1 15 8 28 1 16 9 29 1 17 9 30 1 18 10 14 ar 19 10 15 ar 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 ar 24 12 17 ar 25 13 16 ar 26 13 20 ar 27 14 21 ar 28 15 22 ar 29 15 33 1 30 16 23 ar 31 17 34 1 32 18 25 ar 33 18 35 1 34 19 36 1 35 20 26 ar 36 20 37 1 37 21 24 ar 38 21 38 1 39 22 24 ar 40 22 39 1 41 23 27 ar 42 25 41 1 43 26 27 ar 44 26 40 1 45 27 42 1 @MOLECULE PEMETREXED 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0022 -10.7381 -1.3146 O.2 1 LIG1 -0.2650 2 O -1.4201 -3.1108 1.8343 O.2 1 LIG1 -0.2702 3 O -0.5530 1.4536 1.8829 O.3 1 LIG1 -0.4793 4 OXT 0.7456 -0.3266 2.3494 O.2 1 LIG1 -0.2489 5 OE1 -4.8733 0.3356 -1.0325 O.3 1 LIG1 -0.4806 6 OE2 -5.1688 -1.9244 -0.8393 O.2 1 LIG1 -0.2510 7 N 3.9644 -10.9959 -3.6293 N.ar 1 LIG1 -0.3468 8 N -0.2141 -1.9346 0.3029 N.am 1 LIG1 -0.2983 9 N 2.7560 -13.0806 -3.0277 N.ar 1 LIG1 -0.3136 10 N 0.7133 -12.8778 -1.8322 N.ar 1 LIG1 -0.1769 11 N 1.5561 -14.9826 -2.4221 N.pl3 1 LIG1 -0.3289 12 C 1.8676 -8.2547 -2.2823 C.3 1 LIG1 -0.0215 13 C 2.5198 -9.5400 -2.7233 C.ar 1 LIG1 -0.0153 14 C 2.1132 -7.9611 -0.7958 C.3 1 LIG1 -0.0236 15 C 2.0332 -10.8707 -2.5041 C.ar 1 LIG1 0.0862 16 C 1.4253 -6.6875 -0.3445 C.ar 1 LIG1 -0.0470 17 C 2.9400 -11.7106 -3.0698 C.ar 1 LIG1 0.1239 18 C 3.7059 -9.6551 -3.4156 C.ar 1 LIG1 0.0074 19 CA -0.7606 -0.5808 0.4695 C.3 1 LIG1 0.1209 20 CB -2.3082 -0.5152 0.4222 C.3 1 LIG1 -0.0140 21 C 0.0854 -6.7255 0.0912 C.ar 1 LIG1 -0.0578 22 C 2.1188 -5.4605 -0.3589 C.ar 1 LIG1 -0.0578 23 C 0.1280 -4.3089 0.4851 C.ar 1 LIG1 0.0367 24 C 0.8360 -11.4758 -1.8365 C.ar 1 LIG1 0.2840 25 CG -2.9026 -1.0345 -0.9012 C.3 1 LIG1 0.0470 26 C -0.5574 -5.5440 0.5081 C.ar 1 LIG1 -0.0494 27 C 1.4762 -4.2784 0.0575 C.ar 1 LIG1 -0.0494 28 C -0.5649 -3.0606 0.9509 C.2 0 ACE0 0.2447 29 C 1.6330 -13.6067 -2.4010 C.ar 1 LIG1 0.1951 30 C -0.1297 0.1790 1.6485 C.2 1 LIG1 0.3253 31 CD -4.4274 -0.9479 -0.9171 C.2 1 LIG1 0.3048 32 H 0.7975 -8.3216 -2.4817 H 1 LIG1 0.0317 33 H 2.2477 -7.4355 -2.8938 H 1 LIG1 0.0317 34 H 3.1837 -7.8813 -0.6024 H 1 LIG1 0.0316 35 H 1.7529 -8.7898 -0.1848 H 1 LIG1 0.0316 36 H 4.3904 -8.9008 -3.7755 H 1 LIG1 0.0810 37 HA -0.4092 -0.0383 -0.4086 H 1 LIG1 0.0614 38 HB1 -2.7460 -1.0485 1.2660 H 1 LIG1 0.0294 39 HB2 -2.6201 0.5225 0.5500 H 1 LIG1 0.0294 40 H 4.7663 -11.3757 -4.1118 H 1 LIG1 0.1667 41 H -0.4531 -7.6622 0.1061 H 1 LIG1 0.0620 42 H 3.1472 -5.4222 -0.6871 H 1 LIG1 0.0620 43 H 0.4978 -2.0311 -0.4059 H 1 LIG1 0.1498 44 H 3.4539 -13.6670 -3.4605 H 1 LIG1 0.1699 45 HG1 -2.5073 -0.4645 -1.7427 H 1 LIG1 0.0378 46 HG2 -2.6177 -2.0739 -1.0665 H 1 LIG1 0.0378 47 H -1.5844 -5.5921 0.8413 H 1 LIG1 0.0625 48 H 2.0328 -3.3524 0.0500 H 1 LIG1 0.0625 49 H 0.7919 -15.4925 -2.0029 H 1 LIG1 0.1451 50 H 2.2437 -15.5845 -2.8501 H 1 LIG1 0.1451 51 H -0.1095 1.8441 2.6199 H 1 LIG1 0.2951 52 HE1 -5.8167 0.3846 -1.0427 H 1 LIG1 0.2951 @BOND 1 1 24 2 2 2 28 2 3 3 30 1 4 3 51 1 5 4 30 2 6 5 31 1 7 5 52 1 8 6 31 2 9 7 17 ar 10 7 18 ar 11 7 40 1 12 8 28 am 13 8 43 1 14 8 19 1 15 9 17 ar 16 9 29 ar 17 9 44 1 18 10 24 ar 19 10 29 ar 20 11 29 1 21 11 49 1 22 11 50 1 23 12 13 1 24 12 14 1 25 12 32 1 26 12 33 1 27 13 15 ar 28 13 18 ar 29 14 16 1 30 14 34 1 31 14 35 1 32 15 17 ar 33 15 24 ar 34 16 21 ar 35 16 22 ar 36 18 36 1 37 19 20 1 38 19 30 1 39 19 37 1 40 20 25 1 41 20 38 1 42 20 39 1 43 21 26 ar 44 21 41 1 45 22 27 ar 46 22 42 1 47 23 26 ar 48 23 27 ar 49 23 28 1 50 25 31 1 51 25 45 1 52 25 46 1 53 26 47 1 54 27 48 1 @MOLECULE PEMETREXED 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.8125 -9.7582 -3.8256 O.2 1 LIG1 -0.2650 2 O -0.3524 -1.9050 -1.4895 O.2 1 LIG1 -0.2702 3 O 0.6645 0.6826 0.1530 O.3 1 LIG1 -0.4793 4 OXT 0.4102 0.5869 2.3947 O.2 1 LIG1 -0.2489 5 OE1 -4.8238 -0.0903 1.9663 O.3 1 LIG1 -0.4806 6 OE2 -4.2001 -2.2776 2.2132 O.2 1 LIG1 -0.2510 7 N 3.7486 -11.9188 -1.0265 N.ar 1 LIG1 -0.3468 8 N -0.6617 -2.0882 0.7592 N.am 1 LIG1 -0.2983 9 N 2.6330 -13.1843 -2.8493 N.ar 1 LIG1 -0.3136 10 N 1.1276 -12.0083 -4.2611 N.ar 1 LIG1 -0.1769 11 N 1.5421 -14.2914 -4.5837 N.pl3 1 LIG1 -0.3289 12 C 2.4637 -8.4584 -1.3420 C.3 1 LIG1 -0.0215 13 C 2.8204 -9.9197 -1.4379 C.ar 1 LIG1 -0.0153 14 C 1.1068 -8.2372 -0.6595 C.3 1 LIG1 -0.0236 15 C 2.3204 -10.8663 -2.3917 C.ar 1 LIG1 0.0862 16 C 0.7320 -6.7693 -0.5967 C.ar 1 LIG1 -0.0470 17 C 2.9112 -12.0554 -2.1005 C.ar 1 LIG1 0.1239 18 C 3.6930 -10.6001 -0.6164 C.ar 1 LIG1 0.0074 19 CA -1.1295 -0.7444 1.1166 C.3 1 LIG1 0.1209 20 CB -2.2798 -0.2085 0.2238 C.3 1 LIG1 -0.0140 21 C 0.0686 -6.1634 -1.6825 C.ar 1 LIG1 -0.0578 22 C 1.0531 -6.0008 0.5404 C.ar 1 LIG1 -0.0578 23 C 0.0291 -4.0263 -0.4869 C.ar 1 LIG1 0.0367 24 C 1.3626 -10.8209 -3.5431 C.ar 1 LIG1 0.2840 25 CG -3.5470 -1.0890 0.1897 C.3 1 LIG1 0.0470 26 C -0.2768 -4.7992 -1.6293 C.ar 1 LIG1 -0.0494 27 C 0.7073 -4.6365 0.5944 C.ar 1 LIG1 -0.0494 28 C -0.3288 -2.5679 -0.4532 C.2 0 ACE0 0.2447 29 C 1.7402 -13.1049 -3.9110 C.ar 1 LIG1 0.1951 30 C 0.0391 0.2330 1.2780 C.2 1 LIG1 0.3253 31 CD -4.2153 -1.2394 1.5564 C.2 1 LIG1 0.3048 32 H 2.4534 -8.0364 -2.3476 H 1 LIG1 0.0317 33 H 3.2487 -7.9365 -0.7933 H 1 LIG1 0.0317 34 H 1.1249 -8.6487 0.3505 H 1 LIG1 0.0316 35 H 0.3244 -8.7760 -1.1954 H 1 LIG1 0.0316 36 H 4.2802 -10.2627 0.2252 H 1 LIG1 0.0810 37 HA -1.5364 -0.8549 2.1221 H 1 LIG1 0.0614 38 HB1 -2.5590 0.7867 0.5737 H 1 LIG1 0.0294 39 HB2 -1.9308 -0.0523 -0.7966 H 1 LIG1 0.0294 40 H 4.3078 -12.6475 -0.6065 H 1 LIG1 0.1667 41 H -0.1736 -6.7435 -2.5614 H 1 LIG1 0.0620 42 H 1.5704 -6.4542 1.3733 H 1 LIG1 0.0620 43 H -0.6145 -2.7449 1.5243 H 1 LIG1 0.1498 44 H 3.0941 -14.0460 -2.5983 H 1 LIG1 0.1699 45 HG1 -4.2722 -0.6560 -0.5000 H 1 LIG1 0.0378 46 HG2 -3.3125 -2.0792 -0.2018 H 1 LIG1 0.0378 47 H -0.7829 -4.3509 -2.4723 H 1 LIG1 0.0625 48 H 0.9753 -4.0662 1.4719 H 1 LIG1 0.0625 49 H 0.9190 -14.3725 -5.3742 H 1 LIG1 0.1451 50 H 1.9943 -15.1620 -4.3474 H 1 LIG1 0.1451 51 H 1.3759 1.2713 0.3513 H 1 LIG1 0.2951 52 HE1 -5.2355 -0.1867 2.8111 H 1 LIG1 0.2951 @BOND 1 1 24 2 2 2 28 2 3 3 30 1 4 3 51 1 5 4 30 2 6 5 31 1 7 5 52 1 8 6 31 2 9 7 17 ar 10 7 18 ar 11 7 40 1 12 8 28 am 13 8 43 1 14 8 19 1 15 9 17 ar 16 9 29 ar 17 9 44 1 18 10 24 ar 19 10 29 ar 20 11 29 1 21 11 49 1 22 11 50 1 23 12 13 1 24 12 14 1 25 12 32 1 26 12 33 1 27 13 15 ar 28 13 18 ar 29 14 16 1 30 14 34 1 31 14 35 1 32 15 17 ar 33 15 24 ar 34 16 21 ar 35 16 22 ar 36 18 36 1 37 19 20 1 38 19 30 1 39 19 37 1 40 20 25 1 41 20 38 1 42 20 39 1 43 21 26 ar 44 21 41 1 45 22 27 ar 46 22 42 1 47 23 26 ar 48 23 27 ar 49 23 28 1 50 25 31 1 51 25 45 1 52 25 46 1 53 26 47 1 54 27 48 1 @MOLECULE DARIFENACIN 62 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 4.6976 -7.3400 1.3716 O.2 1 LIG1 -0.2747 2 O 1.3609 2.4488 0.9827 O.3 1 LIG1 -0.4914 3 N 1.3580 -5.3063 2.1175 N.3 1 LIG1 -0.3017 4 N 5.8112 -8.1301 3.1271 N.am 1 LIG1 -0.3283 5 C 2.1487 -7.4540 2.7008 C.3 1 LIG1 -0.0050 6 C 3.3269 -8.4514 3.0595 C.3 1 LIG1 0.1004 7 C 1.6444 -7.4657 1.2430 C.3 1 LIG1 -0.0346 8 C 2.3359 -5.9487 2.9836 C.3 1 LIG1 0.0033 9 C 1.5269 -5.9948 0.8456 C.3 1 LIG1 -0.0008 10 C 1.5976 -3.8694 2.0270 C.3 1 LIG1 0.0029 11 C 3.4498 -8.5446 4.6113 C.ar 1 LIG1 -0.0278 12 C 3.0376 -9.8607 2.4443 C.ar 1 LIG1 -0.0278 13 C 4.6718 -7.9158 2.4580 C.2 1 LIG1 0.2257 14 C 0.4676 -3.1530 1.2686 C.3 1 LIG1 -0.0149 15 C 3.1772 -9.7454 5.3199 C.ar 1 LIG1 -0.0572 16 C 4.0629 -10.7094 1.9397 C.ar 1 LIG1 -0.0572 17 C 3.8389 -7.4125 5.3752 C.ar 1 LIG1 -0.0572 18 C 1.7121 -10.3725 2.4299 C.ar 1 LIG1 -0.0572 19 C 0.6803 -1.6522 1.2255 C.ar 1 LIG1 -0.0457 20 C 3.2833 -9.8069 6.7228 C.ar 1 LIG1 -0.0615 21 C 3.7696 -11.9819 1.4129 C.ar 1 LIG1 -0.0615 22 C 3.9464 -7.4718 6.7774 C.ar 1 LIG1 -0.0615 23 C 1.4171 -11.6444 1.9039 C.ar 1 LIG1 -0.0615 24 C 1.4362 -1.0768 0.1776 C.ar 1 LIG1 -0.0518 25 C 0.1256 -0.8281 2.2373 C.ar 1 LIG1 -0.0551 26 C 3.6662 -8.6702 7.4546 C.ar 1 LIG1 -0.0617 27 C 2.4456 -12.4500 1.3887 C.ar 1 LIG1 -0.0617 28 C 1.6118 0.3172 0.1794 C.ar 1 LIG1 -0.0023 29 C 1.0730 1.1255 1.1653 C.ar 1 LIG1 0.1238 30 C 2.3474 1.1577 -0.8052 C.3 1 LIG1 0.0101 31 C 0.3178 0.5717 2.2134 C.ar 1 LIG1 -0.0194 32 C 2.2116 2.5630 -0.1716 C.3 1 LIG1 0.0937 33 H 1.2924 -7.7391 3.3134 H 1 LIG1 0.0330 34 H 2.3030 -7.9944 0.5541 H 1 LIG1 0.0281 35 H 0.6679 -7.9482 1.1868 H 1 LIG1 0.0281 36 H 3.3360 -5.6004 2.7243 H 1 LIG1 0.0430 37 H 2.1453 -5.6933 4.0261 H 1 LIG1 0.0430 38 H 0.6964 -5.8168 0.1623 H 1 LIG1 0.0427 39 H 2.4482 -5.6674 0.3604 H 1 LIG1 0.0427 40 H 1.6529 -3.4638 3.0382 H 1 LIG1 0.0430 41 H 2.5617 -3.6739 1.5548 H 1 LIG1 0.0430 42 H 0.3949 -3.5196 0.2444 H 1 LIG1 0.0326 43 H -0.4930 -3.3647 1.7402 H 1 LIG1 0.0326 44 H 2.8816 -10.6513 4.8152 H 1 LIG1 0.0621 45 H 5.1011 -10.4172 1.9457 H 1 LIG1 0.0621 46 H 4.0814 -6.4800 4.8898 H 1 LIG1 0.0621 47 H 0.8924 -9.8017 2.8361 H 1 LIG1 0.0621 48 H 6.6857 -7.8042 2.7424 H 1 LIG1 0.1450 49 H 5.7874 -8.6096 4.0159 H 1 LIG1 0.1450 50 H 3.0696 -10.7316 7.2384 H 1 LIG1 0.0618 51 H 4.5665 -12.6027 1.0305 H 1 LIG1 0.0618 52 H 4.2478 -6.5959 7.3330 H 1 LIG1 0.0618 53 H 0.3987 -12.0041 1.9025 H 1 LIG1 0.0618 54 H 1.8668 -1.6875 -0.6025 H 1 LIG1 0.0624 55 H -0.4495 -1.2703 3.0377 H 1 LIG1 0.0621 56 H 3.7480 -8.7186 8.5305 H 1 LIG1 0.0618 57 H 2.2214 -13.4270 0.9864 H 1 LIG1 0.0618 58 H 3.3873 0.8425 -0.8959 H 1 LIG1 0.0347 59 H 1.8666 1.1025 -1.7822 H 1 LIG1 0.0347 60 H -0.1035 1.2016 2.9828 H 1 LIG1 0.0654 61 H 1.7940 3.2798 -0.8792 H 1 LIG1 0.0700 62 H 3.1853 2.9384 0.1450 H 1 LIG1 0.0700 @BOND 1 1 13 2 2 2 29 1 3 2 32 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 13 am 8 4 48 1 9 4 49 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 33 1 14 6 11 1 15 6 12 1 16 6 13 1 17 7 9 1 18 7 34 1 19 7 35 1 20 8 36 1 21 8 37 1 22 9 38 1 23 9 39 1 24 10 14 1 25 10 40 1 26 10 41 1 27 11 15 ar 28 11 17 ar 29 12 16 ar 30 12 18 ar 31 14 19 1 32 14 42 1 33 14 43 1 34 15 20 ar 35 15 44 1 36 16 21 ar 37 16 45 1 38 17 22 ar 39 17 46 1 40 18 23 ar 41 18 47 1 42 19 24 ar 43 19 25 ar 44 20 26 ar 45 20 50 1 46 21 27 ar 47 21 51 1 48 22 26 ar 49 22 52 1 50 23 27 ar 51 23 53 1 52 24 28 ar 53 24 54 1 54 25 31 ar 55 25 55 1 56 26 56 1 57 27 57 1 58 28 29 ar 59 28 30 1 60 29 31 ar 61 30 32 1 62 30 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @MOLECULE DARIFENACIN 62 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.2387 -10.1427 3.3321 O.2 1 LIG1 -0.2747 2 O 2.5387 2.0401 0.3992 O.3 1 LIG1 -0.4914 3 N 1.0481 -5.4413 2.1944 N.3 1 LIG1 -0.3017 4 N 2.0700 -11.2590 3.9285 N.am 1 LIG1 -0.3283 5 C 1.3987 -7.6946 2.7478 C.3 1 LIG1 -0.0050 6 C 2.3260 -8.8750 3.2475 C.3 1 LIG1 0.1004 7 C 0.4008 -7.0888 3.7530 C.3 1 LIG1 -0.0346 8 C 2.0983 -6.4485 2.1774 C.3 1 LIG1 0.0033 9 C 0.4709 -5.5772 3.5260 C.3 1 LIG1 -0.0008 10 C 1.5879 -4.1098 1.9379 C.3 1 LIG1 0.0029 11 C 3.3368 -9.3256 2.1515 C.ar 1 LIG1 -0.0278 12 C 3.0458 -8.4238 4.5576 C.ar 1 LIG1 -0.0278 13 C 1.4562 -10.1470 3.5069 C.2 1 LIG1 0.2257 14 C 0.4693 -3.0668 1.7763 C.3 1 LIG1 -0.0149 15 C 4.5775 -9.9239 2.4988 C.ar 1 LIG1 -0.0572 16 C 2.5603 -8.7531 5.8532 C.ar 1 LIG1 -0.0572 17 C 3.0210 -9.2320 0.7709 C.ar 1 LIG1 -0.0572 18 C 4.2057 -7.6099 4.4861 C.ar 1 LIG1 -0.0572 19 C 1.0218 -1.6931 1.4489 C.ar 1 LIG1 -0.0457 20 C 5.4824 -10.3612 1.5131 C.ar 1 LIG1 -0.0615 21 C 3.2187 -8.3093 7.0160 C.ar 1 LIG1 -0.0615 22 C 3.9245 -9.6685 -0.2170 C.ar 1 LIG1 -0.0615 23 C 4.8666 -7.1656 5.6467 C.ar 1 LIG1 -0.0615 24 C 1.1790 -1.2984 0.0998 C.ar 1 LIG1 -0.0518 25 C 1.3843 -0.8077 2.4955 C.ar 1 LIG1 -0.0551 26 C 5.1596 -10.2280 0.1520 C.ar 1 LIG1 -0.0617 27 C 4.3750 -7.5172 6.9150 C.ar 1 LIG1 -0.0617 28 C 1.6987 -0.0184 -0.1566 C.ar 1 LIG1 -0.0023 29 C 2.0546 0.8489 0.8616 C.ar 1 LIG1 0.1238 30 C 1.9483 0.6315 -1.4727 C.3 1 LIG1 0.0101 31 C 1.9039 0.4746 2.2081 C.ar 1 LIG1 -0.0194 32 C 2.5839 1.9735 -1.0371 C.3 1 LIG1 0.0937 33 H 0.7777 -8.0680 1.9322 H 1 LIG1 0.0330 34 H -0.6048 -7.4586 3.5486 H 1 LIG1 0.0281 35 H 0.6132 -7.3186 4.7942 H 1 LIG1 0.0281 36 H 2.4863 -6.5965 1.1698 H 1 LIG1 0.0430 37 H 2.9172 -6.1165 2.8126 H 1 LIG1 0.0430 38 H 1.1308 -5.1248 4.2684 H 1 LIG1 0.0427 39 H -0.5072 -5.1018 3.6027 H 1 LIG1 0.0427 40 H 2.2741 -3.8176 2.7345 H 1 LIG1 0.0430 41 H 2.1706 -4.1447 1.0163 H 1 LIG1 0.0430 42 H -0.2173 -3.3736 0.9861 H 1 LIG1 0.0326 43 H -0.1247 -2.9909 2.6875 H 1 LIG1 0.0326 44 H 4.8519 -10.0625 3.5338 H 1 LIG1 0.0621 45 H 1.6640 -9.3400 5.9857 H 1 LIG1 0.0621 46 H 2.0778 -8.8316 0.4357 H 1 LIG1 0.0621 47 H 4.6106 -7.3220 3.5274 H 1 LIG1 0.0621 48 H 1.5280 -12.0932 4.0992 H 1 LIG1 0.1450 49 H 3.0701 -11.2604 4.0647 H 1 LIG1 0.1450 50 H 6.4233 -10.8052 1.8033 H 1 LIG1 0.0618 51 H 2.8305 -8.5734 7.9887 H 1 LIG1 0.0618 52 H 3.6645 -9.5794 -1.2615 H 1 LIG1 0.0618 53 H 5.7518 -6.5526 5.5620 H 1 LIG1 0.0618 54 H 0.9086 -1.9582 -0.7117 H 1 LIG1 0.0624 55 H 1.2649 -1.1125 3.5249 H 1 LIG1 0.0621 56 H 5.8515 -10.5650 -0.6059 H 1 LIG1 0.0618 57 H 4.8794 -7.1759 7.8070 H 1 LIG1 0.0618 58 H 2.6218 0.0340 -2.0878 H 1 LIG1 0.0347 59 H 1.0082 0.7791 -2.0050 H 1 LIG1 0.0347 60 H 2.1809 1.1508 3.0032 H 1 LIG1 0.0654 61 H 2.0563 2.8231 -1.4715 H 1 LIG1 0.0700 62 H 3.6243 2.0294 -1.3590 H 1 LIG1 0.0700 @BOND 1 1 13 2 2 2 29 1 3 2 32 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 13 am 8 4 48 1 9 4 49 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 33 1 14 6 11 1 15 6 12 1 16 6 13 1 17 7 9 1 18 7 34 1 19 7 35 1 20 8 36 1 21 8 37 1 22 9 38 1 23 9 39 1 24 10 14 1 25 10 40 1 26 10 41 1 27 11 15 ar 28 11 17 ar 29 12 16 ar 30 12 18 ar 31 14 19 1 32 14 42 1 33 14 43 1 34 15 20 ar 35 15 44 1 36 16 21 ar 37 16 45 1 38 17 22 ar 39 17 46 1 40 18 23 ar 41 18 47 1 42 19 24 ar 43 19 25 ar 44 20 26 ar 45 20 50 1 46 21 27 ar 47 21 51 1 48 22 26 ar 49 22 52 1 50 23 27 ar 51 23 53 1 52 24 28 ar 53 24 54 1 54 25 31 ar 55 25 55 1 56 26 56 1 57 27 57 1 58 28 29 ar 59 28 30 1 60 29 31 ar 61 30 32 1 62 30 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @MOLECULE RASAGILINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1873 1.4556 0.0510 N.3 1 LIG1 -0.2989 2 C 0.3894 0.0134 0.1194 C.3 1 LIG1 0.0342 3 C -0.7952 -0.6849 -0.6003 C.3 1 LIG1 -0.0294 4 C -1.7100 -1.2987 0.4847 C.3 1 LIG1 -0.0257 5 C 0.3107 -0.5422 1.5229 C.ar 1 LIG1 -0.0273 6 C -0.8598 -1.2669 1.7233 C.ar 1 LIG1 -0.0426 7 C 1.2641 -0.4124 2.5506 C.ar 1 LIG1 -0.0568 8 C -1.1430 -1.8781 2.9575 C.ar 1 LIG1 -0.0583 9 C 1.4155 2.1999 0.2748 C.3 1 LIG1 0.0586 10 C 0.9963 -1.0194 3.7975 C.ar 1 LIG1 -0.0614 11 C -0.2009 -1.7454 4.0008 C.ar 1 LIG1 -0.0615 12 C 1.1924 3.6455 0.1280 C.1 1 LIG1 -0.0902 13 C 1.0186 4.8480 0.0054 C.1 1 LIG1 -0.1179 14 H 1.3303 -0.2643 -0.3581 H 1 LIG1 0.0510 15 H -1.3352 -0.0503 -1.3045 H 1 LIG1 0.0287 16 H -0.3826 -1.5075 -1.1858 H 1 LIG1 0.0287 17 H -2.5978 -0.6860 0.6441 H 1 LIG1 0.0314 18 H -2.0236 -2.3132 0.2369 H 1 LIG1 0.0314 19 H -0.2335 1.7097 -0.8311 H 1 LIG1 0.1234 20 H 2.1825 0.1325 2.3938 H 1 LIG1 0.0621 21 H -2.0555 -2.4373 3.1032 H 1 LIG1 0.0620 22 H 1.8026 2.0206 1.2767 H 1 LIG1 0.0561 23 H 2.1786 1.9010 -0.4446 H 1 LIG1 0.0561 24 H 1.7123 -0.9306 4.6011 H 1 LIG1 0.0618 25 H -0.3932 -2.2057 4.9587 H 1 LIG1 0.0618 26 H 0.8636 5.8983 -0.0992 H 1 LIG1 0.1228 @BOND 1 1 9 1 2 1 19 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 14 1 7 3 4 1 8 3 15 1 9 3 16 1 10 4 6 1 11 4 17 1 12 4 18 1 13 5 6 ar 14 5 7 ar 15 6 8 ar 16 7 10 ar 17 7 20 1 18 8 11 ar 19 8 21 1 20 9 12 1 21 9 22 1 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 25 1 26 12 13 3 27 13 26 1 @MOLECULE RASAGILINE 26 27 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3377 1.3599 -0.0264 N.3 1 LIG1 -0.2989 2 C -0.7688 0.6523 0.6053 C.3 1 LIG1 0.0342 3 C -1.3039 -0.4096 -0.3917 C.3 1 LIG1 -0.0294 4 C -0.8294 -1.7978 0.0965 C.3 1 LIG1 -0.0257 5 C -0.3433 -0.1793 1.7933 C.ar 1 LIG1 -0.0273 6 C -0.3725 -1.5400 1.5046 C.ar 1 LIG1 -0.0426 7 C 0.0321 0.2798 3.0700 C.ar 1 LIG1 -0.0568 8 C -0.0145 -2.5023 2.4651 C.ar 1 LIG1 -0.0583 9 C 0.5475 2.6687 0.5705 C.3 1 LIG1 0.0586 10 C 0.3954 -0.6727 4.0476 C.ar 1 LIG1 -0.0614 11 C 0.3747 -2.0550 3.7465 C.ar 1 LIG1 -0.0615 12 C 1.6621 3.3739 -0.0788 C.1 1 LIG1 -0.0902 13 C 2.5929 3.9617 -0.6073 C.1 1 LIG1 -0.1179 14 H -1.5681 1.3441 0.8760 H 1 LIG1 0.0510 15 H -2.3930 -0.3942 -0.3327 H 1 LIG1 0.0287 16 H -1.0525 -0.2148 -1.4355 H 1 LIG1 0.0287 17 H -1.6246 -2.5431 0.0612 H 1 LIG1 0.0314 18 H 0.0138 -2.1564 -0.4945 H 1 LIG1 0.0314 19 H 1.1812 0.8187 0.1004 H 1 LIG1 0.1234 20 H 0.0389 1.3332 3.3051 H 1 LIG1 0.0621 21 H -0.0395 -3.5563 2.2306 H 1 LIG1 0.0620 22 H -0.3489 3.2814 0.4689 H 1 LIG1 0.0561 23 H 0.7819 2.5822 1.6303 H 1 LIG1 0.0561 24 H 0.6886 -0.3433 5.0335 H 1 LIG1 0.0618 25 H 0.6537 -2.7732 4.5034 H 1 LIG1 0.0618 26 H 3.4054 4.4733 -1.0724 H 1 LIG1 0.1228 @BOND 1 1 9 1 2 1 19 1 3 1 2 1 4 2 3 1 5 2 5 1 6 2 14 1 7 3 4 1 8 3 15 1 9 3 16 1 10 4 6 1 11 4 17 1 12 4 18 1 13 5 6 ar 14 5 7 ar 15 6 8 ar 16 7 10 ar 17 7 20 1 18 8 11 ar 19 8 21 1 20 9 12 1 21 9 22 1 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 25 1 26 12 13 3 27 13 26 1 @MOLECULE SITAGLIPTIN 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.8648 -1.9131 -3.0501 F 1 LIG1 -0.1632 2 F 1.7618 -0.4388 -4.1881 F 1 LIG1 -0.1632 3 F 3.9194 -0.4202 -4.2004 F 1 LIG1 -0.1632 4 F -2.3126 7.5212 -0.2041 F 1 LIG1 -0.2051 5 F -7.6471 6.1584 0.2784 F 1 LIG1 -0.2025 6 F -6.8834 8.8174 0.3215 F 1 LIG1 -0.2024 7 O -2.2365 1.7022 0.0504 O.2 1 LIG1 -0.2755 8 N -0.0482 1.2595 0.3957 N.am 1 LIG1 -0.2924 9 N 1.7993 0.3347 -1.3931 N.ar 1 LIG1 -0.3048 10 N 3.4371 1.7327 -0.7578 N.ar 1 LIG1 -0.1324 11 N -3.0957 3.8617 2.0383 N.3 1 LIG1 -0.3265 12 N 3.8509 1.0791 -1.9030 N.ar 1 LIG1 -0.1250 13 C -0.1520 -0.1527 -0.0096 C.3 1 LIG1 0.0332 14 C 0.5101 -0.3336 -1.3873 C.3 1 LIG1 0.0422 15 C 1.3490 1.6663 0.6563 C.3 1 LIG1 0.0746 16 C 2.2160 1.2575 -0.5068 C.ar 1 LIG1 0.1512 17 C -0.9291 3.5527 0.8581 C.3 1 LIG1 0.0396 18 C -2.1974 4.4266 1.0432 C.3 1 LIG1 0.0172 19 C -1.1204 2.0896 0.3978 C.2 1 LIG1 0.2175 20 C -2.9590 4.7279 -0.2669 C.3 1 LIG1 -0.0092 21 C 2.8401 0.2708 -2.2459 C.ar 1 LIG1 0.2376 22 C -4.0038 5.8212 -0.1102 C.ar 1 LIG1 -0.0078 23 C 2.8465 -0.6383 -3.4390 C.3 1 LIG1 0.4524 24 C -3.6183 7.1796 -0.0879 C.ar 1 LIG1 0.1295 25 C -5.3684 5.4821 0.0132 C.ar 1 LIG1 -0.0176 26 C -6.3400 6.4914 0.1590 C.ar 1 LIG1 0.1588 27 C -4.5910 8.1879 0.0577 C.ar 1 LIG1 0.0119 28 C -5.9512 7.8451 0.1812 C.ar 1 LIG1 0.1611 29 H 0.3633 -0.7661 0.7313 H 1 LIG1 0.0482 30 H -1.1784 -0.5216 -0.0326 H 1 LIG1 0.0482 31 H -0.1084 0.1054 -2.1711 H 1 LIG1 0.0508 32 H 0.6442 -1.3905 -1.6187 H 1 LIG1 0.0508 33 H 1.4844 2.7343 0.8171 H 1 LIG1 0.0545 34 H 1.7081 1.1656 1.5560 H 1 LIG1 0.0545 35 H -0.3962 3.5381 1.8097 H 1 LIG1 0.0374 36 H -0.2716 4.0485 0.1431 H 1 LIG1 0.0374 37 H -1.8554 5.3804 1.4466 H 1 LIG1 0.0466 38 H -2.2530 5.0444 -1.0357 H 1 LIG1 0.0329 39 H -3.4405 3.8317 -0.6582 H 1 LIG1 0.0329 40 H -3.8772 4.4850 2.1841 H 1 LIG1 0.1185 41 H -2.6212 3.7794 2.9260 H 1 LIG1 0.1185 42 H -5.6738 4.4459 -0.0012 H 1 LIG1 0.0651 43 H -4.2927 9.2257 0.0749 H 1 LIG1 0.0676 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 4 24 1 5 5 26 1 6 6 28 1 7 7 19 2 8 8 13 1 9 8 15 1 10 8 19 am 11 9 14 1 12 9 16 ar 13 9 21 ar 14 10 12 ar 15 10 16 ar 16 11 40 1 17 11 41 1 18 11 18 1 19 12 21 ar 20 13 14 1 21 13 29 1 22 13 30 1 23 14 31 1 24 14 32 1 25 15 16 1 26 15 33 1 27 15 34 1 28 17 18 1 29 17 19 1 30 17 35 1 31 17 36 1 32 18 20 1 33 18 37 1 34 20 22 1 35 20 38 1 36 20 39 1 37 21 23 1 38 22 24 ar 39 22 25 ar 40 24 27 ar 41 25 26 ar 42 25 42 1 43 26 28 ar 44 27 28 ar 45 27 43 1 @MOLECULE SITAGLIPTIN 43 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 3.4312 -2.0423 -1.8125 F 1 LIG1 -0.1632 2 F 1.8538 -1.5478 -3.2097 F 1 LIG1 -0.1632 3 F 3.9198 -1.3033 -3.7820 F 1 LIG1 -0.1632 4 F -5.6879 4.0600 0.6088 F 1 LIG1 -0.2051 5 F -4.8748 9.5178 0.9262 F 1 LIG1 -0.2025 6 F -7.4392 8.5047 0.6940 F 1 LIG1 -0.2024 7 O -1.8026 2.1014 0.2506 O.2 1 LIG1 -0.2755 8 N 0.4548 2.1484 0.1828 N.am 1 LIG1 -0.2924 9 N 2.1593 0.6110 -1.2956 N.ar 1 LIG1 -0.3048 10 N 3.5094 2.3015 -1.8962 N.ar 1 LIG1 -0.1324 11 N -3.0849 4.2026 -1.4865 N.3 1 LIG1 -0.3265 12 N 3.8735 1.1828 -2.6215 N.ar 1 LIG1 -0.1250 13 C 0.6116 0.7416 0.5901 C.3 1 LIG1 0.0332 14 C 1.0769 -0.0855 -0.6223 C.3 1 LIG1 0.0422 15 C 1.7493 2.7781 -0.1525 C.3 1 LIG1 0.0746 16 C 2.4883 1.9058 -1.1344 C.ar 1 LIG1 0.1512 17 C -0.8377 4.2009 -0.4204 C.3 1 LIG1 0.0396 18 C -2.2377 4.8636 -0.5061 C.3 1 LIG1 0.0172 19 C -0.7633 2.7239 0.0295 C.2 1 LIG1 0.2175 20 C -2.9655 4.9764 0.8520 C.3 1 LIG1 -0.0092 21 C 3.0357 0.2116 -2.2373 C.ar 1 LIG1 0.2376 22 C -4.1664 5.9088 0.8084 C.ar 1 LIG1 -0.0078 23 C 3.0602 -1.1910 -2.7686 C.3 1 LIG1 0.4524 24 C -5.4777 5.3956 0.6903 C.ar 1 LIG1 0.1295 25 C -3.9703 7.3041 0.8884 C.ar 1 LIG1 -0.0176 26 C -5.0723 8.1803 0.8498 C.ar 1 LIG1 0.1588 27 C -6.5788 6.2733 0.6520 C.ar 1 LIG1 0.0119 28 C -6.3776 7.6646 0.7316 C.ar 1 LIG1 0.1611 29 H 1.3601 0.6891 1.3824 H 1 LIG1 0.0482 30 H -0.2957 0.3102 1.0152 H 1 LIG1 0.0482 31 H 0.2597 -0.2180 -1.3323 H 1 LIG1 0.0508 32 H 1.4147 -1.0746 -0.3121 H 1 LIG1 0.0508 33 H 1.6706 3.7774 -0.5764 H 1 LIG1 0.0545 34 H 2.3486 2.8713 0.7538 H 1 LIG1 0.0545 35 H -0.2235 4.7936 0.2585 H 1 LIG1 0.0374 36 H -0.3710 4.2737 -1.4035 H 1 LIG1 0.0374 37 H -2.0763 5.8776 -0.8740 H 1 LIG1 0.0466 38 H -3.2774 3.9970 1.2148 H 1 LIG1 0.0329 39 H -2.2740 5.3613 1.6025 H 1 LIG1 0.0329 40 H -3.9745 4.6772 -1.5479 H 1 LIG1 0.1185 41 H -2.6628 4.2541 -2.4026 H 1 LIG1 0.1185 42 H -2.9720 7.7067 0.9787 H 1 LIG1 0.0651 43 H -7.5796 5.8778 0.5607 H 1 LIG1 0.0676 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 4 24 1 5 5 26 1 6 6 28 1 7 7 19 2 8 8 13 1 9 8 15 1 10 8 19 am 11 9 14 1 12 9 16 ar 13 9 21 ar 14 10 12 ar 15 10 16 ar 16 11 40 1 17 11 41 1 18 11 18 1 19 12 21 ar 20 13 14 1 21 13 29 1 22 13 30 1 23 14 31 1 24 14 32 1 25 15 16 1 26 15 33 1 27 15 34 1 28 17 18 1 29 17 19 1 30 17 35 1 31 17 36 1 32 18 20 1 33 18 37 1 34 20 22 1 35 20 38 1 36 20 39 1 37 21 23 1 38 22 24 ar 39 22 25 ar 40 24 27 ar 41 25 26 ar 42 25 42 1 43 26 28 ar 44 27 28 ar 45 27 43 1 @MOLECULE HYDROXYAMPHETAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0943 1.5554 -0.0845 C.3 1 LIG1 -0.0127 2 C -0.1356 0.3458 0.8424 C.3 1 LIG1 0.0060 3 C 1.4729 2.1738 0.0700 C.ar 1 LIG1 -0.0457 4 C 0.8272 -0.8225 0.5779 C.3 1 LIG1 -0.0496 5 N -1.4949 -0.1290 0.6643 N.3 1 LIG1 -0.3272 6 C 2.4709 1.9422 -0.9004 C.ar 1 LIG1 -0.0551 7 C 1.7619 2.9845 1.1877 C.ar 1 LIG1 -0.0551 8 C 3.7489 2.5153 -0.7521 C.ar 1 LIG1 -0.0199 9 C 3.0399 3.5579 1.3359 C.ar 1 LIG1 -0.0199 10 C 4.0345 3.3233 0.3658 C.ar 1 LIG1 0.1169 11 O 5.2736 3.8768 0.5066 O.3 1 LIG1 -0.5068 12 H -0.0545 1.2639 -1.1255 H 1 LIG1 0.0328 13 H -0.6474 2.3287 0.1212 H 1 LIG1 0.0328 14 H -0.0296 0.6637 1.8802 H 1 LIG1 0.0459 15 H 0.6094 -1.6696 1.2292 H 1 LIG1 0.0245 16 H 0.7593 -1.1686 -0.4541 H 1 LIG1 0.0245 17 H 1.8617 -0.5324 0.7628 H 1 LIG1 0.0245 18 H -1.6764 -0.8928 1.2999 H 1 LIG1 0.1185 19 H -2.1484 0.6043 0.9003 H 1 LIG1 0.1185 20 H 2.2611 1.3216 -1.7594 H 1 LIG1 0.0621 21 H 1.0039 3.1673 1.9353 H 1 LIG1 0.0621 22 H 4.5095 2.3334 -1.4972 H 1 LIG1 0.0654 23 H 3.2520 4.1766 2.1957 H 1 LIG1 0.0654 24 H 5.3607 4.4000 1.2884 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 13 1 5 2 4 1 6 2 5 1 7 2 14 1 8 3 6 ar 9 3 7 ar 10 4 15 1 11 4 16 1 12 4 17 1 13 5 18 1 14 5 19 1 15 6 8 ar 16 6 20 1 17 7 9 ar 18 7 21 1 19 8 10 ar 20 8 22 1 21 9 10 ar 22 9 23 1 23 10 11 1 24 11 24 1 @MOLECULE HYDROXYAMPHETAMINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1391 1.6432 0.7125 C.3 1 LIG1 -0.0127 2 C -0.1290 0.2431 0.1270 C.3 1 LIG1 0.0060 3 C 1.5112 2.1881 0.3554 C.ar 1 LIG1 -0.0457 4 C 0.8426 -0.8326 0.6376 C.3 1 LIG1 -0.0496 5 N -1.4804 -0.1573 0.4707 N.3 1 LIG1 -0.3272 6 C 1.7563 2.6897 -0.9402 C.ar 1 LIG1 -0.0551 7 C 2.5467 2.1962 1.3140 C.ar 1 LIG1 -0.0551 8 C 3.0281 3.1936 -1.2757 C.ar 1 LIG1 -0.0199 9 C 3.8187 2.6999 0.9784 C.ar 1 LIG1 -0.0199 10 C 4.0600 3.1989 -0.3170 C.ar 1 LIG1 0.1169 11 O 5.2911 3.6872 -0.6452 O.3 1 LIG1 -0.5068 12 H -0.6093 2.3488 0.3486 H 1 LIG1 0.0328 13 H 0.0318 1.6227 1.7982 H 1 LIG1 0.0328 14 H -0.0645 0.2905 -0.9606 H 1 LIG1 0.0459 15 H 0.5979 -1.8131 0.2277 H 1 LIG1 0.0245 16 H 1.8691 -0.6093 0.3461 H 1 LIG1 0.0245 17 H 0.8161 -0.9093 1.7253 H 1 LIG1 0.0245 18 H -1.6880 -1.0534 0.0534 H 1 LIG1 0.1185 19 H -2.1421 0.5010 0.0845 H 1 LIG1 0.1185 20 H 0.9696 2.6878 -1.6805 H 1 LIG1 0.0621 21 H 2.3702 1.8129 2.3083 H 1 LIG1 0.0621 22 H 3.2102 3.5755 -2.2695 H 1 LIG1 0.0654 23 H 4.6055 2.7005 1.7184 H 1 LIG1 0.0654 24 H 5.9098 3.6455 0.0676 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 1 13 1 5 2 4 1 6 2 5 1 7 2 14 1 8 3 6 ar 9 3 7 ar 10 4 15 1 11 4 16 1 12 4 17 1 13 5 18 1 14 5 19 1 15 6 8 ar 16 6 20 1 17 7 9 ar 18 7 21 1 19 8 10 ar 20 8 22 1 21 9 10 ar 22 9 23 1 23 10 11 1 24 11 24 1 @MOLECULE DEXPANTHENOL 33 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.0277 1.4572 1.1243 O.3 1 LIG1 -0.3944 2 C -0.0490 0.0936 0.7546 C.3 1 LIG1 0.0521 3 C -1.5033 -0.4549 0.7612 C.3 1 LIG1 0.0227 4 C -1.4669 -1.9460 0.2765 C.3 1 LIG1 0.1380 5 C -2.1022 -0.3221 2.1836 C.3 1 LIG1 -0.0549 6 C -2.3559 0.3901 -0.2179 C.3 1 LIG1 -0.0549 7 O -0.6798 -2.7406 1.1443 O.3 1 LIG1 -0.3820 8 C -2.8395 -2.6242 0.1144 C.2 1 LIG1 0.2423 9 O -3.4907 -2.9617 1.1040 O.2 1 LIG1 -0.2730 10 N -3.2577 -2.8376 -1.1431 N.am 1 LIG1 -0.3131 11 C -4.5322 -3.4434 -1.5098 C.3 1 LIG1 0.0137 12 C -5.6760 -2.4172 -1.4635 C.3 1 LIG1 -0.0141 13 C -7.0243 -3.0254 -1.8702 C.3 1 LIG1 0.0456 14 O -8.0298 -2.0365 -1.8161 O.3 1 LIG1 -0.3950 15 H 0.9343 1.7237 1.1073 H 1 LIG1 0.2094 16 H 0.3949 -0.0139 -0.2359 H 1 LIG1 0.0563 17 H 0.5826 -0.4695 1.4424 H 1 LIG1 0.0563 18 H -0.9668 -1.9778 -0.6932 H 1 LIG1 0.0696 19 H -3.1397 -0.6520 2.2252 H 1 LIG1 0.0237 20 H -1.5395 -0.9018 2.9153 H 1 LIG1 0.0237 21 H -2.0961 0.7141 2.5228 H 1 LIG1 0.0237 22 H -3.3984 0.0712 -0.2350 H 1 LIG1 0.0237 23 H -2.3620 1.4449 0.0577 H 1 LIG1 0.0237 24 H -1.9739 0.3219 -1.2369 H 1 LIG1 0.0237 25 H -1.1185 -2.7800 1.9811 H 1 LIG1 0.2105 26 H -2.6559 -2.5456 -1.8994 H 1 LIG1 0.1488 27 H -4.4368 -3.8479 -2.5178 H 1 LIG1 0.0463 28 H -4.7490 -4.2894 -0.8552 H 1 LIG1 0.0463 29 H -5.7574 -2.0030 -0.4574 H 1 LIG1 0.0302 30 H -5.4404 -1.5808 -2.1232 H 1 LIG1 0.0302 31 H -6.9759 -3.4288 -2.8822 H 1 LIG1 0.0557 32 H -7.2938 -3.8446 -1.2027 H 1 LIG1 0.0557 33 H -8.8535 -2.4290 -2.0629 H 1 LIG1 0.2094 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 16 1 5 2 17 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 7 1 10 4 8 1 11 4 18 1 12 5 19 1 13 5 20 1 14 5 21 1 15 6 22 1 16 6 23 1 17 6 24 1 18 7 25 1 19 8 9 2 20 8 10 am 21 10 11 1 22 10 26 1 23 11 12 1 24 11 27 1 25 11 28 1 26 12 13 1 27 12 29 1 28 12 30 1 29 13 14 1 30 13 31 1 31 13 32 1 32 14 33 1 @MOLECULE DEXPANTHENOL 33 32 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.7669 0.3231 2.0508 O.3 1 LIG1 -0.3944 2 C 0.2390 -0.4859 1.0172 C.3 1 LIG1 0.0521 3 C -1.2972 -0.3227 0.8428 C.3 1 LIG1 0.0227 4 C -1.7734 -1.3139 -0.2770 C.3 1 LIG1 0.1380 5 C -1.9858 -0.6816 2.1831 C.3 1 LIG1 -0.0549 6 C -1.6242 1.1507 0.4936 C.3 1 LIG1 -0.0549 7 O -1.1637 -1.0127 -1.5201 O.3 1 LIG1 -0.3820 8 C -3.2974 -1.4004 -0.4915 C.2 1 LIG1 0.2423 9 O -3.9285 -0.4414 -0.9371 O.2 1 LIG1 -0.2730 10 N -3.8760 -2.5743 -0.1915 N.am 1 LIG1 -0.3131 11 C -5.2971 -2.8688 -0.3345 C.3 1 LIG1 0.0137 12 C -5.6511 -3.2585 -1.7788 C.3 1 LIG1 -0.0141 13 C -7.1386 -3.5951 -1.9455 C.3 1 LIG1 0.0456 14 O -7.4004 -3.9539 -3.2851 O.3 1 LIG1 -0.3950 15 H 1.6997 0.1798 2.1013 H 1 LIG1 0.2094 16 H 0.7649 -0.2266 0.0980 H 1 LIG1 0.0563 17 H 0.4901 -1.5236 1.2401 H 1 LIG1 0.0563 18 H -1.4251 -2.3134 -0.0107 H 1 LIG1 0.0696 19 H -3.0678 -0.5572 2.1347 H 1 LIG1 0.0237 20 H -1.7853 -1.7149 2.4679 H 1 LIG1 0.0237 21 H -1.6404 -0.0458 2.9987 H 1 LIG1 0.0237 22 H -2.6963 1.3295 0.4247 H 1 LIG1 0.0237 23 H -1.2488 1.8342 1.2554 H 1 LIG1 0.0237 24 H -1.1773 1.4496 -0.4547 H 1 LIG1 0.0237 25 H -0.2264 -1.0041 -1.4061 H 1 LIG1 0.2105 26 H -3.2883 -3.3176 0.1567 H 1 LIG1 0.1488 27 H -5.5418 -3.6885 0.3415 H 1 LIG1 0.0463 28 H -5.8926 -2.0130 -0.0117 H 1 LIG1 0.0463 29 H -5.3893 -2.4425 -2.4540 H 1 LIG1 0.0302 30 H -5.0481 -4.1157 -2.0819 H 1 LIG1 0.0302 31 H -7.4221 -4.4222 -1.2938 H 1 LIG1 0.0557 32 H -7.7588 -2.7390 -1.6780 H 1 LIG1 0.0557 33 H -8.3210 -4.1500 -3.3713 H 1 LIG1 0.2094 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 16 1 5 2 17 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 7 1 10 4 8 1 11 4 18 1 12 5 19 1 13 5 20 1 14 5 21 1 15 6 22 1 16 6 23 1 17 6 24 1 18 7 25 1 19 8 9 2 20 8 10 am 21 10 11 1 22 10 26 1 23 11 12 1 24 11 27 1 25 11 28 1 26 12 13 1 27 12 29 1 28 12 30 1 29 13 14 1 30 13 31 1 31 13 32 1 32 14 33 1 @MOLECULE TYROSINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CG -0.3007 1.2418 -0.0243 C.ar 1 TYR1 -0.0451 2 CD1 0.2064 0.0133 0.4483 C.ar 1 TYR1 -0.0551 3 CD2 0.5932 2.2583 -0.4237 C.ar 1 TYR1 -0.0551 4 CE1 1.5971 -0.1966 0.5241 C.ar 1 TYR1 -0.0199 5 CE2 1.9839 2.0483 -0.3478 C.ar 1 TYR1 -0.0199 6 CZ 2.4867 0.8205 0.1265 C.ar 1 TYR1 0.1169 7 OH 3.8333 0.6143 0.2018 O.3 1 TYR1 -0.5068 8 CB -1.8026 1.4658 -0.0976 C.3 1 TYR1 -0.0020 9 CA -2.5111 1.6771 1.2578 C.3 1 TYR1 0.1072 10 C -1.9841 2.9185 1.9930 C.2 1 TYR1 0.3220 11 N -3.9580 1.7560 1.0566 N.3 1 TYR1 -0.3181 12 O -0.8868 2.7423 2.7824 O.3 1 TYR1 -0.4795 13 OXT -2.5286 4.0133 1.8575 O.2 1 TYR1 -0.2492 14 HD1 -0.4703 -0.7702 0.7565 H 1 TYR1 0.0621 15 HD2 0.2159 3.2037 -0.7852 H 1 TYR1 0.0621 16 HE1 1.9796 -1.1389 0.8882 H 1 TYR1 0.0654 17 HE2 2.6604 2.8328 -0.6539 H 1 TYR1 0.0654 18 HH 4.3402 1.3566 -0.0893 H 1 TYR1 0.2921 19 HB1 -2.0037 2.3127 -0.7559 H 1 TYR1 0.0334 20 HB2 -2.2361 0.5985 -0.5979 H 1 TYR1 0.0334 21 HA -2.3135 0.8128 1.8928 H 1 TYR1 0.0577 22 H1 -4.4487 1.8568 1.9337 H 1 TYR1 0.1190 23 H2 -4.2077 2.5580 0.4952 H 1 TYR1 0.1190 24 H -0.6134 3.5460 3.1965 H 1 TYR1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 14 1 6 3 5 ar 7 3 15 1 8 4 6 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 18 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 2 22 11 22 1 23 11 23 1 24 12 24 1 @MOLECULE TYROSINE 24 24 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CG 0.2584 1.3067 1.3229 C.ar 1 TYR1 -0.0451 2 CD1 1.1810 2.2337 0.7931 C.ar 1 TYR1 -0.0551 3 CD2 0.2894 -0.0347 0.8874 C.ar 1 TYR1 -0.0551 4 CE1 2.1258 1.8220 -0.1669 C.ar 1 TYR1 -0.0199 5 CE2 1.2344 -0.4465 -0.0725 C.ar 1 TYR1 -0.0199 6 CZ 2.1533 0.4821 -0.6004 C.ar 1 TYR1 0.1169 7 OH 3.0696 0.0867 -1.5308 O.3 1 TYR1 -0.5068 8 CB -0.7673 1.7474 2.3547 C.3 1 TYR1 -0.0020 9 CA -2.2103 1.8903 1.8261 C.3 1 TYR1 0.1072 10 C -2.3130 2.9262 0.7007 C.2 1 TYR1 0.3220 11 N -3.1216 2.2258 2.9186 N.3 1 TYR1 -0.3181 12 O -2.0299 4.2227 1.0171 O.3 1 TYR1 -0.4795 13 OXT -2.6308 2.5768 -0.4337 O.2 1 TYR1 -0.2492 14 HD1 1.1646 3.2640 1.1175 H 1 TYR1 0.0621 15 HD2 -0.4135 -0.7510 1.2871 H 1 TYR1 0.0621 16 HE1 2.8286 2.5362 -0.5704 H 1 TYR1 0.0654 17 HE2 1.2496 -1.4755 -0.4007 H 1 TYR1 0.0654 18 HH 3.0024 -0.8291 -1.7532 H 1 TYR1 0.2921 19 HB1 -0.7507 1.0170 3.1647 H 1 TYR1 0.0334 20 HB2 -0.4402 2.6871 2.8034 H 1 TYR1 0.0334 21 HA -2.5236 0.9279 1.4192 H 1 TYR1 0.0577 22 H1 -4.0835 2.2264 2.6105 H 1 TYR1 0.1190 23 H2 -3.0645 1.5550 3.6713 H 1 TYR1 0.1190 24 H -2.1150 4.7964 0.2719 H 1 TYR1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 8 1 4 2 4 ar 5 2 14 1 6 3 5 ar 7 3 15 1 8 4 6 ar 9 4 16 1 10 5 6 ar 11 5 17 1 12 6 7 1 13 7 18 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 13 2 22 11 22 1 23 11 23 1 24 12 24 1 @MOLECULE HEXOCYCLIUM 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2490 1.6140 -0.0287 C.3 1 LIG1 0.1063 2 C 0.0601 0.1383 0.4157 C.3 1 LIG1 0.0326 3 O 0.9778 2.3195 0.0670 O.3 1 LIG1 -0.3824 4 C -1.1734 2.3593 1.0068 C.3 1 LIG1 -0.0067 5 C -0.8396 1.7155 -1.4507 C.ar 1 LIG1 -0.0146 6 N 0.9962 -0.7141 -0.3481 N.3 1 LIG1 -0.2893 7 C -2.6462 1.8722 1.0564 C.3 1 LIG1 -0.0472 8 C -0.6095 2.4011 2.4567 C.3 1 LIG1 -0.0472 9 C -1.8636 0.8353 -1.8796 C.ar 1 LIG1 -0.0558 10 C -0.3811 2.7002 -2.3613 C.ar 1 LIG1 -0.0558 11 C 2.3771 -0.2482 -0.3987 C.3 1 LIG1 0.0395 12 C 0.5600 -1.1529 -1.6668 C.3 1 LIG1 0.0395 13 C -3.5107 2.7089 2.0155 C.3 1 LIG1 -0.0527 14 C -1.4723 3.2622 3.3916 C.3 1 LIG1 -0.0527 15 C -2.4024 0.9248 -3.1771 C.ar 1 LIG1 -0.0614 16 C -0.9188 2.7907 -3.6597 C.ar 1 LIG1 -0.0614 17 C 3.3241 -1.3417 -0.9319 C.3 1 LIG1 -0.0175 18 C 1.4734 -2.2632 -2.2237 C.3 1 LIG1 -0.0175 19 C -2.9170 2.7504 3.4285 C.3 1 LIG1 -0.0530 20 C -1.9286 1.9021 -4.0700 C.ar 1 LIG1 -0.0617 21 N 2.9110 -1.8536 -2.2751 N.4 1 LIG1 0.2408 22 C 3.1370 -0.8282 -3.3316 C.3 1 LIG1 -0.0414 23 C 3.7366 -3.0438 -2.6086 C.3 1 LIG1 -0.0414 24 H -0.8823 -0.4015 0.5014 H 1 LIG1 0.0458 25 H 0.4446 0.1668 1.4337 H 1 LIG1 0.0458 26 H 0.8039 3.2383 -0.0677 H 1 LIG1 0.2107 27 H -1.2220 3.3971 0.6707 H 1 LIG1 0.0332 28 H -3.1142 1.9397 0.0770 H 1 LIG1 0.0269 29 H -2.6849 0.8238 1.3533 H 1 LIG1 0.0269 30 H -0.5598 1.3959 2.8743 H 1 LIG1 0.0269 31 H 0.4078 2.7917 2.4752 H 1 LIG1 0.0269 32 H -2.2470 0.0779 -1.2128 H 1 LIG1 0.0621 33 H 0.3892 3.4032 -2.0825 H 1 LIG1 0.0621 34 H 2.4562 0.6416 -1.0220 H 1 LIG1 0.0479 35 H 2.7020 0.0452 0.6002 H 1 LIG1 0.0479 36 H -0.4574 -1.5396 -1.6064 H 1 LIG1 0.0479 37 H 0.5387 -0.3148 -2.3612 H 1 LIG1 0.0479 38 H -3.6011 3.7253 1.6300 H 1 LIG1 0.0265 39 H -4.5223 2.3035 2.0512 H 1 LIG1 0.0265 40 H -1.0515 3.2539 4.3975 H 1 LIG1 0.0265 41 H -1.4556 4.3004 3.0577 H 1 LIG1 0.0265 42 H -3.1811 0.2433 -3.4864 H 1 LIG1 0.0618 43 H -0.5563 3.5457 -4.3417 H 1 LIG1 0.0618 44 H 4.3457 -0.9609 -0.9724 H 1 LIG1 0.0828 45 H 3.3341 -2.1658 -0.2161 H 1 LIG1 0.0828 46 H 1.3695 -3.1443 -1.5877 H 1 LIG1 0.0828 47 H 1.1319 -2.5619 -3.2160 H 1 LIG1 0.0828 48 H -3.5239 3.3901 4.0701 H 1 LIG1 0.0265 49 H -2.9439 1.7529 3.8689 H 1 LIG1 0.0265 50 H -2.3415 1.9728 -5.0656 H 1 LIG1 0.0618 51 H 2.8547 -1.2110 -4.3135 H 1 LIG1 0.0778 52 H 2.5661 0.0846 -3.1672 H 1 LIG1 0.0778 53 H 4.1894 -0.5447 -3.3812 H 1 LIG1 0.0778 54 H 3.4595 -3.4567 -3.5799 H 1 LIG1 0.0778 55 H 4.7972 -2.7902 -2.6464 H 1 LIG1 0.0778 56 H 3.6151 -3.8364 -1.8687 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 24 1 7 2 25 1 8 3 26 1 9 4 7 1 10 4 8 1 11 4 27 1 12 5 9 ar 13 5 10 ar 14 6 11 1 15 6 12 1 16 7 13 1 17 7 28 1 18 7 29 1 19 8 14 1 20 8 30 1 21 8 31 1 22 9 15 ar 23 9 32 1 24 10 16 ar 25 10 33 1 26 11 17 1 27 11 34 1 28 11 35 1 29 12 18 1 30 12 36 1 31 12 37 1 32 13 19 1 33 13 38 1 34 13 39 1 35 14 19 1 36 14 40 1 37 14 41 1 38 15 20 ar 39 15 42 1 40 16 20 ar 41 16 43 1 42 17 21 1 43 17 44 1 44 17 45 1 45 18 21 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 21 22 1 52 21 23 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 @MOLECULE HEXOCYCLIUM 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.6589 0.4951 -0.5037 C.3 1 LIG1 0.1063 2 C -0.8480 -0.7906 -0.8560 C.3 1 LIG1 0.0326 3 O -2.9801 -0.0015 -0.3547 O.3 1 LIG1 -0.3824 4 C -1.3358 1.1607 0.8791 C.3 1 LIG1 -0.0067 5 C -1.5676 1.5007 -1.6683 C.ar 1 LIG1 -0.0146 6 N 0.5704 -0.6384 -1.2103 N.3 1 LIG1 -0.2893 7 C -2.2279 2.3931 1.1843 C.3 1 LIG1 -0.0472 8 C -1.3706 0.1837 2.0839 C.3 1 LIG1 -0.0472 9 C -2.6185 1.6339 -2.6095 C.ar 1 LIG1 -0.0558 10 C -0.4141 2.3060 -1.8312 C.ar 1 LIG1 -0.0558 11 C 1.0072 -1.7185 -2.0909 C.3 1 LIG1 0.0395 12 C 1.4568 -0.6319 -0.0473 C.3 1 LIG1 0.0395 13 C -1.8264 3.0818 2.4988 C.3 1 LIG1 -0.0527 14 C -0.9676 0.8785 3.3947 C.3 1 LIG1 -0.0527 15 C -2.5221 2.5528 -3.6723 C.ar 1 LIG1 -0.0614 16 C -0.3169 3.2243 -2.8939 C.ar 1 LIG1 -0.0614 17 C 2.4659 -1.5329 -2.5556 C.3 1 LIG1 -0.0175 18 C 2.9300 -0.4111 -0.4468 C.3 1 LIG1 -0.0175 19 C -1.8566 2.0977 3.6763 C.3 1 LIG1 -0.0530 20 C -1.3723 3.3502 -3.8148 C.ar 1 LIG1 -0.0617 21 N 3.4232 -1.4396 -1.4122 N.4 1 LIG1 0.2408 22 C 3.5897 -2.7611 -0.7461 C.3 1 LIG1 -0.0414 23 C 4.7511 -1.0166 -1.9294 C.3 1 LIG1 -0.0414 24 H -1.3576 -1.2197 -1.7210 H 1 LIG1 0.0458 25 H -0.9547 -1.5493 -0.0803 H 1 LIG1 0.0458 26 H -2.9972 -0.5922 0.3823 H 1 LIG1 0.2107 27 H -0.3240 1.5550 0.8302 H 1 LIG1 0.0332 28 H -2.1682 3.1241 0.3782 H 1 LIG1 0.0269 29 H -3.2747 2.0933 1.2448 H 1 LIG1 0.0269 30 H -2.3690 -0.2387 2.2014 H 1 LIG1 0.0269 31 H -0.6986 -0.6577 1.9233 H 1 LIG1 0.0269 32 H -3.5128 1.0339 -2.5332 H 1 LIG1 0.0621 33 H 0.4144 2.2211 -1.1448 H 1 LIG1 0.0621 34 H 0.8765 -2.6838 -1.6003 H 1 LIG1 0.0479 35 H 0.3715 -1.7445 -2.9770 H 1 LIG1 0.0479 36 H 1.1844 0.1626 0.6395 H 1 LIG1 0.0479 37 H 1.3471 -1.5592 0.5160 H 1 LIG1 0.0479 38 H -0.8256 3.5042 2.3997 H 1 LIG1 0.0265 39 H -2.4958 3.9190 2.6983 H 1 LIG1 0.0265 40 H -1.0331 0.1733 4.2238 H 1 LIG1 0.0265 41 H 0.0759 1.1912 3.3376 H 1 LIG1 0.0265 42 H -3.3326 2.6444 -4.3804 H 1 LIG1 0.0618 43 H 0.5699 3.8310 -3.0033 H 1 LIG1 0.0618 44 H 2.7525 -2.3490 -3.2208 H 1 LIG1 0.0828 45 H 2.5210 -0.6202 -3.1520 H 1 LIG1 0.0828 46 H 3.0172 0.5807 -0.8946 H 1 LIG1 0.0828 47 H 3.5600 -0.3993 0.4440 H 1 LIG1 0.0828 48 H -1.5270 2.5970 4.5879 H 1 LIG1 0.0265 49 H -2.8818 1.7709 3.8550 H 1 LIG1 0.0265 50 H -1.2988 4.0543 -4.6306 H 1 LIG1 0.0618 51 H 4.3021 -2.6961 0.0778 H 1 LIG1 0.0778 52 H 2.6584 -3.1490 -0.3360 H 1 LIG1 0.0778 53 H 3.9680 -3.5067 -1.4470 H 1 LIG1 0.0778 54 H 5.4785 -0.9259 -1.1211 H 1 LIG1 0.0778 55 H 5.1422 -1.7380 -2.6486 H 1 LIG1 0.0778 56 H 4.6968 -0.0494 -2.4316 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 24 1 7 2 25 1 8 3 26 1 9 4 7 1 10 4 8 1 11 4 27 1 12 5 9 ar 13 5 10 ar 14 6 11 1 15 6 12 1 16 7 13 1 17 7 28 1 18 7 29 1 19 8 14 1 20 8 30 1 21 8 31 1 22 9 15 ar 23 9 32 1 24 10 16 ar 25 10 33 1 26 11 17 1 27 11 34 1 28 11 35 1 29 12 18 1 30 12 36 1 31 12 37 1 32 13 19 1 33 13 38 1 34 13 39 1 35 14 19 1 36 14 40 1 37 14 41 1 38 15 20 ar 39 15 42 1 40 16 20 ar 41 16 43 1 42 17 21 1 43 17 44 1 44 17 45 1 45 18 21 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 21 22 1 52 21 23 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 @MOLECULE HEXOCYCLIUM 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2337 1.6016 1.7099 C.3 1 LIG1 0.1063 2 C -0.2761 0.0648 2.0476 C.3 1 LIG1 0.0326 3 O 0.8286 2.1007 2.5059 O.3 1 LIG1 -0.3824 4 C 0.1304 1.9574 0.2301 C.3 1 LIG1 -0.0067 5 C -1.5620 2.2693 2.1320 C.ar 1 LIG1 -0.0146 6 N 0.8420 -0.8451 1.7180 N.3 1 LIG1 -0.2893 7 C -0.8515 1.3886 -0.8252 C.3 1 LIG1 -0.0472 8 C 0.2841 3.4792 -0.0285 C.3 1 LIG1 -0.0472 9 C -1.5697 3.4832 2.8664 C.ar 1 LIG1 -0.0558 10 C -2.8107 1.6941 1.7875 C.ar 1 LIG1 -0.0558 11 C 2.1615 -0.4696 2.2113 C.3 1 LIG1 0.0395 12 C 0.9090 -1.3262 0.3424 C.3 1 LIG1 0.0395 13 C -0.3474 1.6396 -2.2548 C.3 1 LIG1 -0.0527 14 C 0.7815 3.7626 -1.4566 C.3 1 LIG1 -0.0527 15 C -2.7802 4.0931 3.2478 C.ar 1 LIG1 -0.0614 16 C -4.0216 2.3036 2.1680 C.ar 1 LIG1 -0.0614 17 C 3.1661 -1.6327 2.0918 C.3 1 LIG1 -0.0175 18 C 1.8964 -2.5022 0.2029 C.3 1 LIG1 -0.0175 19 C -0.1483 3.1410 -2.5094 C.3 1 LIG1 -0.0530 20 C -4.0081 3.5033 2.9006 C.ar 1 LIG1 -0.0617 21 N 3.2667 -2.1656 0.6982 N.4 1 LIG1 0.2408 22 C 3.9359 -1.1862 -0.2027 C.3 1 LIG1 -0.0414 23 C 4.0869 -3.4051 0.7175 C.3 1 LIG1 -0.0414 24 H -1.1671 -0.3762 1.6056 H 1 LIG1 0.0458 25 H -0.4473 -0.0144 3.1222 H 1 LIG1 0.0458 26 H 0.9209 3.0245 2.3316 H 1 LIG1 0.2107 27 H 1.1121 1.5291 0.0344 H 1 LIG1 0.0332 28 H -1.0143 0.3227 -0.6827 H 1 LIG1 0.0269 29 H -1.8292 1.8583 -0.7209 H 1 LIG1 0.0269 30 H -0.6690 3.9867 0.1246 H 1 LIG1 0.0269 31 H 0.9857 3.9252 0.6761 H 1 LIG1 0.0269 32 H -0.6495 3.9728 3.1467 H 1 LIG1 0.0621 33 H -2.8630 0.7826 1.2129 H 1 LIG1 0.0621 34 H 2.5341 0.4009 1.6722 H 1 LIG1 0.0479 35 H 2.0894 -0.1765 3.2593 H 1 LIG1 0.0479 36 H -0.0772 -1.6677 0.0269 H 1 LIG1 0.0479 37 H 1.1919 -0.5315 -0.3421 H 1 LIG1 0.0479 38 H 0.5925 1.1093 -2.4130 H 1 LIG1 0.0265 39 H -1.0572 1.2335 -2.9761 H 1 LIG1 0.0265 40 H 0.8554 4.8385 -1.6175 H 1 LIG1 0.0265 41 H 1.7892 3.3632 -1.5782 H 1 LIG1 0.0265 42 H -2.7655 5.0171 3.8069 H 1 LIG1 0.0618 43 H -4.9629 1.8504 1.8936 H 1 LIG1 0.0618 44 H 4.1479 -1.3125 2.4440 H 1 LIG1 0.0828 45 H 2.8473 -2.4320 2.7635 H 1 LIG1 0.0828 46 H 1.5044 -3.3491 0.7692 H 1 LIG1 0.0828 47 H 1.9419 -2.8266 -0.8378 H 1 LIG1 0.0828 48 H 0.2588 3.3003 -3.5083 H 1 LIG1 0.0265 49 H -1.1148 3.6461 -2.4850 H 1 LIG1 0.0265 50 H -4.9368 3.9716 3.1921 H 1 LIG1 0.0618 51 H 4.0257 -1.5849 -1.2142 H 1 LIG1 0.0778 52 H 3.3991 -0.2414 -0.2765 H 1 LIG1 0.0778 53 H 4.9428 -0.9573 0.1495 H 1 LIG1 0.0778 54 H 4.1769 -3.8344 -0.2816 H 1 LIG1 0.0778 55 H 5.0949 -3.2056 1.0848 H 1 LIG1 0.0778 56 H 3.6474 -4.1668 1.3633 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 24 1 7 2 25 1 8 3 26 1 9 4 7 1 10 4 8 1 11 4 27 1 12 5 9 ar 13 5 10 ar 14 6 11 1 15 6 12 1 16 7 13 1 17 7 28 1 18 7 29 1 19 8 14 1 20 8 30 1 21 8 31 1 22 9 15 ar 23 9 32 1 24 10 16 ar 25 10 33 1 26 11 17 1 27 11 34 1 28 11 35 1 29 12 18 1 30 12 36 1 31 12 37 1 32 13 19 1 33 13 38 1 34 13 39 1 35 14 19 1 36 14 40 1 37 14 41 1 38 15 20 ar 39 15 42 1 40 16 20 ar 41 16 43 1 42 17 21 1 43 17 44 1 44 17 45 1 45 18 21 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 21 22 1 52 21 23 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 @MOLECULE HEXOCYCLIUM 56 58 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.6242 1.0370 -0.0069 C.3 1 LIG1 0.1063 2 C 0.9475 1.0689 0.0004 C.3 1 LIG1 0.0326 3 O -0.9908 -0.2338 -0.5194 O.3 1 LIG1 -0.3824 4 C -1.2302 2.0382 -1.0612 C.3 1 LIG1 -0.0067 5 C -1.2509 1.2766 1.3826 C.ar 1 LIG1 -0.0146 6 N 1.7304 0.1302 0.8324 N.3 1 LIG1 -0.2893 7 C -1.0780 3.5427 -0.7113 C.3 1 LIG1 -0.0472 8 C -0.7409 1.8097 -2.5211 C.3 1 LIG1 -0.0472 9 C -0.7681 2.2989 2.2365 C.ar 1 LIG1 -0.0558 10 C -2.3388 0.4883 1.8332 C.ar 1 LIG1 -0.0558 11 C 1.5802 -1.2836 0.5071 C.3 1 LIG1 0.0395 12 C 1.6733 0.3270 2.2748 C.3 1 LIG1 0.0395 13 C -1.7766 4.4582 -1.7315 C.3 1 LIG1 -0.0527 14 C -1.4677 2.7160 -3.5263 C.3 1 LIG1 -0.0527 15 C -1.3400 2.5160 3.5045 C.ar 1 LIG1 -0.0614 16 C -2.9118 0.7040 3.1014 C.ar 1 LIG1 -0.0614 17 C 2.6556 -2.1423 1.2022 C.3 1 LIG1 -0.0175 18 C 2.7504 -0.5020 3.0026 C.3 1 LIG1 -0.0175 19 C -1.2889 4.1940 -3.1608 C.3 1 LIG1 -0.0530 20 C -2.4117 1.7165 3.9396 C.ar 1 LIG1 -0.0617 21 N 2.6637 -1.9612 2.6868 N.4 1 LIG1 0.2408 22 C 1.4549 -2.5716 3.3074 C.3 1 LIG1 -0.0414 23 C 3.8595 -2.6444 3.2462 C.3 1 LIG1 -0.0414 24 H 1.2712 2.0789 0.2497 H 1 LIG1 0.0458 25 H 1.2939 0.9239 -1.0213 H 1 LIG1 0.0458 26 H -0.6233 -0.3229 -1.3851 H 1 LIG1 0.2107 27 H -2.3054 1.8472 -1.0688 H 1 LIG1 0.0332 28 H -1.5172 3.7654 0.2585 H 1 LIG1 0.0269 29 H -0.0225 3.8085 -0.6481 H 1 LIG1 0.0269 30 H 0.3276 2.0080 -2.5998 H 1 LIG1 0.0269 31 H -0.8867 0.7755 -2.8320 H 1 LIG1 0.0269 32 H 0.0507 2.9295 1.9246 H 1 LIG1 0.0621 33 H -2.7527 -0.2926 1.2131 H 1 LIG1 0.0621 34 H 0.5896 -1.6366 0.7911 H 1 LIG1 0.0479 35 H 1.6606 -1.4223 -0.5716 H 1 LIG1 0.0479 36 H 1.8320 1.3801 2.5075 H 1 LIG1 0.0479 37 H 0.6889 0.0637 2.6579 H 1 LIG1 0.0479 38 H -2.8549 4.3017 -1.6812 H 1 LIG1 0.0265 39 H -1.6058 5.5028 -1.4695 H 1 LIG1 0.0265 40 H -1.0868 2.5354 -4.5320 H 1 LIG1 0.0265 41 H -2.5293 2.4661 -3.5482 H 1 LIG1 0.0265 42 H -0.9567 3.2986 4.1426 H 1 LIG1 0.0618 43 H -3.7391 0.0923 3.4299 H 1 LIG1 0.0618 44 H 2.5096 -3.1943 0.9525 H 1 LIG1 0.0828 45 H 3.6308 -1.8654 0.7971 H 1 LIG1 0.0828 46 H 3.7314 -0.1244 2.7081 H 1 LIG1 0.0828 47 H 2.6745 -0.3453 4.0797 H 1 LIG1 0.0828 48 H -1.8363 4.8220 -3.8643 H 1 LIG1 0.0265 49 H -0.2377 4.4715 -3.2487 H 1 LIG1 0.0265 50 H -2.8524 1.8825 4.9116 H 1 LIG1 0.0618 51 H 1.4731 -2.4566 4.3921 H 1 LIG1 0.0778 52 H 0.5253 -2.1280 2.9536 H 1 LIG1 0.0778 53 H 1.4034 -3.6400 3.0925 H 1 LIG1 0.0778 54 H 3.9099 -2.5274 4.3299 H 1 LIG1 0.0778 55 H 3.8411 -3.7135 3.0285 H 1 LIG1 0.0778 56 H 4.7837 -2.2408 2.8295 H 1 LIG1 0.0778 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 24 1 7 2 25 1 8 3 26 1 9 4 7 1 10 4 8 1 11 4 27 1 12 5 9 ar 13 5 10 ar 14 6 11 1 15 6 12 1 16 7 13 1 17 7 28 1 18 7 29 1 19 8 14 1 20 8 30 1 21 8 31 1 22 9 15 ar 23 9 32 1 24 10 16 ar 25 10 33 1 26 11 17 1 27 11 34 1 28 11 35 1 29 12 18 1 30 12 36 1 31 12 37 1 32 13 19 1 33 13 38 1 34 13 39 1 35 14 19 1 36 14 40 1 37 14 41 1 38 15 20 ar 39 15 42 1 40 16 20 ar 41 16 43 1 42 17 21 1 43 17 44 1 44 17 45 1 45 18 21 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 21 22 1 52 21 23 1 53 22 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 @MOLECULE METHIXENE 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7335 0.8992 0.7317 C.3 1 LIG1 -0.0381 2 C -0.2633 0.7380 -0.4414 C.3 1 LIG1 0.0116 3 C 0.2244 1.6942 1.9543 C.3 1 LIG1 -0.0274 4 C 0.4176 0.0560 -1.6212 C.ar 1 LIG1 -0.0262 5 C -1.5514 0.0339 -0.0247 C.ar 1 LIG1 -0.0262 6 C 1.2227 1.5816 3.1269 C.3 1 LIG1 0.0015 7 C -0.0209 3.1810 1.6319 C.3 1 LIG1 -0.0479 8 C 0.4860 -1.3541 -1.7133 C.ar 1 LIG1 0.0165 9 C 1.0282 0.8439 -2.6215 C.ar 1 LIG1 -0.0569 10 C -1.6337 -1.3779 0.0150 C.ar 1 LIG1 0.0165 11 C -2.6788 0.7997 0.3477 C.ar 1 LIG1 -0.0569 12 N 0.7176 2.2824 4.3088 N.3 1 LIG1 -0.3051 13 C -0.4428 3.9293 2.9019 C.3 1 LIG1 -0.0399 14 S -0.2748 -2.3829 -0.4958 S.3 1 LIG1 -0.0889 15 C 1.1649 -1.9618 -2.7882 C.ar 1 LIG1 -0.0477 16 C 1.6988 0.2344 -3.6993 C.ar 1 LIG1 -0.0614 17 C -2.8168 -2.0079 0.4498 C.ar 1 LIG1 -0.0477 18 C -3.8627 0.1682 0.7743 C.ar 1 LIG1 -0.0614 19 C 1.6472 2.0963 5.4141 C.3 1 LIG1 -0.0128 20 C 0.5789 3.7116 4.0297 C.3 1 LIG1 -0.0014 21 C 1.7693 -1.1688 -3.7819 C.ar 1 LIG1 -0.0607 22 C -3.9306 -1.2362 0.8303 C.ar 1 LIG1 -0.0607 23 H -0.7136 1.2519 2.2912 H 1 LIG1 0.0313 24 H 1.6427 1.3765 0.3634 H 1 LIG1 0.0277 25 H 1.0382 -0.0940 1.0641 H 1 LIG1 0.0277 26 H -0.5463 1.7317 -0.7895 H 1 LIG1 0.0398 27 H 1.3725 0.5300 3.3756 H 1 LIG1 0.0429 28 H 2.1959 1.9829 2.8386 H 1 LIG1 0.0429 29 H 0.8882 3.6292 1.2286 H 1 LIG1 0.0269 30 H -0.7911 3.2976 0.8707 H 1 LIG1 0.0269 31 H 0.9919 1.9219 -2.5618 H 1 LIG1 0.0621 32 H -2.6375 1.8783 0.3199 H 1 LIG1 0.0621 33 H -0.5425 4.9942 2.6905 H 1 LIG1 0.0278 34 H -1.4260 3.5838 3.2245 H 1 LIG1 0.0278 35 H 1.2183 -3.0386 -2.8558 H 1 LIG1 0.0629 36 H 2.1641 0.8440 -4.4600 H 1 LIG1 0.0618 37 H -2.8755 -3.0860 0.4829 H 1 LIG1 0.0629 38 H -4.7174 0.7622 1.0631 H 1 LIG1 0.0618 39 H 1.2822 2.5995 6.3101 H 1 LIG1 0.0391 40 H 1.7537 1.0370 5.6506 H 1 LIG1 0.0391 41 H 2.6347 2.4945 5.1765 H 1 LIG1 0.0391 42 H 0.2432 4.2291 4.9293 H 1 LIG1 0.0426 43 H 1.5446 4.1391 3.7542 H 1 LIG1 0.0426 44 H 2.2863 -1.6368 -4.6067 H 1 LIG1 0.0618 45 H -4.8376 -1.7213 1.1596 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 3 23 1 11 4 8 ar 12 4 9 ar 13 5 10 ar 14 5 11 ar 15 6 12 1 16 6 27 1 17 6 28 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 15 ar 23 9 16 ar 24 9 31 1 25 10 14 1 26 10 17 ar 27 11 18 ar 28 11 32 1 29 12 19 1 30 12 20 1 31 13 20 1 32 13 33 1 33 13 34 1 34 15 21 ar 35 15 35 1 36 16 21 ar 37 16 36 1 38 17 22 ar 39 17 37 1 40 18 22 ar 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 @MOLECULE METHIXENE 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.7577 0.7525 0.7855 C.3 1 LIG1 -0.0381 2 C -0.0838 0.8007 -0.5134 C.3 1 LIG1 0.0116 3 C 0.2635 1.6477 1.9464 C.3 1 LIG1 -0.0274 4 C 0.5830 -0.0301 -1.6023 C.ar 1 LIG1 -0.0262 5 C -1.5443 0.4150 -0.3073 C.ar 1 LIG1 -0.0262 6 C 1.4517 2.2075 2.7602 C.3 1 LIG1 0.0015 7 C -0.6904 0.9036 2.9039 C.3 1 LIG1 -0.0479 8 C 0.3461 -1.4210 -1.7066 C.ar 1 LIG1 0.0165 9 C 1.4836 0.5870 -2.4978 C.ar 1 LIG1 -0.0569 10 C -1.9472 -0.9408 -0.3014 C.ar 1 LIG1 0.0165 11 C -2.5119 1.4235 -0.1003 C.ar 1 LIG1 -0.0569 12 N 0.9817 3.1136 3.8099 N.3 1 LIG1 -0.3051 13 C -1.0976 1.8265 4.0580 C.3 1 LIG1 -0.0399 14 S -0.7865 -2.2326 -0.6205 S.3 1 LIG1 -0.0889 15 C 1.0115 -2.1813 -2.6889 C.ar 1 LIG1 -0.0477 16 C 2.1411 -0.1734 -3.4841 C.ar 1 LIG1 -0.0614 17 C -3.2929 -1.2797 -0.0575 C.ar 1 LIG1 -0.0477 18 C -3.8577 1.0831 0.1354 C.ar 1 LIG1 -0.0614 19 C 2.1275 3.6808 4.5069 C.3 1 LIG1 -0.0128 20 C 0.1440 2.3911 4.7671 C.3 1 LIG1 -0.0014 21 C 1.9071 -1.5581 -3.5784 C.ar 1 LIG1 -0.0607 22 C -4.2476 -0.2689 0.1624 C.ar 1 LIG1 -0.0607 23 H -0.2619 2.5032 1.5191 H 1 LIG1 0.0313 24 H 1.7693 1.0611 0.5181 H 1 LIG1 0.0277 25 H 0.8571 -0.2764 1.1336 H 1 LIG1 0.0277 26 H -0.0819 1.8333 -0.8661 H 1 LIG1 0.0398 27 H 2.0328 1.3929 3.1963 H 1 LIG1 0.0429 28 H 2.1203 2.7567 2.0958 H 1 LIG1 0.0429 29 H -1.5823 0.5506 2.3900 H 1 LIG1 0.0269 30 H -0.1966 0.0177 3.3055 H 1 LIG1 0.0269 31 H 1.6809 1.6466 -2.4264 H 1 LIG1 0.0621 32 H -2.2224 2.4641 -0.1049 H 1 LIG1 0.0621 33 H -1.7103 2.6452 3.6781 H 1 LIG1 0.0278 34 H -1.7165 1.2804 4.7702 H 1 LIG1 0.0278 35 H 0.8312 -3.2436 -2.7660 H 1 LIG1 0.0629 36 H 2.8296 0.3053 -4.1650 H 1 LIG1 0.0618 37 H -3.5976 -2.3159 -0.0488 H 1 LIG1 0.0629 38 H -4.5898 1.8597 0.3009 H 1 LIG1 0.0618 39 H 1.7991 4.3706 5.2851 H 1 LIG1 0.0391 40 H 2.7358 2.9042 4.9729 H 1 LIG1 0.0391 41 H 2.7584 4.2399 3.8150 H 1 LIG1 0.0391 42 H 0.7125 1.5849 5.2339 H 1 LIG1 0.0426 43 H -0.1680 3.0675 5.5639 H 1 LIG1 0.0426 44 H 2.4135 -2.1420 -4.3328 H 1 LIG1 0.0618 45 H -5.2794 -0.5306 0.3456 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 3 23 1 11 4 8 ar 12 4 9 ar 13 5 10 ar 14 5 11 ar 15 6 12 1 16 6 27 1 17 6 28 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 15 ar 23 9 16 ar 24 9 31 1 25 10 14 1 26 10 17 ar 27 11 18 ar 28 11 32 1 29 12 19 1 30 12 20 1 31 13 20 1 32 13 33 1 33 13 34 1 34 15 21 ar 35 15 35 1 36 16 21 ar 37 16 36 1 38 17 22 ar 39 17 37 1 40 18 22 ar 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 @MOLECULE METHIXENE 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3482 1.2341 0.5379 C.3 1 LIG1 -0.0381 2 C 0.1289 -0.2626 0.2067 C.3 1 LIG1 0.0116 3 C 1.8210 1.6959 0.6427 C.3 1 LIG1 -0.0274 4 C -1.3561 -0.5989 0.2544 C.ar 1 LIG1 -0.0262 5 C 0.7765 -0.6974 -1.1031 C.ar 1 LIG1 -0.0262 6 C 1.9842 2.7895 1.7220 C.3 1 LIG1 0.0015 7 C 2.3711 2.2303 -0.6961 C.3 1 LIG1 -0.0479 8 C -2.1843 -0.4062 -0.8764 C.ar 1 LIG1 0.0165 9 C -1.9262 -1.0722 1.4564 C.ar 1 LIG1 -0.0569 10 C 0.1199 -0.5050 -2.3410 C.ar 1 LIG1 0.0165 11 C 2.0608 -1.2860 -1.0873 C.ar 1 LIG1 -0.0569 12 N 3.3908 3.1684 1.8692 N.3 1 LIG1 -0.3051 13 C 3.8113 2.7213 -0.5108 C.3 1 LIG1 -0.0399 14 S -1.5120 0.1660 -2.4067 S.3 1 LIG1 -0.0889 15 C -3.5652 -0.6754 -0.7972 C.ar 1 LIG1 -0.0477 16 C -3.3050 -1.3484 1.5308 C.ar 1 LIG1 -0.0614 17 C 0.7566 -0.8658 -3.5451 C.ar 1 LIG1 -0.0477 18 C 2.6921 -1.6532 -2.2911 C.ar 1 LIG1 -0.0614 19 C 3.5186 4.1428 2.9438 C.3 1 LIG1 -0.0128 20 C 3.8923 3.7532 0.6257 C.3 1 LIG1 -0.0014 21 C -4.1254 -1.1479 0.4047 C.ar 1 LIG1 -0.0607 22 C 2.0424 -1.4381 -3.5209 C.ar 1 LIG1 -0.0607 23 H 2.4253 0.8438 0.9577 H 1 LIG1 0.0313 24 H -0.1411 1.4206 1.4950 H 1 LIG1 0.0277 25 H -0.1820 1.8617 -0.1795 H 1 LIG1 0.0277 26 H 0.6045 -0.8454 0.9971 H 1 LIG1 0.0398 27 H 1.3811 3.6644 1.4727 H 1 LIG1 0.0429 28 H 1.6201 2.4127 2.6789 H 1 LIG1 0.0429 29 H 2.3444 1.4704 -1.4745 H 1 LIG1 0.0269 30 H 1.7502 3.0543 -1.0501 H 1 LIG1 0.0269 31 H -1.3086 -1.2174 2.3307 H 1 LIG1 0.0621 32 H 2.5754 -1.4434 -0.1507 H 1 LIG1 0.0621 33 H 4.4645 1.8760 -0.2896 H 1 LIG1 0.0278 34 H 4.1766 3.1609 -1.4392 H 1 LIG1 0.0278 35 H -4.1967 -0.5258 -1.6607 H 1 LIG1 0.0629 36 H -3.7343 -1.7091 2.4540 H 1 LIG1 0.0618 37 H 0.2552 -0.7137 -4.4897 H 1 LIG1 0.0629 38 H 3.6774 -2.0950 -2.2709 H 1 LIG1 0.0618 39 H 4.5623 4.4284 3.0795 H 1 LIG1 0.0391 40 H 2.9415 5.0450 2.7352 H 1 LIG1 0.0391 41 H 3.1662 3.7221 3.8862 H 1 LIG1 0.0391 42 H 3.3180 4.6450 0.3687 H 1 LIG1 0.0426 43 H 4.9286 4.0659 0.7601 H 1 LIG1 0.0426 44 H -5.1835 -1.3568 0.4624 H 1 LIG1 0.0618 45 H 2.5272 -1.7173 -4.4447 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 3 23 1 11 4 8 ar 12 4 9 ar 13 5 10 ar 14 5 11 ar 15 6 12 1 16 6 27 1 17 6 28 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 15 ar 23 9 16 ar 24 9 31 1 25 10 14 1 26 10 17 ar 27 11 18 ar 28 11 32 1 29 12 19 1 30 12 20 1 31 13 20 1 32 13 33 1 33 13 34 1 34 15 21 ar 35 15 35 1 36 16 21 ar 37 16 36 1 38 17 22 ar 39 17 37 1 40 18 22 ar 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 @MOLECULE METHIXENE 45 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.6122 0.7277 -0.2154 C.3 1 LIG1 -0.0381 2 C 0.3834 0.6546 -1.1537 C.3 1 LIG1 0.0116 3 C 1.5291 1.7518 0.9380 C.3 1 LIG1 -0.0274 4 C 0.6620 -0.2928 -2.3135 C.ar 1 LIG1 -0.0262 5 C -0.9026 0.3045 -0.4105 C.ar 1 LIG1 -0.0262 6 C 2.7064 1.5593 1.9185 C.3 1 LIG1 0.0015 7 C 1.5148 3.2084 0.4350 C.3 1 LIG1 -0.0479 8 C 0.4362 -1.6843 -2.1941 C.ar 1 LIG1 0.0165 9 C 1.1941 0.2198 -3.5171 C.ar 1 LIG1 -0.0569 10 C -1.2462 -1.0402 -0.1361 C.ar 1 LIG1 0.0165 11 C -1.7595 1.3375 0.0308 C.ar 1 LIG1 -0.0569 12 N 2.6006 2.4866 3.0463 N.3 1 LIG1 -0.3051 13 C 1.5161 4.1735 1.6264 C.3 1 LIG1 -0.0399 14 S -0.2419 -2.3720 -0.7154 S.3 1 LIG1 -0.0889 15 C 0.7488 -2.5472 -3.2635 C.ar 1 LIG1 -0.0477 16 C 1.4978 -0.6433 -4.5874 C.ar 1 LIG1 -0.0614 17 C -2.4134 -1.3396 0.5944 C.ar 1 LIG1 -0.0477 18 C -2.9295 1.0360 0.7537 C.ar 1 LIG1 -0.0614 19 C 3.6839 2.2302 3.9851 C.3 1 LIG1 -0.0128 20 C 2.6863 3.8690 2.5756 C.3 1 LIG1 -0.0014 21 C 1.2773 -2.0275 -4.4602 C.ar 1 LIG1 -0.0607 22 C -3.2544 -0.3029 1.0402 C.ar 1 LIG1 -0.0607 23 H 0.6132 1.5690 1.5007 H 1 LIG1 0.0313 24 H 2.5009 0.9472 -0.8089 H 1 LIG1 0.0277 25 H 1.7810 -0.2626 0.2094 H 1 LIG1 0.0277 26 H 0.2323 1.6389 -1.5976 H 1 LIG1 0.0398 27 H 2.6981 0.5367 2.2985 H 1 LIG1 0.0429 28 H 3.6583 1.7004 1.4033 H 1 LIG1 0.0429 29 H 2.3905 3.3955 -0.1879 H 1 LIG1 0.0269 30 H 0.6417 3.4023 -0.1865 H 1 LIG1 0.0269 31 H 1.3799 1.2788 -3.6215 H 1 LIG1 0.0621 32 H -1.5171 2.3699 -0.1726 H 1 LIG1 0.0621 33 H 1.5827 5.2023 1.2717 H 1 LIG1 0.0278 34 H 0.5725 4.0927 2.1680 H 1 LIG1 0.0278 35 H 0.5780 -3.6096 -3.1699 H 1 LIG1 0.0629 36 H 1.9054 -0.2436 -5.5044 H 1 LIG1 0.0618 37 H -2.6713 -2.3670 0.8059 H 1 LIG1 0.0629 38 H -3.5752 1.8328 1.0924 H 1 LIG1 0.0618 39 H 3.6154 2.9021 4.8413 H 1 LIG1 0.0391 40 H 3.6300 1.2083 4.3620 H 1 LIG1 0.0391 41 H 4.6593 2.3710 3.5171 H 1 LIG1 0.0391 42 H 2.6494 4.5485 3.4280 H 1 LIG1 0.0426 43 H 3.6385 4.0385 2.0701 H 1 LIG1 0.0426 44 H 1.5131 -2.6903 -5.2797 H 1 LIG1 0.0618 45 H -4.1505 -0.5350 1.5966 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 3 23 1 11 4 8 ar 12 4 9 ar 13 5 10 ar 14 5 11 ar 15 6 12 1 16 6 27 1 17 6 28 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 15 ar 23 9 16 ar 24 9 31 1 25 10 14 1 26 10 17 ar 27 11 18 ar 28 11 32 1 29 12 19 1 30 12 20 1 31 13 20 1 32 13 33 1 33 13 34 1 34 15 21 ar 35 15 35 1 36 16 21 ar 37 16 36 1 38 17 22 ar 39 17 37 1 40 18 22 ar 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 @MOLECULE CHLORPHENESIN CARBAMATE 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.4713 0.5276 -0.2829 O.3 1 LIG1 -0.4893 2 C -0.7686 0.9417 0.2789 C.3 1 LIG1 0.1186 3 C 1.5837 1.3114 -0.0636 C.ar 1 LIG1 0.1207 4 C -1.8617 -0.0808 -0.0704 C.3 1 LIG1 0.1231 5 C 2.7967 0.8720 -0.6332 C.ar 1 LIG1 -0.0186 6 C 1.5780 2.5132 0.6891 C.ar 1 LIG1 -0.0186 7 C -1.4252 -1.5336 0.1774 C.3 1 LIG1 0.1231 8 O -2.2178 0.1018 -1.4256 O.3 1 LIG1 -0.3850 9 C 3.9838 1.6097 -0.4608 C.ar 1 LIG1 -0.0399 10 C 2.7652 3.2517 0.8619 C.ar 1 LIG1 -0.0399 11 O -2.5676 -2.3538 0.3668 O.3 1 LIG1 -0.4478 12 C 3.9686 2.8012 0.2876 C.ar 1 LIG1 0.0412 13 C -2.4118 -3.6672 0.5788 C.2 1 LIG1 0.3977 14 CL 5.4213 3.7074 0.5007 Cl 1 LIG1 -0.0835 15 N -3.6553 -4.2404 0.7248 N.am 1 LIG1 -0.2950 16 O -1.3346 -4.2586 0.6335 O.2 1 LIG1 -0.2267 17 H -2.7393 0.1463 0.5364 H 1 LIG1 0.0662 18 H -0.6686 0.9913 1.3644 H 1 LIG1 0.0724 19 H -1.0504 1.9353 -0.0745 H 1 LIG1 0.0724 20 H 2.8169 -0.0418 -1.2089 H 1 LIG1 0.0654 21 H 0.6758 2.8912 1.1452 H 1 LIG1 0.0654 22 H -0.8072 -1.9023 -0.6428 H 1 LIG1 0.0725 23 H -0.8214 -1.5824 1.0849 H 1 LIG1 0.0725 24 H -1.4513 -0.0502 -1.9576 H 1 LIG1 0.2101 25 H 4.9048 1.2597 -0.9034 H 1 LIG1 0.0633 26 H 2.7507 4.1659 1.4370 H 1 LIG1 0.0633 27 H -3.7064 -5.2345 0.8915 H 1 LIG1 0.1482 28 H -4.4675 -3.6452 0.6562 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 18 1 5 2 19 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 1 10 4 17 1 11 5 9 ar 12 5 20 1 13 6 10 ar 14 6 21 1 15 7 11 1 16 7 22 1 17 7 23 1 18 8 24 1 19 9 12 ar 20 9 25 1 21 10 12 ar 22 10 26 1 23 11 13 1 24 12 14 1 25 13 15 am 26 13 16 2 27 15 27 1 28 15 28 1 @MOLECULE CHLORPHENESIN CARBAMATE 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.5374 0.4264 -0.3941 O.3 1 LIG1 -0.4893 2 C -0.7381 0.9627 -0.0677 C.3 1 LIG1 0.1186 3 C 1.6499 1.2146 -0.1918 C.ar 1 LIG1 0.1207 4 C -1.8132 -0.0946 -0.3603 C.3 1 LIG1 0.1231 5 C 2.9010 0.6479 -0.5119 C.ar 1 LIG1 -0.0186 6 C 1.6087 2.5403 0.3105 C.ar 1 LIG1 -0.0186 7 C -1.7334 -1.2832 0.6107 C.3 1 LIG1 0.1231 8 O -3.0767 0.5220 -0.2136 O.3 1 LIG1 -0.3850 9 C 4.0910 1.3804 -0.3373 C.ar 1 LIG1 -0.0399 10 C 2.7988 3.2736 0.4853 C.ar 1 LIG1 -0.0399 11 O -2.3530 -2.4200 0.0293 O.3 1 LIG1 -0.4478 12 C 4.0405 2.6951 0.1620 C.ar 1 LIG1 0.0412 13 C -2.4013 -3.5703 0.7138 C.2 1 LIG1 0.3977 14 CL 5.4965 3.5953 0.3770 Cl 1 LIG1 -0.0835 15 N -3.0516 -4.5118 -0.0523 N.am 1 LIG1 -0.2950 16 O -1.9394 -3.7514 1.8394 O.2 1 LIG1 -0.2267 17 H -1.7037 -0.4372 -1.3903 H 1 LIG1 0.0662 18 H -0.7777 1.2568 0.9828 H 1 LIG1 0.0724 19 H -0.9210 1.8505 -0.6759 H 1 LIG1 0.0724 20 H 2.9484 -0.3607 -0.8956 H 1 LIG1 0.0654 21 H 0.6766 3.0188 0.5692 H 1 LIG1 0.0654 22 H -0.6884 -1.5320 0.8016 H 1 LIG1 0.0725 23 H -2.1865 -1.0355 1.5719 H 1 LIG1 0.0725 24 H -3.1486 1.2181 -0.8488 H 1 LIG1 0.2101 25 H 5.0414 0.9320 -0.5870 H 1 LIG1 0.0633 26 H 2.7570 4.2826 0.8686 H 1 LIG1 0.0633 27 H -3.1698 -5.4388 0.3290 H 1 LIG1 0.1482 28 H -3.3879 -4.2377 -0.9635 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 18 1 5 2 19 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 1 10 4 17 1 11 5 9 ar 12 5 20 1 13 6 10 ar 14 6 21 1 15 7 11 1 16 7 22 1 17 7 23 1 18 8 24 1 19 9 12 ar 20 9 25 1 21 10 12 ar 22 10 26 1 23 11 13 1 24 12 14 1 25 13 15 am 26 13 16 2 27 15 27 1 28 15 28 1 @MOLECULE CHLORPHENESIN CARBAMATE 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3769 0.6312 -0.2847 O.3 1 LIG1 -0.4893 2 C -0.6595 0.8610 0.6610 C.3 1 LIG1 0.1186 3 C 1.5484 1.3462 -0.1582 C.ar 1 LIG1 0.1207 4 C -1.8506 -0.0499 0.3276 C.3 1 LIG1 0.1231 5 C 2.5625 1.0827 -1.1022 C.ar 1 LIG1 -0.0186 6 C 1.7877 2.3154 0.8492 C.ar 1 LIG1 -0.0186 7 C -1.5313 -1.5335 0.5708 C.3 1 LIG1 0.1231 8 O -2.9277 0.3243 1.1633 O.3 1 LIG1 -0.3850 9 C 3.7926 1.7662 -1.0496 C.ar 1 LIG1 -0.0399 10 C 3.0181 2.9995 0.9023 C.ar 1 LIG1 -0.0399 11 O -2.4175 -2.3449 -0.1842 O.3 1 LIG1 -0.4478 12 C 4.0213 2.7260 -0.0462 C.ar 1 LIG1 0.0412 13 C -2.3294 -3.6786 -0.0987 C.2 1 LIG1 0.3977 14 CL 5.5273 3.5653 0.0210 Cl 1 LIG1 -0.0835 15 N -3.2890 -4.2366 -0.9135 N.am 1 LIG1 -0.2950 16 O -1.5233 -4.2977 0.5941 O.2 1 LIG1 -0.2267 17 H -2.1386 0.1118 -0.7121 H 1 LIG1 0.0662 18 H -0.3078 0.6631 1.6753 H 1 LIG1 0.0724 19 H -0.9715 1.9056 0.6074 H 1 LIG1 0.0724 20 H 2.3949 0.3475 -1.8755 H 1 LIG1 0.0654 21 H 1.0434 2.5536 1.5935 H 1 LIG1 0.0654 22 H -0.5147 -1.7501 0.2392 H 1 LIG1 0.0725 23 H -1.5821 -1.7768 1.6333 H 1 LIG1 0.0725 24 H -2.6821 0.1682 2.0624 H 1 LIG1 0.2101 25 H 4.5593 1.5529 -1.7798 H 1 LIG1 0.0633 26 H 3.1907 3.7360 1.6733 H 1 LIG1 0.0633 27 H -3.3511 -5.2430 -0.9584 H 1 LIG1 0.1482 28 H -3.8943 -3.6180 -1.4327 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 18 1 5 2 19 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 1 10 4 17 1 11 5 9 ar 12 5 20 1 13 6 10 ar 14 6 21 1 15 7 11 1 16 7 22 1 17 7 23 1 18 8 24 1 19 9 12 ar 20 9 25 1 21 10 12 ar 22 10 26 1 23 11 13 1 24 12 14 1 25 13 15 am 26 13 16 2 27 15 27 1 28 15 28 1 @MOLECULE CHLORPHENESIN CARBAMATE 28 28 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 0.3712 0.6766 -0.1452 O.3 1 LIG1 -0.4893 2 C -0.5979 0.7405 0.8945 C.3 1 LIG1 0.1186 3 C 1.5506 1.3714 0.0147 C.ar 1 LIG1 0.1207 4 C -1.8214 -0.1149 0.5247 C.3 1 LIG1 0.1231 5 C 2.4869 1.2901 -1.0368 C.ar 1 LIG1 -0.0186 6 C 1.8710 2.1493 1.1564 C.ar 1 LIG1 -0.0186 7 C -1.4417 -1.5024 -0.0165 C.3 1 LIG1 0.1231 8 O -2.5901 0.5893 -0.4301 O.3 1 LIG1 -0.3850 9 C 3.7191 1.9674 -0.9598 C.ar 1 LIG1 -0.0399 10 C 3.1036 2.8271 1.2340 C.ar 1 LIG1 -0.0399 11 O -2.5131 -2.4099 0.1904 O.3 1 LIG1 -0.4478 12 C 4.0284 2.7371 0.1769 C.ar 1 LIG1 0.0412 13 C -2.3915 -3.6810 -0.2140 C.2 1 LIG1 0.3977 14 CL 5.5373 3.5682 0.2745 Cl 1 LIG1 -0.0835 15 N -3.5553 -4.3524 0.0873 N.am 1 LIG1 -0.2950 16 O -1.4020 -4.1645 -0.7622 O.2 1 LIG1 -0.2267 17 H -2.4319 -0.2277 1.4216 H 1 LIG1 0.0662 18 H -0.1590 0.3434 1.8114 H 1 LIG1 0.0724 19 H -0.8991 1.7711 1.0908 H 1 LIG1 0.0724 20 H 2.2569 0.7012 -1.9126 H 1 LIG1 0.0654 21 H 1.1888 2.2424 1.9874 H 1 LIG1 0.0654 22 H -1.1683 -1.4494 -1.0716 H 1 LIG1 0.0725 23 H -0.5722 -1.8784 0.5248 H 1 LIG1 0.0725 24 H -2.8337 1.4260 -0.0648 H 1 LIG1 0.2101 25 H 4.4255 1.8951 -1.7737 H 1 LIG1 0.0633 26 H 3.3385 3.4170 2.1078 H 1 LIG1 0.0633 27 H -3.6203 -5.3292 -0.1582 H 1 LIG1 0.1482 28 H -4.2999 -3.8410 0.5374 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 18 1 5 2 19 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 1 10 4 17 1 11 5 9 ar 12 5 20 1 13 6 10 ar 14 6 21 1 15 7 11 1 16 7 22 1 17 7 23 1 18 8 24 1 19 9 12 ar 20 9 25 1 21 10 12 ar 22 10 26 1 23 11 13 1 24 12 14 1 25 13 15 am 26 13 16 2 27 15 27 1 28 15 28 1 @MOLECULE LEVOMEPROMAZINE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3422 1.9485 -0.4768 C.3 1 LIG1 0.0211 2 C 0.1748 0.6838 0.4014 C.3 1 LIG1 -0.0150 3 N 1.7160 2.4825 -0.5061 N.pl3 1 LIG1 -0.2979 4 C -1.3278 0.3496 0.5318 C.3 1 LIG1 0.0023 5 C 0.9890 -0.4977 -0.1601 C.3 1 LIG1 -0.0598 6 C 2.4664 2.2516 -1.6779 C.ar 1 LIG1 0.0514 7 C 2.2631 2.8775 0.7323 C.ar 1 LIG1 0.0479 8 N -1.5773 -0.6203 1.6003 N.3 1 LIG1 -0.3080 9 C 3.8261 1.8645 -1.6001 C.ar 1 LIG1 0.0343 10 C 1.8822 2.4138 -2.9592 C.ar 1 LIG1 0.0025 11 C 3.6049 2.5657 1.0640 C.ar 1 LIG1 0.0341 12 C 1.4796 3.5810 1.6810 C.ar 1 LIG1 -0.0393 13 C -2.6981 -0.1933 2.4281 C.3 1 LIG1 -0.0130 14 C -1.8934 -1.9306 1.0431 C.3 1 LIG1 -0.0130 15 S 4.6571 1.6903 -0.0519 S.3 1 LIG1 -0.0857 16 C 4.5590 1.6008 -2.7724 C.ar 1 LIG1 -0.0427 17 C 2.6170 2.1575 -4.1439 C.ar 1 LIG1 0.1219 18 C 4.1353 2.9332 2.3172 C.ar 1 LIG1 -0.0462 19 C 2.0148 3.9530 2.9286 C.ar 1 LIG1 -0.0599 20 C 3.9568 1.7426 -4.0339 C.ar 1 LIG1 -0.0188 21 O 2.1080 2.2894 -5.4183 O.3 1 LIG1 -0.4950 22 C 3.3435 3.6264 3.2496 C.ar 1 LIG1 -0.0606 23 C 0.7546 2.6945 -5.5626 C.3 1 LIG1 0.0788 24 H -0.0160 1.6911 -1.4714 H 1 LIG1 0.0471 25 H -0.3346 2.7335 -0.1419 H 1 LIG1 0.0471 26 H 0.5453 0.9033 1.4033 H 1 LIG1 0.0326 27 H -1.8508 1.2785 0.7658 H 1 LIG1 0.0429 28 H -1.7410 0.0140 -0.4209 H 1 LIG1 0.0429 29 H 0.9406 -1.3629 0.4998 H 1 LIG1 0.0233 30 H 0.6266 -0.7993 -1.1431 H 1 LIG1 0.0233 31 H 2.0444 -0.2455 -0.2578 H 1 LIG1 0.0233 32 H 0.8625 2.7576 -3.0264 H 1 LIG1 0.0673 33 H 0.4582 3.8541 1.4661 H 1 LIG1 0.0636 34 H -2.8825 -0.9133 3.2263 H 1 LIG1 0.0391 35 H -2.4830 0.7679 2.8964 H 1 LIG1 0.0391 36 H -3.6117 -0.0916 1.8404 H 1 LIG1 0.0391 37 H -2.0343 -2.6600 1.8415 H 1 LIG1 0.0391 38 H -2.8077 -1.8984 0.4486 H 1 LIG1 0.0391 39 H -1.0912 -2.2958 0.4033 H 1 LIG1 0.0391 40 H 5.5928 1.2946 -2.7063 H 1 LIG1 0.0630 41 H 5.1567 2.6843 2.5655 H 1 LIG1 0.0629 42 H 1.4037 4.4890 3.6397 H 1 LIG1 0.0618 43 H 4.5315 1.5413 -4.9261 H 1 LIG1 0.0654 44 H 3.7554 3.9085 4.2074 H 1 LIG1 0.0618 45 H 0.5037 2.7386 -6.6223 H 1 LIG1 0.0660 46 H 0.0730 1.9845 -5.0922 H 1 LIG1 0.0660 47 H 0.5890 3.6879 -5.1435 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 4 8 1 11 4 27 1 12 4 28 1 13 5 29 1 14 5 30 1 15 5 31 1 16 6 9 ar 17 6 10 ar 18 7 11 ar 19 7 12 ar 20 8 13 1 21 8 14 1 22 9 15 1 23 9 16 ar 24 10 17 ar 25 10 32 1 26 11 15 1 27 11 18 ar 28 12 19 ar 29 12 33 1 30 13 34 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 14 39 1 36 16 20 ar 37 16 40 1 38 17 20 ar 39 17 21 1 40 18 22 ar 41 18 41 1 42 19 22 ar 43 19 42 1 44 20 43 1 45 21 23 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @MOLECULE LEVOMEPROMAZINE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4744 2.2106 0.1239 C.3 1 LIG1 0.0211 2 C 0.2105 0.6876 0.2033 C.3 1 LIG1 -0.0150 3 N 1.8558 2.5594 -0.2557 N.pl3 1 LIG1 -0.2979 4 C -1.3005 0.4388 0.4124 C.3 1 LIG1 0.0023 5 C 1.0398 0.0321 1.3240 C.3 1 LIG1 -0.0598 6 C 2.3084 2.0771 -1.5022 C.ar 1 LIG1 0.0514 7 C 2.6932 3.0478 0.7687 C.ar 1 LIG1 0.0479 8 N -1.6814 -0.9681 0.2772 N.3 1 LIG1 -0.3080 9 C 3.6144 1.5487 -1.6416 C.ar 1 LIG1 0.0343 10 C 1.4595 2.0920 -2.6376 C.ar 1 LIG1 0.0025 11 C 4.0396 2.6176 0.8719 C.ar 1 LIG1 0.0341 12 C 2.2145 3.9901 1.7130 C.ar 1 LIG1 -0.0393 13 C -3.0238 -1.1514 0.8129 C.3 1 LIG1 -0.0130 14 C -1.6848 -1.3911 -1.1195 C.3 1 LIG1 -0.0130 15 S 4.7434 1.4853 -0.2853 S.3 1 LIG1 -0.0857 16 C 4.0447 1.0336 -2.8787 C.ar 1 LIG1 -0.0427 17 C 1.8876 1.5764 -3.8863 C.ar 1 LIG1 0.1219 18 C 4.8621 3.0846 1.9170 C.ar 1 LIG1 -0.0462 19 C 3.0409 4.4618 2.7503 C.ar 1 LIG1 -0.0599 20 C 3.1871 1.0478 -3.9917 C.ar 1 LIG1 -0.0188 21 O 1.1106 1.5529 -5.0248 O.3 1 LIG1 -0.4950 22 C 4.3648 4.0031 2.8581 C.ar 1 LIG1 -0.0606 23 C -0.2188 2.0455 -4.9411 C.3 1 LIG1 0.0788 24 H -0.2174 2.6774 -0.5757 H 1 LIG1 0.0471 25 H 0.2007 2.6295 1.0900 H 1 LIG1 0.0471 26 H 0.5091 0.2408 -0.7429 H 1 LIG1 0.0326 27 H -1.5664 0.7896 1.4109 H 1 LIG1 0.0429 28 H -1.8863 1.0375 -0.2871 H 1 LIG1 0.0429 29 H 0.8506 -1.0398 1.3832 H 1 LIG1 0.0233 30 H 2.1089 0.1571 1.1535 H 1 LIG1 0.0233 31 H 0.8051 0.4656 2.2965 H 1 LIG1 0.0233 32 H 0.4711 2.5107 -2.5455 H 1 LIG1 0.0673 33 H 1.2098 4.3796 1.6475 H 1 LIG1 0.0636 34 H -3.3293 -2.1955 0.7355 H 1 LIG1 0.0391 35 H -3.0573 -0.8782 1.8682 H 1 LIG1 0.0391 36 H -3.7534 -0.5410 0.2784 H 1 LIG1 0.0391 37 H -2.0200 -2.4257 -1.2017 H 1 LIG1 0.0391 38 H -2.3506 -0.7716 -1.7222 H 1 LIG1 0.0391 39 H -0.6881 -1.3457 -1.5560 H 1 LIG1 0.0391 40 H 5.0394 0.6243 -2.9773 H 1 LIG1 0.0630 41 H 5.8839 2.7429 1.9941 H 1 LIG1 0.0629 42 H 2.6582 5.1786 3.4619 H 1 LIG1 0.0618 43 H 3.5298 0.6496 -4.9356 H 1 LIG1 0.0654 44 H 5.0006 4.3622 3.6540 H 1 LIG1 0.0618 45 H -0.7032 1.9394 -5.9116 H 1 LIG1 0.0660 46 H -0.8081 1.4828 -4.2156 H 1 LIG1 0.0660 47 H -0.2357 3.1041 -4.6788 H 1 LIG1 0.0660 @BOND 1 1 2 1 2 1 3 1 3 1 24 1 4 1 25 1 5 2 4 1 6 2 5 1 7 2 26 1 8 3 6 1 9 3 7 1 10 4 8 1 11 4 27 1 12 4 28 1 13 5 29 1 14 5 30 1 15 5 31 1 16 6 9 ar 17 6 10 ar 18 7 11 ar 19 7 12 ar 20 8 13 1 21 8 14 1 22 9 15 1 23 9 16 ar 24 10 17 ar 25 10 32 1 26 11 15 1 27 11 18 ar 28 12 19 ar 29 12 33 1 30 13 34 1 31 13 35 1 32 13 36 1 33 14 37 1 34 14 38 1 35 14 39 1 36 16 20 ar 37 16 40 1 38 17 20 ar 39 17 21 1 40 18 22 ar 41 18 41 1 42 19 22 ar 43 19 42 1 44 20 43 1 45 21 23 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @MOLECULE Molecule-1 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.3526 2.1946 -0.1737 O.3 1 LIG1 -0.4514 2 C 1.3646 1.1009 -0.9806 C.2 1 LIG1 0.3366 3 C 2.3792 2.4829 0.7883 C.3 1 LIG1 0.1408 4 C 0.1209 1.0261 -1.8776 C.3 1 LIG1 0.1488 5 O 2.2567 0.2527 -1.0319 O.2 1 LIG1 -0.2479 6 C 1.9460 3.8098 1.4530 C.3 1 LIG1 0.0043 7 C 2.3736 1.4164 1.9194 C.3 1 LIG1 0.0043 8 C 3.7456 2.6843 0.1048 C.ar 1 LIG1 -0.0041 9 C -0.0456 -0.3361 -2.5708 C.3 1 LIG1 -0.0285 10 O -1.0416 1.2977 -1.1186 O.3 1 LIG1 -0.3809 11 C 0.6279 3.6773 2.2414 C.3 1 LIG1 0.0028 12 C 1.0286 1.3623 2.6666 C.3 1 LIG1 0.0028 13 C 4.9186 2.0200 0.5400 C.ar 1 LIG1 -0.0534 14 C 3.8406 3.5709 -0.9938 C.ar 1 LIG1 -0.0534 15 N 0.7446 2.6594 3.2866 N.3 1 LIG1 -0.3020 16 C 6.1490 2.2362 -0.1106 C.ar 1 LIG1 -0.0430 17 C 5.0701 3.7875 -1.6445 C.ar 1 LIG1 -0.0430 18 C -0.5056 2.6189 4.0449 C.3 1 LIG1 -0.0007 19 C 6.2266 3.1196 -1.2028 C.ar 1 LIG1 0.0410 20 C -0.3621 1.8432 5.3658 C.3 1 LIG1 -0.0332 21 CL 7.7348 3.3823 -1.9983 Cl 1 LIG1 -0.0835 22 C -1.6239 1.9643 6.2359 C.3 1 LIG1 0.0116 23 C -1.4968 1.1978 7.5567 C.2 1 LIG1 0.1632 24 O -2.0147 0.0841 7.6349 O.2 1 LIG1 -0.2921 25 C -0.7518 1.8317 8.6856 C.ar 1 LIG1 0.0176 26 C -0.6135 1.1218 9.9018 C.ar 1 LIG1 -0.0486 27 C -0.1793 3.1235 8.5837 C.ar 1 LIG1 -0.0486 28 C 0.0806 1.6864 10.9896 C.ar 1 LIG1 -0.0258 29 C 0.5150 3.6868 9.6724 C.ar 1 LIG1 -0.0258 30 C 0.6455 2.9695 10.8755 C.ar 1 LIG1 0.1234 31 F 1.3130 3.5129 11.9207 F 1 LIG1 -0.2055 32 H 0.2138 1.8021 -2.6377 H 1 LIG1 0.0707 33 H 2.7291 4.1513 2.1318 H 1 LIG1 0.0320 34 H 1.8325 4.5949 0.7048 H 1 LIG1 0.0320 35 H 2.6185 0.4265 1.5351 H 1 LIG1 0.0320 36 H 3.1430 1.6521 2.6558 H 1 LIG1 0.0320 37 H -0.1509 -1.1439 -1.8454 H 1 LIG1 0.0260 38 H -0.9323 -0.3436 -3.2054 H 1 LIG1 0.0260 39 H 0.8103 -0.5656 -3.2064 H 1 LIG1 0.0260 40 H -0.9658 2.1705 -0.7636 H 1 LIG1 0.2105 41 H 0.3920 4.6401 2.6963 H 1 LIG1 0.0428 42 H -0.1974 3.4348 1.5698 H 1 LIG1 0.0428 43 H 0.2218 1.0771 1.9895 H 1 LIG1 0.0428 44 H 1.0923 0.5859 3.4274 H 1 LIG1 0.0428 45 H 4.9025 1.3303 1.3691 H 1 LIG1 0.0622 46 H 2.9617 4.0892 -1.3480 H 1 LIG1 0.0622 47 H 7.0348 1.7205 0.2303 H 1 LIG1 0.0632 48 H 5.1238 4.4662 -2.4830 H 1 LIG1 0.0632 49 H -0.7969 3.6411 4.2915 H 1 LIG1 0.0427 50 H -1.3101 2.2041 3.4353 H 1 LIG1 0.0427 51 H -0.1713 0.7880 5.1709 H 1 LIG1 0.0282 52 H 0.5050 2.2185 5.9107 H 1 LIG1 0.0282 53 H -1.8614 3.0089 6.4350 H 1 LIG1 0.0345 54 H -2.4778 1.5623 5.6898 H 1 LIG1 0.0345 55 H -1.0386 0.1346 10.0138 H 1 LIG1 0.0625 56 H -0.2557 3.7054 7.6780 H 1 LIG1 0.0625 57 H 0.1794 1.1340 11.9125 H 1 LIG1 0.0646 58 H 0.9488 4.6719 9.5838 H 1 LIG1 0.0646 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 32 1 11 6 11 1 12 6 33 1 13 6 34 1 14 7 12 1 15 7 35 1 16 7 36 1 17 8 13 ar 18 8 14 ar 19 9 37 1 20 9 38 1 21 9 39 1 22 10 40 1 23 11 15 1 24 11 41 1 25 11 42 1 26 12 15 1 27 12 43 1 28 12 44 1 29 13 16 ar 30 13 45 1 31 14 17 ar 32 14 46 1 33 15 18 1 34 16 19 ar 35 16 47 1 36 17 19 ar 37 17 48 1 38 18 20 1 39 18 49 1 40 18 50 1 41 19 21 1 42 20 22 1 43 20 51 1 44 20 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 2 49 23 25 1 50 25 26 ar 51 25 27 ar 52 26 28 ar 53 26 55 1 54 27 29 ar 55 27 56 1 56 28 30 ar 57 28 57 1 58 29 30 ar 59 29 58 1 60 30 31 1 @MOLECULE Molecule-1 58 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O 1.2317 2.0526 -0.0670 O.3 1 LIG1 -0.4514 2 C 1.2904 0.9524 -0.8626 C.2 1 LIG1 0.3366 3 C 2.2641 2.4184 0.8616 C.3 1 LIG1 0.1408 4 C 0.0499 0.8104 -1.7566 C.3 1 LIG1 0.1488 5 O 2.2090 0.1316 -0.8893 O.2 1 LIG1 -0.2479 6 C 1.7782 3.7386 1.5022 C.3 1 LIG1 0.0043 7 C 2.3427 1.3836 2.0189 C.3 1 LIG1 0.0043 8 C 3.6008 2.6743 0.1383 C.ar 1 LIG1 -0.0041 9 C 0.1970 -0.2817 -2.8291 C.3 1 LIG1 -0.0285 10 O -0.2373 2.0412 -2.3927 O.3 1 LIG1 -0.3809 11 C 0.4893 3.5591 2.3284 C.3 1 LIG1 0.0028 12 C 1.0219 1.2810 2.8033 C.3 1 LIG1 0.0028 13 C 4.8217 2.1003 0.5704 C.ar 1 LIG1 -0.0534 14 C 3.6170 3.5213 -0.9949 C.ar 1 LIG1 -0.0534 15 N 0.6867 2.5783 3.3969 N.3 1 LIG1 -0.3020 16 C 6.0220 2.3654 -0.1174 C.ar 1 LIG1 -0.0430 17 C 4.8163 3.7864 -1.6830 C.ar 1 LIG1 -0.0430 18 C -0.5391 2.4948 4.1907 C.3 1 LIG1 -0.0007 19 C 6.0211 3.2081 -1.2441 C.ar 1 LIG1 0.0410 20 C -0.3204 1.7642 5.5268 C.3 1 LIG1 -0.0332 21 CL 7.4927 3.5304 -2.0851 Cl 1 LIG1 -0.0835 22 C -1.5631 1.8445 6.4285 C.3 1 LIG1 0.0116 23 C -1.3617 1.1209 7.7641 C.2 1 LIG1 0.1632 24 O -1.8193 -0.0153 7.8848 O.2 1 LIG1 -0.2921 25 C -0.6208 1.8216 8.8556 C.ar 1 LIG1 0.0176 26 C -0.4141 1.1523 10.0851 C.ar 1 LIG1 -0.0486 27 C -0.1182 3.1375 8.7051 C.ar 1 LIG1 -0.0486 28 C 0.2785 1.7802 11.1386 C.ar 1 LIG1 -0.0258 29 C 0.5747 3.7641 9.7596 C.ar 1 LIG1 -0.0258 30 C 0.7735 3.0868 10.9764 C.ar 1 LIG1 0.1234 31 F 1.4396 3.6909 11.9886 F 1 LIG1 -0.2055 32 H -0.7932 0.5633 -1.1110 H 1 LIG1 0.0707 33 H 2.5589 4.1396 2.1507 H 1 LIG1 0.0320 34 H 1.6047 4.4949 0.7362 H 1 LIG1 0.0320 35 H 2.6297 0.3980 1.6535 H 1 LIG1 0.0320 36 H 3.1163 1.6784 2.7291 H 1 LIG1 0.0320 37 H -0.7106 -0.3671 -3.4272 H 1 LIG1 0.0260 38 H 1.0228 -0.0665 -3.5086 H 1 LIG1 0.0260 39 H 0.3805 -1.2578 -2.3785 H 1 LIG1 0.0260 40 H -1.0212 1.9374 -2.9099 H 1 LIG1 0.2105 41 H 0.2139 4.5206 2.7634 H 1 LIG1 0.0428 42 H -0.3383 3.2550 1.6852 H 1 LIG1 0.0428 43 H 0.2140 0.9367 2.1558 H 1 LIG1 0.0428 44 H 1.1454 0.5300 3.5821 H 1 LIG1 0.0428 45 H 4.8662 1.4444 1.4252 H 1 LIG1 0.0622 46 H 2.6996 3.9697 -1.3475 H 1 LIG1 0.0622 47 H 6.9451 1.9185 0.2214 H 1 LIG1 0.0632 48 H 4.8094 4.4331 -2.5480 H 1 LIG1 0.0632 49 H -0.8763 3.5071 4.4184 H 1 LIG1 0.0427 50 H -1.3369 2.0228 3.6148 H 1 LIG1 0.0427 51 H -0.0803 0.7151 5.3543 H 1 LIG1 0.0282 52 H 0.5403 2.1982 6.0372 H 1 LIG1 0.0282 53 H -1.8485 2.8807 6.6077 H 1 LIG1 0.0345 54 H -2.4095 1.3854 5.9168 H 1 LIG1 0.0345 55 H -0.7849 0.1482 10.2338 H 1 LIG1 0.0625 56 H -0.2482 3.6904 7.7875 H 1 LIG1 0.0625 57 H 0.4299 1.2584 12.0720 H 1 LIG1 0.0646 58 H 0.9548 4.7673 9.6341 H 1 LIG1 0.0646 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 32 1 11 6 11 1 12 6 33 1 13 6 34 1 14 7 12 1 15 7 35 1 16 7 36 1 17 8 13 ar 18 8 14 ar 19 9 37 1 20 9 38 1 21 9 39 1 22 10 40 1 23 11 15 1 24 11 41 1 25 11 42 1 26 12 15 1 27 12 43 1 28 12 44 1 29 13 16 ar 30 13 45 1 31 14 17 ar 32 14 46 1 33 15 18 1 34 16 19 ar 35 16 47 1 36 17 19 ar 37 17 48 1 38 18 20 1 39 18 49 1 40 18 50 1 41 19 21 1 42 20 22 1 43 20 51 1 44 20 52 1 45 22 23 1 46 22 53 1 47 22 54 1 48 23 24 2 49 23 25 1 50 25 26 ar 51 25 27 ar 52 26 28 ar 53 26 55 1 54 27 29 ar 55 27 56 1 56 28 30 ar 57 28 57 1 58 29 30 ar 59 29 58 1 60 30 31 1 @MOLECULE MEBUTAMATE 36 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3527 0.6331 0.2443 C.3 1 LIG1 0.0389 2 C 0.4588 -0.9177 -0.0020 C.3 1 LIG1 -0.0325 3 C 1.5162 1.3511 -0.4956 C.3 1 LIG1 0.1027 4 C -0.9966 1.1311 -0.3497 C.3 1 LIG1 0.1027 5 C 0.4290 0.9504 1.7572 C.3 1 LIG1 -0.0531 6 C -0.5504 -1.7614 0.8255 C.3 1 LIG1 -0.0526 7 C 1.8843 -1.4904 0.1897 C.3 1 LIG1 -0.0617 8 O 1.4789 2.7651 -0.3599 O.3 1 LIG1 -0.4499 9 O -1.2659 2.4938 -0.0476 O.3 1 LIG1 -0.4499 10 C -0.8371 -3.1524 0.2394 C.3 1 LIG1 -0.0650 11 C 2.3471 3.5224 -1.0422 C.2 1 LIG1 0.3977 12 C -2.2859 3.1210 -0.6470 C.2 1 LIG1 0.3977 13 N 2.0991 4.8453 -0.7523 N.am 1 LIG1 -0.2950 14 O 3.2190 3.1017 -1.8010 O.2 1 LIG1 -0.2267 15 N -2.3357 4.4179 -0.1872 N.am 1 LIG1 -0.2950 16 O -3.0493 2.6183 -1.4700 O.2 1 LIG1 -0.2267 17 H 0.2128 -1.0748 -1.0536 H 1 LIG1 0.0305 18 H 2.4776 1.0228 -0.1009 H 1 LIG1 0.0705 19 H 1.4944 1.0879 -1.5544 H 1 LIG1 0.0705 20 H -0.9861 0.9927 -1.4322 H 1 LIG1 0.0705 21 H -1.8376 0.5534 0.0277 H 1 LIG1 0.0705 22 H 0.4099 2.0241 1.9450 H 1 LIG1 0.0237 23 H -0.4103 0.5230 2.3055 H 1 LIG1 0.0237 24 H 1.3465 0.5686 2.2040 H 1 LIG1 0.0237 25 H -0.1886 -1.8719 1.8485 H 1 LIG1 0.0265 26 H -1.5091 -1.2560 0.9133 H 1 LIG1 0.0265 27 H 1.9101 -2.5676 0.0330 H 1 LIG1 0.0233 28 H 2.5950 -1.0766 -0.5247 H 1 LIG1 0.0233 29 H 2.2657 -1.3040 1.1933 H 1 LIG1 0.0233 30 H -1.5979 -3.6658 0.8278 H 1 LIG1 0.0230 31 H -1.2070 -3.0805 -0.7837 H 1 LIG1 0.0230 32 H 0.0477 -3.7877 0.2337 H 1 LIG1 0.0230 33 H 2.6751 5.5469 -1.1937 H 1 LIG1 0.1482 34 H 1.3517 5.0621 -0.1103 H 1 LIG1 0.1482 35 H -3.0576 5.0245 -0.5471 H 1 LIG1 0.1482 36 H -1.6547 4.7088 0.4981 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 17 1 8 3 8 1 9 3 18 1 10 3 19 1 11 4 9 1 12 4 20 1 13 4 21 1 14 5 22 1 15 5 23 1 16 5 24 1 17 6 10 1 18 6 25 1 19 6 26 1 20 7 27 1 21 7 28 1 22 7 29 1 23 8 11 1 24 9 12 1 25 10 30 1 26 10 31 1 27 10 32 1 28 11 13 am 29 11 14 2 30 12 15 am 31 12 16 2 32 13 33 1 33 13 34 1 34 15 35 1 35 15 36 1 @MOLECULE MEBUTAMATE 36 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3246 0.6512 0.7022 C.3 1 LIG1 0.0389 2 C 0.3619 -0.9190 0.7915 C.3 1 LIG1 -0.0325 3 C 1.4378 1.1536 -0.2536 C.3 1 LIG1 0.1027 4 C -1.0740 1.0844 0.1782 C.3 1 LIG1 0.1027 5 C 0.5282 1.2582 2.1141 C.3 1 LIG1 -0.0531 6 C 0.2260 -1.6305 -0.5833 C.3 1 LIG1 -0.0526 7 C 1.5934 -1.4729 1.5491 C.3 1 LIG1 -0.0617 8 O 1.5220 2.5715 -0.2859 O.3 1 LIG1 -0.4499 9 O -1.2789 2.4900 0.2347 O.3 1 LIG1 -0.4499 10 C -0.1534 -3.1168 -0.4940 C.3 1 LIG1 -0.0650 11 C 2.3633 3.1682 -1.1394 C.2 1 LIG1 0.3977 12 C -2.4092 3.0182 -0.2517 C.2 1 LIG1 0.3977 13 N 2.2567 4.5318 -0.9811 N.am 1 LIG1 -0.2950 14 O 3.1061 2.5902 -1.9314 O.2 1 LIG1 -0.2267 15 N -2.3658 4.3837 -0.0806 N.am 1 LIG1 -0.2950 16 O -3.3303 2.3848 -0.7648 O.2 1 LIG1 -0.2267 17 H -0.5084 -1.2119 1.3810 H 1 LIG1 0.0305 18 H 2.4075 0.7633 0.0553 H 1 LIG1 0.0705 19 H 1.2535 0.7875 -1.2644 H 1 LIG1 0.0705 20 H -1.2085 0.7718 -0.8566 H 1 LIG1 0.0705 21 H -1.8558 0.5985 0.7637 H 1 LIG1 0.0705 22 H 0.3799 2.3380 2.1247 H 1 LIG1 0.0237 23 H -0.1699 0.8311 2.8348 H 1 LIG1 0.0237 24 H 1.5393 1.0962 2.4867 H 1 LIG1 0.0237 25 H -0.5404 -1.1555 -1.1912 H 1 LIG1 0.0265 26 H 1.1536 -1.5333 -1.1485 H 1 LIG1 0.0265 27 H 1.5639 -2.5587 1.6241 H 1 LIG1 0.0233 28 H 2.5284 -1.2112 1.0548 H 1 LIG1 0.0233 29 H 1.6436 -1.1154 2.5765 H 1 LIG1 0.0233 30 H -0.3296 -3.5261 -1.4890 H 1 LIG1 0.0230 31 H 0.6332 -3.7160 -0.0372 H 1 LIG1 0.0230 32 H -1.0663 -3.2575 0.0851 H 1 LIG1 0.0230 33 H 2.8327 5.1259 -1.5590 H 1 LIG1 0.1482 34 H 1.6095 4.8840 -0.2919 H 1 LIG1 0.1482 35 H -3.1525 4.9299 -0.3993 H 1 LIG1 0.1482 36 H -1.5517 4.7849 0.3601 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 17 1 8 3 8 1 9 3 18 1 10 3 19 1 11 4 9 1 12 4 20 1 13 4 21 1 14 5 22 1 15 5 23 1 16 5 24 1 17 6 10 1 18 6 25 1 19 6 26 1 20 7 27 1 21 7 28 1 22 7 29 1 23 8 11 1 24 9 12 1 25 10 30 1 26 10 31 1 27 10 32 1 28 11 13 am 29 11 14 2 30 12 15 am 31 12 16 2 32 13 33 1 33 13 34 1 34 15 35 1 35 15 36 1 @MOLECULE MEBUTAMATE 36 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1681 0.6112 0.6543 C.3 1 LIG1 0.0389 2 C -0.8209 -0.8057 0.4516 C.3 1 LIG1 -0.0325 3 C 1.3099 0.5851 0.1852 C.3 1 LIG1 0.1027 4 C -0.9782 1.6523 -0.1691 C.3 1 LIG1 0.1027 5 C -0.2392 1.0081 2.1513 C.3 1 LIG1 -0.0531 6 C -0.7493 -1.3277 -1.0103 C.3 1 LIG1 -0.0526 7 C -0.2830 -1.8863 1.4212 C.3 1 LIG1 -0.0617 8 O 1.9814 1.8091 0.4486 O.3 1 LIG1 -0.4499 9 O -0.5855 2.9939 0.0893 O.3 1 LIG1 -0.4499 10 C -1.7170 -2.4802 -1.3208 C.3 1 LIG1 -0.0650 11 C 3.2346 1.9870 0.0123 C.2 1 LIG1 0.3977 12 C -1.1442 3.9959 -0.6013 C.2 1 LIG1 0.3977 13 N 3.6567 3.2428 0.3871 N.am 1 LIG1 -0.2950 14 O 3.8950 1.1627 -0.6181 O.2 1 LIG1 -0.2267 15 N -0.6000 5.1847 -0.1697 N.am 1 LIG1 -0.2950 16 O -2.0010 3.8703 -1.4749 O.2 1 LIG1 -0.2267 17 H -1.8796 -0.6907 0.6897 H 1 LIG1 0.0305 18 H 1.8534 -0.2148 0.6881 H 1 LIG1 0.0705 19 H 1.3571 0.3793 -0.8849 H 1 LIG1 0.0705 20 H -0.8587 1.4723 -1.2368 H 1 LIG1 0.0705 21 H -2.0416 1.5553 0.0549 H 1 LIG1 0.0705 22 H 0.0815 2.0358 2.3217 H 1 LIG1 0.0237 23 H -1.2551 0.9206 2.5378 H 1 LIG1 0.0237 24 H 0.4115 0.3902 2.7693 H 1 LIG1 0.0237 25 H -0.9822 -0.5344 -1.7167 H 1 LIG1 0.0265 26 H 0.2676 -1.6437 -1.2457 H 1 LIG1 0.0265 27 H -0.7854 -2.8413 1.2770 H 1 LIG1 0.0233 28 H 0.7838 -2.0618 1.2855 H 1 LIG1 0.0233 29 H -0.4520 -1.6278 2.4654 H 1 LIG1 0.0233 30 H -1.6866 -2.7285 -2.3819 H 1 LIG1 0.0230 31 H -1.4659 -3.3877 -0.7733 H 1 LIG1 0.0230 32 H -2.7446 -2.2101 -1.0763 H 1 LIG1 0.0230 33 H 4.5895 3.5295 0.1296 H 1 LIG1 0.1482 34 H 3.0186 3.8264 0.9069 H 1 LIG1 0.1482 35 H -0.9215 6.0402 -0.5980 H 1 LIG1 0.1482 36 H 0.0958 5.1551 0.5603 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 17 1 8 3 8 1 9 3 18 1 10 3 19 1 11 4 9 1 12 4 20 1 13 4 21 1 14 5 22 1 15 5 23 1 16 5 24 1 17 6 10 1 18 6 25 1 19 6 26 1 20 7 27 1 21 7 28 1 22 7 29 1 23 8 11 1 24 9 12 1 25 10 30 1 26 10 31 1 27 10 32 1 28 11 13 am 29 11 14 2 30 12 15 am 31 12 16 2 32 13 33 1 33 13 34 1 34 15 35 1 35 15 36 1 @MOLECULE MEBUTAMATE 36 35 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0016 0.6043 0.2360 C.3 1 LIG1 0.0389 2 C -0.4703 -0.8186 -0.2433 C.3 1 LIG1 -0.0325 3 C 1.5392 0.7270 0.0431 C.3 1 LIG1 0.1027 4 C -0.6977 1.6753 -0.6502 C.3 1 LIG1 0.1027 5 C -0.3506 0.8206 1.7275 C.3 1 LIG1 -0.0531 6 C -1.9640 -1.1253 0.0568 C.3 1 LIG1 -0.0526 7 C 0.4069 -1.9827 0.2783 C.3 1 LIG1 -0.0617 8 O 2.0513 1.9990 0.4159 O.3 1 LIG1 -0.4499 9 O -0.4606 3.0042 -0.2044 O.3 1 LIG1 -0.4499 10 C -2.5728 -2.2197 -0.8333 C.3 1 LIG1 -0.0650 11 C 3.3387 2.2902 0.1911 C.2 1 LIG1 0.3977 12 C -0.8298 4.0400 -0.9686 C.2 1 LIG1 0.3977 13 N 3.5812 3.5742 0.6248 N.am 1 LIG1 -0.2950 14 O 4.1635 1.5336 -0.3190 O.2 1 LIG1 -0.2267 15 N -0.4946 5.2069 -0.3191 N.am 1 LIG1 -0.2950 16 O -1.3774 3.9581 -2.0669 O.2 1 LIG1 -0.2267 17 H -0.3596 -0.8245 -1.3290 H 1 LIG1 0.0305 18 H 2.0589 -0.0120 0.6527 H 1 LIG1 0.0705 19 H 1.7948 0.5244 -0.9983 H 1 LIG1 0.0705 20 H -0.3544 1.5696 -1.6807 H 1 LIG1 0.0705 21 H -1.7767 1.5376 -0.6681 H 1 LIG1 0.0705 22 H 0.0152 1.7806 2.0925 H 1 LIG1 0.0237 23 H -1.4271 0.8124 1.8968 H 1 LIG1 0.0237 24 H 0.0913 0.0531 2.3621 H 1 LIG1 0.0237 25 H -2.0801 -1.4097 1.1033 H 1 LIG1 0.0265 26 H -2.5823 -0.2399 -0.0702 H 1 LIG1 0.0265 27 H 0.0340 -2.9493 -0.0563 H 1 LIG1 0.0233 28 H 1.4310 -1.9244 -0.0886 H 1 LIG1 0.0233 29 H 0.4386 -2.0114 1.3671 H 1 LIG1 0.0233 30 H -3.6346 -2.3411 -0.6177 H 1 LIG1 0.0230 31 H -2.4796 -1.9659 -1.8895 H 1 LIG1 0.0230 32 H -2.1003 -3.1886 -0.6768 H 1 LIG1 0.0230 33 H 4.5146 3.9444 0.5225 H 1 LIG1 0.1482 34 H 2.8170 4.0951 1.0280 H 1 LIG1 0.1482 35 H -0.7111 6.0834 -0.7703 H 1 LIG1 0.1482 36 H -0.0544 5.1408 0.5864 H 1 LIG1 0.1482 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 17 1 8 3 8 1 9 3 18 1 10 3 19 1 11 4 9 1 12 4 20 1 13 4 21 1 14 5 22 1 15 5 23 1 16 5 24 1 17 6 10 1 18 6 25 1 19 6 26 1 20 7 27 1 21 7 28 1 22 7 29 1 23 8 11 1 24 9 12 1 25 10 30 1 26 10 31 1 27 10 32 1 28 11 13 am 29 11 14 2 30 12 15 am 31 12 16 2 32 13 33 1 33 13 34 1 34 15 35 1 35 15 36 1 @MOLECULE ALBUTEROL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2239 1.5463 -0.0630 C.3 1 LIG1 0.0926 2 C 0.2394 0.0076 -0.0647 C.3 1 LIG1 0.0266 3 O 1.5547 2.0163 -0.1621 O.3 1 LIG1 -0.3859 4 C -0.6413 2.0795 -1.1956 C.ar 1 LIG1 -0.0174 5 N 0.8447 -0.5250 1.1624 N.3 1 LIG1 -0.3086 6 C -1.9334 2.5750 -0.9212 C.ar 1 LIG1 -0.0472 7 C -0.1715 2.0724 -2.5264 C.ar 1 LIG1 -0.0526 8 C 0.8914 -1.9887 1.3174 C.3 1 LIG1 0.0108 9 C -2.7535 3.0652 -1.9598 C.ar 1 LIG1 0.0195 10 C -0.9822 2.5626 -3.5673 C.ar 1 LIG1 -0.0195 11 C 1.5700 -2.2909 2.6648 C.3 1 LIG1 -0.0473 12 C -0.5300 -2.5871 1.3271 C.3 1 LIG1 -0.0473 13 C 1.7221 -2.6327 0.1888 C.3 1 LIG1 -0.0473 14 C -4.1377 3.5935 -1.6218 C.3 1 LIG1 0.0727 15 C -2.2708 3.0603 -3.2900 C.ar 1 LIG1 0.1222 16 O -4.1220 4.9596 -1.2669 O.3 1 LIG1 -0.3903 17 O -3.0352 3.5332 -4.3188 O.3 1 LIG1 -0.5064 18 H -0.1849 1.9070 0.8823 H 1 LIG1 0.0656 19 H -0.7894 -0.3419 -0.1470 H 1 LIG1 0.0453 20 H 0.7641 -0.3493 -0.9509 H 1 LIG1 0.0453 21 H 2.0247 1.7494 0.6122 H 1 LIG1 0.2103 22 H 1.7838 -0.1545 1.2614 H 1 LIG1 0.1225 23 H -2.3013 2.5815 0.0946 H 1 LIG1 0.0626 24 H 0.8137 1.6915 -2.7529 H 1 LIG1 0.0622 25 H -0.6088 2.5544 -4.5808 H 1 LIG1 0.0654 26 H 1.6363 -3.3644 2.8457 H 1 LIG1 0.0247 27 H 2.5841 -1.8909 2.7002 H 1 LIG1 0.0247 28 H 1.0151 -1.8538 3.4960 H 1 LIG1 0.0247 29 H -0.5049 -3.6518 1.5620 H 1 LIG1 0.0247 30 H -1.1599 -2.1030 2.0744 H 1 LIG1 0.0247 31 H -1.0249 -2.4901 0.3609 H 1 LIG1 0.0247 32 H 1.8544 -3.7014 0.3613 H 1 LIG1 0.0247 33 H 1.2437 -2.5285 -0.7851 H 1 LIG1 0.0247 34 H 2.7158 -2.1882 0.1208 H 1 LIG1 0.0247 35 H -4.8201 3.4489 -2.4596 H 1 LIG1 0.0608 36 H -4.5501 3.0223 -0.7894 H 1 LIG1 0.0608 37 H -5.0075 5.2322 -1.0817 H 1 LIG1 0.2098 38 H -2.5986 3.4920 -5.1556 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 18 1 5 2 5 1 6 2 19 1 7 2 20 1 8 3 21 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 22 1 13 6 9 ar 14 6 23 1 15 7 10 ar 16 7 24 1 17 8 11 1 18 8 12 1 19 8 13 1 20 9 14 1 21 9 15 ar 22 10 15 ar 23 10 25 1 24 11 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 12 30 1 29 12 31 1 30 13 32 1 31 13 33 1 32 13 34 1 33 14 16 1 34 14 35 1 35 14 36 1 36 15 17 1 37 16 37 1 38 17 38 1 @MOLECULE ALBUTEROL 38 38 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4157 1.5432 -0.1482 C.3 1 LIG1 0.0926 2 C 0.0881 0.0576 0.0854 C.3 1 LIG1 0.0266 3 O 0.1899 2.2513 1.0552 O.3 1 LIG1 -0.3859 4 C -0.4179 2.1117 -1.2868 C.ar 1 LIG1 -0.0174 5 N 1.0790 -0.5779 0.9628 N.3 1 LIG1 -0.3086 6 C -1.7933 2.3761 -1.1085 C.ar 1 LIG1 -0.0472 7 C 0.1794 2.3694 -2.5380 C.ar 1 LIG1 -0.0526 8 C 0.9177 -2.0123 1.2522 C.3 1 LIG1 0.0108 9 C -2.5701 2.8973 -2.1649 C.ar 1 LIG1 0.0195 10 C -0.5885 2.8917 -3.5958 C.ar 1 LIG1 -0.0195 11 C 2.0672 -2.4300 2.1857 C.3 1 LIG1 -0.0473 12 C -0.4260 -2.2803 1.9596 C.3 1 LIG1 -0.0473 13 C 1.0024 -2.8466 -0.0422 C.3 1 LIG1 -0.0473 14 C -4.0462 3.1727 -1.9318 C.3 1 LIG1 0.0727 15 C -1.9603 3.1581 -3.4148 C.ar 1 LIG1 0.1222 16 O -4.2799 4.4709 -1.4296 O.3 1 LIG1 -0.3903 17 O -2.6810 3.6681 -4.4573 O.3 1 LIG1 -0.5064 18 H 1.4712 1.6491 -0.4036 H 1 LIG1 0.0656 19 H -0.9197 -0.0387 0.4891 H 1 LIG1 0.0453 20 H 0.0875 -0.4423 -0.8829 H 1 LIG1 0.0453 21 H 0.4546 3.1493 0.9275 H 1 LIG1 0.2103 22 H 2.0127 -0.4031 0.6058 H 1 LIG1 0.1225 23 H -2.2571 2.1784 -0.1528 H 1 LIG1 0.0626 24 H 1.2294 2.1685 -2.6927 H 1 LIG1 0.0622 25 H -0.1182 3.0872 -4.5484 H 1 LIG1 0.0654 26 H 2.0060 -3.4876 2.4448 H 1 LIG1 0.0247 27 H 3.0399 -2.2634 1.7211 H 1 LIG1 0.0247 28 H 2.0472 -1.8640 3.1180 H 1 LIG1 0.0247 29 H -0.5003 -3.3204 2.2791 H 1 LIG1 0.0247 30 H -0.5385 -1.6571 2.8476 H 1 LIG1 0.0247 31 H -1.2792 -2.0886 1.3088 H 1 LIG1 0.0247 32 H 0.9985 -3.9143 0.1797 H 1 LIG1 0.0247 33 H 0.1590 -2.6611 -0.7074 H 1 LIG1 0.0247 34 H 1.9172 -2.6324 -0.5962 H 1 LIG1 0.0247 35 H -4.6116 3.0380 -2.8541 H 1 LIG1 0.0608 36 H -4.4429 2.4474 -1.2207 H 1 LIG1 0.0608 37 H -5.2109 4.5861 -1.3159 H 1 LIG1 0.2098 38 H -2.1620 3.8121 -5.2334 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 18 1 5 2 5 1 6 2 19 1 7 2 20 1 8 3 21 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 22 1 13 6 9 ar 14 6 23 1 15 7 10 ar 16 7 24 1 17 8 11 1 18 8 12 1 19 8 13 1 20 9 14 1 21 9 15 ar 22 10 15 ar 23 10 25 1 24 11 26 1 25 11 27 1 26 11 28 1 27 12 29 1 28 12 30 1 29 12 31 1 30 13 32 1 31 13 33 1 32 13 34 1 33 14 16 1 34 14 35 1 35 14 36 1 36 15 17 1 37 16 37 1 38 17 38 1 @MOLECULE ETIDOCAINE 48 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0783 1.7915 0.3064 N.am 1 LIG1 -0.2837 2 C -0.6347 1.2123 -0.6753 C.2 1 LIG1 0.2344 3 C 1.0281 2.8360 0.1498 C.ar 1 LIG1 0.0393 4 C -1.5437 0.0446 -0.2433 C.3 1 LIG1 0.0873 5 O -0.5715 1.5550 -1.8570 O.2 1 LIG1 -0.2737 6 C 0.6655 4.1203 -0.3450 C.ar 1 LIG1 -0.0290 7 C 2.3621 2.5970 0.5674 C.ar 1 LIG1 -0.0290 8 N -0.8152 -1.2560 -0.2352 N.3 1 LIG1 -0.2918 9 C -2.8718 -0.0052 -1.0507 C.3 1 LIG1 -0.0317 10 C -0.7660 4.4789 -0.7139 C.3 1 LIG1 -0.0379 11 C 1.6532 5.1189 -0.4752 C.ar 1 LIG1 -0.0571 12 C 2.7729 1.2566 1.1549 C.3 1 LIG1 -0.0379 13 C 3.3330 3.6107 0.4342 C.ar 1 LIG1 -0.0571 14 C -1.5288 -2.3195 0.4788 C.3 1 LIG1 -0.0007 15 C -0.2662 -1.6907 -1.5289 C.3 1 LIG1 -0.0032 16 C -3.7615 1.2351 -0.8668 C.3 1 LIG1 -0.0634 17 C 2.9822 4.8649 -0.0942 C.ar 1 LIG1 -0.0611 18 C -0.5586 -3.3911 1.0091 C.3 1 LIG1 -0.0430 19 C 1.2648 -1.6001 -1.5128 C.3 1 LIG1 -0.0523 20 C -1.2718 -4.4640 1.8392 C.3 1 LIG1 -0.0641 21 H -1.8215 0.2617 0.7898 H 1 LIG1 0.0558 22 H 0.0524 1.3402 1.2088 H 1 LIG1 0.1549 23 H -2.6770 -0.1435 -2.1143 H 1 LIG1 0.0282 24 H -3.4593 -0.8700 -0.7448 H 1 LIG1 0.0282 25 H -0.9292 5.5542 -0.6371 H 1 LIG1 0.0278 26 H -0.9819 4.1810 -1.7396 H 1 LIG1 0.0278 27 H -1.4823 3.9944 -0.0503 H 1 LIG1 0.0278 28 H 1.3911 6.0940 -0.8590 H 1 LIG1 0.0621 29 H 2.1766 1.0273 2.0384 H 1 LIG1 0.0278 30 H 2.6304 0.4598 0.4261 H 1 LIG1 0.0278 31 H 3.8223 1.2555 1.4508 H 1 LIG1 0.0278 32 H 4.3538 3.4315 0.7387 H 1 LIG1 0.0621 33 H -2.0566 -1.8955 1.3341 H 1 LIG1 0.0427 34 H -2.2881 -2.7707 -0.1617 H 1 LIG1 0.0427 35 H -0.5584 -2.7166 -1.7559 H 1 LIG1 0.0424 36 H -0.6529 -1.0994 -2.3580 H 1 LIG1 0.0424 37 H -4.7026 1.1162 -1.4040 H 1 LIG1 0.0230 38 H -3.9994 1.3966 0.1848 H 1 LIG1 0.0230 39 H -3.2829 2.1384 -1.2455 H 1 LIG1 0.0230 40 H 3.7301 5.6378 -0.1939 H 1 LIG1 0.0618 41 H -0.0358 -3.8784 0.1862 H 1 LIG1 0.0275 42 H 0.2084 -2.9170 1.6228 H 1 LIG1 0.0275 43 H 1.6825 -1.9881 -2.4418 H 1 LIG1 0.0242 44 H 1.6001 -0.5686 -1.4118 H 1 LIG1 0.0242 45 H 1.6914 -2.1762 -0.6914 H 1 LIG1 0.0242 46 H -0.5630 -5.2077 2.2038 H 1 LIG1 0.0230 47 H -1.7696 -4.0267 2.7051 H 1 LIG1 0.0230 48 H -2.0244 -4.9843 1.2461 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 22 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 15 1 17 9 16 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 17 ar 29 13 32 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 19 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 18 20 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE ETIDOCAINE 48 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.3194 1.4834 -0.3722 N.am 1 LIG1 -0.2837 2 C -0.1195 0.8664 -1.4833 C.2 1 LIG1 0.2344 3 C 1.0342 2.7076 -0.3444 C.ar 1 LIG1 0.0393 4 C -1.0136 -0.3740 -1.2726 C.3 1 LIG1 0.0873 5 O 0.1521 1.2418 -2.6240 O.2 1 LIG1 -0.2737 6 C 0.3787 3.8704 0.1321 C.ar 1 LIG1 -0.0290 7 C 2.3993 2.7736 -0.7305 C.ar 1 LIG1 -0.0290 8 N -0.4064 -1.3907 -0.3487 N.3 1 LIG1 -0.2918 9 C -2.4284 0.1021 -0.8245 C.3 1 LIG1 -0.0317 10 C -1.0719 3.8231 0.5824 C.3 1 LIG1 -0.0379 11 C 1.0739 5.0962 0.1800 C.ar 1 LIG1 -0.0571 12 C 3.1647 1.5387 -1.1765 C.3 1 LIG1 -0.0379 13 C 3.0775 4.0094 -0.6786 C.ar 1 LIG1 -0.0571 14 C -1.2753 -2.5563 -0.1174 C.3 1 LIG1 -0.0007 15 C 0.9373 -1.8437 -0.7522 C.3 1 LIG1 -0.0032 16 C -3.1444 1.0298 -1.8221 C.3 1 LIG1 -0.0634 17 C 2.4172 5.1671 -0.2297 C.ar 1 LIG1 -0.0611 18 C -1.8968 -2.4816 1.2882 C.3 1 LIG1 -0.0430 19 C 1.7164 -2.4068 0.4483 C.3 1 LIG1 -0.0523 20 C -2.8361 -3.6577 1.5754 C.3 1 LIG1 -0.0641 21 H -1.1227 -0.8502 -2.2490 H 1 LIG1 0.0558 22 H -0.0276 1.1360 0.5099 H 1 LIG1 0.1549 23 H -3.0960 -0.7447 -0.6793 H 1 LIG1 0.0282 24 H -2.3657 0.5977 0.1454 H 1 LIG1 0.0282 25 H -1.4041 4.7901 0.9610 H 1 LIG1 0.0278 26 H -1.7185 3.5484 -0.2510 H 1 LIG1 0.0278 27 H -1.2026 3.0890 1.3778 H 1 LIG1 0.0278 28 H 0.5796 5.9899 0.5318 H 1 LIG1 0.0621 29 H 3.0253 0.7247 -0.4651 H 1 LIG1 0.0278 30 H 2.8252 1.2084 -2.1578 H 1 LIG1 0.0278 31 H 4.2345 1.7382 -1.2429 H 1 LIG1 0.0278 32 H 4.1140 4.0741 -0.9757 H 1 LIG1 0.0621 33 H -2.0402 -2.6454 -0.8894 H 1 LIG1 0.0427 34 H -0.7264 -3.4964 -0.1855 H 1 LIG1 0.0427 35 H 0.8669 -2.5792 -1.5555 H 1 LIG1 0.0424 36 H 1.5495 -1.0406 -1.1549 H 1 LIG1 0.0424 37 H -4.1547 1.2541 -1.4798 H 1 LIG1 0.0230 38 H -2.6278 1.9814 -1.9459 H 1 LIG1 0.0230 39 H -3.2249 0.5619 -2.8036 H 1 LIG1 0.0230 40 H 2.9447 6.1088 -0.1908 H 1 LIG1 0.0618 41 H -1.1021 -2.4695 2.0351 H 1 LIG1 0.0275 42 H -2.4466 -1.5503 1.4191 H 1 LIG1 0.0275 43 H 2.7261 -2.6890 0.1495 H 1 LIG1 0.0242 44 H 1.8053 -1.6610 1.2388 H 1 LIG1 0.0242 45 H 1.2475 -3.2920 0.8770 H 1 LIG1 0.0242 46 H -3.2551 -3.5839 2.5792 H 1 LIG1 0.0230 47 H -3.6664 -3.6792 0.8691 H 1 LIG1 0.0230 48 H -2.3092 -4.6096 1.5042 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 22 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 15 1 17 9 16 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 17 ar 29 13 32 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 19 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 18 20 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE ETIDOCAINE 48 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1631 0.6662 1.4515 N.am 1 LIG1 -0.2837 2 C 0.5082 0.4541 0.1696 C.2 1 LIG1 0.2344 3 C 0.6674 1.7074 2.2729 C.ar 1 LIG1 0.0393 4 C -0.0055 -0.8582 -0.4696 C.3 1 LIG1 0.0873 5 O 1.1978 1.2392 -0.4828 O.2 1 LIG1 -0.2737 6 C 1.5325 1.3661 3.3428 C.ar 1 LIG1 -0.0290 7 C 0.2848 3.0622 2.0791 C.ar 1 LIG1 -0.0290 8 N -1.2263 -0.7423 -1.3342 N.3 1 LIG1 -0.2918 9 C 1.1462 -1.5471 -1.2548 C.3 1 LIG1 -0.0317 10 C 1.9402 -0.0770 3.5900 C.3 1 LIG1 -0.0379 11 C 2.0379 2.3769 4.1860 C.ar 1 LIG1 -0.0571 12 C -0.6893 3.4763 0.9887 C.3 1 LIG1 -0.0379 13 C 0.8046 4.0597 2.9303 C.ar 1 LIG1 -0.0571 14 C -1.9436 -2.0226 -1.4175 C.3 1 LIG1 -0.0007 15 C -2.1656 0.3576 -1.0557 C.3 1 LIG1 -0.0032 16 C 2.3340 -1.9870 -0.3821 C.3 1 LIG1 -0.0634 17 C 1.6797 3.7202 3.9773 C.ar 1 LIG1 -0.0611 18 C -2.6230 -2.1860 -2.7901 C.3 1 LIG1 -0.0430 19 C -1.8803 1.5643 -1.9622 C.3 1 LIG1 -0.0523 20 C -3.3499 -3.5284 -2.9252 C.3 1 LIG1 -0.0641 21 H -0.2645 -1.5074 0.3697 H 1 LIG1 0.0558 22 H -0.3276 -0.0803 1.9211 H 1 LIG1 0.1549 23 H 0.7849 -2.4323 -1.7758 H 1 LIG1 0.0282 24 H 1.5042 -0.8858 -2.0454 H 1 LIG1 0.0282 25 H 2.6184 -0.1604 4.4397 H 1 LIG1 0.0278 26 H 1.0636 -0.6907 3.7985 H 1 LIG1 0.0278 27 H 2.4475 -0.4843 2.7149 H 1 LIG1 0.0278 28 H 2.7050 2.1266 4.9979 H 1 LIG1 0.0621 29 H -1.5226 2.7775 0.9222 H 1 LIG1 0.0278 30 H -1.1061 4.4638 1.1881 H 1 LIG1 0.0278 31 H -0.1856 3.5146 0.0233 H 1 LIG1 0.0278 32 H 0.5269 5.0939 2.7883 H 1 LIG1 0.0621 33 H -1.2690 -2.8675 -1.2848 H 1 LIG1 0.0427 34 H -2.6675 -2.1055 -0.6046 H 1 LIG1 0.0427 35 H -3.1939 0.0589 -1.2612 H 1 LIG1 0.0424 36 H -2.1754 0.6288 -0.0008 H 1 LIG1 0.0424 37 H 3.0749 -2.5168 -0.9810 H 1 LIG1 0.0230 38 H 2.8378 -1.1378 0.0799 H 1 LIG1 0.0230 39 H 2.0100 -2.6590 0.4129 H 1 LIG1 0.0230 40 H 2.0706 4.4905 4.6257 H 1 LIG1 0.0618 41 H -3.3366 -1.3825 -2.9711 H 1 LIG1 0.0275 42 H -1.8715 -2.1077 -3.5768 H 1 LIG1 0.0275 43 H -2.5910 2.3672 -1.7666 H 1 LIG1 0.0242 44 H -0.8821 1.9717 -1.8185 H 1 LIG1 0.0242 45 H -1.9744 1.2906 -3.0135 H 1 LIG1 0.0242 46 H -3.8153 -3.6209 -3.9067 H 1 LIG1 0.0230 47 H -2.6604 -4.3644 -2.8043 H 1 LIG1 0.0230 48 H -4.1342 -3.6283 -2.1744 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 22 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 15 1 17 9 16 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 17 ar 29 13 32 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 19 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 18 20 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE ETIDOCAINE 48 48 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.2216 0.9545 1.0117 N.am 1 LIG1 -0.2837 2 C -0.0054 -0.3633 1.1496 C.2 1 LIG1 0.2344 3 C 1.0376 1.7584 1.8510 C.ar 1 LIG1 0.0393 4 C -1.0823 -1.0084 0.2498 C.3 1 LIG1 0.0873 5 O 0.5858 -1.0631 1.9723 O.2 1 LIG1 -0.2737 6 C 0.4206 2.8275 2.5486 C.ar 1 LIG1 -0.0290 7 C 2.4427 1.5622 1.9637 C.ar 1 LIG1 -0.0290 8 N -0.7384 -1.0105 -1.2048 N.3 1 LIG1 -0.2918 9 C -2.5046 -0.4591 0.5517 C.3 1 LIG1 -0.0317 10 C -1.0725 3.0848 2.4248 C.3 1 LIG1 -0.0379 11 C 1.1922 3.6620 3.3828 C.ar 1 LIG1 -0.0571 12 C 3.1847 0.4853 1.1879 C.3 1 LIG1 -0.0379 13 C 3.1955 2.4051 2.8079 C.ar 1 LIG1 -0.0571 14 C -1.4657 -2.0480 -1.9491 C.3 1 LIG1 -0.0007 15 C -0.7614 0.2937 -1.8853 C.3 1 LIG1 -0.0032 16 C -2.9936 -0.7397 1.9816 C.3 1 LIG1 -0.0634 17 C 2.5746 3.4477 3.5176 C.ar 1 LIG1 -0.0611 18 C -0.7740 -2.4105 -3.2766 C.3 1 LIG1 -0.0430 19 C 0.6301 0.6292 -2.4385 C.3 1 LIG1 -0.0523 20 C -1.4526 -3.5878 -3.9854 C.3 1 LIG1 -0.0641 21 H -1.0890 -2.0516 0.5707 H 1 LIG1 0.0558 22 H -0.3930 1.4484 0.3825 H 1 LIG1 0.1549 23 H -2.5539 0.6151 0.3742 H 1 LIG1 0.0282 24 H -3.2260 -0.9044 -0.1325 H 1 LIG1 0.0282 25 H -1.3813 3.9413 3.0246 H 1 LIG1 0.0278 26 H -1.3408 3.2877 1.3877 H 1 LIG1 0.0278 27 H -1.6376 2.2166 2.7647 H 1 LIG1 0.0278 28 H 0.7266 4.4719 3.9252 H 1 LIG1 0.0621 29 H 3.1831 -0.4518 1.7443 H 1 LIG1 0.0278 30 H 2.7366 0.3103 0.2111 H 1 LIG1 0.0278 31 H 4.2229 0.7736 1.0211 H 1 LIG1 0.0278 32 H 4.2613 2.2599 2.9077 H 1 LIG1 0.0621 33 H -1.5179 -2.9591 -1.3517 H 1 LIG1 0.0427 34 H -2.4964 -1.7409 -2.1308 H 1 LIG1 0.0427 35 H -1.4894 0.3023 -2.6977 H 1 LIG1 0.0424 36 H -1.0793 1.0996 -1.2276 H 1 LIG1 0.0424 37 H -4.0135 -0.3796 2.1174 H 1 LIG1 0.0230 38 H -2.9893 -1.8087 2.1960 H 1 LIG1 0.0230 39 H -2.3714 -0.2456 2.7279 H 1 LIG1 0.0230 40 H 3.1611 4.0892 4.1587 H 1 LIG1 0.0618 41 H -0.7710 -1.5566 -3.9537 H 1 LIG1 0.0275 42 H 0.2704 -2.6624 -3.0883 H 1 LIG1 0.0275 43 H 0.6170 1.5882 -2.9564 H 1 LIG1 0.0242 44 H 1.3680 0.6981 -1.6406 H 1 LIG1 0.0242 45 H 0.9777 -0.1223 -3.1468 H 1 LIG1 0.0242 46 H -0.9448 -3.8225 -4.9211 H 1 LIG1 0.0230 47 H -1.4367 -4.4844 -3.3651 H 1 LIG1 0.0230 48 H -2.4927 -3.3595 -4.2195 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 22 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 15 1 17 9 16 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 17 ar 24 11 28 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 17 ar 29 13 32 1 30 14 18 1 31 14 33 1 32 14 34 1 33 15 19 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 18 20 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 @MOLECULE TIOPRONIN 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1513 1.4101 -0.6312 C.2 1 LIG1 0.2259 2 N 0.0275 0.2111 -0.0451 N.am 1 LIG1 -0.3040 3 C 0.9562 2.4636 0.1440 C.3 1 LIG1 0.0756 4 O -0.3369 1.6667 -1.7324 O.2 1 LIG1 -0.2746 5 C -0.7007 -0.9114 -0.6190 C.3 1 LIG1 0.1089 6 C 1.1099 3.7901 -0.6219 C.3 1 LIG1 -0.0451 7 S 0.2561 2.8503 1.7745 S.3 1 LIG1 -0.1658 8 C -0.5620 -2.1511 0.2603 C.2 1 LIG1 0.3221 9 O -1.0372 -1.9505 1.5232 O.3 1 LIG1 -0.4795 10 O -0.0855 -3.2143 -0.1288 O.2 1 LIG1 -0.2492 11 H 1.9509 2.0486 0.3110 H 1 LIG1 0.0502 12 H 0.4421 0.0737 0.8655 H 1 LIG1 0.1493 13 H -1.7562 -0.6554 -0.7185 H 1 LIG1 0.0577 14 H -0.3187 -1.1302 -1.6171 H 1 LIG1 0.0577 15 H 1.7471 4.4866 -0.0763 H 1 LIG1 0.0245 16 H 1.5676 3.6332 -1.5995 H 1 LIG1 0.0245 17 H 0.1462 4.2763 -0.7794 H 1 LIG1 0.0245 18 H 1.2183 3.7007 2.1429 H 1 LIG1 0.1024 19 H -0.9566 -2.7229 2.0611 H 1 LIG1 0.2951 @BOND 1 1 2 am 2 1 3 1 3 1 4 2 4 2 5 1 5 2 12 1 6 3 6 1 7 3 7 1 8 3 11 1 9 5 8 1 10 5 13 1 11 5 14 1 12 6 15 1 13 6 16 1 14 6 17 1 15 7 18 1 16 8 9 1 17 8 10 2 18 9 19 1 @MOLECULE TIOPRONIN 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0392 1.4621 -0.5735 C.2 1 LIG1 0.2259 2 N -0.1532 0.2935 0.0541 N.am 1 LIG1 -0.3040 3 C 0.9134 2.4897 0.1602 C.3 1 LIG1 0.0756 4 O -0.4573 1.7182 -1.6711 O.2 1 LIG1 -0.2746 5 C -0.9444 -0.8049 -0.4816 C.3 1 LIG1 0.1089 6 C 1.0326 3.8277 -0.5916 C.3 1 LIG1 -0.0451 7 S 2.5972 1.8969 0.4940 S.3 1 LIG1 -0.1658 8 C -1.0371 -1.9459 0.5278 C.2 1 LIG1 0.3221 9 O 0.1872 -2.4432 0.8664 O.3 1 LIG1 -0.4795 10 O -2.0965 -2.3756 0.9772 O.2 1 LIG1 -0.2492 11 H 0.4423 2.6810 1.1251 H 1 LIG1 0.0502 12 H 0.2955 0.1453 0.9467 H 1 LIG1 0.1493 13 H -1.9483 -0.4546 -0.7259 H 1 LIG1 0.0577 14 H -0.4904 -1.1732 -1.4023 H 1 LIG1 0.0577 15 H 1.5969 4.5563 -0.0089 H 1 LIG1 0.0245 16 H 1.5394 3.7056 -1.5499 H 1 LIG1 0.0245 17 H 0.0513 4.2621 -0.7867 H 1 LIG1 0.0245 18 H 2.9979 2.9807 1.1646 H 1 LIG1 0.1024 19 H 0.1243 -3.1544 1.4852 H 1 LIG1 0.2951 @BOND 1 1 2 am 2 1 3 1 3 1 4 2 4 2 5 1 5 2 12 1 6 3 6 1 7 3 7 1 8 3 11 1 9 5 8 1 10 5 13 1 11 5 14 1 12 6 15 1 13 6 16 1 14 6 17 1 15 7 18 1 16 8 9 1 17 8 10 2 18 9 19 1 @MOLECULE TIOPRONIN 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1631 1.4043 0.8354 C.2 1 LIG1 0.2259 2 N 0.0328 0.2061 0.2489 N.am 1 LIG1 -0.3040 3 C 0.9736 2.4536 0.0605 C.3 1 LIG1 0.0756 4 O -0.3237 1.6632 1.9367 O.2 1 LIG1 -0.2746 5 C -0.7014 -0.9126 0.8225 C.3 1 LIG1 0.1089 6 C 1.1350 3.7789 0.8270 C.3 1 LIG1 -0.0451 7 S 0.2752 2.8449 -1.5696 S.3 1 LIG1 -0.1658 8 C -0.5693 -2.1528 -0.0570 C.2 1 LIG1 0.3221 9 O -1.0434 -1.9494 -1.3199 O.3 1 LIG1 -0.4795 10 O -0.0984 -3.2186 0.3319 O.2 1 LIG1 -0.2492 11 H 1.9659 2.0331 -0.1070 H 1 LIG1 0.0502 12 H 0.4466 0.0668 -0.6618 H 1 LIG1 0.1493 13 H -0.3207 -1.1337 1.8207 H 1 LIG1 0.0577 14 H -1.7556 -0.6510 0.9221 H 1 LIG1 0.0577 15 H 1.7759 4.4721 0.2815 H 1 LIG1 0.0245 16 H 0.1740 4.2704 0.9849 H 1 LIG1 0.0245 17 H 1.5920 3.6190 1.8043 H 1 LIG1 0.0245 18 H 1.2421 3.6902 -1.9379 H 1 LIG1 0.1024 19 H -0.9668 -2.7221 -1.8580 H 1 LIG1 0.2951 @BOND 1 1 2 am 2 1 3 1 3 1 4 2 4 2 5 1 5 2 12 1 6 3 6 1 7 3 7 1 8 3 11 1 9 5 8 1 10 5 13 1 11 5 14 1 12 6 15 1 13 6 16 1 14 6 17 1 15 7 18 1 16 8 9 1 17 8 10 2 18 9 19 1 @MOLECULE TIOPRONIN 19 18 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0724 1.4442 0.7967 C.2 1 LIG1 0.2259 2 N -0.1478 0.2848 0.1614 N.am 1 LIG1 -0.3040 3 C 0.9096 2.4844 0.0381 C.3 1 LIG1 0.0756 4 O -0.3720 1.6828 1.9203 O.2 1 LIG1 -0.2746 5 C -0.9115 -0.8231 0.7172 C.3 1 LIG1 0.1089 6 C 1.0624 3.8113 0.8036 C.3 1 LIG1 -0.0451 7 S 2.5766 1.9001 -0.3838 S.3 1 LIG1 -0.1658 8 C -1.0507 -1.9489 -0.3040 C.2 1 LIG1 0.3221 9 O 0.1567 -2.4387 -0.7079 O.3 1 LIG1 -0.4795 10 O -2.1297 -2.3737 -0.7089 O.2 1 LIG1 -0.2492 11 H 0.3932 2.6893 -0.9005 H 1 LIG1 0.0502 12 H 0.2583 0.1509 -0.7536 H 1 LIG1 0.1493 13 H -0.4138 -1.2045 1.6096 H 1 LIG1 0.0577 14 H -1.9030 -0.4784 1.0142 H 1 LIG1 0.0577 15 H 1.5977 4.5497 0.2059 H 1 LIG1 0.0245 16 H 0.0909 4.2407 1.0513 H 1 LIG1 0.0245 17 H 1.6142 3.6758 1.7349 H 1 LIG1 0.0245 18 H 2.9436 2.9947 -1.0561 H 1 LIG1 0.1024 19 H 0.0652 -3.1405 -1.3337 H 1 LIG1 0.2951 @BOND 1 1 2 am 2 1 3 1 3 1 4 2 4 2 5 1 5 2 12 1 6 3 6 1 7 3 7 1 8 3 11 1 9 5 8 1 10 5 13 1 11 5 14 1 12 6 15 1 13 6 16 1 14 6 17 1 15 7 18 1 16 8 9 1 17 8 10 2 18 9 19 1 @MOLECULE EFLORNITHINE 24 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2114 1.6638 0.1012 C.3 1 LIG1 0.1750 2 C -0.4900 0.2707 0.0977 C.3 1 LIG1 -0.0179 3 C 1.6130 1.6565 -0.5742 C.3 1 LIG1 0.2672 4 C -0.7266 2.6695 -0.6088 C.2 1 LIG1 0.3305 5 N 0.3892 2.1029 1.4774 N.3 1 LIG1 -0.3113 6 C 0.3381 -0.9793 0.4647 C.3 1 LIG1 -0.0383 7 F 2.1089 2.8887 -0.7137 F 1 LIG1 -0.2066 8 F 2.5042 0.9416 0.1140 F 1 LIG1 -0.2066 9 O -1.9014 2.8521 0.0647 O.3 1 LIG1 -0.4792 10 O -0.4574 3.2114 -1.6793 O.2 1 LIG1 -0.2487 11 C 0.7640 -1.0560 1.9394 C.3 1 LIG1 -0.0068 12 N 1.4198 -2.3223 2.1975 N.3 1 LIG1 -0.3300 13 H -1.3712 0.2993 0.7414 H 1 LIG1 0.0291 14 H -0.8815 0.0909 -0.9053 H 1 LIG1 0.0291 15 H 1.5646 1.2226 -1.5738 H 1 LIG1 0.1043 16 H 0.9793 1.4412 1.9598 H 1 LIG1 0.1194 17 H 0.8925 2.9786 1.4787 H 1 LIG1 0.1194 18 H -0.2785 -1.8522 0.2455 H 1 LIG1 0.0278 19 H 1.2032 -1.0733 -0.1913 H 1 LIG1 0.0278 20 H -2.4761 3.4569 -0.3774 H 1 LIG1 0.2951 21 H 1.4548 -0.2530 2.1930 H 1 LIG1 0.0422 22 H -0.1036 -0.9636 2.5936 H 1 LIG1 0.0422 23 H 1.6610 -2.3889 3.1762 H 1 LIG1 0.1182 24 H 0.7826 -3.0823 2.0060 H 1 LIG1 0.1182 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 13 1 7 2 14 1 8 3 7 1 9 3 8 1 10 3 15 1 11 4 9 1 12 4 10 2 13 5 16 1 14 5 17 1 15 6 11 1 16 6 18 1 17 6 19 1 18 9 20 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 23 1 23 12 24 1 @MOLECULE EFLORNITHINE 24 23 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6437 1.7260 -0.0739 C.3 1 LIG1 0.1750 2 C 1.0750 0.6610 0.9731 C.3 1 LIG1 -0.0179 3 C 1.5949 2.9480 0.0178 C.3 1 LIG1 0.2672 4 C -0.8364 2.1521 0.0865 C.2 1 LIG1 0.3305 5 N 0.8506 1.1582 -1.3982 N.3 1 LIG1 -0.3113 6 C 0.2514 -0.6423 1.0403 C.3 1 LIG1 -0.0383 7 F 1.2950 3.8746 -0.8959 F 1 LIG1 -0.2066 8 F 1.5599 3.5179 1.2241 F 1 LIG1 -0.2066 9 O -1.7090 1.2304 -0.4201 O.3 1 LIG1 -0.4792 10 O -1.1843 3.2008 0.6250 O.2 1 LIG1 -0.2487 11 C 0.8646 -1.6605 2.0109 C.3 1 LIG1 -0.0068 12 N 0.0553 -2.8625 2.0451 N.3 1 LIG1 -0.3300 13 H 2.1181 0.3994 0.7884 H 1 LIG1 0.0291 14 H 1.0663 1.1165 1.9642 H 1 LIG1 0.0291 15 H 2.6319 2.6591 -0.1584 H 1 LIG1 0.1043 16 H 0.6189 1.8492 -2.0975 H 1 LIG1 0.1194 17 H 0.2073 0.3897 -1.5256 H 1 LIG1 0.1194 18 H -0.7680 -0.4240 1.3589 H 1 LIG1 0.0278 19 H 0.1823 -1.0897 0.0481 H 1 LIG1 0.0278 20 H -2.6088 1.4965 -0.3113 H 1 LIG1 0.2951 21 H 1.8775 -1.9221 1.7031 H 1 LIG1 0.0422 22 H 0.9255 -1.2422 3.0161 H 1 LIG1 0.0422 23 H 0.4412 -3.5151 2.7127 H 1 LIG1 0.1182 24 H -0.8758 -2.6387 2.3663 H 1 LIG1 0.1182 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 13 1 7 2 14 1 8 3 7 1 9 3 8 1 10 3 15 1 11 4 9 1 12 4 10 2 13 5 16 1 14 5 17 1 15 6 11 1 16 6 18 1 17 6 19 1 18 9 20 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 23 1 23 12 24 1 @MOLECULE COLFOSCERIL PALMITATE 130 129 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 3.2784 2.2576 -0.3999 C.3 1 LIG1 0.1604 2 O 3.2819 0.8644 -0.1109 O.3 1 LIG1 -0.4555 3 C 4.5994 2.6234 -1.1006 C.3 1 LIG1 0.0951 4 C 2.0409 2.6084 -1.2451 C.3 1 LIG1 0.1315 5 C 2.6183 0.3823 0.9549 C.2 1 LIG1 0.3075 6 O 5.7308 2.5021 -0.2541 O.3 1 LIG1 -0.3236 7 O 2.1038 1.9779 -2.5152 O.3 1 LIG1 -0.4608 8 C 2.7847 -1.1327 1.0911 C.3 1 LIG1 0.0450 9 O 1.9406 1.0457 1.7418 O.2 1 LIG1 -0.2508 10 P 6.0624 3.5913 1.0141 P.3 1 LIG1 0.2128 11 C 1.1131 2.1669 -3.3983 C.2 1 LIG1 0.3072 12 C 2.0110 -1.7372 2.2758 C.3 1 LIG1 -0.0430 13 O 6.1588 5.0777 0.1939 O.3 1 LIG1 -0.3221 14 O 4.9074 3.6499 1.9365 O.2 1 LIG1 -0.5172 15 O 7.4075 3.2832 1.5445 O.co2 1 LIG1 -0.4373 16 C 1.3509 1.3953 -4.6983 C.3 1 LIG1 0.0449 17 O 0.1177 2.8709 -3.2188 O.2 1 LIG1 -0.2509 18 C 2.1945 -3.2582 2.3720 C.3 1 LIG1 -0.0526 19 C 6.3593 6.2847 0.8993 C.3 1 LIG1 0.0947 20 C 0.2145 1.5459 -5.7247 C.3 1 LIG1 -0.0430 21 C 1.4198 -3.8729 3.5468 C.3 1 LIG1 -0.0530 22 C 5.4625 7.4181 0.3536 C.3 1 LIG1 -0.0064 23 C 0.4815 0.7445 -7.0064 C.3 1 LIG1 -0.0526 24 C 1.5997 -5.3951 3.6399 C.3 1 LIG1 -0.0531 25 N 4.0000 7.3440 0.6737 N.4 1 LIG1 0.2385 26 C -0.6499 0.8830 -8.0355 C.3 1 LIG1 -0.0530 27 C 0.8213 -6.0103 4.8120 C.3 1 LIG1 -0.0531 28 C 3.3703 8.6183 0.2367 C.3 1 LIG1 -0.0417 29 C 3.3445 6.2323 -0.0634 C.3 1 LIG1 -0.0417 30 C 3.7628 7.1824 2.1327 C.3 1 LIG1 -0.0417 31 C -0.3852 0.0757 -9.3147 C.3 1 LIG1 -0.0531 32 C 0.9964 -7.5333 4.9022 C.3 1 LIG1 -0.0531 33 C -1.5186 0.2102 -10.3421 C.3 1 LIG1 -0.0531 34 C 0.2145 -8.1482 6.0721 C.3 1 LIG1 -0.0531 35 C -1.2561 -0.6013 -11.6190 C.3 1 LIG1 -0.0531 36 C 0.3850 -9.6719 6.1598 C.3 1 LIG1 -0.0531 37 C -2.3913 -0.4703 -12.6449 C.3 1 LIG1 -0.0531 38 C -0.3987 -10.2866 7.3287 C.3 1 LIG1 -0.0531 39 C -2.1303 -1.2852 -13.9200 C.3 1 LIG1 -0.0531 40 C -0.2306 -11.8106 7.4147 C.3 1 LIG1 -0.0531 41 C -3.2662 -1.1563 -14.9454 C.3 1 LIG1 -0.0531 42 C -1.0163 -12.4256 8.5821 C.3 1 LIG1 -0.0531 43 C -3.0060 -1.9734 -16.2193 C.3 1 LIG1 -0.0531 44 C -0.8500 -13.9500 8.6668 C.3 1 LIG1 -0.0533 45 C -4.1419 -1.8453 -17.2448 C.3 1 LIG1 -0.0531 46 C -1.6350 -14.5649 9.8345 C.3 1 LIG1 -0.0559 47 C -3.8817 -2.6634 -18.5181 C.3 1 LIG1 -0.0533 48 C -1.4698 -16.0863 9.9183 C.3 1 LIG1 -0.0653 49 C -5.0168 -2.5352 -19.5443 C.3 1 LIG1 -0.0559 50 C -4.7565 -3.3517 -20.8150 C.3 1 LIG1 -0.0653 51 H 3.1990 2.8241 0.5249 H 1 LIG1 0.0792 52 H 4.7555 1.9911 -1.9750 H 1 LIG1 0.0602 53 H 4.5554 3.6498 -1.4655 H 1 LIG1 0.0602 54 H 1.1304 2.3068 -0.7252 H 1 LIG1 0.0736 55 H 1.9883 3.6892 -1.3831 H 1 LIG1 0.0736 56 H 2.4566 -1.5975 0.1610 H 1 LIG1 0.0377 57 H 3.8478 -1.3516 1.1945 H 1 LIG1 0.0377 58 H 2.3430 -1.2744 3.2064 H 1 LIG1 0.0270 59 H 0.9489 -1.5082 2.1760 H 1 LIG1 0.0270 60 H 2.2895 1.7385 -5.1339 H 1 LIG1 0.0377 61 H 1.4857 0.3421 -4.4504 H 1 LIG1 0.0377 62 H 1.8676 -3.7215 1.4402 H 1 LIG1 0.0265 63 H 3.2554 -3.4890 2.4759 H 1 LIG1 0.0265 64 H 6.2446 6.1418 1.9735 H 1 LIG1 0.0618 65 H 7.4038 6.5606 0.7528 H 1 LIG1 0.0618 66 H -0.7263 1.2143 -5.2825 H 1 LIG1 0.0270 67 H 0.0850 2.5991 -5.9785 H 1 LIG1 0.0270 68 H 1.7481 -3.4111 4.4789 H 1 LIG1 0.0265 69 H 0.3594 -3.6391 3.4434 H 1 LIG1 0.0265 70 H 5.8500 8.3517 0.7651 H 1 LIG1 0.0838 71 H 5.6006 7.4949 -0.7262 H 1 LIG1 0.0838 72 H 1.4203 1.0761 -7.4520 H 1 LIG1 0.0265 73 H 0.6147 -0.3081 -6.7535 H 1 LIG1 0.0265 74 H 1.2736 -5.8561 2.7067 H 1 LIG1 0.0265 75 H 2.6598 -5.6292 3.7459 H 1 LIG1 0.0265 76 H -1.5889 0.5548 -7.5878 H 1 LIG1 0.0265 77 H -0.7811 1.9353 -8.2911 H 1 LIG1 0.0265 78 H 1.1493 -5.5515 5.7457 H 1 LIG1 0.0265 79 H -0.2382 -5.7732 4.7072 H 1 LIG1 0.0265 80 H 2.2953 8.6183 0.4246 H 1 LIG1 0.0778 81 H 3.7932 9.4736 0.7663 H 1 LIG1 0.0778 82 H 3.5165 8.7849 -0.8318 H 1 LIG1 0.0778 83 H 2.2619 6.2567 0.0693 H 1 LIG1 0.0778 84 H 3.5481 6.2889 -1.1336 H 1 LIG1 0.0778 85 H 3.6782 5.2596 0.2883 H 1 LIG1 0.0778 86 H 2.7010 7.2688 2.3682 H 1 LIG1 0.0778 87 H 4.0829 6.2052 2.4941 H 1 LIG1 0.0778 88 H 4.2921 7.9451 2.7056 H 1 LIG1 0.0778 89 H 0.5525 0.4051 -9.7640 H 1 LIG1 0.0265 90 H -0.2519 -0.9760 -9.0581 H 1 LIG1 0.0265 91 H 0.6700 -7.9914 3.9676 H 1 LIG1 0.0265 92 H 2.0556 -7.7710 5.0090 H 1 LIG1 0.0265 93 H -2.4566 -0.1168 -9.8915 H 1 LIG1 0.0265 94 H -1.6506 1.2615 -10.6010 H 1 LIG1 0.0265 95 H 0.5427 -7.6922 7.0070 H 1 LIG1 0.0265 96 H -0.8442 -7.9078 5.9664 H 1 LIG1 0.0265 97 H -0.3191 -0.2733 -12.0709 H 1 LIG1 0.0265 98 H -1.1221 -1.6522 -11.3592 H 1 LIG1 0.0265 99 H 0.0574 -10.1276 5.2245 H 1 LIG1 0.0265 100 H 1.4435 -9.9127 6.2664 H 1 LIG1 0.0265 101 H -3.3284 -0.7965 -12.1920 H 1 LIG1 0.0265 102 H -2.5241 0.5802 -12.9067 H 1 LIG1 0.0265 103 H -0.0701 -9.8322 8.2643 H 1 LIG1 0.0265 104 H -1.4569 -10.0442 7.2227 H 1 LIG1 0.0265 105 H -1.1936 -0.9586 -14.3736 H 1 LIG1 0.0265 106 H -1.9964 -2.3355 -13.6577 H 1 LIG1 0.0265 107 H -0.5580 -12.2647 6.4786 H 1 LIG1 0.0265 108 H 0.8274 -12.0532 7.5220 H 1 LIG1 0.0265 109 H -4.2031 -1.4817 -14.4913 H 1 LIG1 0.0265 110 H -3.3993 -0.1063 -15.2090 H 1 LIG1 0.0265 111 H -0.6881 -11.9726 9.5185 H 1 LIG1 0.0265 112 H -2.0741 -12.1819 8.4755 H 1 LIG1 0.0265 113 H -2.0691 -1.6481 -16.6735 H 1 LIG1 0.0265 114 H -2.8727 -3.0234 -15.9554 H 1 LIG1 0.0265 115 H -1.1788 -14.4031 7.7307 H 1 LIG1 0.0265 116 H 0.2078 -14.1941 8.7730 H 1 LIG1 0.0265 117 H -5.0789 -2.1701 -16.7905 H 1 LIG1 0.0265 118 H -4.2748 -0.7954 -17.5093 H 1 LIG1 0.0265 119 H -1.3070 -14.1162 10.7729 H 1 LIG1 0.0263 120 H -2.6937 -14.3243 9.7311 H 1 LIG1 0.0263 121 H -2.9445 -2.3390 -18.9723 H 1 LIG1 0.0265 122 H -3.7493 -3.7134 -18.2538 H 1 LIG1 0.0265 123 H -2.0377 -16.4931 10.7553 H 1 LIG1 0.0230 124 H -1.8244 -16.5719 9.0087 H 1 LIG1 0.0230 125 H -0.4245 -16.3619 10.0606 H 1 LIG1 0.0230 126 H -5.9555 -2.8610 -19.0947 H 1 LIG1 0.0263 127 H -5.1509 -1.4867 -19.8129 H 1 LIG1 0.0263 128 H -5.5780 -3.2408 -21.5231 H 1 LIG1 0.0230 129 H -3.8426 -3.0259 -21.3124 H 1 LIG1 0.0230 130 H -4.6549 -4.4132 -20.5874 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 51 1 5 2 5 1 6 3 6 1 7 3 52 1 8 3 53 1 9 4 7 1 10 4 54 1 11 4 55 1 12 5 8 1 13 5 9 2 14 6 10 1 15 7 11 1 16 8 12 1 17 8 56 1 18 8 57 1 19 10 13 1 20 10 14 2 21 10 15 1 22 11 16 1 23 11 17 2 24 12 18 1 25 12 58 1 26 12 59 1 27 13 19 1 28 16 20 1 29 16 60 1 30 16 61 1 31 18 21 1 32 18 62 1 33 18 63 1 34 19 22 1 35 19 64 1 36 19 65 1 37 20 23 1 38 20 66 1 39 20 67 1 40 21 24 1 41 21 68 1 42 21 69 1 43 22 25 1 44 22 70 1 45 22 71 1 46 23 26 1 47 23 72 1 48 23 73 1 49 24 27 1 50 24 74 1 51 24 75 1 52 25 28 1 53 25 29 1 54 25 30 1 55 26 31 1 56 26 76 1 57 26 77 1 58 27 32 1 59 27 78 1 60 27 79 1 61 28 80 1 62 28 81 1 63 28 82 1 64 29 83 1 65 29 84 1 66 29 85 1 67 30 86 1 68 30 87 1 69 30 88 1 70 31 33 1 71 31 89 1 72 31 90 1 73 32 34 1 74 32 91 1 75 32 92 1 76 33 35 1 77 33 93 1 78 33 94 1 79 34 36 1 80 34 95 1 81 34 96 1 82 35 37 1 83 35 97 1 84 35 98 1 85 36 38 1 86 36 99 1 87 36 100 1 88 37 39 1 89 37 101 1 90 37 102 1 91 38 40 1 92 38 103 1 93 38 104 1 94 39 41 1 95 39 105 1 96 39 106 1 97 40 42 1 98 40 107 1 99 40 108 1 100 41 43 1 101 41 109 1 102 41 110 1 103 42 44 1 104 42 111 1 105 42 112 1 106 43 45 1 107 43 113 1 108 43 114 1 109 44 46 1 110 44 115 1 111 44 116 1 112 45 47 1 113 45 117 1 114 45 118 1 115 46 48 1 116 46 119 1 117 46 120 1 118 47 49 1 119 47 121 1 120 47 122 1 121 48 123 1 122 48 124 1 123 48 125 1 124 49 50 1 125 49 126 1 126 49 127 1 127 50 128 1 128 50 129 1 129 50 130 1 @MOLECULE COLFOSCERIL PALMITATE 130 129 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.3492 2.3115 -0.8017 C.3 1 LIG1 0.1604 2 O 2.3263 0.9287 -0.4312 O.3 1 LIG1 -0.4555 3 C 3.2204 3.1755 0.1417 C.3 1 LIG1 0.0951 4 C 0.9212 2.8779 -0.9796 C.3 1 LIG1 0.1315 5 C 1.8014 0.4701 0.7271 C.2 1 LIG1 0.3075 6 O 4.6024 3.0831 -0.1585 O.3 1 LIG1 -0.3236 7 O 0.2466 2.2374 -2.0555 O.3 1 LIG1 -0.4608 8 C 1.9896 -1.0415 0.8694 C.3 1 LIG1 0.0450 9 O 1.2388 1.1466 1.5896 O.2 1 LIG1 -0.2508 10 P 5.4679 1.6200 -0.0568 P.3 1 LIG1 0.2128 11 C 0.4508 2.6365 -3.3238 C.2 1 LIG1 0.3072 12 C 1.5136 -1.5998 2.2216 C.3 1 LIG1 -0.0430 13 O 7.0722 2.1768 0.0132 O.3 1 LIG1 -0.3221 14 O 5.1443 0.9685 1.2316 O.2 1 LIG1 -0.5172 15 O 5.2959 0.8856 -1.3285 O.co2 1 LIG1 -0.4373 16 C -0.3620 1.8082 -4.3215 C.3 1 LIG1 0.0449 17 O 1.1955 3.5525 -3.6774 O.2 1 LIG1 -0.2509 18 C 1.7496 -3.1119 2.3406 C.3 1 LIG1 -0.0526 19 C 7.5405 2.9057 1.1279 C.3 1 LIG1 0.0947 20 C -0.1628 2.2342 -5.7866 C.3 1 LIG1 -0.0430 21 C 1.2852 -3.6756 3.6914 C.3 1 LIG1 -0.0530 22 C 8.5290 4.0115 0.6976 C.3 1 LIG1 -0.0064 23 C -0.9946 1.3839 -6.7567 C.3 1 LIG1 -0.0526 24 C 1.5277 -5.1868 3.8160 C.3 1 LIG1 -0.0531 25 N 7.9503 5.1979 -0.0124 N.4 1 LIG1 0.2385 26 C -0.8028 1.8037 -8.2213 C.3 1 LIG1 -0.0530 27 C 1.0685 -5.7467 5.1703 C.3 1 LIG1 -0.0531 28 C 9.0286 6.2104 -0.1653 C.3 1 LIG1 -0.0417 29 C 7.4691 4.8306 -1.3703 C.3 1 LIG1 -0.0417 30 C 6.8386 5.8126 0.7604 C.3 1 LIG1 -0.0417 31 C -1.6359 0.9548 -9.1926 C.3 1 LIG1 -0.0531 32 C 1.3149 -7.2569 5.2997 C.3 1 LIG1 -0.0531 33 C -1.4447 1.3762 -10.6568 C.3 1 LIG1 -0.0531 34 C 0.8591 -7.8135 6.6564 C.3 1 LIG1 -0.0531 35 C -2.2801 0.5295 -11.6280 C.3 1 LIG1 -0.0531 36 C 1.1070 -9.3232 6.7890 C.3 1 LIG1 -0.0531 37 C -2.0904 0.9520 -13.0921 C.3 1 LIG1 -0.0531 38 C 0.6521 -9.8778 8.1468 C.3 1 LIG1 -0.0531 39 C -2.9294 0.1081 -14.0628 C.3 1 LIG1 -0.0531 40 C 0.9003 -11.3873 8.2816 C.3 1 LIG1 -0.0531 41 C -2.7422 0.5326 -15.5266 C.3 1 LIG1 -0.0531 42 C 0.4454 -11.9400 9.6403 C.3 1 LIG1 -0.0531 43 C -3.5848 -0.3082 -16.4968 C.3 1 LIG1 -0.0531 44 C 0.6936 -13.4494 9.7767 C.3 1 LIG1 -0.0533 45 C -3.4000 0.1182 -17.9604 C.3 1 LIG1 -0.0531 46 C 0.2381 -14.0014 11.1352 C.3 1 LIG1 -0.0559 47 C -4.2449 -0.7207 -18.9303 C.3 1 LIG1 -0.0533 48 C 0.4850 -15.5079 11.2715 C.3 1 LIG1 -0.0653 49 C -4.0609 -0.2939 -20.3938 C.3 1 LIG1 -0.0559 50 C -4.9051 -1.1305 -21.3617 C.3 1 LIG1 -0.0653 51 H 2.8276 2.3550 -1.7803 H 1 LIG1 0.0792 52 H 2.9587 4.2257 0.0131 H 1 LIG1 0.0602 53 H 3.0542 2.9529 1.1951 H 1 LIG1 0.0602 54 H 0.3308 2.7569 -0.0726 H 1 LIG1 0.0736 55 H 0.9625 3.9523 -1.1648 H 1 LIG1 0.0736 56 H 1.4553 -1.5327 0.0560 H 1 LIG1 0.0377 57 H 3.0482 -1.2645 0.7317 H 1 LIG1 0.0377 58 H 2.0361 -1.0896 3.0324 H 1 LIG1 0.0270 59 H 0.4514 -1.3887 2.3538 H 1 LIG1 0.0270 60 H -0.0853 0.7605 -4.2013 H 1 LIG1 0.0377 61 H -1.4160 1.8882 -4.0543 H 1 LIG1 0.0377 62 H 1.2266 -3.6252 1.5327 H 1 LIG1 0.0265 63 H 2.8111 -3.3234 2.2048 H 1 LIG1 0.0265 64 H 6.7146 3.2946 1.7230 H 1 LIG1 0.0618 65 H 8.0591 2.1966 1.7735 H 1 LIG1 0.0618 66 H -0.4347 3.2843 -5.9042 H 1 LIG1 0.0270 67 H 0.8926 2.1545 -6.0520 H 1 LIG1 0.0270 68 H 1.8061 -3.1578 4.4977 H 1 LIG1 0.0265 69 H 0.2232 -3.4662 3.8258 H 1 LIG1 0.0265 70 H 9.0216 4.3669 1.6043 H 1 LIG1 0.0838 71 H 9.3188 3.5671 0.0896 H 1 LIG1 0.0838 72 H -0.7235 0.3336 -6.6415 H 1 LIG1 0.0265 73 H -2.0500 1.4612 -6.4922 H 1 LIG1 0.0265 74 H 1.0042 -5.7059 3.0122 H 1 LIG1 0.0265 75 H 2.5893 -5.3959 3.6787 H 1 LIG1 0.0265 76 H -1.0725 2.8545 -8.3354 H 1 LIG1 0.0265 77 H 0.2527 1.7257 -8.4854 H 1 LIG1 0.0265 78 H 1.5902 -5.2246 5.9734 H 1 LIG1 0.0265 79 H 0.0063 -5.5396 5.3067 H 1 LIG1 0.0265 80 H 8.6733 7.0963 -0.6942 H 1 LIG1 0.0778 81 H 9.4061 6.5395 0.8041 H 1 LIG1 0.0778 82 H 9.8713 5.8077 -0.7297 H 1 LIG1 0.0778 83 H 7.1676 5.7159 -1.9321 H 1 LIG1 0.0778 84 H 8.2474 4.3250 -1.9435 H 1 LIG1 0.0778 85 H 6.6019 4.1746 -1.3359 H 1 LIG1 0.0778 86 H 6.5180 6.7509 0.3051 H 1 LIG1 0.0778 87 H 5.9600 5.1687 0.7977 H 1 LIG1 0.0778 88 H 7.1428 6.0293 1.7854 H 1 LIG1 0.0778 89 H -1.3658 -0.0959 -9.0793 H 1 LIG1 0.0265 90 H -2.6913 1.0325 -8.9280 H 1 LIG1 0.0265 91 H 0.7914 -7.7799 4.4984 H 1 LIG1 0.0265 92 H 2.3769 -7.4639 5.1613 H 1 LIG1 0.0265 93 H -1.7132 2.4274 -10.7694 H 1 LIG1 0.0265 94 H -0.3897 1.2971 -10.9221 H 1 LIG1 0.0265 95 H 1.3820 -7.2890 7.4572 H 1 LIG1 0.0265 96 H -0.2031 -7.6070 6.7945 H 1 LIG1 0.0265 97 H -2.0113 -0.5216 -11.5162 H 1 LIG1 0.0265 98 H -3.3350 0.6083 -11.3620 H 1 LIG1 0.0265 99 H 0.5834 -9.8483 5.9890 H 1 LIG1 0.0265 100 H 2.1690 -9.5296 6.6504 H 1 LIG1 0.0265 101 H -2.3570 2.0039 -13.2032 H 1 LIG1 0.0265 102 H -1.0360 0.8710 -13.3593 H 1 LIG1 0.0265 103 H 1.1752 -9.3519 8.9466 H 1 LIG1 0.0265 104 H -0.4100 -9.6715 8.2851 H 1 LIG1 0.0265 105 H -2.6621 -0.9437 -13.9532 H 1 LIG1 0.0265 106 H -3.9835 0.1882 -13.7943 H 1 LIG1 0.0265 107 H 0.3768 -11.9136 7.4823 H 1 LIG1 0.0265 108 H 1.9623 -11.5938 8.1433 H 1 LIG1 0.0265 109 H -3.0071 1.5851 -15.6353 H 1 LIG1 0.0265 110 H -1.6885 0.4502 -15.7962 H 1 LIG1 0.0265 111 H 0.9686 -11.4132 10.4393 H 1 LIG1 0.0265 112 H -0.6167 -11.7335 9.7783 H 1 LIG1 0.0265 113 H -3.3192 -1.3606 -16.3893 H 1 LIG1 0.0265 114 H -4.6382 -0.2266 -16.2259 H 1 LIG1 0.0265 115 H 0.1705 -13.9765 8.9777 H 1 LIG1 0.0265 116 H 1.7557 -13.6562 9.6392 H 1 LIG1 0.0265 117 H -3.6643 1.1711 -18.0672 H 1 LIG1 0.0265 118 H -2.3469 0.0353 -18.2320 H 1 LIG1 0.0265 119 H 0.7609 -13.4785 11.9369 H 1 LIG1 0.0263 120 H -0.8242 -13.7980 11.2757 H 1 LIG1 0.0263 121 H -3.9807 -1.7736 -18.8240 H 1 LIG1 0.0265 122 H -5.2981 -0.6380 -18.6586 H 1 LIG1 0.0265 123 H 0.1520 -15.8697 12.2445 H 1 LIG1 0.0230 124 H -0.0552 -16.0664 10.5065 H 1 LIG1 0.0230 125 H 1.5450 -15.7439 11.1739 H 1 LIG1 0.0230 126 H -4.3256 0.7583 -20.5044 H 1 LIG1 0.0263 127 H -3.0093 -0.3781 -20.6704 H 1 LIG1 0.0263 128 H -4.7540 -0.8039 -22.3908 H 1 LIG1 0.0230 129 H -4.6388 -2.1863 -21.3054 H 1 LIG1 0.0230 130 H -5.9681 -1.0397 -21.1367 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 51 1 5 2 5 1 6 3 6 1 7 3 52 1 8 3 53 1 9 4 7 1 10 4 54 1 11 4 55 1 12 5 8 1 13 5 9 2 14 6 10 1 15 7 11 1 16 8 12 1 17 8 56 1 18 8 57 1 19 10 13 1 20 10 14 2 21 10 15 1 22 11 16 1 23 11 17 2 24 12 18 1 25 12 58 1 26 12 59 1 27 13 19 1 28 16 20 1 29 16 60 1 30 16 61 1 31 18 21 1 32 18 62 1 33 18 63 1 34 19 22 1 35 19 64 1 36 19 65 1 37 20 23 1 38 20 66 1 39 20 67 1 40 21 24 1 41 21 68 1 42 21 69 1 43 22 25 1 44 22 70 1 45 22 71 1 46 23 26 1 47 23 72 1 48 23 73 1 49 24 27 1 50 24 74 1 51 24 75 1 52 25 28 1 53 25 29 1 54 25 30 1 55 26 31 1 56 26 76 1 57 26 77 1 58 27 32 1 59 27 78 1 60 27 79 1 61 28 80 1 62 28 81 1 63 28 82 1 64 29 83 1 65 29 84 1 66 29 85 1 67 30 86 1 68 30 87 1 69 30 88 1 70 31 33 1 71 31 89 1 72 31 90 1 73 32 34 1 74 32 91 1 75 32 92 1 76 33 35 1 77 33 93 1 78 33 94 1 79 34 36 1 80 34 95 1 81 34 96 1 82 35 37 1 83 35 97 1 84 35 98 1 85 36 38 1 86 36 99 1 87 36 100 1 88 37 39 1 89 37 101 1 90 37 102 1 91 38 40 1 92 38 103 1 93 38 104 1 94 39 41 1 95 39 105 1 96 39 106 1 97 40 42 1 98 40 107 1 99 40 108 1 100 41 43 1 101 41 109 1 102 41 110 1 103 42 44 1 104 42 111 1 105 42 112 1 106 43 45 1 107 43 113 1 108 43 114 1 109 44 46 1 110 44 115 1 111 44 116 1 112 45 47 1 113 45 117 1 114 45 118 1 115 46 48 1 116 46 119 1 117 46 120 1 118 47 49 1 119 47 121 1 120 47 122 1 121 48 123 1 122 48 124 1 123 48 125 1 124 49 50 1 125 49 126 1 126 49 127 1 127 50 128 1 128 50 129 1 129 50 130 1 @MOLECULE OCTINOXATE 47 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5747 -0.0483 1.2224 C.2 1 LIG1 -0.0478 2 C -0.6004 0.5282 1.5541 C.2 1 LIG1 0.0231 3 C 1.9072 0.5763 1.3164 C.ar 1 LIG1 -0.0246 4 C -1.9068 -0.1506 1.4375 C.2 1 LIG1 0.3320 5 C 3.0348 -0.1735 0.9211 C.ar 1 LIG1 -0.0511 6 C 2.1035 1.8955 1.7855 C.ar 1 LIG1 -0.0511 7 O -1.8149 -1.4129 0.9748 O.3 1 LIG1 -0.4613 8 O -2.9671 0.3991 1.7365 O.2 1 LIG1 -0.2456 9 C 4.3277 0.3791 0.9921 C.ar 1 LIG1 -0.0194 10 C 3.3969 2.4493 1.8568 C.ar 1 LIG1 -0.0194 11 C -2.9889 -2.1894 0.7916 C.3 1 LIG1 0.0956 12 C 4.5265 1.6929 1.4590 C.ar 1 LIG1 0.1201 13 C -2.6218 -3.5714 0.2203 C.3 1 LIG1 -0.0069 14 O 5.8240 2.1567 1.4965 O.3 1 LIG1 -0.4951 15 C -3.8516 -4.5026 0.3094 C.3 1 LIG1 -0.0471 16 C -2.0628 -3.4481 -1.2192 C.3 1 LIG1 -0.0500 17 C 6.0477 3.4788 1.9640 C.3 1 LIG1 0.0788 18 C -3.5825 -5.9696 -0.0640 C.3 1 LIG1 -0.0529 19 C -0.8726 -4.3760 -1.5039 C.3 1 LIG1 -0.0649 20 C -4.7947 -6.8749 0.1979 C.3 1 LIG1 -0.0559 21 C -4.5311 -8.3356 -0.1844 C.3 1 LIG1 -0.0653 22 H -1.8451 -3.9819 0.8675 H 1 LIG1 0.0333 23 H 0.5798 -1.0624 0.8487 H 1 LIG1 0.0626 24 H -0.6298 1.5394 1.9286 H 1 LIG1 0.0689 25 H 2.9146 -1.1840 0.5585 H 1 LIG1 0.0625 26 H 1.2707 2.5058 2.0984 H 1 LIG1 0.0625 27 H 5.1772 -0.2129 0.6843 H 1 LIG1 0.0654 28 H 3.4951 3.4602 2.2218 H 1 LIG1 0.0654 29 H -3.4870 -2.3019 1.7557 H 1 LIG1 0.0700 30 H -3.6825 -1.6750 0.1247 H 1 LIG1 0.0700 31 H -4.2305 -4.4774 1.3321 H 1 LIG1 0.0269 32 H -4.6554 -4.1108 -0.3154 H 1 LIG1 0.0269 33 H -2.8548 -3.6225 -1.9483 H 1 LIG1 0.0266 34 H -1.7247 -2.4280 -1.4047 H 1 LIG1 0.0266 35 H 7.1155 3.6952 1.9335 H 1 LIG1 0.0660 36 H 5.5445 4.2146 1.3353 H 1 LIG1 0.0660 37 H 5.7168 3.5981 2.9965 H 1 LIG1 0.0660 38 H -3.3174 -6.0369 -1.1189 H 1 LIG1 0.0265 39 H -2.7259 -6.3393 0.5010 H 1 LIG1 0.0265 40 H -0.5198 -4.2466 -2.5272 H 1 LIG1 0.0230 41 H -0.0379 -4.1544 -0.8383 H 1 LIG1 0.0230 42 H -1.1283 -5.4265 -1.3755 H 1 LIG1 0.0230 43 H -5.0695 -6.8248 1.2521 H 1 LIG1 0.0263 44 H -5.6544 -6.5068 -0.3631 H 1 LIG1 0.0263 45 H -5.4078 -8.9529 0.0125 H 1 LIG1 0.0230 46 H -4.2903 -8.4283 -1.2438 H 1 LIG1 0.0230 47 H -3.6988 -8.7481 0.3865 H 1 LIG1 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 23 1 4 2 4 1 5 2 24 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 2 10 5 9 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 1 15 9 12 ar 16 9 27 1 17 10 12 ar 18 10 28 1 19 11 13 1 20 11 29 1 21 11 30 1 22 12 14 1 23 13 15 1 24 13 16 1 25 13 22 1 26 14 17 1 27 15 18 1 28 15 31 1 29 15 32 1 30 16 19 1 31 16 33 1 32 16 34 1 33 17 35 1 34 17 36 1 35 17 37 1 36 18 20 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE OCTINOXATE 47 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8311 -0.2039 1.4485 C.2 1 LIG1 -0.0478 2 C -0.4289 0.0842 1.0580 C.2 1 LIG1 0.0231 3 C 1.9998 0.6892 1.3432 C.ar 1 LIG1 -0.0246 4 C -1.5617 -0.8539 1.1890 C.2 1 LIG1 0.3320 5 C 3.2504 0.2233 1.8002 C.ar 1 LIG1 -0.0511 6 C 1.9211 1.9934 0.8031 C.ar 1 LIG1 -0.0511 7 O -1.2205 -2.0335 1.7548 O.3 1 LIG1 -0.4613 8 O -2.6984 -0.5728 0.8086 O.2 1 LIG1 -0.2456 9 C 4.3954 1.0385 1.7207 C.ar 1 LIG1 -0.0194 10 C 3.0663 2.8100 0.7231 C.ar 1 LIG1 -0.0194 11 C -2.1852 -3.0648 1.9316 C.3 1 LIG1 0.0956 12 C 4.3201 2.3382 1.1832 C.ar 1 LIG1 0.1201 13 C -2.3527 -3.9194 0.6567 C.3 1 LIG1 -0.0069 14 O 5.4877 3.0696 1.1422 O.3 1 LIG1 -0.4951 15 C -3.5728 -4.8515 0.8280 C.3 1 LIG1 -0.0471 16 C -1.0494 -4.6883 0.3263 C.3 1 LIG1 -0.0500 17 C 5.4350 4.3829 0.6043 C.3 1 LIG1 0.0788 18 C -3.9686 -5.6395 -0.4314 C.3 1 LIG1 -0.0529 19 C -0.7163 -4.7274 -1.1724 C.3 1 LIG1 -0.0649 20 C -5.2779 -6.4206 -0.2490 C.3 1 LIG1 -0.0559 21 C -5.6676 -7.2151 -1.5004 C.3 1 LIG1 -0.0653 22 H -2.5752 -3.2357 -0.1638 H 1 LIG1 0.0333 23 H 1.0424 -1.1703 1.8836 H 1 LIG1 0.0626 24 H -0.6627 1.0421 0.6206 H 1 LIG1 0.0689 25 H 3.3402 -0.7692 2.2176 H 1 LIG1 0.0625 26 H 0.9861 2.3917 0.4413 H 1 LIG1 0.0625 27 H 5.3430 0.6616 2.0766 H 1 LIG1 0.0654 28 H 2.9551 3.7978 0.3029 H 1 LIG1 0.0654 29 H -1.8632 -3.6982 2.7585 H 1 LIG1 0.0700 30 H -3.1396 -2.6310 2.2343 H 1 LIG1 0.0700 31 H -3.3925 -5.5465 1.6494 H 1 LIG1 0.0269 32 H -4.4284 -4.2467 1.1320 H 1 LIG1 0.0269 33 H -0.2014 -4.2235 0.8301 H 1 LIG1 0.0266 34 H -1.0972 -5.7023 0.7249 H 1 LIG1 0.0266 35 H 6.4297 4.8268 0.6412 H 1 LIG1 0.0660 36 H 5.1167 4.3740 -0.4391 H 1 LIG1 0.0660 37 H 4.7666 5.0236 1.1811 H 1 LIG1 0.0660 38 H -4.0704 -4.9544 -1.2740 H 1 LIG1 0.0265 39 H -3.1758 -6.3413 -0.6893 H 1 LIG1 0.0265 40 H 0.2091 -5.2766 -1.3470 H 1 LIG1 0.0230 41 H -1.4988 -5.2088 -1.7566 H 1 LIG1 0.0230 42 H -0.5800 -3.7203 -1.5674 H 1 LIG1 0.0230 43 H -5.1814 -7.1048 0.5948 H 1 LIG1 0.0263 44 H -6.0846 -5.7314 0.0031 H 1 LIG1 0.0263 45 H -6.5995 -7.7581 -1.3412 H 1 LIG1 0.0230 46 H -5.8091 -6.5559 -2.3573 H 1 LIG1 0.0230 47 H -4.8988 -7.9433 -1.7602 H 1 LIG1 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 23 1 4 2 4 1 5 2 24 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 2 10 5 9 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 1 15 9 12 ar 16 9 27 1 17 10 12 ar 18 10 28 1 19 11 13 1 20 11 29 1 21 11 30 1 22 12 14 1 23 13 15 1 24 13 16 1 25 13 22 1 26 14 17 1 27 15 18 1 28 15 31 1 29 15 32 1 30 16 19 1 31 16 33 1 32 16 34 1 33 17 35 1 34 17 36 1 35 17 37 1 36 18 20 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE OCTINOXATE 47 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1867 0.5843 0.3068 C.2 1 LIG1 -0.0478 2 C -0.8642 0.8712 -0.4911 C.2 1 LIG1 0.0231 3 C 1.3880 1.4184 0.4961 C.ar 1 LIG1 -0.0246 4 C -2.0427 -0.0058 -0.6405 C.2 1 LIG1 0.3320 5 C 2.3964 0.9630 1.3710 C.ar 1 LIG1 -0.0511 6 C 1.5730 2.6558 -0.1623 C.ar 1 LIG1 -0.0511 7 O -1.9774 -1.1276 0.1114 O.3 1 LIG1 -0.4613 8 O -2.9818 0.2726 -1.3865 O.2 1 LIG1 -0.2456 9 C 3.5618 1.7235 1.5846 C.ar 1 LIG1 -0.0194 10 C 2.7388 3.4175 0.0508 C.ar 1 LIG1 -0.0194 11 C -3.0211 -2.0936 0.0726 C.3 1 LIG1 0.0956 12 C 3.7490 2.9566 0.9302 C.ar 1 LIG1 0.1201 13 C -2.8404 -3.0895 -1.0934 C.3 1 LIG1 -0.0069 14 O 4.9178 3.6373 1.1953 O.3 1 LIG1 -0.4951 15 C -4.1169 -3.9376 -1.3000 C.3 1 LIG1 -0.0471 16 C -1.5522 -3.9280 -0.9263 C.3 1 LIG1 -0.0500 17 C 5.1274 4.8830 0.5464 C.3 1 LIG1 0.0788 18 C -4.4564 -4.9086 -0.1538 C.3 1 LIG1 -0.0529 19 C -1.2323 -4.8372 -2.1210 C.3 1 LIG1 -0.0649 20 C -5.7582 -5.6815 -0.4094 C.3 1 LIG1 -0.0559 21 C -6.0989 -6.6525 0.7265 C.3 1 LIG1 -0.0653 22 H -2.7234 -2.5001 -2.0039 H 1 LIG1 0.0333 23 H 0.1836 -0.3343 0.8760 H 1 LIG1 0.0626 24 H -0.8823 1.7820 -1.0688 H 1 LIG1 0.0689 25 H 2.2820 0.0210 1.8875 H 1 LIG1 0.0625 26 H 0.8287 3.0437 -0.8401 H 1 LIG1 0.0625 27 H 4.3213 1.3557 2.2589 H 1 LIG1 0.0654 28 H 2.8335 4.3554 -0.4749 H 1 LIG1 0.0654 29 H -3.0176 -2.6301 1.0214 H 1 LIG1 0.0700 30 H -3.9897 -1.5955 0.0070 H 1 LIG1 0.0700 31 H -4.9603 -3.2623 -1.4506 H 1 LIG1 0.0269 32 H -4.0332 -4.4992 -2.2305 H 1 LIG1 0.0269 33 H -0.7064 -3.2538 -0.7875 H 1 LIG1 0.0266 34 H -1.6021 -4.5241 -0.0151 H 1 LIG1 0.0266 35 H 6.0882 5.2931 0.8569 H 1 LIG1 0.0660 36 H 5.1531 4.7684 -0.5381 H 1 LIG1 0.0660 37 H 4.3575 5.6074 0.8156 H 1 LIG1 0.0660 38 H -3.6438 -5.6226 -0.0194 H 1 LIG1 0.0265 39 H -4.5465 -4.3603 0.7841 H 1 LIG1 0.0265 40 H -1.1819 -4.2667 -3.0487 H 1 LIG1 0.0230 41 H -0.2696 -5.3296 -1.9824 H 1 LIG1 0.0230 42 H -1.9816 -5.6189 -2.2442 H 1 LIG1 0.0230 43 H -6.5821 -4.9789 -0.5396 H 1 LIG1 0.0263 44 H -5.6763 -6.2377 -1.3439 H 1 LIG1 0.0263 45 H -7.0264 -7.1855 0.5166 H 1 LIG1 0.0230 46 H -5.3116 -7.3949 0.8596 H 1 LIG1 0.0230 47 H -6.2256 -6.1242 1.6718 H 1 LIG1 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 23 1 4 2 4 1 5 2 24 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 2 10 5 9 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 1 15 9 12 ar 16 9 27 1 17 10 12 ar 18 10 28 1 19 11 13 1 20 11 29 1 21 11 30 1 22 12 14 1 23 13 15 1 24 13 16 1 25 13 22 1 26 14 17 1 27 15 18 1 28 15 31 1 29 15 32 1 30 16 19 1 31 16 33 1 32 16 34 1 33 17 35 1 34 17 36 1 35 17 37 1 36 18 20 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE OCTINOXATE 47 47 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2037 0.3980 0.5720 C.2 1 LIG1 -0.0478 2 C -1.3065 0.8366 1.2161 C.2 1 LIG1 0.0231 3 C 1.0069 1.1887 0.2829 C.ar 1 LIG1 -0.0246 4 C -2.4912 -0.0058 1.4765 C.2 1 LIG1 0.3320 5 C 2.0719 0.5682 -0.4032 C.ar 1 LIG1 -0.0511 6 C 1.1465 2.5430 0.6640 C.ar 1 LIG1 -0.0511 7 O -2.3674 -1.2626 1.0075 O.3 1 LIG1 -0.4613 8 O -3.4863 0.4157 2.0663 O.2 1 LIG1 -0.2456 9 C 3.2483 1.2813 -0.7022 C.ar 1 LIG1 -0.0194 10 C 2.3233 3.2574 0.3652 C.ar 1 LIG1 -0.0194 11 C -3.4250 -2.1937 1.1812 C.3 1 LIG1 0.0956 12 C 3.3904 2.6306 -0.3239 C.ar 1 LIG1 0.1201 13 C -3.0546 -3.5509 0.5544 C.3 1 LIG1 -0.0069 14 O 4.5738 3.2547 -0.6554 O.3 1 LIG1 -0.4951 15 C -2.8411 -3.4132 -0.9743 C.3 1 LIG1 -0.0471 16 C -1.8500 -4.1744 1.2969 C.3 1 LIG1 -0.0500 17 C 4.7386 4.6153 -0.2836 C.3 1 LIG1 0.0788 18 C -3.3832 -4.5825 -1.8192 C.3 1 LIG1 -0.0529 19 C -1.5338 -5.6249 0.9114 C.3 1 LIG1 -0.0649 20 C -4.9157 -4.5895 -1.9478 C.3 1 LIG1 -0.0559 21 C -5.4239 -5.7342 -2.8312 C.3 1 LIG1 -0.0653 22 H -3.9132 -4.1989 0.7288 H 1 LIG1 0.0333 23 H -0.1673 -0.6232 0.2201 H 1 LIG1 0.0626 24 H -1.3653 1.8517 1.5762 H 1 LIG1 0.0689 25 H 1.9928 -0.4657 -0.7065 H 1 LIG1 0.0625 26 H 0.3582 3.0583 1.1902 H 1 LIG1 0.0625 27 H 4.0514 0.7866 -1.2284 H 1 LIG1 0.0654 28 H 2.3820 4.2890 0.6770 H 1 LIG1 0.0654 29 H -3.6336 -2.3166 2.2450 H 1 LIG1 0.0700 30 H -4.3340 -1.8055 0.7192 H 1 LIG1 0.0700 31 H -3.3098 -2.4970 -1.3363 H 1 LIG1 0.0269 32 H -1.7772 -3.2829 -1.1762 H 1 LIG1 0.0269 33 H -0.9595 -3.5629 1.1460 H 1 LIG1 0.0266 34 H -2.0497 -4.1486 2.3689 H 1 LIG1 0.0266 35 H 5.7178 4.9622 -0.6135 H 1 LIG1 0.0660 36 H 3.9880 5.2513 -0.7549 H 1 LIG1 0.0660 37 H 4.6919 4.7415 0.7989 H 1 LIG1 0.0660 38 H -2.9544 -4.5096 -2.8193 H 1 LIG1 0.0265 39 H -3.0444 -5.5368 -1.4191 H 1 LIG1 0.0265 40 H -0.7591 -6.0342 1.5600 H 1 LIG1 0.0230 41 H -2.4141 -6.2615 1.0043 H 1 LIG1 0.0230 42 H -1.1663 -5.6943 -0.1120 H 1 LIG1 0.0230 43 H -5.3766 -4.6725 -0.9638 H 1 LIG1 0.0263 44 H -5.2524 -3.6400 -2.3653 H 1 LIG1 0.0263 45 H -6.5113 -5.7133 -2.9065 H 1 LIG1 0.0230 46 H -5.0194 -5.6625 -3.8411 H 1 LIG1 0.0230 47 H -5.1376 -6.7037 -2.4226 H 1 LIG1 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 23 1 4 2 4 1 5 2 24 1 6 3 5 ar 7 3 6 ar 8 4 7 1 9 4 8 2 10 5 9 ar 11 5 25 1 12 6 10 ar 13 6 26 1 14 7 11 1 15 9 12 ar 16 9 27 1 17 10 12 ar 18 10 28 1 19 11 13 1 20 11 29 1 21 11 30 1 22 12 14 1 23 13 15 1 24 13 16 1 25 13 22 1 26 14 17 1 27 15 18 1 28 15 31 1 29 15 32 1 30 16 19 1 31 16 33 1 32 16 34 1 33 17 35 1 34 17 36 1 35 17 37 1 36 18 20 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE PANTOTHENIC ACID 32 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0964 1.3280 -0.2736 C.3 1 LIG1 0.1380 2 C 0.1594 0.0179 0.5496 C.3 1 LIG1 0.0227 3 C 1.0765 1.7980 -1.1531 C.2 1 LIG1 0.2423 4 O -0.4671 2.3961 0.5783 O.3 1 LIG1 -0.3820 5 C -1.1595 -0.3630 1.2785 C.3 1 LIG1 0.0521 6 C 0.5446 -1.1341 -0.4117 C.3 1 LIG1 -0.0549 7 C 1.2939 0.1983 1.5888 C.3 1 LIG1 -0.0549 8 N 0.9355 1.6341 -2.4778 N.am 1 LIG1 -0.3126 9 O 2.0729 2.3126 -0.6437 O.2 1 LIG1 -0.2730 10 O -1.0560 -1.5691 2.0111 O.3 1 LIG1 -0.3944 11 C 1.9353 1.9944 -3.4763 C.3 1 LIG1 0.0217 12 C 3.0384 0.9252 -3.5771 C.3 1 LIG1 0.0603 13 C 4.0389 1.2385 -4.6883 C.2 1 LIG1 0.3062 14 O 4.8341 2.2988 -4.3672 O.3 1 LIG1 -0.4806 15 O 4.1055 0.5977 -5.7344 O.2 1 LIG1 -0.2510 16 H -0.9525 1.1580 -0.9290 H 1 LIG1 0.0696 17 H 0.2773 2.6068 1.1221 H 1 LIG1 0.2105 18 H -1.4593 0.4202 1.9755 H 1 LIG1 0.0563 19 H -1.9742 -0.4714 0.5616 H 1 LIG1 0.0563 20 H 0.6798 -2.0764 0.1198 H 1 LIG1 0.0237 21 H -0.2250 -1.2940 -1.1675 H 1 LIG1 0.0237 22 H 1.4822 -0.9381 -0.9325 H 1 LIG1 0.0237 23 H 1.4441 -0.7083 2.1755 H 1 LIG1 0.0237 24 H 2.2509 0.4208 1.1182 H 1 LIG1 0.0237 25 H 1.0746 1.0019 2.2918 H 1 LIG1 0.0237 26 H 0.0796 1.2194 -2.8167 H 1 LIG1 0.1488 27 H -1.8846 -1.7373 2.4335 H 1 LIG1 0.2094 28 H 1.4272 2.1003 -4.4356 H 1 LIG1 0.0467 29 H 2.3608 2.9720 -3.2412 H 1 LIG1 0.0467 30 H 3.5774 0.8409 -2.6325 H 1 LIG1 0.0393 31 H 2.5951 -0.0523 -3.7718 H 1 LIG1 0.0393 32 H 5.4583 2.4963 -5.0483 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 16 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 8 am 9 3 9 2 10 4 17 1 11 5 10 1 12 5 18 1 13 5 19 1 14 6 20 1 15 6 21 1 16 6 22 1 17 7 23 1 18 7 24 1 19 7 25 1 20 8 11 1 21 8 26 1 22 10 27 1 23 11 12 1 24 11 28 1 25 11 29 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 15 2 31 14 32 1 @MOLECULE PANTOTHENIC ACID 32 31 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0026 0.8401 -0.5828 C.3 1 LIG1 0.1380 2 C -0.0036 -0.1255 0.6545 C.3 1 LIG1 0.0227 3 C 1.1338 0.6237 -1.6015 C.2 1 LIG1 0.2423 4 O -1.2381 0.7876 -1.2744 O.3 1 LIG1 -0.3820 5 C -1.1146 0.3420 1.6365 C.3 1 LIG1 0.0521 6 C -0.2618 -1.5969 0.2447 C.3 1 LIG1 -0.0549 7 C 1.3622 -0.0429 1.3806 C.3 1 LIG1 -0.0549 8 N 2.0239 1.6216 -1.7228 N.am 1 LIG1 -0.3126 9 O 1.1913 -0.4053 -2.2754 O.2 1 LIG1 -0.2730 10 O -1.1632 -0.4275 2.8227 O.3 1 LIG1 -0.3944 11 C 3.1631 1.6221 -2.6335 C.3 1 LIG1 0.0217 12 C 2.7435 2.0139 -4.0620 C.3 1 LIG1 0.0603 13 C 3.9320 2.0350 -5.0219 C.2 1 LIG1 0.3062 14 O 4.7604 3.0902 -4.7763 O.3 1 LIG1 -0.4806 15 O 4.1000 1.1973 -5.9047 O.2 1 LIG1 -0.2510 16 H 0.0850 1.8623 -0.2102 H 1 LIG1 0.0696 17 H -1.9370 0.9647 -0.6645 H 1 LIG1 0.2105 18 H -0.9621 1.3848 1.9175 H 1 LIG1 0.0563 19 H -2.0975 0.2840 1.1685 H 1 LIG1 0.0563 20 H -0.3066 -2.2517 1.1152 H 1 LIG1 0.0237 21 H -1.2055 -1.7076 -0.2896 H 1 LIG1 0.0237 22 H 0.5276 -1.9915 -0.3935 H 1 LIG1 0.0237 23 H 1.3819 -0.6625 2.2774 H 1 LIG1 0.0237 24 H 2.1828 -0.3880 0.7514 H 1 LIG1 0.0237 25 H 1.5882 0.9794 1.6856 H 1 LIG1 0.0237 26 H 1.9018 2.4394 -1.1436 H 1 LIG1 0.1488 27 H -1.8578 -0.0955 3.3710 H 1 LIG1 0.2094 28 H 3.8969 2.3307 -2.2476 H 1 LIG1 0.0467 29 H 3.6458 0.6429 -2.6281 H 1 LIG1 0.0467 30 H 2.0007 1.3123 -4.4440 H 1 LIG1 0.0393 31 H 2.2728 2.9978 -4.0622 H 1 LIG1 0.0393 32 H 5.4956 3.1111 -5.3692 H 1 LIG1 0.2951 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 16 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 8 am 9 3 9 2 10 4 17 1 11 5 10 1 12 5 18 1 13 5 19 1 14 6 20 1 15 6 21 1 16 6 22 1 17 7 23 1 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3.8598 C.3 1 LIG1 -0.0509 18 C 2.0454 -5.9742 3.9799 C.3 1 LIG1 -0.0295 19 C 2.7297 -6.4712 5.2587 C.3 1 LIG1 0.0477 20 O 2.6730 -7.8875 5.2878 O.3 1 LIG1 -0.3798 21 C 3.2870 -8.4373 6.4413 C.3 1 LIG1 0.0477 22 C 3.1749 -9.9651 6.3814 C.3 1 LIG1 -0.0292 23 C 3.8173 -10.6521 7.5950 C.3 1 LIG1 -0.0470 24 C 3.7046 -12.1822 7.5340 C.3 1 LIG1 -0.0276 25 C 4.3433 -12.8523 8.7358 C.ar 1 LIG1 -0.0474 26 C 3.5792 -13.1087 9.8938 C.ar 1 LIG1 -0.0586 27 C 5.7058 -13.2171 8.7030 C.ar 1 LIG1 -0.0586 28 C 4.1736 -13.7278 11.0109 C.ar 1 LIG1 -0.0615 29 C 6.2996 -13.8361 9.8203 C.ar 1 LIG1 -0.0615 30 C 5.5336 -14.0919 10.9743 C.ar 1 LIG1 -0.0617 31 H -0.2678 1.9759 0.7794 H 1 LIG1 0.0656 32 H -0.9123 -0.2988 -0.1846 H 1 LIG1 0.0453 33 H 0.6268 -0.3458 -1.0111 H 1 LIG1 0.0453 34 H 1.9360 1.7781 0.4876 H 1 LIG1 0.2103 35 H 1.6926 -0.1507 1.1542 H 1 LIG1 0.1220 36 H -2.3811 2.6695 0.0012 H 1 LIG1 0.0626 37 H 0.6840 1.6624 -2.8615 H 1 LIG1 0.0622 38 H -0.3292 -2.2793 1.1513 H 1 LIG1 0.0424 39 H 1.2033 -2.3575 0.3083 H 1 LIG1 0.0424 40 H -0.7464 2.5068 -4.6921 H 1 LIG1 0.0654 41 H 2.4182 -2.0600 2.4795 H 1 LIG1 0.0277 42 H 0.8900 -1.9797 3.3249 H 1 LIG1 0.0277 43 H -4.9164 3.5191 -2.5420 H 1 LIG1 0.0608 44 H -4.6322 3.1294 -0.8651 H 1 LIG1 0.0608 45 H 0.3432 -4.3023 2.5562 H 1 LIG1 0.0266 46 H 1.8696 -4.3824 1.7098 H 1 LIG1 0.0266 47 H -5.0569 5.3388 -1.2066 H 1 LIG1 0.2098 48 H -2.7272 3.4644 -5.2648 H 1 LIG1 0.2921 49 H 3.0894 -4.0873 3.8819 H 1 LIG1 0.0266 50 H 1.5628 -4.0076 4.7282 H 1 LIG1 0.0266 51 H 1.0157 -6.3331 3.9606 H 1 LIG1 0.0287 52 H 2.5417 -6.4126 3.1132 H 1 LIG1 0.0287 53 H 3.7685 -6.1381 5.2821 H 1 LIG1 0.0560 54 H 2.2296 -6.0589 6.1365 H 1 LIG1 0.0560 55 H 4.3358 -8.1393 6.4845 H 1 LIG1 0.0560 56 H 2.7981 -8.0601 7.3410 H 1 LIG1 0.0560 57 H 2.1231 -10.2462 6.3173 H 1 LIG1 0.0287 58 H 3.6472 -10.3245 5.4663 H 1 LIG1 0.0287 59 H 4.8687 -10.3682 7.6574 H 1 LIG1 0.0269 60 H 3.3445 -10.2898 8.5088 H 1 LIG1 0.0269 61 H 2.6563 -12.4781 7.4770 H 1 LIG1 0.0313 62 H 4.1778 -12.5562 6.6251 H 1 LIG1 0.0313 63 H 2.5362 -12.8300 9.9290 H 1 LIG1 0.0620 64 H 6.2993 -13.0218 7.8217 H 1 LIG1 0.0620 65 H 3.5862 -13.9228 11.8960 H 1 LIG1 0.0618 66 H 7.3428 -14.1143 9.7923 H 1 LIG1 0.0618 67 H 5.9892 -14.5663 11.8310 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 34 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 35 1 13 6 9 ar 14 6 36 1 15 7 10 ar 16 7 37 1 17 8 11 1 18 8 38 1 19 8 39 1 20 9 12 1 21 9 13 ar 22 10 13 ar 23 10 40 1 24 11 14 1 25 11 41 1 26 11 42 1 27 12 15 1 28 12 43 1 29 12 44 1 30 13 16 1 31 14 17 1 32 14 45 1 33 14 46 1 34 15 47 1 35 16 48 1 36 17 18 1 37 17 49 1 38 17 50 1 39 18 19 1 40 18 51 1 41 18 52 1 42 19 20 1 43 19 53 1 44 19 54 1 45 20 21 1 46 21 22 1 47 21 55 1 48 21 56 1 49 22 23 1 50 22 57 1 51 22 58 1 52 23 24 1 53 23 59 1 54 23 60 1 55 24 25 1 56 24 61 1 57 24 62 1 58 25 26 ar 59 25 27 ar 60 26 28 ar 61 26 63 1 62 27 29 ar 63 27 64 1 64 28 30 ar 65 28 65 1 66 29 30 ar 67 29 66 1 68 30 67 1 @MOLECULE SALMETEROL 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1794 1.6410 -0.0931 C.3 1 LIG1 0.0926 2 C -0.1877 0.1763 0.2079 C.3 1 LIG1 0.0261 3 O -0.1406 2.4295 1.0366 O.3 1 LIG1 -0.3859 4 C -0.5440 2.1392 -1.3353 C.ar 1 LIG1 -0.0174 5 N 0.7077 -0.4130 1.2017 N.3 1 LIG1 -0.3132 6 C -1.9259 2.4263 -1.2962 C.ar 1 LIG1 -0.0472 7 C 0.1635 2.3086 -2.5434 C.ar 1 LIG1 -0.0526 8 C 0.4271 -1.8179 1.4755 C.3 1 LIG1 -0.0040 9 C -2.6002 2.8829 -2.4484 C.ar 1 LIG1 0.0195 10 C -0.5019 2.7660 -3.6964 C.ar 1 LIG1 -0.0195 11 C 1.4130 -2.3847 2.5051 C.3 1 LIG1 -0.0404 12 C -4.0870 3.1856 -2.3643 C.3 1 LIG1 0.0727 13 C -1.8804 3.0552 -3.6543 C.ar 1 LIG1 0.1222 14 C 1.1448 -3.8634 2.8189 C.3 1 LIG1 -0.0518 15 O -4.3451 4.5160 -1.9697 O.3 1 LIG1 -0.3903 16 O -2.5003 3.5010 -4.7871 O.3 1 LIG1 -0.5064 17 C 2.1277 -4.4356 3.8508 C.3 1 LIG1 -0.0509 18 C 1.8588 -5.9144 4.1648 C.3 1 LIG1 -0.0295 19 C 2.8390 -6.4859 5.1958 C.3 1 LIG1 0.0477 20 O 2.5198 -7.8480 5.4255 O.3 1 LIG1 -0.3798 21 C 3.3792 -8.4607 6.3721 C.3 1 LIG1 0.0477 22 C 2.9557 -9.9231 6.5516 C.3 1 LIG1 -0.0292 23 C 3.8335 -10.6716 7.5648 C.3 1 LIG1 -0.0470 24 C 3.4082 -12.1361 7.7440 C.3 1 LIG1 -0.0276 25 C 4.2800 -12.8674 8.7471 C.ar 1 LIG1 -0.0474 26 C 3.9320 -12.8771 10.1144 C.ar 1 LIG1 -0.0586 27 C 5.4456 -13.5368 8.3183 C.ar 1 LIG1 -0.0586 28 C 4.7436 -13.5534 11.0462 C.ar 1 LIG1 -0.0615 29 C 6.2567 -14.2130 9.2506 C.ar 1 LIG1 -0.0615 30 C 5.9057 -14.2217 10.6145 C.ar 1 LIG1 -0.0617 31 H 1.2545 1.7214 -0.2612 H 1 LIG1 0.0656 32 H -1.2264 0.1038 0.5335 H 1 LIG1 0.0453 33 H -0.1130 -0.3984 -0.7164 H 1 LIG1 0.0453 34 H 0.1471 3.3146 0.8742 H 1 LIG1 0.2103 35 H 1.6721 -0.3040 0.9050 H 1 LIG1 0.1220 36 H -2.4738 2.2965 -0.3740 H 1 LIG1 0.0626 37 H 1.2201 2.0893 -2.5919 H 1 LIG1 0.0622 38 H -0.5936 -1.9284 1.8440 H 1 LIG1 0.0424 39 H 0.4927 -2.3972 0.5536 H 1 LIG1 0.0424 40 H 0.0523 2.8940 -4.6147 H 1 LIG1 0.0654 41 H 2.4328 -2.2722 2.1345 H 1 LIG1 0.0277 42 H 1.3516 -1.8021 3.4254 H 1 LIG1 0.0277 43 H -4.5717 2.9954 -3.3221 H 1 LIG1 0.0608 44 H -4.5545 2.5120 -1.6453 H 1 LIG1 0.0608 45 H 0.1247 -3.9756 3.1887 H 1 LIG1 0.0266 46 H 1.2052 -4.4458 1.8986 H 1 LIG1 0.0266 47 H -5.2807 4.6463 -1.9460 H 1 LIG1 0.2098 48 H -1.9137 3.5890 -5.5225 H 1 LIG1 0.2921 49 H 3.1478 -4.3234 3.4812 H 1 LIG1 0.0266 50 H 2.0671 -3.8531 4.7711 H 1 LIG1 0.0266 51 H 0.8397 -6.0293 4.5359 H 1 LIG1 0.0287 52 H 1.9211 -6.4998 3.2467 H 1 LIG1 0.0287 53 H 3.8630 -6.3987 4.8290 H 1 LIG1 0.0560 54 H 2.7723 -5.9239 6.1288 H 1 LIG1 0.0560 55 H 4.4131 -8.4089 6.0269 H 1 LIG1 0.0560 56 H 3.3214 -7.9335 7.3257 H 1 LIG1 0.0560 57 H 1.9145 -9.9588 6.8742 H 1 LIG1 0.0287 58 H 2.9979 -10.4306 5.5871 H 1 LIG1 0.0287 59 H 4.8743 -10.6333 7.2406 H 1 LIG1 0.0269 60 H 3.7906 -10.1612 8.5279 H 1 LIG1 0.0269 61 H 2.3692 -12.1864 8.0723 H 1 LIG1 0.0313 62 H 3.4523 -12.6581 6.7872 H 1 LIG1 0.0313 63 H 3.0431 -12.3646 10.4522 H 1 LIG1 0.0620 64 H 5.7214 -13.5321 7.2738 H 1 LIG1 0.0620 65 H 4.4747 -13.5590 12.0923 H 1 LIG1 0.0618 66 H 7.1484 -14.7245 8.9193 H 1 LIG1 0.0618 67 H 6.5279 -14.7400 11.3292 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 34 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 35 1 13 6 9 ar 14 6 36 1 15 7 10 ar 16 7 37 1 17 8 11 1 18 8 38 1 19 8 39 1 20 9 12 1 21 9 13 ar 22 10 13 ar 23 10 40 1 24 11 14 1 25 11 41 1 26 11 42 1 27 12 15 1 28 12 43 1 29 12 44 1 30 13 16 1 31 14 17 1 32 14 45 1 33 14 46 1 34 15 47 1 35 16 48 1 36 17 18 1 37 17 49 1 38 17 50 1 39 18 19 1 40 18 51 1 41 18 52 1 42 19 20 1 43 19 53 1 44 19 54 1 45 20 21 1 46 21 22 1 47 21 55 1 48 21 56 1 49 22 23 1 50 22 57 1 51 22 58 1 52 23 24 1 53 23 59 1 54 23 60 1 55 24 25 1 56 24 61 1 57 24 62 1 58 25 26 ar 59 25 27 ar 60 26 28 ar 61 26 63 1 62 27 29 ar 63 27 64 1 64 28 30 ar 65 28 65 1 66 29 30 ar 67 29 66 1 68 30 67 1 @MOLECULE SALMETEROL 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.3323 0.7652 1.6509 C.3 1 LIG1 0.0926 2 C -0.0446 -0.0487 0.4017 C.3 1 LIG1 0.0261 3 O 0.1945 -0.0772 2.7775 O.3 1 LIG1 -0.3859 4 C -0.5263 2.0151 1.7752 C.ar 1 LIG1 -0.0174 5 N 0.9327 -1.1035 0.1392 N.3 1 LIG1 -0.3132 6 C -1.8731 1.9252 2.1896 C.ar 1 LIG1 -0.0472 7 C 0.0180 3.2781 1.4629 C.ar 1 LIG1 -0.0526 8 C 0.6244 -1.8940 -1.0474 C.3 1 LIG1 -0.0040 9 C -2.6734 3.0824 2.2965 C.ar 1 LIG1 0.0195 10 C -0.7733 4.4373 1.5698 C.ar 1 LIG1 -0.0195 11 C 1.6964 -2.9646 -1.2882 C.3 1 LIG1 -0.0404 12 C -4.1174 2.9451 2.7492 C.3 1 LIG1 0.0727 13 C -2.1164 4.3454 1.9860 C.ar 1 LIG1 0.1222 14 C 1.4018 -3.8177 -2.5302 C.3 1 LIG1 -0.0518 15 O -4.2550 3.0373 4.1509 O.3 1 LIG1 -0.3903 16 O -2.8612 5.4865 2.0835 O.3 1 LIG1 -0.5064 17 C 2.4709 -4.8926 -2.7751 C.3 1 LIG1 -0.0509 18 C 2.1756 -5.7459 -4.0172 C.3 1 LIG1 -0.0295 19 C 3.2420 -6.8199 -4.2618 C.3 1 LIG1 0.0477 20 O 2.8924 -7.5569 -5.4213 O.3 1 LIG1 -0.3798 21 C 3.8275 -8.5784 -5.7246 C.3 1 LIG1 0.0477 22 C 3.3644 -9.3147 -6.9870 C.3 1 LIG1 -0.0292 23 C 4.3198 -10.4454 -7.3947 C.3 1 LIG1 -0.0470 24 C 3.8548 -11.1822 -8.6591 C.3 1 LIG1 -0.0276 25 C 4.8039 -12.2977 -9.0540 C.ar 1 LIG1 -0.0474 26 C 4.6162 -13.6009 -8.5469 C.ar 1 LIG1 -0.0586 27 C 5.8817 -12.0360 -9.9259 C.ar 1 LIG1 -0.0586 28 C 5.4997 -14.6358 -8.9112 C.ar 1 LIG1 -0.0615 29 C 6.7649 -13.0713 -10.2898 C.ar 1 LIG1 -0.0615 30 C 6.5738 -14.3714 -9.7828 C.ar 1 LIG1 -0.0617 31 H 1.3789 1.0674 1.5888 H 1 LIG1 0.0656 32 H -1.0453 -0.4694 0.5114 H 1 LIG1 0.0453 33 H -0.0830 0.6221 -0.4578 H 1 LIG1 0.0453 34 H 0.6840 -0.8684 2.6085 H 1 LIG1 0.2103 35 H 1.8586 -0.6973 0.0466 H 1 LIG1 0.1220 36 H -2.2959 0.9602 2.4291 H 1 LIG1 0.0626 37 H 1.0454 3.3641 1.1405 H 1 LIG1 0.0622 38 H -0.3510 -2.3692 -0.9351 H 1 LIG1 0.0424 39 H 0.5584 -1.2441 -1.9210 H 1 LIG1 0.0424 40 H -0.3433 5.3987 1.3301 H 1 LIG1 0.0654 41 H 2.6708 -2.4871 -1.3998 H 1 LIG1 0.0277 42 H 1.7666 -3.6117 -0.4127 H 1 LIG1 0.0277 43 H -4.7394 3.7060 2.2772 H 1 LIG1 0.0608 44 H -4.5111 1.9819 2.4230 H 1 LIG1 0.0608 45 H 0.4271 -4.2945 -2.4188 H 1 LIG1 0.0266 46 H 1.3307 -3.1708 -3.4055 H 1 LIG1 0.0266 47 H -5.1707 2.9555 4.3692 H 1 LIG1 0.2098 48 H -2.3756 6.2673 1.8666 H 1 LIG1 0.2921 49 H 3.4457 -4.4161 -2.8864 H 1 LIG1 0.0266 50 H 2.5418 -5.5396 -1.8998 H 1 LIG1 0.0266 51 H 1.2018 -6.2247 -3.9080 H 1 LIG1 0.0287 52 H 2.1065 -5.1017 -4.8946 H 1 LIG1 0.0287 53 H 4.2198 -6.3544 -4.3954 H 1 LIG1 0.0560 54 H 3.3074 -7.4868 -3.4005 H 1 LIG1 0.0560 55 H 4.8161 -8.1449 -5.8842 H 1 LIG1 0.0560 56 H 3.9028 -9.2764 -4.8892 H 1 LIG1 0.0560 57 H 2.3668 -9.7224 -6.8197 H 1 LIG1 0.0287 58 H 3.2731 -8.6008 -7.8065 H 1 LIG1 0.0287 59 H 5.3170 -10.0353 -7.5600 H 1 LIG1 0.0269 60 H 4.4104 -11.1571 -6.5730 H 1 LIG1 0.0269 61 H 2.8594 -11.6004 -8.5036 H 1 LIG1 0.0313 62 H 3.7654 -10.4804 -9.4894 H 1 LIG1 0.0313 63 H 3.7955 -13.8097 -7.8763 H 1 LIG1 0.0620 64 H 6.0349 -11.0405 -10.3166 H 1 LIG1 0.0620 65 H 5.3535 -15.6324 -8.5213 H 1 LIG1 0.0618 66 H 7.5891 -12.8679 -10.9574 H 1 LIG1 0.0618 67 H 7.2512 -15.1650 -10.0618 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 34 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 35 1 13 6 9 ar 14 6 36 1 15 7 10 ar 16 7 37 1 17 8 11 1 18 8 38 1 19 8 39 1 20 9 12 1 21 9 13 ar 22 10 13 ar 23 10 40 1 24 11 14 1 25 11 41 1 26 11 42 1 27 12 15 1 28 12 43 1 29 12 44 1 30 13 16 1 31 14 17 1 32 14 45 1 33 14 46 1 34 15 47 1 35 16 48 1 36 17 18 1 37 17 49 1 38 17 50 1 39 18 19 1 40 18 51 1 41 18 52 1 42 19 20 1 43 19 53 1 44 19 54 1 45 20 21 1 46 21 22 1 47 21 55 1 48 21 56 1 49 22 23 1 50 22 57 1 51 22 58 1 52 23 24 1 53 23 59 1 54 23 60 1 55 24 25 1 56 24 61 1 57 24 62 1 58 25 26 ar 59 25 27 ar 60 26 28 ar 61 26 63 1 62 27 29 ar 63 27 64 1 64 28 30 ar 65 28 65 1 66 29 30 ar 67 29 66 1 68 30 67 1 @MOLECULE SALMETEROL 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.8594 1.4641 -0.1099 C.3 1 LIG1 0.0926 2 C -0.7101 -0.0661 -0.0580 C.3 1 LIG1 0.0261 3 O -1.6746 1.7960 -1.2176 O.3 1 LIG1 -0.3859 4 C -1.4413 2.0015 1.1889 C.ar 1 LIG1 -0.0174 5 N 0.0739 -0.5599 -1.1866 N.3 1 LIG1 -0.3132 6 C -0.6099 2.6748 2.1086 C.ar 1 LIG1 -0.0472 7 C -2.8084 1.8258 1.4921 C.ar 1 LIG1 -0.0526 8 C 0.1980 -2.0129 -1.2154 C.3 1 LIG1 -0.0040 9 C -1.1320 3.1753 3.3203 C.ar 1 LIG1 0.0195 10 C -3.3372 2.3245 2.6973 C.ar 1 LIG1 -0.0195 11 C 1.0016 -2.4713 -2.4391 C.3 1 LIG1 -0.0404 12 C -0.2036 3.8987 4.2817 C.3 1 LIG1 0.0727 13 C -2.5055 2.9999 3.6125 C.ar 1 LIG1 0.1222 14 C 1.1514 -3.9979 -2.5019 C.3 1 LIG1 -0.0518 15 O -0.0850 5.2735 3.9848 O.3 1 LIG1 -0.3903 16 O -3.0459 3.4773 4.7728 O.3 1 LIG1 -0.5064 17 C 1.9539 -4.4624 -3.7261 C.3 1 LIG1 -0.0509 18 C 2.1021 -5.9895 -3.7896 C.3 1 LIG1 -0.0295 19 C 2.9013 -6.4540 -5.0127 C.3 1 LIG1 0.0477 20 O 2.9875 -7.8690 -4.9932 O.3 1 LIG1 -0.3798 21 C 3.7120 -8.3896 -6.0950 C.3 1 LIG1 0.0477 22 C 3.7487 -9.9183 -5.9854 C.3 1 LIG1 -0.0292 23 C 4.5152 -10.5748 -7.1425 C.3 1 LIG1 -0.0470 24 C 4.5510 -12.1059 -7.0317 C.3 1 LIG1 -0.0276 25 C 5.3094 -12.7459 -8.1790 C.ar 1 LIG1 -0.0474 26 C 6.6980 -12.9717 -8.0725 C.ar 1 LIG1 -0.0586 27 C 4.6306 -13.1134 -9.3600 C.ar 1 LIG1 -0.0586 28 C 7.4026 -13.5629 -9.1394 C.ar 1 LIG1 -0.0615 29 C 5.3357 -13.7046 -10.4266 C.ar 1 LIG1 -0.0615 30 C 6.7216 -13.9297 -10.3164 C.ar 1 LIG1 -0.0617 31 H 0.1192 1.9202 -0.2685 H 1 LIG1 0.0656 32 H -0.2127 -0.3475 0.8712 H 1 LIG1 0.0453 33 H -1.6944 -0.5362 -0.0387 H 1 LIG1 0.0453 34 H -1.7102 2.7377 -1.2888 H 1 LIG1 0.2103 35 H -0.3471 -0.2316 -2.0507 H 1 LIG1 0.1220 36 H 0.4382 2.8117 1.8850 H 1 LIG1 0.0626 37 H -3.4564 1.3078 0.8000 H 1 LIG1 0.0622 38 H 0.6838 -2.3633 -0.3038 H 1 LIG1 0.0424 39 H -0.7919 -2.4703 -1.2398 H 1 LIG1 0.0424 40 H -4.3859 2.1857 2.9156 H 1 LIG1 0.0654 41 H 0.5143 -2.1176 -3.3488 H 1 LIG1 0.0277 42 H 1.9903 -2.0106 -2.4180 H 1 LIG1 0.0277 43 H -0.5465 3.7827 5.3100 H 1 LIG1 0.0608 44 H 0.7875 3.4461 4.2370 H 1 LIG1 0.0608 45 H 1.6394 -4.3516 -1.5927 H 1 LIG1 0.0266 46 H 0.1626 -4.4582 -2.5206 H 1 LIG1 0.0266 47 H 0.4909 5.6698 4.6206 H 1 LIG1 0.2098 48 H -3.9728 3.3108 4.8476 H 1 LIG1 0.2921 49 H 1.4662 -4.1079 -4.6351 H 1 LIG1 0.0266 50 H 2.9429 -4.0029 -3.7072 H 1 LIG1 0.0266 51 H 2.5923 -6.3467 -2.8831 H 1 LIG1 0.0287 52 H 1.1144 -6.4516 -3.8092 H 1 LIG1 0.0287 53 H 2.4110 -6.1220 -5.9293 H 1 LIG1 0.0560 54 H 3.9015 -6.0182 -4.9954 H 1 LIG1 0.0560 55 H 3.2354 -8.0917 -7.0303 H 1 LIG1 0.0560 56 H 4.7270 -7.9890 -6.0981 H 1 LIG1 0.0560 57 H 4.2079 -10.1998 -5.0371 H 1 LIG1 0.0287 58 H 2.7278 -10.3014 -5.9602 H 1 LIG1 0.0287 59 H 4.0548 -10.2905 -8.0896 H 1 LIG1 0.0269 60 H 5.5353 -10.1891 -7.1664 H 1 LIG1 0.0269 61 H 5.0144 -12.4021 -6.0897 H 1 LIG1 0.0313 62 H 3.5353 -12.5033 -7.0112 H 1 LIG1 0.0313 63 H 7.2265 -12.6907 -7.1732 H 1 LIG1 0.0620 64 H 3.5680 -12.9415 -9.4516 H 1 LIG1 0.0620 65 H 8.4656 -13.7344 -9.0550 H 1 LIG1 0.0618 66 H 4.8134 -13.9848 -11.3294 H 1 LIG1 0.0618 67 H 7.2621 -14.3829 -11.1344 H 1 LIG1 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 34 1 9 4 6 ar 10 4 7 ar 11 5 8 1 12 5 35 1 13 6 9 ar 14 6 36 1 15 7 10 ar 16 7 37 1 17 8 11 1 18 8 38 1 19 8 39 1 20 9 12 1 21 9 13 ar 22 10 13 ar 23 10 40 1 24 11 14 1 25 11 41 1 26 11 42 1 27 12 15 1 28 12 43 1 29 12 44 1 30 13 16 1 31 14 17 1 32 14 45 1 33 14 46 1 34 15 47 1 35 16 48 1 36 17 18 1 37 17 49 1 38 17 50 1 39 18 19 1 40 18 51 1 41 18 52 1 42 19 20 1 43 19 53 1 44 19 54 1 45 20 21 1 46 21 22 1 47 21 55 1 48 21 56 1 49 22 23 1 50 22 57 1 51 22 58 1 52 23 24 1 53 23 59 1 54 23 60 1 55 24 25 1 56 24 61 1 57 24 62 1 58 25 26 ar 59 25 27 ar 60 26 28 ar 61 26 63 1 62 27 29 ar 63 27 64 1 64 28 30 ar 65 28 65 1 66 29 30 ar 67 29 66 1 68 30 67 1 @MOLECULE CANDESARTAN CILEXETIL 79 84 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5471 1.5747 1.5228 C.3 1 LIG1 0.0531 2 N 0.2286 0.3147 0.8604 N.ar 1 LIG1 -0.2888 3 C 1.9247 2.0685 1.1192 C.ar 1 LIG1 -0.0276 4 C 0.3267 -1.0127 1.3216 C.ar 1 LIG1 0.0860 5 C -0.1808 0.2305 -0.4264 C.ar 1 LIG1 0.2995 6 C 2.0678 3.2678 0.3936 C.ar 1 LIG1 -0.0563 7 C 3.0720 1.3258 1.4597 C.ar 1 LIG1 -0.0563 8 C -0.0241 -1.7869 0.1683 C.ar 1 LIG1 0.0935 9 C 0.6854 -1.6644 2.5369 C.ar 1 LIG1 0.0847 10 O -0.3480 1.3864 -1.1032 O.3 1 LIG1 -0.4638 11 N -0.3613 -0.9962 -0.9087 N.ar 1 LIG1 -0.1949 12 C 3.3476 3.7160 0.0143 C.ar 1 LIG1 -0.0537 13 C 4.3496 1.7813 1.0852 C.ar 1 LIG1 -0.0537 14 C 0.0179 -3.1953 0.2415 C.ar 1 LIG1 -0.0341 15 C 0.9740 -0.9591 3.8104 C.2 1 LIG1 0.3441 16 C 0.7340 -3.0777 2.5650 C.ar 1 LIG1 -0.0456 17 C -0.6975 1.2746 -2.4766 C.3 1 LIG1 0.0899 18 C 4.5047 2.9827 0.3607 C.ar 1 LIG1 -0.0172 19 C 0.4048 -3.8373 1.4291 C.ar 1 LIG1 -0.0588 20 O 2.1238 -1.4150 4.3835 O.3 1 LIG1 -0.4213 21 O 0.2256 -0.1140 4.3040 O.2 1 LIG1 -0.2448 22 C -0.7954 2.6820 -3.0696 C.3 1 LIG1 -0.0306 23 C 5.8479 3.4439 -0.0401 C.ar 1 LIG1 -0.0072 24 C 2.4718 -0.8473 5.6182 C.3 1 LIG1 0.2501 25 C 6.3816 4.7073 0.3387 C.ar 1 LIG1 0.0282 26 C 6.6349 2.5951 -0.8512 C.ar 1 LIG1 -0.0534 27 O 2.9089 0.4920 5.5358 O.3 1 LIG1 -0.3941 28 C 3.5195 -1.7566 6.2970 C.3 1 LIG1 0.0102 29 C 7.6590 5.0996 -0.1188 C.ar 1 LIG1 -0.0504 30 C 5.6496 5.6345 1.1971 C.ar 1 LIG1 0.1799 31 C 7.9113 2.9869 -1.2948 C.ar 1 LIG1 -0.0611 32 C 4.0280 0.7943 4.8025 C.2 1 LIG1 0.5133 33 C 8.4233 4.2437 -0.9315 C.ar 1 LIG1 -0.0611 34 N 5.4487 6.9305 0.9363 N.ar 1 LIG1 -0.2388 35 N 5.0956 5.3317 2.3678 N.ar 1 LIG1 -0.1084 36 O 4.2732 2.1333 4.8628 O.3 1 LIG1 -0.4304 37 O 4.7214 0.0131 4.1513 O.2 1 LIG1 -0.2027 38 N 4.7400 7.4773 1.9481 N.ar 1 LIG1 -0.0464 39 N 4.5320 6.5182 2.8003 N.ar 1 LIG1 -0.0229 40 C 3.4331 3.0734 5.5338 C.3 1 LIG1 0.1065 41 C 4.2901 4.2735 5.9694 C.3 1 LIG1 -0.0156 42 C 2.2957 3.5262 4.5972 C.3 1 LIG1 -0.0156 43 C 3.4263 5.3546 6.6399 C.3 1 LIG1 -0.0497 44 C 1.4253 4.6016 5.2654 C.3 1 LIG1 -0.0497 45 C 2.2714 5.7995 5.7267 C.3 1 LIG1 -0.0528 46 H 1.5831 -0.8288 6.2519 H 1 LIG1 0.1205 47 H -0.2118 2.3129 1.2598 H 1 LIG1 0.0543 48 H 0.4994 1.4852 2.5982 H 1 LIG1 0.0543 49 H 1.1974 3.8454 0.1186 H 1 LIG1 0.0621 50 H 2.9762 0.4013 2.0087 H 1 LIG1 0.0621 51 H 3.4402 4.6343 -0.5468 H 1 LIG1 0.0624 52 H 5.2181 1.2007 1.3607 H 1 LIG1 0.0624 53 H -0.2413 -3.7825 -0.6271 H 1 LIG1 0.0639 54 H 1.0039 -3.5987 3.4731 H 1 LIG1 0.0626 55 H 0.0574 0.7004 -3.0164 H 1 LIG1 0.0695 56 H -1.6536 0.7599 -2.5849 H 1 LIG1 0.0695 57 H 0.4384 -4.9162 1.4733 H 1 LIG1 0.0618 58 H -1.0600 2.6422 -4.1264 H 1 LIG1 0.0262 59 H -1.5553 3.2710 -2.5557 H 1 LIG1 0.0262 60 H 0.1547 3.2097 -2.9815 H 1 LIG1 0.0262 61 H 6.2501 1.6303 -1.1489 H 1 LIG1 0.0624 62 H 4.3879 -1.9270 5.6623 H 1 LIG1 0.0301 63 H 3.8431 -1.3117 7.2383 H 1 LIG1 0.0301 64 H 3.0683 -2.7257 6.5113 H 1 LIG1 0.0301 65 H 8.0663 6.0594 0.1644 H 1 LIG1 0.0625 66 H 8.4945 2.3243 -1.9174 H 1 LIG1 0.0618 67 H 9.4018 4.5493 -1.2717 H 1 LIG1 0.0618 68 H 5.7519 7.4527 0.1271 H 1 LIG1 0.1923 69 H 3.0089 2.6396 6.4402 H 1 LIG1 0.0735 70 H 5.0688 3.9438 6.6577 H 1 LIG1 0.0301 71 H 4.8021 4.6978 5.1058 H 1 LIG1 0.0301 72 H 2.7143 3.9171 3.6685 H 1 LIG1 0.0301 73 H 1.6740 2.6747 4.3218 H 1 LIG1 0.0301 74 H 3.0216 4.9677 7.5759 H 1 LIG1 0.0266 75 H 4.0442 6.2139 6.9021 H 1 LIG1 0.0266 76 H 0.6525 4.9365 4.5729 H 1 LIG1 0.0266 77 H 0.9071 4.1689 6.1221 H 1 LIG1 0.0266 78 H 1.6415 6.5201 6.2489 H 1 LIG1 0.0265 79 H 2.6723 6.3181 4.8562 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 47 1 4 1 48 1 5 2 4 ar 6 2 5 ar 7 3 6 ar 8 3 7 ar 9 4 8 ar 10 4 9 ar 11 5 10 1 12 5 11 ar 13 6 12 ar 14 6 49 1 15 7 13 ar 16 7 50 1 17 8 11 ar 18 8 14 ar 19 9 15 1 20 9 16 ar 21 10 17 1 22 12 18 ar 23 12 51 1 24 13 18 ar 25 13 52 1 26 14 19 ar 27 14 53 1 28 15 20 1 29 15 21 2 30 16 19 ar 31 16 54 1 32 17 22 1 33 17 55 1 34 17 56 1 35 18 23 1 36 19 57 1 37 20 24 1 38 22 58 1 39 22 59 1 40 22 60 1 41 23 25 ar 42 23 26 ar 43 24 27 1 44 24 28 1 45 24 46 1 46 25 29 ar 47 25 30 1 48 26 31 ar 49 26 61 1 50 27 32 1 51 28 62 1 52 28 63 1 53 28 64 1 54 29 33 ar 55 29 65 1 56 30 34 ar 57 30 35 ar 58 31 33 ar 59 31 66 1 60 32 36 1 61 32 37 2 62 33 67 1 63 34 38 ar 64 34 68 1 65 35 39 ar 66 36 40 1 67 38 39 ar 68 40 41 1 69 40 42 1 70 40 69 1 71 41 43 1 72 41 70 1 73 41 71 1 74 42 44 1 75 42 72 1 76 42 73 1 77 43 45 1 78 43 74 1 79 43 75 1 80 44 45 1 81 44 76 1 82 44 77 1 83 45 78 1 84 45 79 1 @MOLECULE CANDESARTAN CILEXETIL 79 84 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.7871 0.1417 1.5293 C.3 1 LIG1 0.0531 2 N 1.6279 -0.4782 0.8735 N.ar 1 LIG1 -0.2888 3 C 3.1858 1.5134 1.0087 C.ar 1 LIG1 -0.0276 4 C 0.7404 -1.4173 1.4353 C.ar 1 LIG1 0.0860 5 C 1.2107 -0.3187 -0.4119 C.ar 1 LIG1 0.2995 6 C 2.4608 2.6580 1.3961 C.ar 1 LIG1 -0.0563 7 C 4.2806 1.6486 0.1304 C.ar 1 LIG1 -0.0563 8 C -0.2071 -1.6616 0.3923 C.ar 1 LIG1 0.0935 9 C 0.6067 -2.0764 2.6903 C.ar 1 LIG1 0.0847 10 O 1.9297 0.4746 -1.2319 O.3 1 LIG1 -0.4638 11 N 0.1066 -0.9773 -0.7590 N.ar 1 LIG1 -0.1949 12 C 2.8205 3.9241 0.8956 C.ar 1 LIG1 -0.0537 13 C 4.6212 2.9129 -0.3855 C.ar 1 LIG1 -0.0537 14 C -1.2936 -2.5291 0.6336 C.ar 1 LIG1 -0.0341 15 C 1.5821 -1.9247 3.7977 C.2 1 LIG1 0.3441 16 C -0.5014 -2.9297 2.9012 C.ar 1 LIG1 -0.0456 17 C 1.3827 0.7417 -2.5163 C.3 1 LIG1 0.0899 18 C 3.8989 4.0638 -0.0040 C.ar 1 LIG1 -0.0172 19 C -1.4453 -3.1528 1.8834 C.ar 1 LIG1 -0.0588 20 O 0.9518 -1.7162 4.9840 O.3 1 LIG1 -0.4213 21 O 2.8042 -1.9765 3.6453 O.2 1 LIG1 -0.2448 22 C 2.2929 1.7469 -3.2263 C.3 1 LIG1 -0.0306 23 C 4.2318 5.3827 -0.5661 C.ar 1 LIG1 -0.0072 24 C 1.7612 -1.3311 6.0625 C.3 1 LIG1 0.2501 25 C 5.2633 6.2213 -0.0561 C.ar 1 LIG1 0.0282 26 C 3.4601 5.8390 -1.6578 C.ar 1 LIG1 -0.0534 27 O 2.3215 -0.0399 5.9374 O.3 1 LIG1 -0.3941 28 C 0.9250 -1.4459 7.3539 C.3 1 LIG1 0.0102 29 C 5.4907 7.4839 -0.6508 C.ar 1 LIG1 -0.0504 30 C 6.1247 5.8322 1.0633 C.ar 1 LIG1 0.1799 31 C 3.6955 7.0959 -2.2431 C.ar 1 LIG1 -0.0611 32 C 1.4873 1.0320 5.7269 C.2 1 LIG1 0.5133 33 C 4.7132 7.9211 -1.7378 C.ar 1 LIG1 -0.0611 34 N 6.6530 4.6220 1.2798 N.ar 1 LIG1 -0.2388 35 N 6.5505 6.6632 2.0119 N.ar 1 LIG1 -0.1084 36 O 2.2063 2.1866 5.7109 O.3 1 LIG1 -0.4304 37 O 0.2698 0.9980 5.5482 O.2 1 LIG1 -0.2027 38 N 7.4355 4.6682 2.3792 N.ar 1 LIG1 -0.0464 39 N 7.3692 5.8902 2.8151 N.ar 1 LIG1 -0.0229 40 C 3.6125 2.2664 5.9412 C.3 1 LIG1 0.1065 41 C 4.3760 2.1140 4.6104 C.3 1 LIG1 -0.0156 42 C 3.9056 3.6301 6.5899 C.3 1 LIG1 -0.0156 43 C 5.8847 2.3271 4.8068 C.3 1 LIG1 -0.0497 44 C 5.4147 3.8336 6.7942 C.3 1 LIG1 -0.0497 45 C 6.1723 3.6857 5.4663 C.3 1 LIG1 -0.0528 46 H 2.6013 -2.0246 6.1316 H 1 LIG1 0.1205 47 H 2.5532 0.2895 2.5813 H 1 LIG1 0.0543 48 H 3.6312 -0.5461 1.4707 H 1 LIG1 0.0543 49 H 1.6237 2.5663 2.0730 H 1 LIG1 0.0621 50 H 4.8414 0.7776 -0.1757 H 1 LIG1 0.0621 51 H 2.2526 4.7935 1.1931 H 1 LIG1 0.0624 52 H 5.4417 2.9986 -1.0830 H 1 LIG1 0.0624 53 H -2.0138 -2.7129 -0.1499 H 1 LIG1 0.0639 54 H -0.6303 -3.4381 3.8465 H 1 LIG1 0.0626 55 H 1.3167 -0.1782 -3.0994 H 1 LIG1 0.0695 56 H 0.3779 1.1582 -2.4265 H 1 LIG1 0.0695 57 H -2.2818 -3.8136 2.0589 H 1 LIG1 0.0618 58 H 1.9136 1.9829 -4.2206 H 1 LIG1 0.0262 59 H 2.3595 2.6779 -2.6628 H 1 LIG1 0.0262 60 H 3.3024 1.3504 -3.3369 H 1 LIG1 0.0262 61 H 2.6708 5.2155 -2.0525 H 1 LIG1 0.0624 62 H 0.0231 -0.8363 7.3070 H 1 LIG1 0.0301 63 H 0.6256 -2.4839 7.5004 H 1 LIG1 0.0301 64 H 1.5227 -1.1341 8.2108 H 1 LIG1 0.0301 65 H 6.2733 8.1276 -0.2760 H 1 LIG1 0.0625 66 H 3.0941 7.4262 -3.0774 H 1 LIG1 0.0618 67 H 4.8988 8.8876 -2.1830 H 1 LIG1 0.0618 68 H 6.5212 3.7854 0.7299 H 1 LIG1 0.1923 69 H 3.9411 1.4981 6.6423 H 1 LIG1 0.0735 70 H 4.1984 1.1270 4.1835 H 1 LIG1 0.0301 71 H 4.0011 2.8385 3.8865 H 1 LIG1 0.0301 72 H 3.5128 4.4308 5.9614 H 1 LIG1 0.0301 73 H 3.3893 3.7057 7.5474 H 1 LIG1 0.0301 74 H 6.2894 1.5261 5.4265 H 1 LIG1 0.0266 75 H 6.3959 2.2637 3.8458 H 1 LIG1 0.0266 76 H 5.6028 4.8190 7.2216 H 1 LIG1 0.0266 77 H 5.7899 3.1057 7.5147 H 1 LIG1 0.0266 78 H 7.2440 3.8031 5.6295 H 1 LIG1 0.0265 79 H 5.8710 4.4880 4.7925 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 47 1 4 1 48 1 5 2 4 ar 6 2 5 ar 7 3 6 ar 8 3 7 ar 9 4 8 ar 10 4 9 ar 11 5 10 1 12 5 11 ar 13 6 12 ar 14 6 49 1 15 7 13 ar 16 7 50 1 17 8 11 ar 18 8 14 ar 19 9 15 1 20 9 16 ar 21 10 17 1 22 12 18 ar 23 12 51 1 24 13 18 ar 25 13 52 1 26 14 19 ar 27 14 53 1 28 15 20 1 29 15 21 2 30 16 19 ar 31 16 54 1 32 17 22 1 33 17 55 1 34 17 56 1 35 18 23 1 36 19 57 1 37 20 24 1 38 22 58 1 39 22 59 1 40 22 60 1 41 23 25 ar 42 23 26 ar 43 24 27 1 44 24 28 1 45 24 46 1 46 25 29 ar 47 25 30 1 48 26 31 ar 49 26 61 1 50 27 32 1 51 28 62 1 52 28 63 1 53 28 64 1 54 29 33 ar 55 29 65 1 56 30 34 ar 57 30 35 ar 58 31 33 ar 59 31 66 1 60 32 36 1 61 32 37 2 62 33 67 1 63 34 38 ar 64 34 68 1 65 35 39 ar 66 36 40 1 67 38 39 ar 68 40 41 1 69 40 42 1 70 40 69 1 71 41 43 1 72 41 70 1 73 41 71 1 74 42 44 1 75 42 72 1 76 42 73 1 77 43 45 1 78 43 74 1 79 43 75 1 80 44 45 1 81 44 76 1 82 44 77 1 83 45 78 1 84 45 79 1 @MOLECULE Molecule-1 39 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.1596 1.3293 -0.3481 N.am 1 LIG1 -0.2829 2 C 0.1170 0.7939 -1.5805 C.2 1 LIG1 0.2340 3 C 1.1623 2.1962 0.1570 C.ar 1 LIG1 0.0576 4 C -1.1396 -0.0126 -1.9353 C.3 1 LIG1 0.0822 5 O 1.0065 0.9349 -2.4192 O.2 1 LIG1 -0.2738 6 C 0.8639 3.4328 0.6902 C.ar 1 LIG1 0.1176 7 C 2.5508 1.8348 0.2322 C.ar 1 LIG1 -0.0214 8 N -1.4872 -0.9527 -0.8532 N.3 1 LIG1 -0.3059 9 C -2.2951 0.9516 -2.2730 C.3 1 LIG1 -0.0411 10 C -0.3927 4.1786 0.8550 C.2 1 LIG1 0.3474 11 S 2.3248 4.2185 1.2389 S.2 1 LIG1 -0.0881 12 C 3.1594 0.5302 -0.1931 C.3 1 LIG1 -0.0374 13 C 3.2973 2.8473 0.7786 C.ar 1 LIG1 -0.0188 14 C -2.5356 -1.8910 -1.2310 C.3 1 LIG1 -0.0037 15 O -1.4729 3.5093 0.4125 O.3 1 LIG1 -0.4641 16 O -0.4384 5.3054 1.3528 O.2 1 LIG1 -0.2443 17 C -2.7353 -2.9085 -0.0995 C.3 1 LIG1 -0.0433 18 C -2.7562 4.1041 0.5008 C.3 1 LIG1 0.0820 19 C -3.8258 -3.9360 -0.4220 C.3 1 LIG1 -0.0641 20 H -0.6847 1.2477 0.2002 H 1 LIG1 0.1549 21 H -0.8966 -0.5894 -2.8296 H 1 LIG1 0.0554 22 H -0.6767 -1.4878 -0.5743 H 1 LIG1 0.1226 23 H -2.6844 1.4388 -1.3783 H 1 LIG1 0.0249 24 H -1.9710 1.7346 -2.9601 H 1 LIG1 0.0249 25 H -3.1224 0.4350 -2.7588 H 1 LIG1 0.0249 26 H 2.4751 -0.3034 -0.0347 H 1 LIG1 0.0278 27 H 3.4280 0.5466 -1.2492 H 1 LIG1 0.0278 28 H 4.0666 0.3119 0.3708 H 1 LIG1 0.0278 29 H 4.3629 2.8657 0.9540 H 1 LIG1 0.0697 30 H -3.4717 -1.3647 -1.4173 H 1 LIG1 0.0424 31 H -2.2579 -2.4092 -2.1501 H 1 LIG1 0.0424 32 H -1.7989 -3.4325 0.0968 H 1 LIG1 0.0275 33 H -2.9976 -2.3874 0.8223 H 1 LIG1 0.0275 34 H -3.5077 3.4243 0.0994 H 1 LIG1 0.0661 35 H -3.0136 4.3221 1.5380 H 1 LIG1 0.0661 36 H -2.7953 5.0314 -0.0721 H 1 LIG1 0.0661 37 H -3.9464 -4.6446 0.3976 H 1 LIG1 0.0230 38 H -4.7882 -3.4506 -0.5862 H 1 LIG1 0.0230 39 H -3.5788 -4.5042 -1.3193 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 20 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 15 1 21 10 16 2 22 11 13 ar 23 12 26 1 24 12 27 1 25 12 28 1 26 13 29 1 27 14 17 1 28 14 30 1 29 14 31 1 30 15 18 1 31 17 19 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 @MOLECULE Molecule-1 39 39 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 N 0.0302 1.3772 0.0447 N.am 1 LIG1 -0.2829 2 C -0.3609 0.7840 -1.0954 C.2 1 LIG1 0.2340 3 C 1.1630 2.2165 0.2028 C.ar 1 LIG1 0.0576 4 C -1.6904 0.0185 -1.0296 C.3 1 LIG1 0.0822 5 O 0.2801 0.8345 -2.1463 O.2 1 LIG1 -0.2738 6 C 1.0643 3.4995 0.6994 C.ar 1 LIG1 0.1176 7 C 2.5066 1.7814 -0.0603 C.ar 1 LIG1 -0.0214 8 N -1.6552 -1.1660 -1.9073 N.3 1 LIG1 -0.3059 9 C -2.8460 0.9674 -1.4032 C.3 1 LIG1 -0.0411 10 C -0.0744 4.3258 1.1270 C.2 1 LIG1 0.3474 11 S 2.6478 4.2324 0.7879 S.2 1 LIG1 -0.0881 12 C 2.9285 0.4200 -0.5315 C.3 1 LIG1 -0.0374 13 C 3.4100 2.7813 0.1947 C.ar 1 LIG1 -0.0188 14 C -2.6883 -2.1582 -1.6323 C.3 1 LIG1 -0.0037 15 O -1.2595 3.6969 1.0217 O.3 1 LIG1 -0.4641 16 O 0.0573 5.4798 1.5398 O.2 1 LIG1 -0.2443 17 C -2.3149 -3.0482 -0.4338 C.3 1 LIG1 -0.0433 18 C -2.4508 4.3707 1.3897 C.3 1 LIG1 0.0820 19 C -3.3295 -4.1742 -0.2075 C.3 1 LIG1 -0.0641 20 H -0.6355 1.3780 0.8037 H 1 LIG1 0.1549 21 H -1.8210 -0.3048 0.0034 H 1 LIG1 0.0554 22 H -0.7509 -1.6160 -1.8833 H 1 LIG1 0.1226 23 H -3.8200 0.5168 -1.2168 H 1 LIG1 0.0249 24 H -2.8098 1.8871 -0.8177 H 1 LIG1 0.0249 25 H -2.8056 1.2467 -2.4569 H 1 LIG1 0.0249 26 H 2.2793 -0.3614 -0.1365 H 1 LIG1 0.0278 27 H 2.9059 0.3554 -1.6192 H 1 LIG1 0.0278 28 H 3.9441 0.1854 -0.2118 H 1 LIG1 0.0278 29 H 4.4839 2.7494 0.0839 H 1 LIG1 0.0697 30 H -3.6652 -1.6969 -1.4922 H 1 LIG1 0.0424 31 H -2.7730 -2.7849 -2.5206 H 1 LIG1 0.0424 32 H -1.3285 -3.4857 -0.5930 H 1 LIG1 0.0275 33 H -2.2455 -2.4548 0.4776 H 1 LIG1 0.0275 34 H -3.3082 3.7151 1.2382 H 1 LIG1 0.0661 35 H -2.4251 4.6608 2.4407 H 1 LIG1 0.0661 36 H -2.5949 5.2653 0.7827 H 1 LIG1 0.0661 37 H -3.0422 -4.7907 0.6445 H 1 LIG1 0.0230 38 H -4.3238 -3.7737 -0.0081 H 1 LIG1 0.0230 39 H -3.3981 -4.8245 -1.0801 H 1 LIG1 0.0230 @BOND 1 1 2 am 2 1 3 1 3 1 20 1 4 2 4 1 5 2 5 2 6 3 6 ar 7 3 7 ar 8 4 8 1 9 4 9 1 10 4 21 1 11 6 10 1 12 6 11 ar 13 7 12 1 14 7 13 ar 15 8 14 1 16 8 22 1 17 9 23 1 18 9 24 1 19 9 25 1 20 10 15 1 21 10 16 2 22 11 13 ar 23 12 26 1 24 12 27 1 25 12 28 1 26 13 29 1 27 14 17 1 28 14 30 1 29 14 31 1 30 15 18 1 31 17 19 1 32 17 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 @MOLECULE TENOFOVIR DISOPROXIL 65 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4919 0.4272 -1.5611 C.3 1 LIG1 0.0521 2 C 1.5583 -0.2499 -2.4442 C.3 1 LIG1 0.0746 3 N -0.8567 -0.0541 -1.8238 N.ar 1 LIG1 -0.3124 4 O 1.3281 -1.6540 -2.4313 O.3 1 LIG1 -0.3630 5 C 2.9806 0.0702 -1.9561 C.3 1 LIG1 -0.0370 6 C -1.8192 -0.4224 -0.8986 C.ar 1 LIG1 0.1654 7 C -1.4672 -0.1934 -3.0522 C.ar 1 LIG1 0.0984 8 C 1.9474 -2.3570 -3.4980 C.3 1 LIG1 0.1493 9 C -2.9551 -0.7986 -1.6667 C.ar 1 LIG1 0.1472 10 N -1.7296 -0.4361 0.4632 N.ar 1 LIG1 -0.2160 11 N -2.6958 -0.6327 -3.0198 N.ar 1 LIG1 -0.2306 12 P 1.2050 -4.0472 -3.4121 P.3 1 LIG1 0.3635 13 C -4.0770 -1.2422 -0.9224 C.ar 1 LIG1 0.1472 14 C -2.8626 -0.8678 1.0236 C.ar 1 LIG1 0.1205 15 O 1.3632 -4.4616 -1.8514 O.3 1 LIG1 -0.2682 16 O -0.3849 -3.7439 -3.5240 O.3 1 LIG1 -0.2682 17 O 1.7607 -5.0096 -4.4046 O.2 1 LIG1 -0.2559 18 N -5.2197 -1.6469 -1.4911 N.pl3 1 LIG1 -0.3413 19 N -3.9921 -1.2639 0.4280 N.ar 1 LIG1 -0.2188 20 C 2.6365 -4.7603 -1.3135 C.3 1 LIG1 0.2057 21 C -1.0286 -3.7823 -4.7820 C.3 1 LIG1 0.2057 22 O 2.5714 -5.6186 -0.1786 O.3 1 LIG1 -0.4064 23 O -2.3773 -3.3272 -4.7360 O.3 1 LIG1 -0.4064 24 C 1.9675 -5.2706 0.9882 C.2 1 LIG1 0.5124 25 C -3.3451 -3.9250 -3.9900 C.2 1 LIG1 0.5124 26 O 1.4959 -4.0047 0.9065 O.3 1 LIG1 -0.4310 27 O 1.8624 -6.0201 1.9586 O.2 1 LIG1 -0.2028 28 O -2.8292 -4.9839 -3.3223 O.3 1 LIG1 -0.4310 29 O -4.5075 -3.5257 -3.9270 O.2 1 LIG1 -0.2028 30 C 0.7099 -3.4490 1.9509 C.3 1 LIG1 0.1009 31 C -3.5842 -5.6660 -2.3307 C.3 1 LIG1 0.1009 32 C 1.0472 -1.9575 2.0432 C.3 1 LIG1 -0.0279 33 C -0.7737 -3.6949 1.6397 C.3 1 LIG1 -0.0279 34 C -3.3175 -7.1681 -2.4824 C.3 1 LIG1 -0.0279 35 C -3.1660 -5.1384 -0.9506 C.3 1 LIG1 -0.0279 36 H 0.7221 0.2551 -0.5101 H 1 LIG1 0.0518 37 H 0.5058 1.5078 -1.7069 H 1 LIG1 0.0518 38 H 1.4382 0.1266 -3.4614 H 1 LIG1 0.0611 39 H 3.1570 -0.3427 -0.9623 H 1 LIG1 0.0255 40 H 3.7387 -0.3354 -2.6253 H 1 LIG1 0.0255 41 H 3.1402 1.1474 -1.9025 H 1 LIG1 0.0255 42 H -0.9699 0.0361 -3.9832 H 1 LIG1 0.1029 43 H 1.7176 -1.9158 -4.4685 H 1 LIG1 0.0687 44 H 3.0286 -2.4166 -3.3757 H 1 LIG1 0.0687 45 H -2.8633 -0.9097 2.1029 H 1 LIG1 0.1048 46 H -5.9963 -1.9327 -0.9133 H 1 LIG1 0.1438 47 H -5.2812 -1.7113 -2.4980 H 1 LIG1 0.1438 48 H 3.2428 -5.2525 -2.0744 H 1 LIG1 0.1023 49 H 3.1487 -3.8330 -1.0533 H 1 LIG1 0.1023 50 H -0.4782 -3.1511 -5.4800 H 1 LIG1 0.1023 51 H -0.9960 -4.7982 -5.1781 H 1 LIG1 0.1023 52 H 0.9584 -3.9115 2.9073 H 1 LIG1 0.0729 53 H -4.6527 -5.4956 -2.4701 H 1 LIG1 0.0729 54 H 0.4510 -1.4651 2.8116 H 1 LIG1 0.0265 55 H 2.0985 -1.8091 2.2905 H 1 LIG1 0.0265 56 H 0.8553 -1.4551 1.0961 H 1 LIG1 0.0265 57 H -1.4140 -3.2481 2.4003 H 1 LIG1 0.0265 58 H -1.0501 -3.2690 0.6745 H 1 LIG1 0.0265 59 H -0.9968 -4.7615 1.6065 H 1 LIG1 0.0265 60 H -3.8750 -7.7414 -1.7415 H 1 LIG1 0.0265 61 H -3.6195 -7.5198 -3.4692 H 1 LIG1 0.0265 62 H -2.2588 -7.3972 -2.3559 H 1 LIG1 0.0265 63 H -3.7138 -5.6424 -0.1543 H 1 LIG1 0.0265 64 H -2.1008 -5.2934 -0.7754 H 1 LIG1 0.0265 65 H -3.3632 -4.0703 -0.8617 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 36 1 4 1 37 1 5 2 4 1 6 2 5 1 7 2 38 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 5 39 1 12 5 40 1 13 5 41 1 14 6 9 ar 15 6 10 ar 16 7 11 ar 17 7 42 1 18 8 12 1 19 8 43 1 20 8 44 1 21 9 11 ar 22 9 13 ar 23 10 14 ar 24 12 15 1 25 12 16 1 26 12 17 2 27 13 18 1 28 13 19 ar 29 14 19 ar 30 14 45 1 31 15 20 1 32 16 21 1 33 18 46 1 34 18 47 1 35 20 22 1 36 20 48 1 37 20 49 1 38 21 23 1 39 21 50 1 40 21 51 1 41 22 24 1 42 23 25 1 43 24 26 1 44 24 27 2 45 25 28 1 46 25 29 2 47 26 30 1 48 28 31 1 49 30 32 1 50 30 33 1 51 30 52 1 52 31 34 1 53 31 35 1 54 31 53 1 55 32 54 1 56 32 55 1 57 32 56 1 58 33 57 1 59 33 58 1 60 33 59 1 61 34 60 1 62 34 61 1 63 34 62 1 64 35 63 1 65 35 64 1 66 35 65 1 @MOLECULE TENOFOVIR DISOPROXIL 65 66 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1696 0.8150 -0.9422 C.3 1 LIG1 0.0521 2 C 1.0730 -0.3902 -0.6343 C.3 1 LIG1 0.0746 3 N -1.1308 0.4038 -1.4438 N.ar 1 LIG1 -0.3124 4 O 1.1891 -1.1464 -1.8315 O.3 1 LIG1 -0.3630 5 C 2.4599 0.0483 -0.1382 C.3 1 LIG1 -0.0370 6 C -2.2809 0.1556 -0.7169 C.ar 1 LIG1 0.1654 7 C -1.4743 0.1708 -2.7578 C.ar 1 LIG1 0.0984 8 C 1.6138 -2.4847 -1.6436 C.3 1 LIG1 0.1493 9 C -3.2646 -0.1975 -1.6813 C.ar 1 LIG1 0.1472 10 N -2.4646 0.2306 0.6333 N.ar 1 LIG1 -0.2160 11 N -2.7163 -0.1797 -2.9568 N.ar 1 LIG1 -0.2306 12 P 1.2767 -3.2784 -3.2741 P.3 1 LIG1 0.3635 13 C -4.5525 -0.4834 -1.1625 C.ar 1 LIG1 0.1472 14 C -3.7228 -0.0677 0.9699 C.ar 1 LIG1 0.1205 15 O 1.1098 -4.8416 -2.8671 O.3 1 LIG1 -0.2682 16 O -0.2480 -2.8133 -3.5829 O.3 1 LIG1 -0.2682 17 O 2.2820 -2.9770 -4.3315 O.2 1 LIG1 -0.2559 18 N -5.5911 -0.8312 -1.9325 N.pl3 1 LIG1 -0.3413 19 N -4.7439 -0.4070 0.1754 N.ar 1 LIG1 -0.2188 20 C 2.2598 -5.6494 -2.7206 C.3 1 LIG1 0.2057 21 C -1.0453 -3.5307 -4.5035 C.3 1 LIG1 0.2057 22 O 2.0279 -6.8012 -1.9174 O.3 1 LIG1 -0.4064 23 O -2.4397 -3.3227 -4.3023 O.3 1 LIG1 -0.4064 24 C 1.9938 -6.7710 -0.5582 C.2 1 LIG1 0.5124 25 C -3.0949 -3.7442 -3.1866 C.2 1 LIG1 0.5124 26 O 2.1824 -5.5042 -0.1115 O.3 1 LIG1 -0.4310 27 O 1.8102 -7.7634 0.1456 O.2 1 LIG1 -0.2028 28 O -2.2213 -4.3247 -2.3304 O.3 1 LIG1 -0.4310 29 O -4.3010 -3.5938 -2.9965 O.2 1 LIG1 -0.2028 30 C 2.2440 -5.2291 1.2835 C.3 1 LIG1 0.1009 31 C -2.6367 -4.7908 -1.0556 C.3 1 LIG1 0.1009 32 C 3.2187 -4.0649 1.4960 C.3 1 LIG1 -0.0279 33 C 0.8404 -4.9080 1.8176 C.3 1 LIG1 -0.0279 34 C -1.7621 -5.9990 -0.7073 C.3 1 LIG1 -0.0279 35 C -2.4902 -3.6575 -0.0302 C.3 1 LIG1 -0.0279 36 H 0.0246 1.4231 -0.0482 H 1 LIG1 0.0518 37 H 0.6368 1.4616 -1.6863 H 1 LIG1 0.0518 38 H 0.5848 -0.9894 0.1369 H 1 LIG1 0.0611 39 H 2.9869 0.6222 -0.9008 H 1 LIG1 0.0255 40 H 2.3755 0.6737 0.7508 H 1 LIG1 0.0255 41 H 3.0825 -0.8060 0.1254 H 1 LIG1 0.0255 42 H -0.7676 0.2682 -3.5694 H 1 LIG1 0.1029 43 H 2.6729 -2.5549 -1.3971 H 1 LIG1 0.0687 44 H 1.0261 -2.9915 -0.8777 H 1 LIG1 0.0687 45 H -3.9457 -0.0291 2.0261 H 1 LIG1 0.1048 46 H -6.4878 -1.0239 -1.5112 H 1 LIG1 0.1438 47 H -5.4590 -0.9454 -2.9274 H 1 LIG1 0.1438 48 H 2.5597 -5.9873 -3.7126 H 1 LIG1 0.1023 49 H 3.0957 -5.0652 -2.3320 H 1 LIG1 0.1023 50 H -0.7894 -3.2004 -5.5103 H 1 LIG1 0.1023 51 H -0.8223 -4.5975 -4.4573 H 1 LIG1 0.1023 52 H 2.6389 -6.0952 1.8171 H 1 LIG1 0.0729 53 H -3.6767 -5.1190 -1.0896 H 1 LIG1 0.0729 54 H 3.3341 -3.8409 2.5567 H 1 LIG1 0.0265 55 H 4.2057 -4.3034 1.0991 H 1 LIG1 0.0265 56 H 2.8692 -3.1586 1.0022 H 1 LIG1 0.0265 57 H 0.8713 -4.6791 2.8829 H 1 LIG1 0.0265 58 H 0.4087 -4.0486 1.3050 H 1 LIG1 0.0265 59 H 0.1647 -5.7528 1.6843 H 1 LIG1 0.0265 60 H -2.0214 -6.4062 0.2701 H 1 LIG1 0.0265 61 H -1.8819 -6.7951 -1.4423 H 1 LIG1 0.0265 62 H -0.7091 -5.7212 -0.6878 H 1 LIG1 0.0265 63 H -2.7307 -4.0019 0.9756 H 1 LIG1 0.0265 64 H -1.4749 -3.2605 -0.0178 H 1 LIG1 0.0265 65 H -3.1635 -2.8348 -0.2636 H 1 LIG1 0.0265 @BOND 1 1 2 1 2 1 3 1 3 1 36 1 4 1 37 1 5 2 4 1 6 2 5 1 7 2 38 1 8 3 6 ar 9 3 7 ar 10 4 8 1 11 5 39 1 12 5 40 1 13 5 41 1 14 6 9 ar 15 6 10 ar 16 7 11 ar 17 7 42 1 18 8 12 1 19 8 43 1 20 8 44 1 21 9 11 ar 22 9 13 ar 23 10 14 ar 24 12 15 1 25 12 16 1 26 12 17 2 27 13 18 1 28 13 19 ar 29 14 19 ar 30 14 45 1 31 15 20 1 32 16 21 1 33 18 46 1 34 18 47 1 35 20 22 1 36 20 48 1 37 20 49 1 38 21 23 1 39 21 50 1 40 21 51 1 41 22 24 1 42 23 25 1 43 24 26 1 44 24 27 2 45 25 28 1 46 25 29 2 47 26 30 1 48 28 31 1 49 30 32 1 50 30 33 1 51 30 52 1 52 31 34 1 53 31 35 1 54 31 53 1 55 32 54 1 56 32 55 1 57 32 56 1 58 33 57 1 59 33 58 1 60 33 59 1 61 34 60 1 62 34 61 1 63 34 62 1 64 35 63 1 65 35 64 1 66 35 65 1 @MOLECULE ROTIGOTINE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -1.2791 1.8465 0.7459 O.3 1 LIG1 -0.5065 2 C -0.0648 1.2705 0.9908 C.ar 1 LIG1 0.1203 3 C 0.0413 0.1313 1.8242 C.ar 1 LIG1 -0.0027 4 C 1.0861 1.8244 0.3969 C.ar 1 LIG1 -0.0199 5 C 1.3123 -0.4559 2.0467 C.ar 1 LIG1 -0.0393 6 C -1.2098 -0.4641 2.4553 C.3 1 LIG1 -0.0225 7 C 2.3470 1.2456 0.6267 C.ar 1 LIG1 -0.0580 8 C 1.4844 -1.6830 2.9326 C.3 1 LIG1 -0.0116 9 C 2.4580 0.1095 1.4485 C.ar 1 LIG1 -0.0580 10 C -0.9181 -1.4388 3.6022 C.3 1 LIG1 -0.0329 11 C 0.1760 -2.4612 3.2195 C.3 1 LIG1 0.0147 12 N 0.3193 -3.4940 4.2684 N.3 1 LIG1 -0.2988 13 C -0.8922 -4.3240 4.3458 C.3 1 LIG1 0.0036 14 C 1.5004 -4.3555 4.1093 C.3 1 LIG1 -0.0011 15 C -1.5215 -4.2052 5.7432 C.3 1 LIG1 -0.0086 16 C 1.7633 -5.2444 5.3417 C.3 1 LIG1 -0.0430 17 C -2.7691 -5.0111 5.8850 C.ar 1 LIG1 -0.0090 18 C 3.0744 -6.0280 5.2195 C.3 1 LIG1 -0.0641 19 C -2.9257 -6.2081 6.5363 C.ar 1 LIG1 -0.0515 20 S -4.2728 -4.4775 5.1763 S.2 1 LIG1 -0.1016 21 C -4.2591 -6.7095 6.4738 C.ar 1 LIG1 -0.0545 22 C -5.1027 -5.8880 5.7744 C.ar 1 LIG1 -0.0241 23 H -1.2258 2.5980 0.1759 H 1 LIG1 0.2921 24 H 1.0067 2.6946 -0.2381 H 1 LIG1 0.0654 25 H -1.8557 0.3348 2.8210 H 1 LIG1 0.0315 26 H -1.7641 -0.9802 1.6706 H 1 LIG1 0.0315 27 H 3.2288 1.6719 0.1715 H 1 LIG1 0.0619 28 H 2.2066 -2.3301 2.4344 H 1 LIG1 0.0328 29 H 1.9370 -1.3530 3.8688 H 1 LIG1 0.0328 30 H 3.4304 -0.3291 1.6198 H 1 LIG1 0.0620 31 H -0.5869 -0.8777 4.4773 H 1 LIG1 0.0284 32 H -1.8583 -1.9084 3.8871 H 1 LIG1 0.0284 33 H -0.1209 -2.9577 2.2938 H 1 LIG1 0.0466 34 H -1.6238 -4.0377 3.5897 H 1 LIG1 0.0430 35 H -0.6772 -5.3702 4.1251 H 1 LIG1 0.0430 36 H 1.4077 -4.9591 3.2051 H 1 LIG1 0.0426 37 H 2.3955 -3.7486 3.9926 H 1 LIG1 0.0426 38 H -0.8033 -4.5169 6.5019 H 1 LIG1 0.0331 39 H -1.7464 -3.1607 5.9606 H 1 LIG1 0.0331 40 H 1.8037 -4.6227 6.2370 H 1 LIG1 0.0275 41 H 0.9526 -5.9559 5.4958 H 1 LIG1 0.0275 42 H 3.2413 -6.6457 6.1021 H 1 LIG1 0.0230 43 H 3.0593 -6.6864 4.3505 H 1 LIG1 0.0230 44 H 3.9276 -5.3567 5.1178 H 1 LIG1 0.0230 45 H -2.1365 -6.7369 7.0501 H 1 LIG1 0.0626 46 H -4.5480 -7.6414 6.9370 H 1 LIG1 0.0623 47 H -6.1553 -6.0237 5.5743 H 1 LIG1 0.0693 @BOND 1 1 2 1 2 1 23 1 3 2 3 ar 4 2 4 ar 5 3 5 ar 6 3 6 1 7 4 7 ar 8 4 24 1 9 5 8 1 10 5 9 ar 11 6 10 1 12 6 25 1 13 6 26 1 14 7 9 ar 15 7 27 1 16 8 11 1 17 8 28 1 18 8 29 1 19 9 30 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 12 13 1 26 12 14 1 27 13 15 1 28 13 34 1 29 13 35 1 30 14 16 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 18 1 37 16 40 1 38 16 41 1 39 17 19 ar 40 17 20 ar 41 18 42 1 42 18 43 1 43 18 44 1 44 19 21 ar 45 19 45 1 46 20 22 ar 47 21 22 ar 48 21 46 1 49 22 47 1 @MOLECULE ROTIGOTINE 47 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 O -0.6040 0.8090 -0.4687 O.3 1 LIG1 -0.5065 2 C 0.0677 0.8985 0.7175 C.ar 1 LIG1 0.1203 3 C 0.1922 -0.2282 1.5656 C.ar 1 LIG1 -0.0027 4 C 0.6327 2.1341 1.0896 C.ar 1 LIG1 -0.0199 5 C 0.8816 -0.0975 2.8006 C.ar 1 LIG1 -0.0393 6 C -0.4388 -1.5558 1.1518 C.3 1 LIG1 -0.0225 7 C 1.3212 2.2572 2.3095 C.ar 1 LIG1 -0.0580 8 C 1.0506 -1.2738 3.7527 C.3 1 LIG1 -0.0116 9 C 1.4441 1.1447 3.1610 C.ar 1 LIG1 -0.0580 10 C 0.0614 -2.7616 1.9574 C.3 1 LIG1 -0.0329 11 C 0.0836 -2.4367 3.4638 C.3 1 LIG1 0.0147 12 N 0.3644 -3.5846 4.3437 N.3 1 LIG1 -0.2988 13 C -0.8214 -4.4254 4.5378 C.3 1 LIG1 0.0036 14 C 1.5166 -4.3843 3.9165 C.3 1 LIG1 -0.0011 15 C -1.7585 -3.8366 5.6070 C.3 1 LIG1 -0.0086 16 C 2.1739 -5.1020 5.1090 C.3 1 LIG1 -0.0430 17 C -2.9542 -4.6939 5.8583 C.ar 1 LIG1 -0.0090 18 C 3.4281 -5.8789 4.6955 C.3 1 LIG1 -0.0641 19 C -3.1885 -5.5142 6.9325 C.ar 1 LIG1 -0.0515 20 S -4.2781 -4.7511 4.7215 S.2 1 LIG1 -0.1016 21 C -4.4372 -6.1979 6.8537 C.ar 1 LIG1 -0.0545 22 C -5.1399 -5.8904 5.7190 C.ar 1 LIG1 -0.0241 23 H -0.6234 1.6234 -0.9471 H 1 LIG1 0.2921 24 H 0.5387 2.9932 0.4417 H 1 LIG1 0.0654 25 H -1.5181 -1.4599 1.2753 H 1 LIG1 0.0315 26 H -0.2613 -1.7363 0.0910 H 1 LIG1 0.0315 27 H 1.7541 3.2053 2.5928 H 1 LIG1 0.0619 28 H 2.0889 -1.5955 3.6785 H 1 LIG1 0.0328 29 H 0.9078 -0.9278 4.7774 H 1 LIG1 0.0328 30 H 1.9749 1.2471 4.0963 H 1 LIG1 0.0620 31 H -0.5639 -3.6266 1.7378 H 1 LIG1 0.0284 32 H 1.0667 -3.0121 1.6169 H 1 LIG1 0.0284 33 H -0.9078 -2.0611 3.7147 H 1 LIG1 0.0466 34 H -1.3495 -4.5735 3.5960 H 1 LIG1 0.0430 35 H -0.5296 -5.4200 4.8729 H 1 LIG1 0.0430 36 H 1.2193 -5.0963 3.1449 H 1 LIG1 0.0426 37 H 2.2736 -3.7430 3.4669 H 1 LIG1 0.0426 38 H -1.2054 -3.7067 6.5382 H 1 LIG1 0.0331 39 H -2.0998 -2.8421 5.3225 H 1 LIG1 0.0331 40 H 2.4444 -4.3685 5.8696 H 1 LIG1 0.0275 41 H 1.4773 -5.7921 5.5838 H 1 LIG1 0.0275 42 H 3.8805 -6.3726 5.5558 H 1 LIG1 0.0230 43 H 3.1901 -6.6462 3.9584 H 1 LIG1 0.0230 44 H 4.1769 -5.2161 4.2609 H 1 LIG1 0.0230 45 H -2.5126 -5.6468 7.7645 H 1 LIG1 0.0626 46 H -4.7710 -6.8813 7.6206 H 1 LIG1 0.0623 47 H -6.1057 -6.2611 5.4089 H 1 LIG1 0.0693 @BOND 1 1 2 1 2 1 23 1 3 2 3 ar 4 2 4 ar 5 3 5 ar 6 3 6 1 7 4 7 ar 8 4 24 1 9 5 8 1 10 5 9 ar 11 6 10 1 12 6 25 1 13 6 26 1 14 7 9 ar 15 7 27 1 16 8 11 1 17 8 28 1 18 8 29 1 19 9 30 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 12 13 1 26 12 14 1 27 13 15 1 28 13 34 1 29 13 35 1 30 14 16 1 31 14 36 1 32 14 37 1 33 15 17 1 34 15 38 1 35 15 39 1 36 16 18 1 37 16 40 1 38 16 41 1 39 17 19 ar 40 17 20 ar 41 18 42 1 42 18 43 1 43 18 44 1 44 19 21 ar 45 19 45 1 46 20 22 ar 47 21 22 ar 48 21 46 1 49 22 47 1 @MOLECULE DESVENLAFAXINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1442 1.3264 -0.1012 C.3 1 LIG1 0.0257 2 C 0.2869 -0.1519 -0.5805 C.3 1 LIG1 0.0078 3 C 1.5200 2.0324 0.1567 C.3 1 LIG1 0.0740 4 C -0.8189 2.1612 -0.9492 C.ar 1 LIG1 -0.0401 5 N -0.8794 -1.0335 -0.4487 N.3 1 LIG1 -0.3077 6 O 2.0549 1.4262 1.3216 O.3 1 LIG1 -0.3879 7 C 2.5477 1.8341 -0.9904 C.3 1 LIG1 -0.0234 8 C 1.3688 3.5464 0.4722 C.3 1 LIG1 -0.0234 9 C -0.6738 2.2349 -2.3531 C.ar 1 LIG1 -0.0547 10 C -1.8712 2.8720 -0.3288 C.ar 1 LIG1 -0.0547 11 C -1.3744 -1.1556 0.9158 C.3 1 LIG1 -0.0130 12 C -1.9658 -0.7579 -1.3782 C.3 1 LIG1 -0.0130 13 C 3.8843 2.5585 -0.7411 C.3 1 LIG1 -0.0504 14 C 2.7131 4.2527 0.7252 C.3 1 LIG1 -0.0504 15 C -1.5651 3.0069 -3.1227 C.ar 1 LIG1 -0.0199 16 C -2.7623 3.6446 -1.0982 C.ar 1 LIG1 -0.0199 17 C 3.6734 4.0512 -0.4544 C.3 1 LIG1 -0.0529 18 C -2.6097 3.7127 -2.4964 C.ar 1 LIG1 0.1169 19 O -3.4716 4.4596 -3.2452 O.3 1 LIG1 -0.5068 20 H -0.3255 1.2888 0.8816 H 1 LIG1 0.0389 21 H 0.6289 -0.1846 -1.6149 H 1 LIG1 0.0433 22 H 1.0793 -0.6258 -0.0004 H 1 LIG1 0.0433 23 H 2.8834 1.8370 1.5158 H 1 LIG1 0.2102 24 H 2.7515 0.7757 -1.1531 H 1 LIG1 0.0293 25 H 2.1292 2.2099 -1.9231 H 1 LIG1 0.0293 26 H 0.8879 4.0566 -0.3627 H 1 LIG1 0.0293 27 H 0.7129 3.6882 1.3322 H 1 LIG1 0.0293 28 H 0.1161 1.6948 -2.8520 H 1 LIG1 0.0622 29 H -1.9997 2.8303 0.7428 H 1 LIG1 0.0622 30 H -2.0990 -1.9678 0.9819 H 1 LIG1 0.0391 31 H -0.5587 -1.3811 1.6035 H 1 LIG1 0.0391 32 H -1.8676 -0.2424 1.2494 H 1 LIG1 0.0391 33 H -2.6865 -1.5761 -1.3641 H 1 LIG1 0.0391 34 H -2.5005 0.1553 -1.1200 H 1 LIG1 0.0391 35 H -1.5892 -0.6661 -2.3973 H 1 LIG1 0.0391 36 H 4.4084 2.0951 0.0954 H 1 LIG1 0.0266 37 H 4.5339 2.4391 -1.6087 H 1 LIG1 0.0266 38 H 2.5442 5.3181 0.8842 H 1 LIG1 0.0266 39 H 3.1692 3.8774 1.6419 H 1 LIG1 0.0266 40 H -1.4463 3.0548 -4.1953 H 1 LIG1 0.0654 41 H -3.5614 4.1831 -0.6101 H 1 LIG1 0.0654 42 H 4.6303 4.5291 -0.2423 H 1 LIG1 0.0265 43 H 3.2720 4.5419 -1.3422 H 1 LIG1 0.0265 44 H -4.1347 4.8917 -2.7291 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 5 1 6 2 21 1 7 2 22 1 8 3 6 1 9 3 7 1 10 3 8 1 11 4 9 ar 12 4 10 ar 13 5 11 1 14 5 12 1 15 6 23 1 16 7 13 1 17 7 24 1 18 7 25 1 19 8 14 1 20 8 26 1 21 8 27 1 22 9 15 ar 23 9 28 1 24 10 16 ar 25 10 29 1 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 14 39 1 38 15 18 ar 39 15 40 1 40 16 18 ar 41 16 41 1 42 17 42 1 43 17 43 1 44 18 19 1 45 19 44 1 @MOLECULE DESVENLAFAXINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4597 1.1519 -0.8193 C.3 1 LIG1 0.0257 2 C -0.1586 0.7733 0.5584 C.3 1 LIG1 0.0078 3 C 1.8079 1.9451 -0.7087 C.3 1 LIG1 0.0740 4 C -0.5621 1.8448 -1.7328 C.ar 1 LIG1 -0.0401 5 N -1.4139 0.0241 0.4584 N.3 1 LIG1 -0.3077 6 O 2.3767 1.9304 -2.0076 O.3 1 LIG1 -0.3879 7 C 1.6385 3.4289 -0.2852 C.3 1 LIG1 -0.0234 8 C 2.8378 1.2385 0.2140 C.3 1 LIG1 -0.0234 9 C -0.6398 1.4719 -3.0930 C.ar 1 LIG1 -0.0547 10 C -1.4403 2.8416 -1.2455 C.ar 1 LIG1 -0.0547 11 C -1.1968 -1.3327 -0.0312 C.3 1 LIG1 -0.0130 12 C -2.0318 -0.0523 1.7753 C.3 1 LIG1 -0.0130 13 C 2.9770 4.1772 -0.1346 C.3 1 LIG1 -0.0504 14 C 4.1712 1.9987 0.3324 C.3 1 LIG1 -0.0504 15 C -1.5724 2.0844 -3.9521 C.ar 1 LIG1 -0.0199 16 C -2.3735 3.4546 -2.1036 C.ar 1 LIG1 -0.0199 17 C 3.9409 3.4402 0.8048 C.3 1 LIG1 -0.0529 18 C -2.4404 3.0764 -3.4583 C.ar 1 LIG1 0.1169 19 O -3.3434 3.6685 -4.2923 O.3 1 LIG1 -0.5068 20 H 0.7145 0.2080 -1.3024 H 1 LIG1 0.0389 21 H 0.5392 0.1821 1.1507 H 1 LIG1 0.0433 22 H -0.3417 1.6864 1.1251 H 1 LIG1 0.0433 23 H 3.1941 2.4035 -1.9790 H 1 LIG1 0.2102 24 H 1.0257 3.9699 -1.0059 H 1 LIG1 0.0293 25 H 1.1055 3.4754 0.6648 H 1 LIG1 0.0293 26 H 2.4372 1.1497 1.2230 H 1 LIG1 0.0293 27 H 3.0223 0.2206 -0.1326 H 1 LIG1 0.0293 28 H 0.0217 0.7133 -3.4850 H 1 LIG1 0.0622 29 H -1.4036 3.1463 -0.2106 H 1 LIG1 0.0622 30 H -2.1363 -1.8865 -0.0453 H 1 LIG1 0.0391 31 H -0.8150 -1.3301 -1.0515 H 1 LIG1 0.0391 32 H -0.4920 -1.8767 0.5992 H 1 LIG1 0.0391 33 H -2.9793 -0.5899 1.7244 H 1 LIG1 0.0391 34 H -1.3858 -0.5648 2.4899 H 1 LIG1 0.0391 35 H -2.2423 0.9464 2.1597 H 1 LIG1 0.0391 36 H 3.4439 4.3001 -1.1125 H 1 LIG1 0.0266 37 H 2.7942 5.1842 0.2416 H 1 LIG1 0.0266 38 H 4.8275 1.4825 1.0336 H 1 LIG1 0.0266 39 H 4.6923 2.0006 -0.6256 H 1 LIG1 0.0266 40 H -1.6199 1.7911 -4.9906 H 1 LIG1 0.0654 41 H -3.0361 4.2147 -1.7165 H 1 LIG1 0.0654 42 H 4.8914 3.9722 0.8555 H 1 LIG1 0.0265 43 H 3.5344 3.4349 1.8170 H 1 LIG1 0.0265 44 H -3.8774 4.3175 -3.8609 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 5 1 6 2 21 1 7 2 22 1 8 3 6 1 9 3 7 1 10 3 8 1 11 4 9 ar 12 4 10 ar 13 5 11 1 14 5 12 1 15 6 23 1 16 7 13 1 17 7 24 1 18 7 25 1 19 8 14 1 20 8 26 1 21 8 27 1 22 9 15 ar 23 9 28 1 24 10 16 ar 25 10 29 1 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 14 39 1 38 15 18 ar 39 15 40 1 40 16 18 ar 41 16 41 1 42 17 42 1 43 17 43 1 44 18 19 1 45 19 44 1 @MOLECULE DESVENLAFAXINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2337 2.0742 0.3700 C.3 1 LIG1 0.0257 2 C 0.6416 0.6011 0.0745 C.3 1 LIG1 0.0078 3 C 1.0509 3.1313 -0.4507 C.3 1 LIG1 0.0740 4 C 0.2236 2.3727 1.8765 C.ar 1 LIG1 -0.0401 5 N -0.1265 -0.3897 0.8332 N.3 1 LIG1 -0.3077 6 O 0.3577 4.3597 -0.3037 O.3 1 LIG1 -0.3879 7 C 2.5020 3.3454 0.0572 C.3 1 LIG1 -0.0234 8 C 1.0553 2.8257 -1.9732 C.3 1 LIG1 -0.0234 9 C -0.8477 3.1088 2.4294 C.ar 1 LIG1 -0.0547 10 C 1.2550 1.9185 2.7321 C.ar 1 LIG1 -0.0547 11 C -1.5059 -0.4778 0.3670 C.3 1 LIG1 -0.0130 12 C 0.4977 -1.6972 0.6819 C.3 1 LIG1 -0.0130 13 C 3.3036 4.3510 -0.7918 C.3 1 LIG1 -0.0504 14 C 1.8484 3.8552 -2.7985 C.3 1 LIG1 -0.0504 15 C -0.8875 3.3906 3.8085 C.ar 1 LIG1 -0.0199 16 C 1.2162 2.1994 4.1114 C.ar 1 LIG1 -0.0199 17 C 3.2873 3.9818 -2.2811 C.3 1 LIG1 -0.0529 18 C 0.1444 2.9361 4.6510 C.ar 1 LIG1 0.1169 19 O 0.1038 3.2101 5.9871 O.3 1 LIG1 -0.5068 20 H -0.7975 2.1731 0.0295 H 1 LIG1 0.0389 21 H 0.5332 0.3706 -0.9849 H 1 LIG1 0.0433 22 H 1.6991 0.4750 0.3072 H 1 LIG1 0.0433 23 H 0.8252 5.0239 -0.7864 H 1 LIG1 0.2102 24 H 2.5036 3.6946 1.0895 H 1 LIG1 0.0293 25 H 3.0299 2.3915 0.0566 H 1 LIG1 0.0293 26 H 1.5138 1.8553 -2.1588 H 1 LIG1 0.0293 27 H 0.0336 2.7584 -2.3498 H 1 LIG1 0.0293 28 H -1.6450 3.4649 1.7936 H 1 LIG1 0.0622 29 H 2.0859 1.3535 2.3373 H 1 LIG1 0.0622 30 H -2.0412 -1.2582 0.9091 H 1 LIG1 0.0391 31 H -2.0434 0.4539 0.5397 H 1 LIG1 0.0391 32 H -1.5534 -0.7110 -0.6976 H 1 LIG1 0.0391 33 H -0.0453 -2.4505 1.2539 H 1 LIG1 0.0391 34 H 0.5187 -2.0106 -0.3630 H 1 LIG1 0.0391 35 H 1.5226 -1.6792 1.0543 H 1 LIG1 0.0391 36 H 2.8954 5.3537 -0.6604 H 1 LIG1 0.0266 37 H 4.3328 4.3945 -0.4345 H 1 LIG1 0.0266 38 H 1.8597 3.5556 -3.8468 H 1 LIG1 0.0266 39 H 1.3552 4.8273 -2.7661 H 1 LIG1 0.0266 40 H -1.7116 3.9562 4.2180 H 1 LIG1 0.0654 41 H 2.0119 1.8467 4.7509 H 1 LIG1 0.0654 42 H 3.8258 4.7348 -2.8575 H 1 LIG1 0.0265 43 H 3.8163 3.0398 -2.4314 H 1 LIG1 0.0265 44 H 0.8418 2.8585 6.4609 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 5 1 6 2 21 1 7 2 22 1 8 3 6 1 9 3 7 1 10 3 8 1 11 4 9 ar 12 4 10 ar 13 5 11 1 14 5 12 1 15 6 23 1 16 7 13 1 17 7 24 1 18 7 25 1 19 8 14 1 20 8 26 1 21 8 27 1 22 9 15 ar 23 9 28 1 24 10 16 ar 25 10 29 1 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 14 39 1 38 15 18 ar 39 15 40 1 40 16 18 ar 41 16 41 1 42 17 42 1 43 17 43 1 44 18 19 1 45 19 44 1 @MOLECULE DESVENLAFAXINE 44 45 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.8492 1.4240 0.4014 C.3 1 LIG1 0.0257 2 C -0.5878 1.0928 -0.1092 C.3 1 LIG1 0.0078 3 C 1.6487 2.3693 -0.5604 C.3 1 LIG1 0.0740 4 C 0.8987 1.8636 1.8670 C.ar 1 LIG1 -0.0401 5 N -1.2643 -0.0820 0.4540 N.3 1 LIG1 -0.3077 6 O 1.9475 1.5923 -1.7082 O.3 1 LIG1 -0.3879 7 C 0.8409 3.6096 -1.0297 C.3 1 LIG1 -0.0234 8 C 3.0097 2.8227 0.0370 C.3 1 LIG1 -0.0234 9 C 0.0820 2.9164 2.3378 C.ar 1 LIG1 -0.0547 10 C 1.7703 1.2136 2.7699 C.ar 1 LIG1 -0.0547 11 C -0.5329 -1.3280 0.2692 C.3 1 LIG1 -0.0130 12 C -1.7072 0.0667 1.8331 C.3 1 LIG1 -0.0130 13 C 1.6466 4.5479 -1.9483 C.3 1 LIG1 -0.0504 14 C 3.8042 3.7538 -0.8967 C.3 1 LIG1 -0.0504 15 C 0.1369 3.3128 3.6877 C.ar 1 LIG1 -0.0199 16 C 1.8259 1.6101 4.1199 C.ar 1 LIG1 -0.0199 17 C 2.9691 4.9766 -1.2985 C.3 1 LIG1 -0.0529 18 C 1.0088 2.6607 4.5800 C.ar 1 LIG1 0.1169 19 O 1.0594 3.0473 5.8874 O.3 1 LIG1 -0.5068 20 H 1.4076 0.4881 0.3818 H 1 LIG1 0.0389 21 H -1.2416 1.9569 0.0089 H 1 LIG1 0.0433 22 H -0.5377 0.9147 -1.1838 H 1 LIG1 0.0433 23 H 2.4424 2.1286 -2.3086 H 1 LIG1 0.2102 24 H -0.0677 3.3089 -1.5515 H 1 LIG1 0.0293 25 H 0.5174 4.1830 -0.1620 H 1 LIG1 0.0293 26 H 2.8477 3.3624 0.9703 H 1 LIG1 0.0293 27 H 3.6175 1.9533 0.2914 H 1 LIG1 0.0293 28 H -0.5983 3.4233 1.6706 H 1 LIG1 0.0622 29 H 2.4039 0.4070 2.4310 H 1 LIG1 0.0622 30 H -1.1679 -2.1780 0.5209 H 1 LIG1 0.0391 31 H -0.2211 -1.4421 -0.7696 H 1 LIG1 0.0391 32 H 0.3519 -1.3746 0.9045 H 1 LIG1 0.0391 33 H -2.3794 -0.7494 2.1000 H 1 LIG1 0.0391 34 H -0.8727 0.0472 2.5329 H 1 LIG1 0.0391 35 H -2.2526 1.0015 1.9657 H 1 LIG1 0.0391 36 H 1.8487 4.0542 -2.8994 H 1 LIG1 0.0266 37 H 1.0509 5.4298 -2.1856 H 1 LIG1 0.0266 38 H 4.7183 4.0798 -0.3995 H 1 LIG1 0.0266 39 H 4.1206 3.2122 -1.7887 H 1 LIG1 0.0266 40 H -0.4931 4.1176 4.0375 H 1 LIG1 0.0654 41 H 2.4975 1.1046 4.7982 H 1 LIG1 0.0654 42 H 3.5356 5.6057 -1.9857 H 1 LIG1 0.0265 43 H 2.7640 5.5863 -0.4176 H 1 LIG1 0.0265 44 H 1.6752 2.5466 6.4001 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 20 1 5 2 5 1 6 2 21 1 7 2 22 1 8 3 6 1 9 3 7 1 10 3 8 1 11 4 9 ar 12 4 10 ar 13 5 11 1 14 5 12 1 15 6 23 1 16 7 13 1 17 7 24 1 18 7 25 1 19 8 14 1 20 8 26 1 21 8 27 1 22 9 15 ar 23 9 28 1 24 10 16 ar 25 10 29 1 26 11 30 1 27 11 31 1 28 11 32 1 29 12 33 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 14 39 1 38 15 18 ar 39 15 40 1 40 16 18 ar 41 16 41 1 42 17 42 1 43 17 43 1 44 18 19 1 45 19 44 1 @MOLECULE AMBRISENTAN 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1020 2.0038 -0.2891 C.3 1 LIG1 0.1661 2 C 0.5415 0.4903 -0.4105 C.3 1 LIG1 0.2356 3 O 0.3876 2.6834 -1.5281 O.3 1 LIG1 -0.3630 4 C -1.4393 1.9901 -0.1735 C.ar 1 LIG1 -0.0073 5 C 0.6755 2.8098 0.9051 C.ar 1 LIG1 -0.0073 6 O -0.0454 -0.2692 0.6577 O.3 1 LIG1 -0.4439 7 C 2.0487 0.1544 -0.4993 C.2 1 LIG1 0.3497 8 C 1.7300 2.9145 -1.9438 C.3 1 LIG1 0.0382 9 C -2.1026 1.9226 1.0785 C.ar 1 LIG1 -0.0554 10 C -2.2327 1.9809 -1.3476 C.ar 1 LIG1 -0.0554 11 C 0.7550 4.2207 0.8054 C.ar 1 LIG1 -0.0554 12 C 1.0415 2.2128 2.1378 C.ar 1 LIG1 -0.0554 13 C -0.3647 -1.5765 0.4971 C.ar 1 LIG1 0.3193 14 O 2.6971 0.2508 0.6949 O.3 1 LIG1 -0.4780 15 O 2.5862 -0.2063 -1.5440 O.2 1 LIG1 -0.2467 16 C -3.5080 1.8777 1.1527 C.ar 1 LIG1 -0.0614 17 C -3.6381 1.9367 -1.2745 C.ar 1 LIG1 -0.0614 18 C 1.2335 5.0025 1.8740 C.ar 1 LIG1 -0.0614 19 C 1.5204 2.9916 3.2088 C.ar 1 LIG1 -0.0614 20 N -0.9019 -2.1371 1.5826 N.ar 1 LIG1 -0.2002 21 N -0.1333 -2.1845 -0.6746 N.ar 1 LIG1 -0.2002 22 C -4.2780 1.8887 -0.0236 C.ar 1 LIG1 -0.0617 23 C 1.6237 4.3873 3.0763 C.ar 1 LIG1 -0.0617 24 C -1.2472 -3.4393 1.4948 C.ar 1 LIG1 0.0453 25 C -0.4725 -3.4874 -0.7677 C.ar 1 LIG1 0.0453 26 C -1.8554 -4.0651 2.7314 C.3 1 LIG1 -0.0221 27 C -1.0491 -4.1831 0.3138 C.ar 1 LIG1 -0.0193 28 C -0.2077 -4.1651 -2.0947 C.3 1 LIG1 -0.0221 29 H 0.1042 0.1660 -1.3565 H 1 LIG1 0.0890 30 H 1.7532 3.7998 -2.5788 H 1 LIG1 0.0524 31 H 2.4198 3.0829 -1.1170 H 1 LIG1 0.0524 32 H 2.0966 2.0883 -2.5498 H 1 LIG1 0.0524 33 H -1.5492 1.8927 2.0034 H 1 LIG1 0.0621 34 H -1.7716 2.0006 -2.3239 H 1 LIG1 0.0621 35 H 0.4448 4.7198 -0.1006 H 1 LIG1 0.0621 36 H 0.9515 1.1504 2.2935 H 1 LIG1 0.0621 37 H 3.6105 0.0205 0.6239 H 1 LIG1 0.2952 38 H -3.9950 1.8288 2.1155 H 1 LIG1 0.0618 39 H -4.2252 1.9343 -2.1811 H 1 LIG1 0.0618 40 H 1.2949 6.0760 1.7721 H 1 LIG1 0.0618 41 H 1.8010 2.5159 4.1370 H 1 LIG1 0.0618 42 H -5.3559 1.8522 0.0334 H 1 LIG1 0.0618 43 H 1.9884 4.9852 3.8985 H 1 LIG1 0.0618 44 H -2.2939 -5.0371 2.5045 H 1 LIG1 0.0293 45 H -1.0922 -4.2033 3.4974 H 1 LIG1 0.0293 46 H -2.6395 -3.4253 3.1374 H 1 LIG1 0.0293 47 H -1.3233 -5.2253 0.2415 H 1 LIG1 0.0653 48 H -0.9744 -3.8873 -2.8180 H 1 LIG1 0.0293 49 H 0.7638 -3.8678 -2.4909 H 1 LIG1 0.0293 50 H -0.2127 -5.2501 -1.9875 H 1 LIG1 0.0293 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 29 1 8 3 8 1 9 4 9 ar 10 4 10 ar 11 5 11 ar 12 5 12 ar 13 6 13 1 14 7 14 1 15 7 15 2 16 8 30 1 17 8 31 1 18 8 32 1 19 9 16 ar 20 9 33 1 21 10 17 ar 22 10 34 1 23 11 18 ar 24 11 35 1 25 12 19 ar 26 12 36 1 27 13 20 ar 28 13 21 ar 29 14 37 1 30 16 22 ar 31 16 38 1 32 17 22 ar 33 17 39 1 34 18 23 ar 35 18 40 1 36 19 23 ar 37 19 41 1 38 20 24 ar 39 21 25 ar 40 22 42 1 41 23 43 1 42 24 26 1 43 24 27 ar 44 25 27 ar 45 25 28 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @MOLECULE AMBRISENTAN 50 52 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -1.1493 1.5043 -0.2525 C.3 1 LIG1 0.1661 2 C -0.7088 0.3041 -1.1837 C.3 1 LIG1 0.2356 3 O -2.5417 1.3636 0.0942 O.3 1 LIG1 -0.3630 4 C -0.3453 1.3837 1.0588 C.ar 1 LIG1 -0.0073 5 C -0.8752 2.9194 -0.8120 C.ar 1 LIG1 -0.0073 6 O -1.1907 -0.9169 -0.5985 O.3 1 LIG1 -0.4439 7 C -1.1415 0.2892 -2.6652 C.2 1 LIG1 0.3497 8 C -3.5617 1.4460 -0.8931 C.3 1 LIG1 0.0382 9 C 1.0415 1.6739 1.0883 C.ar 1 LIG1 -0.0554 10 C -0.9606 0.9365 2.2549 C.ar 1 LIG1 -0.0554 11 C -1.6183 4.0151 -0.3114 C.ar 1 LIG1 -0.0554 12 C 0.1522 3.1814 -1.7529 C.ar 1 LIG1 -0.0554 13 C -0.3746 -1.7423 0.1008 C.ar 1 LIG1 0.3193 14 O -0.7768 -0.8797 -3.2672 O.3 1 LIG1 -0.4780 15 O -1.6968 1.2182 -3.2472 O.2 1 LIG1 -0.2467 16 C 1.7869 1.5315 2.2741 C.ar 1 LIG1 -0.0614 17 C -0.2150 0.7920 3.4407 C.ar 1 LIG1 -0.0614 18 C -1.3759 5.3249 -0.7673 C.ar 1 LIG1 -0.0614 19 C 0.3961 4.4906 -2.2104 C.ar 1 LIG1 -0.0614 20 N -1.0102 -2.7618 0.6824 N.ar 1 LIG1 -0.2002 21 N 0.9396 -1.4915 0.1679 N.ar 1 LIG1 -0.2002 22 C 1.1591 1.0904 3.4522 C.ar 1 LIG1 -0.0617 23 C -0.3710 5.5634 -1.7219 C.ar 1 LIG1 -0.0617 24 C -0.2643 -3.6127 1.4188 C.ar 1 LIG1 0.0453 25 C 1.6899 -2.3324 0.9096 C.ar 1 LIG1 0.0453 26 C -0.9969 -4.7601 2.0802 C.3 1 LIG1 -0.0221 27 C 1.1260 -3.4399 1.5736 C.ar 1 LIG1 -0.0193 28 C 3.1697 -2.0276 0.9937 C.3 1 LIG1 -0.0221 29 H 0.3759 0.3334 -1.2743 H 1 LIG1 0.0890 30 H -3.6133 0.5374 -1.4910 H 1 LIG1 0.0524 31 H -3.4462 2.3074 -1.5502 H 1 LIG1 0.0524 32 H -4.5244 1.5458 -0.3924 H 1 LIG1 0.0524 33 H 1.5554 1.9943 0.1955 H 1 LIG1 0.0621 34 H -2.0097 0.6835 2.2826 H 1 LIG1 0.0621 35 H -2.3848 3.8554 0.4326 H 1 LIG1 0.0621 36 H 0.7705 2.3846 -2.1361 H 1 LIG1 0.0621 37 H -1.0181 -0.9017 -4.1802 H 1 LIG1 0.2952 38 H 2.8437 1.7540 2.2765 H 1 LIG1 0.0618 39 H -0.6991 0.4467 4.3422 H 1 LIG1 0.0618 40 H -1.9588 6.1475 -0.3800 H 1 LIG1 0.0618 41 H 1.1772 4.6719 -2.9339 H 1 LIG1 0.0618 42 H 1.7309 0.9769 4.3614 H 1 LIG1 0.0618 43 H -0.1828 6.5679 -2.0714 H 1 LIG1 0.0618 44 H -0.2990 -5.5217 2.4288 H 1 LIG1 0.0293 45 H -1.5666 -4.3984 2.9363 H 1 LIG1 0.0293 46 H -1.6882 -5.2286 1.3790 H 1 LIG1 0.0293 47 H 1.7241 -4.1159 2.1667 H 1 LIG1 0.0653 48 H 3.3364 -0.9540 1.0879 H 1 LIG1 0.0293 49 H 3.6203 -2.5173 1.8572 H 1 LIG1 0.0293 50 H 3.6773 -2.3778 0.0949 H 1 LIG1 0.0293 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 29 1 8 3 8 1 9 4 9 ar 10 4 10 ar 11 5 11 ar 12 5 12 ar 13 6 13 1 14 7 14 1 15 7 15 2 16 8 30 1 17 8 31 1 18 8 32 1 19 9 16 ar 20 9 33 1 21 10 17 ar 22 10 34 1 23 11 18 ar 24 11 35 1 25 12 19 ar 26 12 36 1 27 13 20 ar 28 13 21 ar 29 14 37 1 30 16 22 ar 31 16 38 1 32 17 22 ar 33 17 39 1 34 18 23 ar 35 18 40 1 36 19 23 ar 37 19 41 1 38 20 24 ar 39 21 25 ar 40 22 42 1 41 23 43 1 42 24 26 1 43 24 27 ar 44 25 27 ar 45 25 28 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @MOLECULE Molecule-1 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4096 1.6436 -0.2820 C.2 1 LIG1 0.3402 2 O -0.2940 1.7114 0.8843 O.3 1 LIG1 -0.4240 3 O 1.6088 1.3608 -0.3450 O.2 1 LIG1 -0.2451 4 C -0.4461 1.9225 -1.4766 C.2 1 LIG1 0.0653 5 C 0.4303 1.4839 2.0625 C.3 1 LIG1 0.2391 6 C -1.9592 1.6492 -1.3426 C.3 1 LIG1 0.0520 7 C 0.0852 2.3854 -2.6382 C.2 1 LIG1 0.0157 8 O 0.8464 0.1558 2.2125 O.3 1 LIG1 -0.4273 9 C -2.7305 2.0714 -2.6060 C.2 1 LIG1 0.0652 10 C -2.2621 0.1943 -0.9525 C.ar 1 LIG1 -0.0154 11 C 1.5527 2.7051 -2.8921 C.3 1 LIG1 -0.0260 12 N -0.7115 2.6493 -3.7403 N.pl3 1 LIG1 -0.3207 13 C -0.0904 -0.7161 2.6538 C.2 1 LIG1 0.3098 14 C -4.2124 1.9432 -2.5188 C.2 1 LIG1 0.3373 15 C -2.0907 2.5316 -3.7117 C.2 1 LIG1 0.0157 16 C -2.9924 -0.1500 0.2170 C.ar 1 LIG1 0.0633 17 C -1.8055 -0.8340 -1.8075 C.ar 1 LIG1 -0.0562 18 C 0.4073 -2.1596 2.6434 C.3 1 LIG1 0.0448 19 O -1.2261 -0.4418 3.0423 O.2 1 LIG1 -0.2508 20 O -4.7793 1.5145 -3.6619 O.3 1 LIG1 -0.4646 21 O -4.8492 2.1866 -1.4928 O.2 1 LIG1 -0.2452 22 C -2.7464 3.0184 -4.9976 C.3 1 LIG1 -0.0260 23 CL -3.5840 1.0662 1.3003 Cl 1 LIG1 -0.0817 24 C -3.2464 -1.5105 0.5094 C.ar 1 LIG1 0.0595 25 C -2.0636 -2.1840 -1.5123 C.ar 1 LIG1 -0.0600 26 C 0.8095 -2.6272 1.2350 C.3 1 LIG1 -0.0458 27 C -6.1826 1.3266 -3.7260 C.3 1 LIG1 0.0820 28 CL -4.1262 -1.9658 1.9255 Cl 1 LIG1 -0.0820 29 C -2.7833 -2.5212 -0.3534 C.ar 1 LIG1 -0.0420 30 C 1.1592 -4.1177 1.1954 C.3 1 LIG1 -0.0648 31 H 1.3178 2.1189 2.0709 H 1 LIG1 0.1168 32 H -0.1825 1.7949 2.9104 H 1 LIG1 0.1168 33 H -2.3044 2.3298 -0.5662 H 1 LIG1 0.0452 34 H 1.9333 3.3948 -2.1381 H 1 LIG1 0.0290 35 H 2.1527 1.7950 -2.8696 H 1 LIG1 0.0290 36 H 1.7034 3.1716 -3.8667 H 1 LIG1 0.0290 37 H -0.2748 3.0121 -4.5757 H 1 LIG1 0.1516 38 H -1.2535 -0.5860 -2.7026 H 1 LIG1 0.0621 39 H 1.2517 -2.2489 3.3272 H 1 LIG1 0.0377 40 H -0.3852 -2.7994 3.0330 H 1 LIG1 0.0377 41 H -2.0327 3.5284 -5.6461 H 1 LIG1 0.0290 42 H -3.1580 2.1806 -5.5607 H 1 LIG1 0.0290 43 H -3.5495 3.7232 -4.7797 H 1 LIG1 0.0290 44 H -1.7083 -2.9602 -2.1739 H 1 LIG1 0.0618 45 H -0.0015 -2.4324 0.5335 H 1 LIG1 0.0268 46 H 1.6654 -2.0508 0.8810 H 1 LIG1 0.0268 47 H -6.4646 0.9794 -4.7199 H 1 LIG1 0.0661 48 H -6.5087 0.5813 -2.9994 H 1 LIG1 0.0661 49 H -6.7095 2.2612 -3.5296 H 1 LIG1 0.0661 50 H -2.9790 -3.5586 -0.1251 H 1 LIG1 0.0633 51 H 1.4428 -4.4234 0.1881 H 1 LIG1 0.0230 52 H 1.9936 -4.3440 1.8598 H 1 LIG1 0.0230 53 H 0.3099 -4.7290 1.5017 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 31 1 9 5 32 1 10 6 9 1 11 6 10 1 12 6 33 1 13 7 11 1 14 7 12 1 15 8 13 1 16 9 14 1 17 9 15 2 18 10 16 ar 19 10 17 ar 20 11 34 1 21 11 35 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 21 2 29 15 22 1 30 16 23 1 31 16 24 ar 32 17 25 ar 33 17 38 1 34 18 26 1 35 18 39 1 36 18 40 1 37 20 27 1 38 22 41 1 39 22 42 1 40 22 43 1 41 24 28 1 42 24 29 ar 43 25 29 ar 44 25 44 1 45 26 30 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 51 29 50 1 52 30 51 1 53 30 52 1 54 30 53 1 @MOLECULE Molecule-1 53 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0108 1.9081 -0.7267 C.2 1 LIG1 0.3402 2 O 1.1597 1.5619 -0.0881 O.3 1 LIG1 -0.4240 3 O -0.1004 1.9992 -1.9521 O.2 1 LIG1 -0.2451 4 C -1.1304 2.1582 0.2024 C.2 1 LIG1 0.0653 5 C 2.2630 1.2741 -0.9003 C.3 1 LIG1 0.2391 6 C -2.5220 1.8206 -0.3642 C.3 1 LIG1 0.0520 7 C -0.9869 2.6751 1.4522 C.2 1 LIG1 0.0157 8 O 2.1704 0.0333 -1.5394 O.3 1 LIG1 -0.4273 9 C -3.6536 2.1526 0.6241 C.2 1 LIG1 0.0652 10 C -2.6349 0.4207 -0.9921 C.ar 1 LIG1 -0.0154 11 C 0.3153 3.1099 2.1128 C.3 1 LIG1 -0.0260 12 N -2.0878 2.9082 2.2621 N.pl3 1 LIG1 -0.3207 13 C 2.3646 -1.0534 -0.7528 C.2 1 LIG1 0.3098 14 C -5.0330 1.8818 0.1292 C.2 1 LIG1 0.3373 15 C -3.3896 2.6662 1.8532 C.2 1 LIG1 0.0157 16 C -2.5322 -0.7672 -0.2197 C.ar 1 LIG1 0.0633 17 C -2.8691 0.3192 -2.3823 C.ar 1 LIG1 -0.0562 18 C 2.1729 -2.3597 -1.5176 C.3 1 LIG1 0.0448 19 O 2.6547 -1.0552 0.4449 O.2 1 LIG1 -0.2508 20 O -5.8609 1.4143 1.0817 O.3 1 LIG1 -0.4646 21 O -5.3700 2.0498 -1.0444 O.2 1 LIG1 -0.2452 22 C -4.4175 3.0827 2.8972 C.3 1 LIG1 -0.0260 23 CL -2.2267 -0.7037 1.4838 Cl 1 LIG1 -0.0817 24 C -2.6836 -2.0269 -0.8442 C.ar 1 LIG1 0.0595 25 C -3.0080 -0.9366 -2.9991 C.ar 1 LIG1 -0.0600 26 C 0.6889 -2.6421 -1.7912 C.3 1 LIG1 -0.0458 27 C -7.2013 1.0904 0.7545 C.3 1 LIG1 0.0820 28 CL -2.5788 -3.4900 0.0700 Cl 1 LIG1 -0.0820 29 C -2.9202 -2.1085 -2.2291 C.ar 1 LIG1 -0.0420 30 C 0.4733 -3.9578 -2.5450 C.3 1 LIG1 -0.0648 31 H 2.3796 2.0463 -1.6626 H 1 LIG1 0.1168 32 H 3.1615 1.3097 -0.2815 H 1 LIG1 0.1168 33 H -2.6602 2.5406 -1.1728 H 1 LIG1 0.0452 34 H 0.8903 3.7553 1.4482 H 1 LIG1 0.0290 35 H 0.1346 3.6695 3.0316 H 1 LIG1 0.0290 36 H 0.9218 2.2427 2.3751 H 1 LIG1 0.0290 37 H -1.9369 3.3090 3.1768 H 1 LIG1 0.1516 38 H -2.9490 1.2111 -2.9864 H 1 LIG1 0.0621 39 H 2.7255 -2.3037 -2.4558 H 1 LIG1 0.0377 40 H 2.6096 -3.1746 -0.9395 H 1 LIG1 0.0377 41 H -3.9608 3.6528 3.7074 H 1 LIG1 0.0290 42 H -5.1892 3.7109 2.4515 H 1 LIG1 0.0290 43 H -4.8907 2.2067 3.3412 H 1 LIG1 0.0290 44 H -3.1877 -0.9998 -4.0623 H 1 LIG1 0.0618 45 H 0.1494 -2.6806 -0.8446 H 1 LIG1 0.0268 46 H 0.2500 -1.8242 -2.3647 H 1 LIG1 0.0268 47 H -7.2379 0.3071 -0.0036 H 1 LIG1 0.0661 48 H -7.7220 0.7302 1.6417 H 1 LIG1 0.0661 49 H -7.7327 1.9660 0.3797 H 1 LIG1 0.0661 50 H -3.0313 -3.0727 -2.7029 H 1 LIG1 0.0633 51 H -0.5881 -4.1374 -2.7170 H 1 LIG1 0.0230 52 H 0.9700 -3.9413 -3.5154 H 1 LIG1 0.0230 53 H 0.8658 -4.8036 -1.9800 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 31 1 9 5 32 1 10 6 9 1 11 6 10 1 12 6 33 1 13 7 11 1 14 7 12 1 15 8 13 1 16 9 14 1 17 9 15 2 18 10 16 ar 19 10 17 ar 20 11 34 1 21 11 35 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 18 1 26 13 19 2 27 14 20 1 28 14 21 2 29 15 22 1 30 16 23 1 31 16 24 ar 32 17 25 ar 33 17 38 1 34 18 26 1 35 18 39 1 36 18 40 1 37 20 27 1 38 22 41 1 39 22 42 1 40 22 43 1 41 24 28 1 42 24 29 ar 43 25 29 ar 44 25 44 1 45 26 30 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 51 29 50 1 52 30 51 1 53 30 52 1 54 30 53 1 @MOLECULE FESOTERODINE 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5380 1.3732 0.1847 C.3 1 LIG1 0.0139 2 C -0.4129 0.6311 -0.7834 C.3 1 LIG1 -0.0292 3 C 1.2935 2.5057 -0.5149 C.ar 1 LIG1 0.0027 4 C -0.0698 1.8202 1.5176 C.ar 1 LIG1 -0.0398 5 C -0.9061 -0.7260 -0.2449 C.3 1 LIG1 0.0003 6 C 0.6397 3.6746 -0.9857 C.ar 1 LIG1 0.1354 7 C 2.6886 2.3752 -0.6997 C.ar 1 LIG1 -0.0491 8 C 0.7994 2.1517 2.5804 C.ar 1 LIG1 -0.0580 9 C -1.4665 1.9276 1.7198 C.ar 1 LIG1 -0.0580 10 N -1.8065 -1.3542 -1.2242 N.3 1 LIG1 -0.2975 11 O -0.7197 3.8257 -0.8459 O.3 1 LIG1 -0.4254 12 C 1.3874 4.6702 -1.6553 C.ar 1 LIG1 -0.0186 13 C 3.4318 3.3793 -1.3517 C.ar 1 LIG1 -0.0217 14 C 0.2877 2.5852 3.8185 C.ar 1 LIG1 -0.0615 15 C -1.9791 2.3619 2.9573 C.ar 1 LIG1 -0.0615 16 C -1.5245 -2.7968 -1.4119 C.3 1 LIG1 0.0050 17 C -3.1899 -0.9242 -0.9231 C.3 1 LIG1 0.0050 18 C -1.2218 4.8161 -0.0718 C.2 1 LIG1 0.3149 19 C 2.7753 4.5283 -1.8322 C.ar 1 LIG1 -0.0529 20 C 4.9284 3.2170 -1.5352 C.3 1 LIG1 0.0692 21 C -1.1026 2.6914 4.0075 C.ar 1 LIG1 -0.0617 22 C -2.4955 -3.5064 -2.3791 C.3 1 LIG1 -0.0497 23 C -0.1025 -2.9993 -1.9907 C.3 1 LIG1 -0.0497 24 C -4.0532 -0.7608 -2.1876 C.3 1 LIG1 -0.0497 25 C -3.8795 -1.7263 0.2016 C.3 1 LIG1 -0.0497 26 C -2.7568 4.8329 -0.0817 C.3 1 LIG1 0.0512 27 O -0.5617 5.6198 0.5906 O.2 1 LIG1 -0.2501 28 O 5.2567 2.1385 -2.3844 O.3 1 LIG1 -0.3904 29 C -3.3404 5.6985 1.0490 C.3 1 LIG1 -0.0525 30 C -3.2922 5.2643 -1.4568 C.3 1 LIG1 -0.0525 31 H 1.2897 0.6345 0.4673 H 1 LIG1 0.0399 32 H -1.2479 1.2690 -1.0708 H 1 LIG1 0.0287 33 H 0.1300 0.4340 -1.7091 H 1 LIG1 0.0287 34 H -0.0387 -1.3389 -0.0173 H 1 LIG1 0.0427 35 H -1.4026 -0.6073 0.7174 H 1 LIG1 0.0427 36 H 3.2018 1.4937 -0.3437 H 1 LIG1 0.0625 37 H 1.8688 2.0802 2.4451 H 1 LIG1 0.0620 38 H -2.1636 1.6938 0.9307 H 1 LIG1 0.0620 39 H 0.8930 5.5530 -2.0338 H 1 LIG1 0.0654 40 H 0.9628 2.8391 4.6224 H 1 LIG1 0.0618 41 H -3.0465 2.4464 3.0986 H 1 LIG1 0.0618 42 H -1.5850 -3.2936 -0.4425 H 1 LIG1 0.0457 43 H -3.1189 0.0975 -0.5488 H 1 LIG1 0.0457 44 H 3.3306 5.3028 -2.3407 H 1 LIG1 0.0622 45 H 5.3612 4.1308 -1.9437 H 1 LIG1 0.0607 46 H 5.3912 3.0543 -0.5614 H 1 LIG1 0.0607 47 H -1.4961 3.0264 4.9559 H 1 LIG1 0.0618 48 H -2.1693 -4.5279 -2.5762 H 1 LIG1 0.0245 49 H -3.5032 -3.5973 -1.9826 H 1 LIG1 0.0245 50 H -2.5452 -2.9947 -3.3408 H 1 LIG1 0.0245 51 H 0.0701 -4.0457 -2.2438 H 1 LIG1 0.0245 52 H 0.0356 -2.4196 -2.9043 H 1 LIG1 0.0245 53 H 0.6984 -2.7318 -1.3047 H 1 LIG1 0.0245 54 H -4.9330 -0.1563 -1.9659 H 1 LIG1 0.0245 55 H -3.5015 -0.2484 -2.9763 H 1 LIG1 0.0245 56 H -4.4215 -1.7012 -2.5897 H 1 LIG1 0.0245 57 H -4.8352 -1.2701 0.4600 H 1 LIG1 0.0245 58 H -4.0858 -2.7581 -0.0738 H 1 LIG1 0.0245 59 H -3.2805 -1.7461 1.1116 H 1 LIG1 0.0245 60 H -3.0779 3.8058 0.0927 H 1 LIG1 0.0408 61 H 6.1975 2.0884 -2.4577 H 1 LIG1 0.2098 62 H -4.4267 5.6133 1.0815 H 1 LIG1 0.0237 63 H -2.9611 5.3872 2.0233 H 1 LIG1 0.0237 64 H -3.0955 6.7529 0.9146 H 1 LIG1 0.0237 65 H -3.0089 6.2915 -1.6898 H 1 LIG1 0.0237 66 H -2.9140 4.6243 -2.2550 H 1 LIG1 0.0237 67 H -4.3805 5.2069 -1.4849 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 6 ar 9 3 7 ar 10 4 8 ar 11 4 9 ar 12 5 10 1 13 5 34 1 14 5 35 1 15 6 11 1 16 6 12 ar 17 7 13 ar 18 7 36 1 19 8 14 ar 20 8 37 1 21 9 15 ar 22 9 38 1 23 10 16 1 24 10 17 1 25 11 18 1 26 12 19 ar 27 12 39 1 28 13 19 ar 29 13 20 1 30 14 21 ar 31 14 40 1 32 15 21 ar 33 15 41 1 34 16 22 1 35 16 23 1 36 16 42 1 37 17 24 1 38 17 25 1 39 17 43 1 40 18 26 1 41 18 27 2 42 19 44 1 43 20 28 1 44 20 45 1 45 20 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 29 1 60 26 30 1 61 26 60 1 62 28 61 1 63 29 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 @MOLECULE FESOTERODINE 67 68 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.7570 1.9612 0.0663 C.3 1 LIG1 0.0139 2 C -1.7356 0.9162 -0.5150 C.3 1 LIG1 -0.0292 3 C -0.9855 3.3930 -0.4360 C.ar 1 LIG1 0.0027 4 C 0.6954 1.5299 -0.1083 C.ar 1 LIG1 -0.0398 5 C -1.6767 -0.4391 0.2117 C.3 1 LIG1 0.0003 6 C -0.5905 4.4988 0.3606 C.ar 1 LIG1 0.1354 7 C -1.5710 3.6380 -1.7014 C.ar 1 LIG1 -0.0491 8 C 1.3018 1.5517 -1.3836 C.ar 1 LIG1 -0.0580 9 C 1.4462 1.1001 1.0079 C.ar 1 LIG1 -0.0580 10 N -2.5817 -1.3911 -0.4499 N.3 1 LIG1 -0.2975 11 O -0.0199 4.3038 1.5953 O.3 1 LIG1 -0.4254 12 C -0.8270 5.8153 -0.0919 C.ar 1 LIG1 -0.0186 13 C -1.7881 4.9537 -2.1581 C.ar 1 LIG1 -0.0217 14 C 2.6446 1.1568 -1.5387 C.ar 1 LIG1 -0.0615 15 C 2.7895 0.7077 0.8530 C.ar 1 LIG1 -0.0615 16 C -1.8351 -2.5108 -1.0708 C.3 1 LIG1 0.0050 17 C -3.7134 -1.6859 0.4530 C.3 1 LIG1 0.0050 18 C 1.3057 4.5137 1.7614 C.2 1 LIG1 0.3149 19 C -1.4190 6.0435 -1.3466 C.ar 1 LIG1 -0.0529 20 C -2.4178 5.1887 -3.5176 C.3 1 LIG1 0.0692 21 C 3.3894 0.7365 -0.4203 C.ar 1 LIG1 -0.0617 22 C -2.7300 -3.5648 -1.7520 C.3 1 LIG1 -0.0497 23 C -0.8528 -1.9810 -2.1429 C.3 1 LIG1 -0.0497 24 C -5.0267 -1.9750 -0.2975 C.3 1 LIG1 -0.0497 25 C -3.3834 -2.7222 1.5464 C.3 1 LIG1 -0.0497 26 C 1.7639 4.2088 3.1942 C.3 1 LIG1 0.0512 27 O 2.0916 4.8857 0.8870 O.2 1 LIG1 -0.2501 28 O -3.7555 4.7430 -3.5792 O.3 1 LIG1 -0.3904 29 C 3.2942 4.0894 3.3063 C.3 1 LIG1 -0.0525 30 C 1.2050 5.2460 4.1821 C.3 1 LIG1 -0.0525 31 H -0.9635 1.9891 1.1371 H 1 LIG1 0.0399 32 H -2.7547 1.2983 -0.4392 H 1 LIG1 0.0287 33 H -1.5389 0.7683 -1.5769 H 1 LIG1 0.0287 34 H -0.6566 -0.8201 0.2426 H 1 LIG1 0.0427 35 H -1.9339 -0.2897 1.2611 H 1 LIG1 0.0427 36 H -1.8638 2.8210 -2.3426 H 1 LIG1 0.0625 37 H 0.7392 1.8731 -2.2477 H 1 LIG1 0.0620 38 H 0.9968 1.0751 1.9898 H 1 LIG1 0.0620 39 H -0.5446 6.6561 0.5247 H 1 LIG1 0.0654 40 H 3.1035 1.1778 -2.5161 H 1 LIG1 0.0618 41 H 3.3599 0.3853 1.7115 H 1 LIG1 0.0618 42 H -1.2575 -3.0134 -0.2937 H 1 LIG1 0.0457 43 H -3.9386 -0.7520 0.9709 H 1 LIG1 0.0457 44 H -1.5862 7.0565 -1.6822 H 1 LIG1 0.0622 45 H -2.3880 6.2490 -3.7707 H 1 LIG1 0.0607 46 H -1.8348 4.6649 -4.2757 H 1 LIG1 0.0607 47 H 4.4198 0.4356 -0.5393 H 1 LIG1 0.0618 48 H -2.1289 -4.2785 -2.3160 H 1 LIG1 0.0245 49 H -3.2927 -4.1598 -1.0365 H 1 LIG1 0.0245 50 H -3.4271 -3.1058 -2.4537 H 1 LIG1 0.0245 51 H -0.3349 -2.8034 -2.6371 H 1 LIG1 0.0245 52 H -1.3795 -1.4187 -2.9148 H 1 LIG1 0.0245 53 H -0.0734 -1.3369 -1.7384 H 1 LIG1 0.0245 54 H -5.8765 -1.8558 0.3750 H 1 LIG1 0.0245 55 H -5.1702 -1.2776 -1.1234 H 1 LIG1 0.0245 56 H -5.0913 -2.9856 -0.6926 H 1 LIG1 0.0245 57 H -4.2048 -2.7994 2.2590 H 1 LIG1 0.0245 58 H -3.2150 -3.7189 1.1428 H 1 LIG1 0.0245 59 H -2.4938 -2.4408 2.1100 H 1 LIG1 0.0245 60 H 1.3392 3.2382 3.4521 H 1 LIG1 0.0408 61 H -4.0898 4.9124 -4.4468 H 1 LIG1 0.2098 62 H 3.5863 3.7734 4.3080 H 1 LIG1 0.0237 63 H 3.6874 3.3515 2.6056 H 1 LIG1 0.0237 64 H 3.7871 5.0410 3.1032 H 1 LIG1 0.0237 65 H 1.4697 4.9870 5.2075 H 1 LIG1 0.0237 66 H 1.6010 6.2419 3.9797 H 1 LIG1 0.0237 67 H 0.1169 5.3032 4.1336 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 31 1 5 2 5 1 6 2 32 1 7 2 33 1 8 3 6 ar 9 3 7 ar 10 4 8 ar 11 4 9 ar 12 5 10 1 13 5 34 1 14 5 35 1 15 6 11 1 16 6 12 ar 17 7 13 ar 18 7 36 1 19 8 14 ar 20 8 37 1 21 9 15 ar 22 9 38 1 23 10 16 1 24 10 17 1 25 11 18 1 26 12 19 ar 27 12 39 1 28 13 19 ar 29 13 20 1 30 14 21 ar 31 14 40 1 32 15 21 ar 33 15 41 1 34 16 22 1 35 16 23 1 36 16 42 1 37 17 24 1 38 17 25 1 39 17 43 1 40 18 26 1 41 18 27 2 42 19 44 1 43 20 28 1 44 20 45 1 45 20 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 53 24 54 1 54 24 55 1 55 24 56 1 56 25 57 1 57 25 58 1 58 25 59 1 59 26 29 1 60 26 30 1 61 26 60 1 62 28 61 1 63 29 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 @MOLECULE LACOSAMIDE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1662 0.5554 -1.5329 C.3 1 LIG1 0.0369 2 N 0.4960 -0.5491 -0.8540 N.am 1 LIG1 -0.3096 3 C 1.8626 1.5346 -0.5967 C.ar 1 LIG1 -0.0303 4 C -0.6961 -0.4633 -0.2432 C.2 1 LIG1 0.2359 5 C 1.9444 2.8971 -0.9552 C.ar 1 LIG1 -0.0571 6 C 2.4458 1.1018 0.6162 C.ar 1 LIG1 -0.0571 7 C -1.1989 -1.7334 0.4538 C.3 1 LIG1 0.1228 8 O -1.3598 0.5740 -0.2069 O.2 1 LIG1 -0.2737 9 C 2.5895 3.8189 -0.1079 C.ar 1 LIG1 -0.0615 10 C 3.0905 2.0240 1.4633 C.ar 1 LIG1 -0.0615 11 N -2.6607 -1.7819 0.4383 N.am 1 LIG1 -0.3023 12 C -0.6673 -1.8646 1.8989 C.3 1 LIG1 0.0742 13 C 3.1616 3.3830 1.1024 C.ar 1 LIG1 -0.0617 14 C -3.4109 -2.8835 0.2865 C.2 1 LIG1 0.2106 15 O -0.9847 -3.1146 2.4979 O.3 1 LIG1 -0.3807 16 C -4.9210 -2.6772 0.3118 C.3 1 LIG1 0.0122 17 O -2.9450 -4.0114 0.1301 O.2 1 LIG1 -0.2761 18 C -0.1413 -4.1837 2.0986 C.3 1 LIG1 0.0365 19 H 1.9153 0.1366 -2.2051 H 1 LIG1 0.0512 20 H 0.4507 1.0868 -2.1630 H 1 LIG1 0.0512 21 H 0.9787 -1.4357 -0.8376 H 1 LIG1 0.1491 22 H 1.5095 3.2416 -1.8821 H 1 LIG1 0.0621 23 H 2.4045 0.0620 0.9051 H 1 LIG1 0.0621 24 H -0.8201 -2.5652 -0.1417 H 1 LIG1 0.0618 25 H 2.6456 4.8608 -0.3869 H 1 LIG1 0.0618 26 H 3.5320 1.6881 2.3900 H 1 LIG1 0.0618 27 H -3.1343 -0.8963 0.5456 H 1 LIG1 0.1495 28 H 0.4108 -1.6970 1.9384 H 1 LIG1 0.0583 29 H -1.1138 -1.0836 2.5158 H 1 LIG1 0.0583 30 H 3.6563 4.0899 1.7522 H 1 LIG1 0.0618 31 H -5.2314 -2.2553 1.2680 H 1 LIG1 0.0322 32 H -5.2264 -1.9969 -0.4836 H 1 LIG1 0.0322 33 H -5.4435 -3.6239 0.1707 H 1 LIG1 0.0322 34 H -0.4327 -5.0902 2.6287 H 1 LIG1 0.0524 35 H -0.2175 -4.3884 1.0311 H 1 LIG1 0.0524 36 H 0.9014 -3.9759 2.3415 H 1 LIG1 0.0524 @BOND 1 1 2 1 2 1 3 1 3 1 19 1 4 1 20 1 5 2 4 am 6 2 21 1 7 3 5 ar 8 3 6 ar 9 4 7 1 10 4 8 2 11 5 9 ar 12 5 22 1 13 6 10 ar 14 6 23 1 15 7 11 1 16 7 12 1 17 7 24 1 18 9 13 ar 19 9 25 1 20 10 13 ar 21 10 26 1 22 11 14 am 23 11 27 1 24 12 15 1 25 12 28 1 26 12 29 1 27 13 30 1 28 14 16 1 29 14 17 2 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE LACOSAMIDE 36 36 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1022 2.1815 0.8824 C.3 1 LIG1 0.0369 2 N -0.5991 0.8543 1.2313 N.am 1 LIG1 -0.3096 3 C 1.3420 2.2013 0.3985 C.ar 1 LIG1 -0.0303 4 C -1.0033 -0.0701 0.3461 C.2 1 LIG1 0.2359 5 C 1.7392 3.1599 -0.5580 C.ar 1 LIG1 -0.0571 6 C 2.2976 1.2900 0.9032 C.ar 1 LIG1 -0.0571 7 C -1.4436 -1.4210 0.9230 C.3 1 LIG1 0.1228 8 O -1.0064 0.1206 -0.8711 O.2 1 LIG1 -0.2737 9 C 3.0710 3.2007 -1.0148 C.ar 1 LIG1 -0.0615 10 C 3.6292 1.3310 0.4460 C.ar 1 LIG1 -0.0615 11 N -2.4667 -2.0316 0.0745 N.am 1 LIG1 -0.3023 12 C -0.2582 -2.3914 1.1267 C.3 1 LIG1 0.0742 13 C 4.0162 2.2854 -0.5140 C.ar 1 LIG1 -0.0617 14 C -3.5216 -2.7427 0.4999 C.2 1 LIG1 0.2106 15 O -0.6238 -3.5804 1.8157 O.3 1 LIG1 -0.3807 16 C -4.4480 -3.2842 -0.5828 C.3 1 LIG1 0.0122 17 O -3.7633 -2.9638 1.6857 O.2 1 LIG1 -0.2761 18 C -0.7322 -3.4294 3.2226 C.3 1 LIG1 0.0365 19 H -0.7535 2.6309 0.1305 H 1 LIG1 0.0512 20 H -0.1729 2.8142 1.7673 H 1 LIG1 0.0512 21 H -0.6252 0.6197 2.2129 H 1 LIG1 0.1491 22 H 1.0219 3.8672 -0.9479 H 1 LIG1 0.0621 23 H 2.0182 0.5552 1.6437 H 1 LIG1 0.0621 24 H -1.8897 -1.1954 1.8926 H 1 LIG1 0.0618 25 H 3.3673 3.9350 -1.7494 H 1 LIG1 0.0618 26 H 4.3545 0.6306 0.8333 H 1 LIG1 0.0618 27 H -2.3596 -1.8901 -0.9198 H 1 LIG1 0.1495 28 H 0.1339 -2.6856 0.1522 H 1 LIG1 0.0583 29 H 0.5675 -1.9006 1.6455 H 1 LIG1 0.0583 30 H 5.0374 2.3167 -0.8642 H 1 LIG1 0.0618 31 H -3.9048 -3.9571 -1.2467 H 1 LIG1 0.0322 32 H -5.2780 -3.8368 -0.1413 H 1 LIG1 0.0322 33 H -4.8591 -2.4674 -1.1765 H 1 LIG1 0.0322 34 H -0.9808 -4.3914 3.6703 H 1 LIG1 0.0524 35 H 0.2096 -3.0926 3.6573 H 1 LIG1 0.0524 36 H -1.5166 -2.7256 3.4994 H 1 LIG1 0.0524 @BOND 1 1 2 1 2 1 3 1 3 1 19 1 4 1 20 1 5 2 4 am 6 2 21 1 7 3 5 ar 8 3 6 ar 9 4 7 1 10 4 8 2 11 5 9 ar 12 5 22 1 13 6 10 ar 14 6 23 1 15 7 11 1 16 7 12 1 17 7 24 1 18 9 13 ar 19 9 25 1 20 10 13 ar 21 10 26 1 22 11 14 am 23 11 27 1 24 12 15 1 25 12 28 1 26 12 29 1 27 13 30 1 28 14 16 1 29 14 17 2 30 15 18 1 31 16 31 1 32 16 32 1 33 16 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE TOLVAPTAN 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.2049 3.6509 -1.0491 C.2 1 LIG1 0.2511 2 O 0.0246 4.0130 -2.2041 O.2 1 LIG1 -0.2696 3 N 0.7616 3.2308 -0.1908 N.am 1 LIG1 -0.2671 4 C -1.6242 3.6832 -0.5577 C.ar 1 LIG1 0.0402 5 C 2.1061 3.1258 -0.6345 C.ar 1 LIG1 0.0423 6 C 0.5350 2.9715 1.2387 C.3 1 LIG1 0.0202 7 C -2.4160 2.5073 -0.4895 C.ar 1 LIG1 -0.0366 8 C -2.1862 4.9219 -0.1848 C.ar 1 LIG1 -0.0476 9 C 3.0947 4.0349 -0.1760 C.ar 1 LIG1 0.0036 10 C 2.4554 2.0738 -1.5103 C.ar 1 LIG1 -0.0385 11 C 0.7376 4.2329 2.0917 C.3 1 LIG1 -0.0341 12 C -1.8742 1.1530 -0.9228 C.3 1 LIG1 -0.0389 13 C -3.7437 2.5915 -0.0185 C.ar 1 LIG1 -0.0368 14 C -3.5108 4.9965 0.2834 C.ar 1 LIG1 -0.0397 15 C 4.4333 3.8523 -0.6011 C.ar 1 LIG1 -0.0360 16 C 2.7124 5.2084 0.7342 C.3 1 LIG1 0.0820 17 C 3.7875 1.9127 -1.9299 C.ar 1 LIG1 -0.0416 18 C 2.1846 4.7555 2.1097 C.3 1 LIG1 -0.0212 19 C -4.2953 3.8244 0.3849 C.ar 1 LIG1 0.0340 20 C 4.7771 2.8000 -1.4711 C.ar 1 LIG1 0.0414 21 O 3.7754 6.1137 0.9618 O.3 1 LIG1 -0.3871 22 N -5.6447 3.8200 0.8309 N.am 1 LIG1 -0.2815 23 CL 6.4143 2.6008 -1.9776 Cl 1 LIG1 -0.0835 24 C -6.2724 4.7079 1.6253 C.2 1 LIG1 0.2485 25 O -5.7343 5.6802 2.1547 O.2 1 LIG1 -0.2698 26 C -7.7215 4.3902 1.8833 C.ar 1 LIG1 0.0399 27 C -8.2918 4.4632 3.1861 C.ar 1 LIG1 -0.0383 28 C -8.5501 4.0384 0.7909 C.ar 1 LIG1 -0.0494 29 C -7.4705 4.8189 4.4171 C.3 1 LIG1 -0.0390 30 C -9.6641 4.1809 3.3633 C.ar 1 LIG1 -0.0581 31 C -9.9155 3.7571 0.9807 C.ar 1 LIG1 -0.0610 32 C -10.4733 3.8286 2.2683 C.ar 1 LIG1 -0.0615 33 H -0.4524 2.5536 1.4305 H 1 LIG1 0.0469 34 H 1.2284 2.1975 1.5719 H 1 LIG1 0.0469 35 H -1.5985 5.8262 -0.2541 H 1 LIG1 0.0626 36 H 1.7015 1.3809 -1.8551 H 1 LIG1 0.0637 37 H 0.0649 5.0223 1.7550 H 1 LIG1 0.0281 38 H 0.4401 4.0087 3.1165 H 1 LIG1 0.0281 39 H -2.6457 0.3837 -0.8802 H 1 LIG1 0.0278 40 H -1.5072 1.1970 -1.9487 H 1 LIG1 0.0278 41 H -1.0550 0.8393 -0.2758 H 1 LIG1 0.0278 42 H -4.3473 1.6969 0.0366 H 1 LIG1 0.0639 43 H -3.9073 5.9651 0.5459 H 1 LIG1 0.0636 44 H 5.2169 4.5173 -0.2703 H 1 LIG1 0.0636 45 H 1.9368 5.7845 0.2275 H 1 LIG1 0.0644 46 H 4.0497 1.1052 -2.5976 H 1 LIG1 0.0633 47 H 2.1982 5.6076 2.7912 H 1 LIG1 0.0294 48 H 2.8570 4.0156 2.5461 H 1 LIG1 0.0294 49 H 4.0171 6.5046 0.1360 H 1 LIG1 0.2102 50 H -6.1898 3.0146 0.5609 H 1 LIG1 0.1551 51 H -8.1458 3.9907 -0.2101 H 1 LIG1 0.0625 52 H -8.0253 4.6230 5.3350 H 1 LIG1 0.0278 53 H -6.5533 4.2306 4.4576 H 1 LIG1 0.0278 54 H -7.2072 5.8767 4.4066 H 1 LIG1 0.0278 55 H -10.1060 4.2313 4.3478 H 1 LIG1 0.0620 56 H -10.5353 3.4911 0.1371 H 1 LIG1 0.0618 57 H -11.5216 3.6148 2.4167 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 3 5 1 5 3 6 1 6 4 7 ar 7 4 8 ar 8 5 9 ar 9 5 10 ar 10 6 11 1 11 6 33 1 12 6 34 1 13 7 12 1 14 7 13 ar 15 8 14 ar 16 8 35 1 17 9 15 ar 18 9 16 1 19 10 17 ar 20 10 36 1 21 11 18 1 22 11 37 1 23 11 38 1 24 12 39 1 25 12 40 1 26 12 41 1 27 13 19 ar 28 13 42 1 29 14 19 ar 30 14 43 1 31 15 20 ar 32 15 44 1 33 16 18 1 34 16 21 1 35 16 45 1 36 17 20 ar 37 17 46 1 38 18 47 1 39 18 48 1 40 19 22 1 41 20 23 1 42 21 49 1 43 22 24 am 44 22 50 1 45 24 25 2 46 24 26 1 47 26 27 ar 48 26 28 ar 49 27 29 1 50 27 30 ar 51 28 31 ar 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 32 ar 57 30 55 1 58 31 32 ar 59 31 56 1 60 32 57 1 @MOLECULE TOLVAPTAN 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0702 2.5066 0.5704 C.2 1 LIG1 0.2511 2 O 0.5839 1.5843 1.2055 O.2 1 LIG1 -0.2696 3 N 0.7637 3.3040 -0.2846 N.am 1 LIG1 -0.2671 4 C -1.3970 2.7716 0.7546 C.ar 1 LIG1 0.0402 5 C 2.1385 3.0497 -0.5324 C.ar 1 LIG1 0.0423 6 C 0.2099 4.5129 -0.9115 C.3 1 LIG1 0.0202 7 C -2.3591 2.3235 -0.1876 C.ar 1 LIG1 -0.0366 8 C -1.8238 3.4576 1.9106 C.ar 1 LIG1 -0.0476 9 C 3.1409 3.9240 -0.0365 C.ar 1 LIG1 0.0036 10 C 2.4932 1.9275 -1.3139 C.ar 1 LIG1 -0.0385 11 C 0.4227 5.7595 -0.0404 C.3 1 LIG1 -0.0341 12 C -1.9572 1.5393 -1.4282 C.3 1 LIG1 -0.0389 13 C -3.7255 2.6000 0.0313 C.ar 1 LIG1 -0.0368 14 C -3.1882 3.7290 2.1208 C.ar 1 LIG1 -0.0397 15 C 4.4946 3.6493 -0.3501 C.ar 1 LIG1 -0.0360 16 C 2.7672 5.1181 0.8510 C.3 1 LIG1 0.0820 17 C 3.8423 1.6678 -1.6119 C.ar 1 LIG1 -0.0416 18 C 1.8972 6.1646 0.1264 C.3 1 LIG1 -0.0212 19 C -4.1496 3.3142 1.1703 C.ar 1 LIG1 0.0340 20 C 4.8426 2.5311 -1.1318 C.ar 1 LIG1 0.0414 21 O 3.8883 5.7961 1.3850 O.3 1 LIG1 -0.3871 22 N -5.5457 3.5343 1.3184 N.am 1 LIG1 -0.2815 23 CL 6.4993 2.2177 -1.4978 Cl 1 LIG1 -0.0835 24 C -6.1783 4.4930 2.0214 C.2 1 LIG1 0.2485 25 O -5.6183 5.3662 2.6840 O.2 1 LIG1 -0.2698 26 C -7.6806 4.4239 1.9503 C.ar 1 LIG1 0.0399 27 C -8.4977 4.5630 3.1079 C.ar 1 LIG1 -0.0383 28 C -8.3006 4.2477 0.6900 C.ar 1 LIG1 -0.0494 29 C -7.9118 4.7425 4.5011 C.3 1 LIG1 -0.0390 30 C -9.9032 4.5177 2.9790 C.ar 1 LIG1 -0.0581 31 C -9.7021 4.2019 0.5748 C.ar 1 LIG1 -0.0610 32 C -10.5044 4.3372 1.7204 C.ar 1 LIG1 -0.0615 33 H 0.6927 4.6630 -1.8785 H 1 LIG1 0.0469 34 H -0.8478 4.4068 -1.1485 H 1 LIG1 0.0469 35 H -1.1011 3.7834 2.6450 H 1 LIG1 0.0626 36 H 1.7279 1.2661 -1.6936 H 1 LIG1 0.0637 37 H -0.1141 6.5935 -0.4935 H 1 LIG1 0.0281 38 H -0.0325 5.6125 0.9395 H 1 LIG1 0.0281 39 H -2.8309 1.2096 -1.9910 H 1 LIG1 0.0278 40 H -1.3456 2.1514 -2.0912 H 1 LIG1 0.0278 41 H -1.3866 0.6518 -1.1529 H 1 LIG1 0.0278 42 H -4.4592 2.2617 -0.6863 H 1 LIG1 0.0639 43 H -3.4739 4.2441 3.0248 H 1 LIG1 0.0636 44 H 5.2891 4.2857 0.0092 H 1 LIG1 0.0636 45 H 2.2195 4.7308 1.7114 H 1 LIG1 0.0644 46 H 4.1076 0.8093 -2.2112 H 1 LIG1 0.0633 47 H 2.3375 6.4181 -0.8389 H 1 LIG1 0.0294 48 H 1.8997 7.0889 0.7066 H 1 LIG1 0.0294 49 H 4.3608 6.2002 0.6735 H 1 LIG1 0.2102 50 H -6.1414 2.9300 0.7718 H 1 LIG1 0.1551 51 H -7.7040 4.1558 -0.2063 H 1 LIG1 0.0625 52 H -8.6750 4.6256 5.2710 H 1 LIG1 0.0278 53 H -7.1346 4.0030 4.6958 H 1 LIG1 0.0278 54 H -7.4811 5.7383 4.6077 H 1 LIG1 0.0278 55 H -10.5320 4.6199 3.8515 H 1 LIG1 0.0620 56 H -10.1611 4.0678 -0.3937 H 1 LIG1 0.0618 57 H -11.5805 4.3041 1.6345 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 3 5 1 5 3 6 1 6 4 7 ar 7 4 8 ar 8 5 9 ar 9 5 10 ar 10 6 11 1 11 6 33 1 12 6 34 1 13 7 12 1 14 7 13 ar 15 8 14 ar 16 8 35 1 17 9 15 ar 18 9 16 1 19 10 17 ar 20 10 36 1 21 11 18 1 22 11 37 1 23 11 38 1 24 12 39 1 25 12 40 1 26 12 41 1 27 13 19 ar 28 13 42 1 29 14 19 ar 30 14 43 1 31 15 20 ar 32 15 44 1 33 16 18 1 34 16 21 1 35 16 45 1 36 17 20 ar 37 17 46 1 38 18 47 1 39 18 48 1 40 19 22 1 41 20 23 1 42 21 49 1 43 22 24 am 44 22 50 1 45 24 25 2 46 24 26 1 47 26 27 ar 48 26 28 ar 49 27 29 1 50 27 30 ar 51 28 31 ar 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 32 ar 57 30 55 1 58 31 32 ar 59 31 56 1 60 32 57 1 @MOLECULE BESIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL 0.5108 0.7146 2.2441 Cl 1 LIG1 -0.0794 2 C 0.2192 1.8272 0.9428 C.ar 1 LIG1 0.0889 3 C 1.2942 2.4602 0.2472 C.ar 1 LIG1 0.0735 4 C -1.1250 2.1483 0.6175 C.ar 1 LIG1 0.0860 5 N 2.6578 2.1365 0.4496 N.ar 1 LIG1 -0.3414 6 C 0.9937 3.4732 -0.7057 C.ar 1 LIG1 0.0503 7 C -1.3988 3.1125 -0.3712 C.ar 1 LIG1 0.1465 8 N -2.2123 1.5393 1.2628 N.pl3 1 LIG1 -0.3250 9 C 3.6426 3.0257 0.0353 C.ar 1 LIG1 0.0232 10 C 2.9339 0.6945 0.4042 C.3 1 LIG1 0.0347 11 C 2.0858 4.2565 -1.3619 C.ar 1 LIG1 0.2035 12 C -0.3479 3.7799 -1.0159 C.ar 1 LIG1 -0.0117 13 F -2.6791 3.4233 -0.6894 F 1 LIG1 -0.2035 14 C -2.5189 2.0035 2.6104 C.3 1 LIG1 0.0275 15 C -2.5912 0.2235 0.7595 C.3 1 LIG1 0.0124 16 C 3.4620 4.0562 -0.8255 C.ar 1 LIG1 0.1220 17 C 4.3340 0.1171 0.2831 C.3 1 LIG1 -0.0302 18 C 3.5942 0.0333 1.5944 C.3 1 LIG1 -0.0302 19 O 1.8414 5.0504 -2.2722 O.2 1 LIG1 -0.2863 20 C -3.9362 2.5999 2.6809 C.3 1 LIG1 0.0207 21 C -3.8872 -0.3392 1.3686 C.3 1 LIG1 -0.0372 22 C 4.5992 4.9105 -1.1965 C.2 1 LIG1 0.3420 23 N -4.0558 3.3435 3.9208 N.3 1 LIG1 -0.3259 24 C -5.0641 1.5502 2.6443 C.3 1 LIG1 -0.0362 25 C -5.0658 0.6497 1.3962 C.3 1 LIG1 -0.0502 26 O 5.7882 4.5266 -0.6425 O.3 1 LIG1 -0.4770 27 O 4.5404 5.8911 -1.9363 O.2 1 LIG1 -0.2449 28 H 4.5927 2.8270 0.5066 H 1 LIG1 0.0819 29 H 2.1503 0.1451 -0.1158 H 1 LIG1 0.0528 30 H -0.5881 4.5399 -1.7456 H 1 LIG1 0.0654 31 H -2.4081 1.1822 3.3195 H 1 LIG1 0.0479 32 H -1.7894 2.7612 2.9028 H 1 LIG1 0.0479 33 H -2.7184 0.3039 -0.3210 H 1 LIG1 0.0464 34 H -1.7746 -0.4804 0.9218 H 1 LIG1 0.0464 35 H 4.4425 -0.8077 -0.2796 H 1 LIG1 0.0286 36 H 5.2000 0.7730 0.2486 H 1 LIG1 0.0286 37 H 3.9363 0.6750 2.4040 H 1 LIG1 0.0286 38 H 3.2208 -0.9424 1.8982 H 1 LIG1 0.0286 39 H -4.0698 3.3083 1.8621 H 1 LIG1 0.0474 40 H -4.1748 -1.2141 0.7849 H 1 LIG1 0.0280 41 H -3.6947 -0.7136 2.3747 H 1 LIG1 0.0280 42 H -4.9822 3.7398 3.9903 H 1 LIG1 0.1185 43 H -3.9542 2.7151 4.7049 H 1 LIG1 0.1185 44 H -5.0213 0.9236 3.5366 H 1 LIG1 0.0281 45 H -6.0236 2.0672 2.6909 H 1 LIG1 0.0281 46 H -5.0908 1.2480 0.4845 H 1 LIG1 0.0266 47 H -5.9921 0.0743 1.4029 H 1 LIG1 0.0266 48 H 6.4990 5.0929 -0.9009 H 1 LIG1 0.2954 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 ar 6 4 7 ar 7 4 8 1 8 5 9 ar 9 5 10 1 10 6 11 ar 11 6 12 ar 12 7 12 ar 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 ar 17 9 28 1 18 10 17 1 19 10 18 1 20 10 29 1 21 11 16 ar 22 11 19 2 23 12 30 1 24 14 20 1 25 14 31 1 26 14 32 1 27 15 21 1 28 15 33 1 29 15 34 1 30 16 22 1 31 17 18 1 32 17 35 1 33 17 36 1 34 18 37 1 35 18 38 1 36 20 23 1 37 20 24 1 38 20 39 1 39 21 25 1 40 21 40 1 41 21 41 1 42 22 26 1 43 22 27 2 44 23 42 1 45 23 43 1 46 24 25 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE BESIFLOXACIN 48 51 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CL -0.1376 0.2468 -0.2792 Cl 1 LIG1 -0.0794 2 C 0.1708 1.7613 0.5131 C.ar 1 LIG1 0.0889 3 C 1.3912 2.4757 0.3145 C.ar 1 LIG1 0.0735 4 C -0.8608 2.3140 1.3143 C.ar 1 LIG1 0.0860 5 N 2.4971 1.9566 -0.4015 N.ar 1 LIG1 -0.3414 6 C 1.5164 3.7828 0.8611 C.ar 1 LIG1 0.0503 7 C -0.6882 3.5878 1.8972 C.ar 1 LIG1 0.1465 8 N -2.0487 1.5925 1.5283 N.pl3 1 LIG1 -0.3250 9 C 3.4811 2.8216 -0.8658 C.ar 1 LIG1 0.0232 10 C 2.8736 0.5948 0.0003 C.3 1 LIG1 0.0347 11 C 2.7195 4.6228 0.5718 C.ar 1 LIG1 0.2035 12 C 0.4832 4.3199 1.6571 C.ar 1 LIG1 -0.0117 13 F -1.6522 4.1275 2.6814 F 1 LIG1 -0.2035 14 C -3.2850 2.2131 1.0510 C.3 1 LIG1 0.0275 15 C -1.9880 0.6811 2.6670 C.3 1 LIG1 0.0124 16 C 3.6637 4.1001 -0.4563 C.ar 1 LIG1 0.1220 17 C 2.9042 -0.4993 -1.0444 C.3 1 LIG1 -0.0302 18 C 4.1892 -0.0566 -0.3911 C.3 1 LIG1 -0.0302 19 O 2.8896 5.7061 1.1341 O.2 1 LIG1 -0.2863 20 C -4.3197 2.5175 2.1538 C.3 1 LIG1 0.0207 21 C -3.1459 -0.3264 2.7184 C.3 1 LIG1 -0.0372 22 C 4.7608 4.9011 -1.0179 C.2 1 LIG1 0.3420 23 N -5.2332 3.5193 1.6365 N.3 1 LIG1 -0.3259 24 C -5.1569 1.2830 2.5417 C.3 1 LIG1 -0.0362 25 C -4.4036 0.2475 3.3878 C.3 1 LIG1 -0.0502 26 O 5.5496 4.2218 -1.9036 O.3 1 LIG1 -0.4770 27 O 4.9932 6.0779 -0.7470 O.2 1 LIG1 -0.2449 28 H 4.0883 2.3701 -1.6351 H 1 LIG1 0.0819 29 H 2.4998 0.3441 0.9921 H 1 LIG1 0.0528 30 H 0.5736 5.3063 2.0891 H 1 LIG1 0.0654 31 H -3.0314 3.1360 0.5261 H 1 LIG1 0.0479 32 H -3.7256 1.5638 0.2937 H 1 LIG1 0.0479 33 H -1.0536 0.1222 2.5997 H 1 LIG1 0.0464 34 H -1.9333 1.2521 3.5948 H 1 LIG1 0.0464 35 H 2.5084 -1.4732 -0.7638 H 1 LIG1 0.0286 36 H 2.7455 -0.2123 -2.0821 H 1 LIG1 0.0286 37 H 4.9020 0.4726 -1.0180 H 1 LIG1 0.0286 38 H 4.6367 -0.7414 0.3262 H 1 LIG1 0.0286 39 H -3.8362 2.9425 3.0338 H 1 LIG1 0.0474 40 H -3.3690 -0.7219 1.7265 H 1 LIG1 0.0280 41 H -2.8182 -1.1799 3.3126 H 1 LIG1 0.0280 42 H -5.9057 3.7661 2.3485 H 1 LIG1 0.1185 43 H -4.7222 4.3631 1.4193 H 1 LIG1 0.1185 44 H -6.0289 1.6016 3.1151 H 1 LIG1 0.0281 45 H -5.5513 0.8044 1.6440 H 1 LIG1 0.0281 46 H -5.0858 -0.5739 3.6091 H 1 LIG1 0.0266 47 H -4.1405 0.6825 4.3528 H 1 LIG1 0.0266 48 H 6.2458 4.7618 -2.2449 H 1 LIG1 0.2954 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 6 ar 6 4 7 ar 7 4 8 1 8 5 9 ar 9 5 10 1 10 6 11 ar 11 6 12 ar 12 7 12 ar 13 7 13 1 14 8 14 1 15 8 15 1 16 9 16 ar 17 9 28 1 18 10 17 1 19 10 18 1 20 10 29 1 21 11 16 ar 22 11 19 2 23 12 30 1 24 14 20 1 25 14 31 1 26 14 32 1 27 15 21 1 28 15 33 1 29 15 34 1 30 16 22 1 31 17 18 1 32 17 35 1 33 17 36 1 34 18 37 1 35 18 38 1 36 20 23 1 37 20 24 1 38 20 39 1 39 21 25 1 40 21 40 1 41 21 41 1 42 22 26 1 43 22 27 2 44 23 42 1 45 23 43 1 46 24 25 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 @MOLECULE PRASUGREL 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.1652 2.0265 0.1226 C.ar 1 LIG1 -0.0195 2 C 3.4238 2.0823 -0.4028 C.ar 1 LIG1 -0.0011 3 C 1.4891 0.6957 0.2451 C.3 1 LIG1 0.0259 4 C 4.1499 0.8814 -0.9136 C.3 1 LIG1 -0.0082 5 N 2.0567 -0.3982 -0.5613 N.3 1 LIG1 -0.2846 6 C 3.5173 -0.4334 -0.3898 C.3 1 LIG1 0.0047 7 S 4.0560 3.7030 -0.4089 S.2 1 LIG1 -0.0559 8 C 2.5829 4.3167 0.3046 C.ar 1 LIG1 0.1697 9 C 1.6776 3.3024 0.5304 C.ar 1 LIG1 -0.0071 10 O 2.6020 5.6578 0.5106 O.3 1 LIG1 -0.4187 11 C 1.6238 6.3113 1.1773 C.2 1 LIG1 0.3097 12 O 0.6237 5.8224 1.7029 O.2 1 LIG1 -0.2507 13 C 1.8825 7.8110 1.2343 C.3 1 LIG1 0.0337 14 C 1.4373 -1.7474 -0.4318 C.3 1 LIG1 0.0977 15 C -0.0373 -1.8897 -0.8974 C.2 1 LIG1 0.1579 16 C -0.6447 -3.2685 -0.8435 C.3 1 LIG1 0.0195 17 C -1.3248 -3.7803 -2.0960 C.3 1 LIG1 -0.0428 18 C -0.0079 -4.3719 -1.6616 C.3 1 LIG1 -0.0428 19 O -0.7131 -0.9481 -1.3111 O.2 1 LIG1 -0.2951 20 C 1.5316 -2.3689 0.9395 C.ar 1 LIG1 0.0121 21 C 0.6915 -2.0414 2.0409 C.ar 1 LIG1 0.1285 22 C 0.8497 -2.6663 3.2933 C.ar 1 LIG1 -0.0261 23 C 1.8494 -3.6348 3.4826 C.ar 1 LIG1 -0.0590 24 C 2.5286 -3.3485 1.1629 C.ar 1 LIG1 -0.0539 25 C 2.6912 -3.9763 2.4120 C.ar 1 LIG1 -0.0613 26 F -0.2915 -1.1184 1.9081 F 1 LIG1 -0.2051 27 H 0.4319 0.8178 0.0181 H 1 LIG1 0.0476 28 H 1.5374 0.4116 1.2949 H 1 LIG1 0.0476 29 H 4.1226 0.8890 -2.0037 H 1 LIG1 0.0331 30 H 5.2012 0.9278 -0.6290 H 1 LIG1 0.0331 31 H 3.9508 -1.2771 -0.9282 H 1 LIG1 0.0430 32 H 3.7579 -0.5734 0.6656 H 1 LIG1 0.0430 33 H 0.6977 3.4173 0.9687 H 1 LIG1 0.0663 34 H 1.0816 8.3177 1.7732 H 1 LIG1 0.0342 35 H 2.8243 8.0134 1.7443 H 1 LIG1 0.0342 36 H 1.9367 8.2242 0.2271 H 1 LIG1 0.0342 37 H 1.9985 -2.3835 -1.1165 H 1 LIG1 0.0593 38 H -1.1280 -3.5403 0.0926 H 1 LIG1 0.0378 39 H -2.2154 -4.3917 -1.9669 H 1 LIG1 0.0272 40 H -1.3199 -3.1499 -2.9837 H 1 LIG1 0.0272 41 H 0.8664 -4.1345 -2.2650 H 1 LIG1 0.0272 42 H -0.0214 -5.3750 -1.2404 H 1 LIG1 0.0272 43 H 0.1979 -2.3998 4.1121 H 1 LIG1 0.0646 44 H 1.9692 -4.1130 4.4437 H 1 LIG1 0.0618 45 H 3.1905 -3.6272 0.3559 H 1 LIG1 0.0622 46 H 3.4632 -4.7196 2.5472 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 2 ar 3 1 9 ar 4 2 4 1 5 2 7 ar 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 14 1 14 6 31 1 15 6 32 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 33 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 20 1 28 14 37 1 29 15 16 1 30 15 19 2 31 16 17 1 32 16 18 1 33 16 38 1 34 17 18 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 20 21 ar 40 20 24 ar 41 21 22 ar 42 21 26 1 43 22 23 ar 44 22 43 1 45 23 25 ar 46 23 44 1 47 24 25 ar 48 24 45 1 49 25 46 1 @MOLECULE PRASUGREL 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.7216 1.4887 -0.0961 C.ar 1 LIG1 -0.0195 2 C 2.0504 1.9118 -1.2066 C.ar 1 LIG1 -0.0011 3 C 2.9846 0.0228 0.0743 C.3 1 LIG1 0.0259 4 C 1.5149 0.9794 -2.2428 C.3 1 LIG1 -0.0082 5 N 2.1379 -0.9111 -0.6860 N.3 1 LIG1 -0.2846 6 C 2.1159 -0.4465 -2.0907 C.3 1 LIG1 0.0047 7 S 1.8838 3.6427 -1.2467 S.2 1 LIG1 -0.0559 8 C 2.7350 3.7939 0.2727 C.ar 1 LIG1 0.1697 9 C 3.1181 2.5611 0.7550 C.ar 1 LIG1 -0.0071 10 O 2.8620 5.0777 0.6936 O.3 1 LIG1 -0.4187 11 C 3.3817 5.4068 1.8978 C.2 1 LIG1 0.3097 12 O 3.7807 4.6390 2.7735 O.2 1 LIG1 -0.2507 13 C 3.4317 6.9155 2.0994 C.3 1 LIG1 0.0337 14 C 0.7808 -1.0527 -0.0855 C.3 1 LIG1 0.0977 15 C -0.2246 -1.9364 -0.8686 C.2 1 LIG1 0.1579 16 C -0.0066 -3.4311 -0.9328 C.3 1 LIG1 0.0195 17 C -0.2385 -4.1065 -2.2692 C.3 1 LIG1 -0.0428 18 C 1.1583 -4.0039 -1.7136 C.3 1 LIG1 -0.0428 19 O -1.2156 -1.4445 -1.4065 O.2 1 LIG1 -0.2951 20 C 0.7421 -1.6087 1.3101 C.ar 1 LIG1 0.0121 21 C 1.5950 -2.6471 1.7733 C.ar 1 LIG1 0.1285 22 C 1.5132 -3.1238 3.0962 C.ar 1 LIG1 -0.0261 23 C 0.5791 -2.5757 3.9914 C.ar 1 LIG1 -0.0590 24 C -0.1875 -1.0748 2.2345 C.ar 1 LIG1 -0.0539 25 C -0.2735 -1.5473 3.5576 C.ar 1 LIG1 -0.0613 26 F 2.5093 -3.2054 0.9446 F 1 LIG1 -0.2051 27 H 4.0127 -0.1725 -0.2332 H 1 LIG1 0.0476 28 H 2.9737 -0.2326 1.1334 H 1 LIG1 0.0476 29 H 0.4284 0.9385 -2.1616 H 1 LIG1 0.0331 30 H 1.7306 1.3653 -3.2393 H 1 LIG1 0.0331 31 H 1.5865 -1.1396 -2.7430 H 1 LIG1 0.0430 32 H 3.1443 -0.4399 -2.4557 H 1 LIG1 0.0430 33 H 3.6647 2.3831 1.6688 H 1 LIG1 0.0663 34 H 3.8551 7.1580 3.0742 H 1 LIG1 0.0342 35 H 4.0480 7.3799 1.3295 H 1 LIG1 0.0342 36 H 2.4285 7.3381 2.0434 H 1 LIG1 0.0342 37 H 0.3491 -0.0521 -0.0490 H 1 LIG1 0.0593 38 H -0.3557 -3.9916 -0.0680 H 1 LIG1 0.0378 39 H -0.7111 -5.0865 -2.2588 H 1 LIG1 0.0272 40 H -0.4753 -3.4868 -3.1325 H 1 LIG1 0.0272 41 H 1.8454 -3.3273 -2.2139 H 1 LIG1 0.0272 42 H 1.6124 -4.9140 -1.3274 H 1 LIG1 0.0272 43 H 2.1718 -3.9146 3.4235 H 1 LIG1 0.0646 44 H 0.5176 -2.9422 5.0056 H 1 LIG1 0.0618 45 H -0.8530 -0.2832 1.9219 H 1 LIG1 0.0622 46 H -0.9945 -1.1193 4.2386 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 2 ar 3 1 9 ar 4 2 4 1 5 2 7 ar 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 14 1 14 6 31 1 15 6 32 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 33 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 20 1 28 14 37 1 29 15 16 1 30 15 19 2 31 16 17 1 32 16 18 1 33 16 38 1 34 17 18 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 20 21 ar 40 20 24 ar 41 21 22 ar 42 21 26 1 43 22 23 ar 44 22 43 1 45 23 25 ar 46 23 44 1 47 24 25 ar 48 24 45 1 49 25 46 1 @MOLECULE VIGABATRIN 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.9198 0.4674 -0.4600 C.2 1 LIG1 -0.1012 2 C -0.1310 0.3450 0.3688 C.2 1 LIG1 -0.0745 3 C -1.3198 -0.5929 0.2091 C.3 1 LIG1 0.0236 4 C -1.3021 -1.4428 -1.0802 C.3 1 LIG1 -0.0241 5 C -2.3970 -2.5287 -1.1143 C.3 1 LIG1 0.0465 6 C -2.3334 -3.4135 -2.3620 C.2 1 LIG1 0.3048 7 O -1.5055 -3.2792 -3.2611 O.2 1 LIG1 -0.2510 8 O -3.3124 -4.3619 -2.3402 O.3 1 LIG1 -0.4806 9 N -2.5413 0.1880 0.2617 N.3 1 LIG1 -0.3240 10 H 1.7105 1.1690 -0.2388 H 1 LIG1 0.0532 11 H 1.0162 -0.1155 -1.3633 H 1 LIG1 0.0532 12 H -0.1506 0.9668 1.2522 H 1 LIG1 0.0582 13 H -1.3155 -1.2625 1.0699 H 1 LIG1 0.0502 14 H -1.3875 -0.7952 -1.9549 H 1 LIG1 0.0288 15 H -0.3354 -1.9427 -1.1588 H 1 LIG1 0.0288 16 H -2.3101 -3.1681 -0.2351 H 1 LIG1 0.0378 17 H -3.3856 -2.0707 -1.0754 H 1 LIG1 0.0378 18 H -3.2875 -4.9167 -3.1044 H 1 LIG1 0.2951 19 H -3.3382 -0.4218 0.1481 H 1 LIG1 0.1188 20 H -2.6354 0.6107 1.1741 H 1 LIG1 0.1188 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 9 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 2 16 6 8 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE VIGABATRIN 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4889 1.1720 0.5226 C.2 1 LIG1 -0.1012 2 C -0.2330 0.7060 -0.5115 C.2 1 LIG1 -0.0745 3 C -1.4762 -0.1721 -0.4405 C.3 1 LIG1 0.0236 4 C -1.2575 -1.5016 -1.1866 C.3 1 LIG1 -0.0241 5 C -2.5634 -2.2795 -1.4469 C.3 1 LIG1 0.0465 6 C -2.3503 -3.5741 -2.2356 C.2 1 LIG1 0.3048 7 O -1.2543 -3.9706 -2.6270 O.2 1 LIG1 -0.2510 8 O -3.5320 -4.2215 -2.4426 O.3 1 LIG1 -0.4806 9 N -1.8795 -0.4488 0.9284 N.3 1 LIG1 -0.3240 10 H 1.3561 1.7922 0.3499 H 1 LIG1 0.0532 11 H 0.2366 0.9482 1.5484 H 1 LIG1 0.0532 12 H 0.0831 0.9727 -1.5096 H 1 LIG1 0.0582 13 H -2.2839 0.3790 -0.9233 H 1 LIG1 0.0502 14 H -0.7868 -1.2895 -2.1482 H 1 LIG1 0.0288 15 H -0.5489 -2.1234 -0.6362 H 1 LIG1 0.0288 16 H -3.0454 -2.5335 -0.5024 H 1 LIG1 0.0378 17 H -3.2632 -1.6518 -1.9996 H 1 LIG1 0.0378 18 H -3.4180 -5.0237 -2.9283 H 1 LIG1 0.2951 19 H -2.6937 -1.0461 0.9278 H 1 LIG1 0.1188 20 H -2.1589 0.4121 1.3768 H 1 LIG1 0.1188 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 9 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 2 16 6 8 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE BEPOTASTINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6451 2.0457 -1.0798 C.ar 1 LIG1 -0.0585 2 C 0.5663 0.6655 -0.8142 C.ar 1 LIG1 -0.0375 3 C 1.7464 2.7690 -0.5843 C.ar 1 LIG1 -0.0436 4 C 1.5962 0.0631 -0.0592 C.ar 1 LIG1 0.0744 5 C 2.7235 2.0767 0.1576 C.ar 1 LIG1 0.0280 6 N 2.6573 0.7535 0.4177 N.ar 1 LIG1 -0.2569 7 C 1.5653 -1.4260 0.2480 C.3 1 LIG1 0.1257 8 O 0.2859 -1.8055 0.7498 O.3 1 LIG1 -0.3625 9 C 1.9792 -2.2357 -0.9753 C.ar 1 LIG1 -0.0129 10 C 1.0129 -2.6920 -1.8988 C.ar 1 LIG1 -0.0544 11 C 1.4069 -3.4272 -3.0336 C.ar 1 LIG1 -0.0430 12 C 2.7697 -3.7047 -3.2554 C.ar 1 LIG1 0.0410 13 C 3.3441 -2.5095 -1.2073 C.ar 1 LIG1 -0.0544 14 C 3.7382 -3.2442 -2.3425 C.ar 1 LIG1 -0.0430 15 CL 3.2525 -4.6048 -4.6459 Cl 1 LIG1 -0.0835 16 C 0.2384 -3.0555 1.4297 C.3 1 LIG1 0.0623 17 C 0.6355 -2.8938 2.9052 C.3 1 LIG1 -0.0137 18 C 0.4049 -4.2045 3.6776 C.3 1 LIG1 0.0012 19 N -1.0008 -4.6122 3.5972 N.3 1 LIG1 -0.3021 20 C -1.2018 -3.5759 1.3651 C.3 1 LIG1 -0.0137 21 C -1.3601 -4.8612 2.1961 C.3 1 LIG1 0.0012 22 C -1.1893 -5.8132 4.4111 C.3 1 LIG1 -0.0006 23 C -2.6755 -6.1094 4.6819 C.3 1 LIG1 -0.0301 24 C -2.8587 -7.2654 5.6789 C.3 1 LIG1 0.0459 25 C -4.3325 -7.5838 5.9266 C.2 1 LIG1 0.3047 26 O -4.9387 -6.6178 6.6743 O.3 1 LIG1 -0.4806 27 O -4.8839 -8.5950 5.4988 O.2 1 LIG1 -0.2510 28 H -0.1250 2.5402 -1.6532 H 1 LIG1 0.0619 29 H -0.2656 0.0821 -1.1802 H 1 LIG1 0.0636 30 H 1.8407 3.8289 -0.7682 H 1 LIG1 0.0633 31 H 3.5819 2.5998 0.5525 H 1 LIG1 0.0829 32 H 2.3029 -1.6090 1.0313 H 1 LIG1 0.0713 33 H -0.0343 -2.4802 -1.7395 H 1 LIG1 0.0622 34 H 0.6626 -3.7759 -3.7342 H 1 LIG1 0.0632 35 H 4.0935 -2.1548 -0.5145 H 1 LIG1 0.0622 36 H 4.7843 -3.4522 -2.5127 H 1 LIG1 0.0632 37 H 0.8903 -3.7863 0.9481 H 1 LIG1 0.0597 38 H 1.6815 -2.6013 2.9923 H 1 LIG1 0.0302 39 H 0.0514 -2.0930 3.3609 H 1 LIG1 0.0302 40 H 1.0491 -4.9936 3.2860 H 1 LIG1 0.0427 41 H 0.6837 -4.0533 4.7213 H 1 LIG1 0.0427 42 H -1.8901 -2.8146 1.7351 H 1 LIG1 0.0302 43 H -1.4798 -3.7674 0.3284 H 1 LIG1 0.0302 44 H -0.7389 -5.6577 1.7834 H 1 LIG1 0.0427 45 H -2.3947 -5.1928 2.1210 H 1 LIG1 0.0427 46 H -0.6998 -6.6706 3.9463 H 1 LIG1 0.0427 47 H -0.7015 -5.6613 5.3751 H 1 LIG1 0.0427 48 H -3.1558 -5.2103 5.0714 H 1 LIG1 0.0283 49 H -3.1904 -6.3600 3.7545 H 1 LIG1 0.0283 50 H -2.3649 -8.1628 5.3038 H 1 LIG1 0.0378 51 H -2.3853 -7.0229 6.6311 H 1 LIG1 0.0378 52 H -5.8503 -6.8089 6.8322 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 28 1 4 2 4 ar 5 2 29 1 6 3 5 ar 7 3 30 1 8 4 6 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 7 8 1 13 7 9 1 14 7 32 1 15 8 16 1 16 9 10 ar 17 9 13 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 35 1 26 14 36 1 27 16 17 1 28 16 20 1 29 16 37 1 30 17 18 1 31 17 38 1 32 17 39 1 33 18 19 1 34 18 40 1 35 18 41 1 36 19 21 1 37 19 22 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE BEPOTASTINE 52 54 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 2.0421 1.9395 -1.2765 C.ar 1 LIG1 -0.0585 2 C 2.0619 0.6930 -0.6229 C.ar 1 LIG1 -0.0375 3 C 0.8428 2.3727 -1.8726 C.ar 1 LIG1 -0.0436 4 C 0.8757 -0.0722 -0.5913 C.ar 1 LIG1 0.0744 5 C -0.2877 1.5365 -1.7877 C.ar 1 LIG1 0.0280 6 N -0.2790 0.3395 -1.1634 N.ar 1 LIG1 -0.2569 7 C 0.8440 -1.4291 0.0953 C.3 1 LIG1 0.1257 8 O 1.3936 -1.3318 1.4100 O.3 1 LIG1 -0.3625 9 C 1.5565 -2.4749 -0.7532 C.ar 1 LIG1 -0.0129 10 C 2.9273 -2.7525 -0.5562 C.ar 1 LIG1 -0.0544 11 C 3.5785 -3.7136 -1.3534 C.ar 1 LIG1 -0.0430 12 C 2.8652 -4.3981 -2.3564 C.ar 1 LIG1 0.0410 13 C 0.8491 -3.1577 -1.7657 C.ar 1 LIG1 -0.0544 14 C 1.5005 -4.1186 -2.5631 C.ar 1 LIG1 -0.0430 15 CL 3.6633 -5.5755 -3.3329 Cl 1 LIG1 -0.0835 16 C 0.8236 -2.1287 2.4508 C.3 1 LIG1 0.0623 17 C -0.5492 -1.6050 2.9025 C.3 1 LIG1 -0.0137 18 C -1.0932 -2.4564 4.0631 C.3 1 LIG1 0.0012 19 N -1.2046 -3.8636 3.6657 N.3 1 LIG1 -0.3021 20 C 0.7285 -3.6335 2.1442 C.3 1 LIG1 -0.0137 21 C 0.1269 -4.3905 3.3411 C.3 1 LIG1 0.0012 22 C -1.8130 -4.6143 4.7643 C.3 1 LIG1 -0.0006 23 C -2.3040 -6.0046 4.3216 C.3 1 LIG1 -0.0301 24 C -3.0963 -6.7144 5.4318 C.3 1 LIG1 0.0459 25 C -3.5587 -8.1078 5.0080 C.2 1 LIG1 0.3047 26 O -4.5669 -8.0479 4.0917 O.3 1 LIG1 -0.4806 27 O -3.0711 -9.1435 5.4540 O.2 1 LIG1 -0.2510 28 H 2.9307 2.5519 -1.3199 H 1 LIG1 0.0619 29 H 2.9661 0.3321 -0.1553 H 1 LIG1 0.0636 30 H 0.7898 3.3230 -2.3828 H 1 LIG1 0.0633 31 H -1.2242 1.8370 -2.2338 H 1 LIG1 0.0829 32 H -0.2030 -1.7258 0.1634 H 1 LIG1 0.0713 33 H 3.4841 -2.2305 0.2081 H 1 LIG1 0.0622 34 H 4.6261 -3.9237 -1.1953 H 1 LIG1 0.0632 35 H -0.1970 -2.9457 -1.9331 H 1 LIG1 0.0622 36 H 0.9523 -4.6395 -3.3343 H 1 LIG1 0.0632 37 H 1.5045 -2.0117 3.2950 H 1 LIG1 0.0597 38 H -0.4635 -0.5644 3.2162 H 1 LIG1 0.0302 39 H -1.2681 -1.6226 2.0839 H 1 LIG1 0.0302 40 H -0.4476 -2.3627 4.9380 H 1 LIG1 0.0427 41 H -2.0747 -2.0761 4.3492 H 1 LIG1 0.0427 42 H 0.1057 -3.8148 1.2681 H 1 LIG1 0.0302 43 H 1.7173 -4.0313 1.9151 H 1 LIG1 0.0302 44 H 0.7845 -4.3120 4.2084 H 1 LIG1 0.0427 45 H 0.0672 -5.4466 3.0824 H 1 LIG1 0.0427 46 H -1.1192 -4.6948 5.6027 H 1 LIG1 0.0427 47 H -2.6786 -4.0594 5.1291 H 1 LIG1 0.0427 48 H -2.9310 -5.8985 3.4348 H 1 LIG1 0.0283 49 H -1.4620 -6.6338 4.0335 H 1 LIG1 0.0283 50 H -2.4811 -6.8072 6.3277 H 1 LIG1 0.0378 51 H -3.9690 -6.1231 5.7116 H 1 LIG1 0.0378 52 H -4.8587 -8.9063 3.8262 H 1 LIG1 0.2951 @BOND 1 1 2 ar 2 1 3 ar 3 1 28 1 4 2 4 ar 5 2 29 1 6 3 5 ar 7 3 30 1 8 4 6 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 7 8 1 13 7 9 1 14 7 32 1 15 8 16 1 16 9 10 ar 17 9 13 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 14 ar 23 12 15 1 24 13 14 ar 25 13 35 1 26 14 36 1 27 16 17 1 28 16 20 1 29 16 37 1 30 17 18 1 31 17 38 1 32 17 39 1 33 18 19 1 34 18 40 1 35 18 41 1 36 19 21 1 37 19 22 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 27 2 54 26 52 1 @MOLECULE CARGLUMIC ACID 23 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CD -0.1984 1.6924 0.1464 C.2 1 GLU1 0.3048 2 CG -0.8119 0.3609 0.5754 C.3 1 GLU1 0.0470 3 CB -0.7204 -0.7012 -0.5379 C.3 1 GLU1 -0.0140 4 CA -1.2965 -2.0789 -0.1355 C.3 1 GLU1 0.1219 5 C -2.8067 -2.1359 0.1206 C.2 1 GLU1 0.3253 6 OE1 1.1639 1.6477 0.1074 O.3 1 GLU1 -0.4806 7 OE2 -0.8572 2.6920 -0.1295 O.2 1 GLU1 -0.2510 8 O -3.5545 -1.2267 -0.2330 O.2 1 GLU1 -0.2489 9 OXT -3.3010 -3.2500 0.7310 O.3 1 GLU1 -0.4793 10 N -0.9397 -3.0901 -1.1265 N.am 1 GLU1 -0.2864 11 C 0.2075 -3.7819 -1.1388 C.2 0 UNK0 0.2977 12 N 0.2690 -4.6523 -2.1456 N.am 0 UNK0 -0.3133 13 O 1.1148 -3.6429 -0.3221 O.2 0 UNK0 -0.2531 14 HG1 -0.2988 0.0106 1.4717 H 1 GLU1 0.0378 15 HG2 -1.8494 0.5373 0.8595 H 1 GLU1 0.0378 16 HB1 -1.2216 -0.3409 -1.4380 H 1 GLU1 0.0294 17 HB2 0.3289 -0.8238 -0.8115 H 1 GLU1 0.0294 18 HA -0.8306 -2.3656 0.8089 H 1 GLU1 0.0615 19 HE1 1.5398 2.4728 -0.1576 H 1 GLU1 0.2951 20 HXT -4.2378 -3.2072 0.8440 H 1 GLU1 0.2951 21 H -1.6256 -3.2808 -1.8414 H 1 GLU1 0.1511 22 H 1.0940 -5.2252 -2.2461 H 0 UNK0 0.1465 23 H -0.4940 -4.7413 -2.7994 H 0 UNK0 0.1465 @BOND 1 1 2 1 2 1 6 1 3 1 7 2 4 2 3 1 5 2 14 1 6 2 15 1 7 3 4 1 8 3 16 1 9 3 17 1 10 4 5 1 11 4 10 1 12 4 18 1 13 5 8 2 14 5 9 1 15 6 19 1 16 9 20 1 17 10 11 am 18 10 21 1 19 11 12 am 20 11 13 2 21 12 22 1 22 12 23 1 @MOLECULE CARGLUMIC ACID 23 22 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 CD -0.0762 1.6326 0.4518 C.2 1 GLU1 0.3048 2 CG -1.1293 0.6164 0.0136 C.3 1 GLU1 0.0470 3 CB -0.5081 -0.7572 -0.3074 C.3 1 GLU1 -0.0140 4 CA -1.5441 -1.8119 -0.7745 C.3 1 GLU1 0.1219 5 C -2.5506 -2.2894 0.2819 C.2 1 GLU1 0.3253 6 OE1 0.7147 2.0394 -0.5818 O.3 1 GLU1 -0.4806 7 OE2 0.0418 2.0420 1.6041 O.2 1 GLU1 -0.2510 8 O -2.3923 -2.0497 1.4771 O.2 1 GLU1 -0.2489 9 OXT -3.6248 -3.0086 -0.1506 O.3 1 GLU1 -0.4793 10 N -0.9319 -2.9534 -1.4616 N.am 1 GLU1 -0.2864 11 C 0.1074 -3.6968 -1.0494 C.2 0 UNK0 0.2977 12 N 0.4440 -4.6329 -1.9357 N.am 0 UNK0 -0.3133 13 O 0.6942 -3.5589 0.0206 O.2 0 UNK0 -0.2531 14 HG1 -1.8718 0.5279 0.8069 H 1 GLU1 0.0378 15 HG2 -1.6517 1.0075 -0.8602 H 1 GLU1 0.0378 16 HB1 0.2382 -0.6270 -1.0929 H 1 GLU1 0.0294 17 HB2 0.0348 -1.1193 0.5669 H 1 GLU1 0.0294 18 HA -2.1475 -1.3291 -1.5436 H 1 GLU1 0.0615 19 HE1 1.3643 2.6675 -0.3063 H 1 GLU1 0.2951 20 HXT -4.1856 -3.2697 0.5634 H 1 GLU1 0.2951 21 H -1.3389 -3.1868 -2.3546 H 1 GLU1 0.1511 22 H 1.2127 -5.2517 -1.7232 H 0 UNK0 0.1465 23 H -0.0574 -4.7262 -2.8059 H 0 UNK0 0.1465 @BOND 1 1 2 1 2 1 6 1 3 1 7 2 4 2 3 1 5 2 14 1 6 2 15 1 7 3 4 1 8 3 16 1 9 3 17 1 10 4 5 1 11 4 10 1 12 4 18 1 13 5 8 2 14 5 9 1 15 6 19 1 16 9 20 1 17 10 11 am 18 10 21 1 19 11 12 am 20 11 13 2 21 12 22 1 22 12 23 1 @MOLECULE PALIPERIDONE PALMITATE 105 109 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.6201 -0.0036 -2.4944 F 1 LIG1 -0.2054 2 C 1.0568 1.1290 -2.0113 C.ar 1 LIG1 0.1270 3 C 0.6399 1.1865 -0.6641 C.ar 1 LIG1 0.0192 4 C 0.8888 2.2502 -2.8605 C.ar 1 LIG1 -0.0256 5 C 0.0622 2.3820 -0.2117 C.ar 1 LIG1 0.1702 6 C 0.3029 3.4442 -2.3788 C.ar 1 LIG1 -0.0464 7 C -0.1135 3.4999 -1.0307 C.ar 1 LIG1 0.0447 8 O -0.4396 2.7560 1.0239 O.2 1 LIG1 -0.3543 9 C -0.7178 4.5330 -0.2819 C.ar 1 LIG1 0.0945 10 N -0.9195 4.0942 0.9620 N.ar 1 LIG1 -0.0818 11 C -1.1189 5.9298 -0.6871 C.3 1 LIG1 0.0075 12 C -2.6316 6.1665 -0.5613 C.3 1 LIG1 -0.0318 13 C -0.3654 7.0103 0.1038 C.3 1 LIG1 -0.0318 14 C -2.9927 7.6115 -0.9477 C.3 1 LIG1 -0.0005 15 C -0.8279 8.4179 -0.3119 C.3 1 LIG1 -0.0005 16 N -2.2729 8.5674 -0.1011 N.3 1 LIG1 -0.3020 17 C -2.7139 9.9205 -0.4389 C.3 1 LIG1 0.0031 18 C -2.3287 10.9457 0.6443 C.3 1 LIG1 -0.0080 19 C -2.8659 12.3384 0.3226 C.ar 1 LIG1 0.0393 20 C -4.2441 12.6562 0.7428 C.ar 1 LIG1 0.2576 21 C -2.1199 13.2887 -0.3051 C.ar 1 LIG1 0.0487 22 O -4.9653 11.8384 1.3172 O.2 1 LIG1 -0.2673 23 N -4.6734 13.9227 0.4655 N.ar 1 LIG1 -0.2935 24 C -0.6938 13.0485 -0.7688 C.3 1 LIG1 -0.0219 25 N -2.6341 14.5579 -0.5760 N.ar 1 LIG1 -0.2346 26 C -3.8392 14.8435 -0.2089 C.ar 1 LIG1 0.1536 27 C -5.9943 14.3999 0.9263 C.3 1 LIG1 0.0280 28 C -4.4737 16.2012 -0.5234 C.3 1 LIG1 0.1603 29 C -6.7859 15.1252 -0.1782 C.3 1 LIG1 -0.0310 30 O -4.4784 17.0585 0.6167 O.3 1 LIG1 -0.4535 31 C -5.9139 16.0509 -1.0446 C.3 1 LIG1 -0.0069 32 C -3.4264 17.8536 0.8933 C.2 1 LIG1 0.3077 33 C -3.6519 18.6738 2.1652 C.3 1 LIG1 0.0450 34 O -2.3915 17.9346 0.2298 O.2 1 LIG1 -0.2508 35 C -2.4573 19.5652 2.5472 C.3 1 LIG1 -0.0430 36 C -2.7166 20.3621 3.8332 C.3 1 LIG1 -0.0526 37 C -1.5280 21.2516 4.2258 C.3 1 LIG1 -0.0530 38 C -1.7859 22.0454 5.5148 C.3 1 LIG1 -0.0531 39 C -0.5958 22.9319 5.9100 C.3 1 LIG1 -0.0531 40 C -0.8533 23.7230 7.2007 C.3 1 LIG1 -0.0531 41 C 0.3374 24.6075 7.5983 C.3 1 LIG1 -0.0531 42 C 0.0801 25.3964 8.8904 C.3 1 LIG1 -0.0531 43 C 1.2713 26.2792 9.2902 C.3 1 LIG1 -0.0531 44 C 1.0136 27.0671 10.5829 C.3 1 LIG1 -0.0531 45 C 2.2048 27.9495 10.9837 C.3 1 LIG1 -0.0531 46 C 1.9464 28.7372 12.2764 C.3 1 LIG1 -0.0533 47 C 3.1373 29.6195 12.6779 C.3 1 LIG1 -0.0559 48 C 2.8791 30.4056 13.9681 C.3 1 LIG1 -0.0653 49 H 0.7610 0.3406 -0.0039 H 1 LIG1 0.0684 50 H 1.2124 2.1923 -3.8893 H 1 LIG1 0.0646 51 H 0.1784 4.2946 -3.0328 H 1 LIG1 0.0626 52 H -0.8606 6.0645 -1.7380 H 1 LIG1 0.0366 53 H -3.1739 5.4670 -1.1982 H 1 LIG1 0.0284 54 H -2.9601 5.9748 0.4614 H 1 LIG1 0.0284 55 H -0.5309 6.8790 1.1743 H 1 LIG1 0.0284 56 H 0.7084 6.9115 -0.0586 H 1 LIG1 0.0284 57 H -2.7641 7.7928 -1.9994 H 1 LIG1 0.0427 58 H -4.0679 7.7503 -0.8265 H 1 LIG1 0.0427 59 H -0.2771 9.1481 0.2788 H 1 LIG1 0.0427 60 H -0.5795 8.6042 -1.3581 H 1 LIG1 0.0427 61 H -2.3225 10.2156 -1.4138 H 1 LIG1 0.0430 62 H -3.8014 9.9248 -0.5277 H 1 LIG1 0.0430 63 H -2.7058 10.6214 1.6155 H 1 LIG1 0.0328 64 H -1.2488 10.9973 0.7670 H 1 LIG1 0.0328 65 H -0.6289 12.1377 -1.3645 H 1 LIG1 0.0293 66 H -0.0266 12.9529 0.0881 H 1 LIG1 0.0293 67 H -0.3333 13.8740 -1.3838 H 1 LIG1 0.0293 68 H -6.6232 13.6034 1.3259 H 1 LIG1 0.0493 69 H -5.8297 15.0782 1.7649 H 1 LIG1 0.0493 70 H -3.8972 16.6731 -1.3210 H 1 LIG1 0.0816 71 H -7.2658 14.3871 -0.8221 H 1 LIG1 0.0284 72 H -7.5958 15.6957 0.2777 H 1 LIG1 0.0284 73 H -6.3843 17.0291 -1.1511 H 1 LIG1 0.0306 74 H -5.8698 15.6350 -2.0522 H 1 LIG1 0.0306 75 H -4.5408 19.2889 2.0232 H 1 LIG1 0.0377 76 H -3.8729 17.9849 2.9809 H 1 LIG1 0.0377 77 H -1.5666 18.9490 2.6790 H 1 LIG1 0.0270 78 H -2.2391 20.2571 1.7323 H 1 LIG1 0.0270 79 H -3.6056 20.9805 3.7030 H 1 LIG1 0.0265 80 H -2.9375 19.6716 4.6483 H 1 LIG1 0.0265 81 H -0.6389 20.6327 4.3533 H 1 LIG1 0.0265 82 H -1.3082 21.9434 3.4116 H 1 LIG1 0.0265 83 H -2.6737 22.6661 5.3869 H 1 LIG1 0.0265 84 H -2.0078 21.3533 6.3281 H 1 LIG1 0.0265 85 H 0.2922 22.3112 6.0364 H 1 LIG1 0.0265 86 H -0.3745 23.6253 5.0976 H 1 LIG1 0.0265 87 H -1.7404 24.3449 7.0739 H 1 LIG1 0.0265 88 H -1.0763 23.0293 8.0124 H 1 LIG1 0.0265 89 H 1.2247 23.9856 7.7241 H 1 LIG1 0.0265 90 H 0.5598 25.3023 6.7874 H 1 LIG1 0.0265 91 H -0.8065 26.0193 8.7643 H 1 LIG1 0.0265 92 H -0.1438 24.7014 9.7008 H 1 LIG1 0.0265 93 H 2.1579 25.6564 9.4159 H 1 LIG1 0.0265 94 H 1.4951 26.9747 8.4802 H 1 LIG1 0.0265 95 H 0.1272 27.6901 10.4570 H 1 LIG1 0.0265 96 H 0.7893 26.3715 11.3926 H 1 LIG1 0.0265 97 H 3.0912 27.3264 11.1101 H 1 LIG1 0.0265 98 H 2.4293 28.6451 10.1741 H 1 LIG1 0.0265 99 H 1.0601 29.3605 12.1502 H 1 LIG1 0.0265 100 H 1.7216 28.0417 13.0861 H 1 LIG1 0.0265 101 H 4.0251 28.9994 12.8073 H 1 LIG1 0.0263 102 H 3.3638 30.3180 11.8716 H 1 LIG1 0.0263 103 H 3.7409 31.0213 14.2267 H 1 LIG1 0.0230 104 H 2.0184 31.0664 13.8614 H 1 LIG1 0.0230 105 H 2.6860 29.7352 14.8060 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 49 1 6 4 6 ar 7 4 50 1 8 5 7 ar 9 5 8 ar 10 6 7 ar 11 6 51 1 12 7 9 ar 13 8 10 ar 14 9 10 ar 15 9 11 1 16 11 12 1 17 11 13 1 18 11 52 1 19 12 14 1 20 12 53 1 21 12 54 1 22 13 15 1 23 13 55 1 24 13 56 1 25 14 16 1 26 14 57 1 27 14 58 1 28 15 16 1 29 15 59 1 30 15 60 1 31 16 17 1 32 17 18 1 33 17 61 1 34 17 62 1 35 18 19 1 36 18 63 1 37 18 64 1 38 19 20 ar 39 19 21 ar 40 20 22 2 41 20 23 ar 42 21 24 1 43 21 25 ar 44 23 26 ar 45 23 27 1 46 24 65 1 47 24 66 1 48 24 67 1 49 25 26 ar 50 26 28 1 51 27 29 1 52 27 68 1 53 27 69 1 54 28 30 1 55 28 31 1 56 28 70 1 57 29 31 1 58 29 71 1 59 29 72 1 60 30 32 1 61 31 73 1 62 31 74 1 63 32 33 1 64 32 34 2 65 33 35 1 66 33 75 1 67 33 76 1 68 35 36 1 69 35 77 1 70 35 78 1 71 36 37 1 72 36 79 1 73 36 80 1 74 37 38 1 75 37 81 1 76 37 82 1 77 38 39 1 78 38 83 1 79 38 84 1 80 39 40 1 81 39 85 1 82 39 86 1 83 40 41 1 84 40 87 1 85 40 88 1 86 41 42 1 87 41 89 1 88 41 90 1 89 42 43 1 90 42 91 1 91 42 92 1 92 43 44 1 93 43 93 1 94 43 94 1 95 44 45 1 96 44 95 1 97 44 96 1 98 45 46 1 99 45 97 1 100 45 98 1 101 46 47 1 102 46 99 1 103 46 100 1 104 47 48 1 105 47 101 1 106 47 102 1 107 48 103 1 108 48 104 1 109 48 105 1 @MOLECULE PALIPERIDONE PALMITATE 105 109 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 2.0016 0.3210 -2.0041 F 1 LIG1 -0.2054 2 C 1.4445 1.4712 -1.5569 C.ar 1 LIG1 0.1270 3 C 1.3506 1.7130 -0.1695 C.ar 1 LIG1 0.0192 4 C 0.9587 2.4259 -2.4837 C.ar 1 LIG1 -0.0256 5 C 0.7654 2.9191 0.2432 C.ar 1 LIG1 0.1702 6 C 0.3728 3.6347 -2.0407 C.ar 1 LIG1 -0.0464 7 C 0.2797 3.8748 -0.6523 C.ar 1 LIG1 0.0447 8 O 0.5282 3.4480 1.5011 O.2 1 LIG1 -0.3543 9 C -0.2437 4.9667 0.0736 C.ar 1 LIG1 0.0945 10 N -0.0987 4.7194 1.3768 N.ar 1 LIG1 -0.0818 11 C -0.8811 6.2466 -0.4075 C.3 1 LIG1 0.0075 12 C -2.3389 6.3874 0.0562 C.3 1 LIG1 -0.0318 13 C -0.0882 7.4928 0.0149 C.3 1 LIG1 -0.0318 14 C -2.9386 7.7203 -0.4244 C.3 1 LIG1 -0.0005 15 C -0.7885 8.7773 -0.4627 C.3 1 LIG1 -0.0005 16 N -2.1516 8.8508 0.0767 N.3 1 LIG1 -0.3020 17 C -2.8066 10.0945 -0.3272 C.3 1 LIG1 0.0031 18 C -2.2796 11.3115 0.4566 C.3 1 LIG1 -0.0080 19 C -3.0557 12.5825 0.1195 C.ar 1 LIG1 0.0393 20 C -2.6609 13.3230 -1.0923 C.ar 1 LIG1 0.2576 21 C -4.0735 13.0516 0.8885 C.ar 1 LIG1 0.0487 22 O -1.7791 12.9128 -1.8506 O.2 1 LIG1 -0.2673 23 N -3.3464 14.4802 -1.3448 N.ar 1 LIG1 -0.2935 24 C -4.5547 12.3494 2.1460 C.3 1 LIG1 -0.0219 25 N -4.7429 14.2302 0.5642 N.ar 1 LIG1 -0.2346 26 C -4.3891 14.9078 -0.4786 C.ar 1 LIG1 0.1536 27 C -3.0583 15.1978 -2.6097 C.3 1 LIG1 0.0280 28 C -5.0928 16.2484 -0.7748 C.3 1 LIG1 0.1603 29 C -3.4088 16.6865 -2.6150 C.3 1 LIG1 -0.0310 30 O -4.9687 17.2245 0.2723 O.3 1 LIG1 -0.4535 31 C -4.8461 16.8671 -2.1592 C.3 1 LIG1 -0.0069 32 C -3.7955 17.6317 0.8203 C.2 1 LIG1 0.3077 33 C -4.0188 18.7037 1.8892 C.3 1 LIG1 0.0450 34 O -2.6713 17.2163 0.5369 O.2 1 LIG1 -0.2508 35 C -2.7212 19.2003 2.5507 C.3 1 LIG1 -0.0430 36 C -2.9876 20.2730 3.6159 C.3 1 LIG1 -0.0526 37 C -1.6985 20.7748 4.2828 C.3 1 LIG1 -0.0530 38 C -1.9650 21.8475 5.3488 C.3 1 LIG1 -0.0531 39 C -0.6760 22.3489 6.0161 C.3 1 LIG1 -0.0531 40 C -0.9425 23.4214 7.0824 C.3 1 LIG1 -0.0531 41 C 0.3465 23.9223 7.7500 C.3 1 LIG1 -0.0531 42 C 0.0799 24.9945 8.8166 C.3 1 LIG1 -0.0531 43 C 1.3689 25.4953 9.4844 C.3 1 LIG1 -0.0531 44 C 1.1023 26.5673 10.5512 C.3 1 LIG1 -0.0531 45 C 2.3913 27.0681 11.2190 C.3 1 LIG1 -0.0531 46 C 2.1247 28.1401 12.2858 C.3 1 LIG1 -0.0533 47 C 3.4134 28.6410 12.9537 C.3 1 LIG1 -0.0559 48 C 3.1472 29.7108 14.0184 C.3 1 LIG1 -0.0653 49 H 1.7161 0.9954 0.5499 H 1 LIG1 0.0684 50 H 1.0370 2.2279 -3.5426 H 1 LIG1 0.0646 51 H 0.0048 4.3575 -2.7538 H 1 LIG1 0.0626 52 H -0.8927 6.2296 -1.4979 H 1 LIG1 0.0366 53 H -2.9340 5.5561 -0.3231 H 1 LIG1 0.0284 54 H -2.3953 6.3389 1.1448 H 1 LIG1 0.0284 55 H 0.0172 7.5232 1.1005 H 1 LIG1 0.0284 56 H 0.9218 7.4492 -0.3939 H 1 LIG1 0.0284 57 H -2.9836 7.7462 -1.5145 H 1 LIG1 0.0427 58 H -3.9642 7.7970 -0.0609 H 1 LIG1 0.0427 59 H -0.2000 9.6317 -0.1319 H 1 LIG1 0.0427 60 H -0.8131 8.8121 -1.5531 H 1 LIG1 0.0427 61 H -2.7032 10.2457 -1.4029 H 1 LIG1 0.0430 62 H -3.8759 10.0107 -0.1272 H 1 LIG1 0.0430 63 H -2.3343 11.1071 1.5255 H 1 LIG1 0.0328 64 H -1.2228 11.4869 0.2565 H 1 LIG1 0.0328 65 H -5.4683 12.8055 2.5293 H 1 LIG1 0.0293 66 H -4.7670 11.2991 1.9445 H 1 LIG1 0.0293 67 H -3.7970 12.4083 2.9276 H 1 LIG1 0.0293 68 H -2.0022 15.1238 -2.8749 H 1 LIG1 0.0493 69 H -3.6069 14.6959 -3.4085 H 1 LIG1 0.0493 70 H -6.1588 16.0191 -0.7620 H 1 LIG1 0.0816 71 H -3.2844 17.0913 -3.6198 H 1 LIG1 0.0284 72 H -2.7231 17.2443 -1.9798 H 1 LIG1 0.0284 73 H -5.4993 16.3778 -2.8830 H 1 LIG1 0.0306 74 H -5.1262 17.9211 -2.1669 H 1 LIG1 0.0306 75 H -4.5418 19.5421 1.4285 H 1 LIG1 0.0377 76 H -4.6862 18.2952 2.6485 H 1 LIG1 0.0377 77 H -2.1974 18.3600 3.0090 H 1 LIG1 0.0270 78 H -2.0527 19.6062 1.7899 H 1 LIG1 0.0270 79 H -3.5113 21.1140 3.1597 H 1 LIG1 0.0265 80 H -3.6563 19.8690 4.3770 H 1 LIG1 0.0265 81 H -1.1748 19.9334 4.7383 H 1 LIG1 0.0265 82 H -1.0300 21.1786 3.5214 H 1 LIG1 0.0265 83 H -2.4884 22.6891 4.8933 H 1 LIG1 0.0265 84 H -2.6338 21.4437 6.1101 H 1 LIG1 0.0265 85 H -0.1526 21.5072 6.4715 H 1 LIG1 0.0265 86 H -0.0073 22.7528 5.2549 H 1 LIG1 0.0265 87 H -1.4657 24.2632 6.6270 H 1 LIG1 0.0265 88 H -1.6114 23.0174 7.8434 H 1 LIG1 0.0265 89 H 0.8697 23.0805 8.2052 H 1 LIG1 0.0265 90 H 1.0154 24.3265 6.9891 H 1 LIG1 0.0265 91 H -0.4432 25.8364 8.3614 H 1 LIG1 0.0265 92 H -0.5890 24.5904 9.5775 H 1 LIG1 0.0265 93 H 1.8921 24.6534 9.9396 H 1 LIG1 0.0265 94 H 2.0379 25.8995 8.7236 H 1 LIG1 0.0265 95 H 0.5792 27.4093 10.0961 H 1 LIG1 0.0265 96 H 0.4333 26.1631 11.3120 H 1 LIG1 0.0265 97 H 2.9144 26.2261 11.6742 H 1 LIG1 0.0265 98 H 3.0603 27.4723 10.4582 H 1 LIG1 0.0265 99 H 1.6016 28.9823 11.8309 H 1 LIG1 0.0265 100 H 1.4558 27.7361 13.0468 H 1 LIG1 0.0265 101 H 3.9384 27.8020 13.4118 H 1 LIG1 0.0263 102 H 4.0842 29.0481 12.1962 H 1 LIG1 0.0263 103 H 4.0793 30.0460 14.4738 H 1 LIG1 0.0230 104 H 2.6557 30.5830 13.5864 H 1 LIG1 0.0230 105 H 2.5086 29.3250 14.8136 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 49 1 6 4 6 ar 7 4 50 1 8 5 7 ar 9 5 8 ar 10 6 7 ar 11 6 51 1 12 7 9 ar 13 8 10 ar 14 9 10 ar 15 9 11 1 16 11 12 1 17 11 13 1 18 11 52 1 19 12 14 1 20 12 53 1 21 12 54 1 22 13 15 1 23 13 55 1 24 13 56 1 25 14 16 1 26 14 57 1 27 14 58 1 28 15 16 1 29 15 59 1 30 15 60 1 31 16 17 1 32 17 18 1 33 17 61 1 34 17 62 1 35 18 19 1 36 18 63 1 37 18 64 1 38 19 20 ar 39 19 21 ar 40 20 22 2 41 20 23 ar 42 21 24 1 43 21 25 ar 44 23 26 ar 45 23 27 1 46 24 65 1 47 24 66 1 48 24 67 1 49 25 26 ar 50 26 28 1 51 27 29 1 52 27 68 1 53 27 69 1 54 28 30 1 55 28 31 1 56 28 70 1 57 29 31 1 58 29 71 1 59 29 72 1 60 30 32 1 61 31 73 1 62 31 74 1 63 32 33 1 64 32 34 2 65 33 35 1 66 33 75 1 67 33 76 1 68 35 36 1 69 35 77 1 70 35 78 1 71 36 37 1 72 36 79 1 73 36 80 1 74 37 38 1 75 37 81 1 76 37 82 1 77 38 39 1 78 38 83 1 79 38 84 1 80 39 40 1 81 39 85 1 82 39 86 1 83 40 41 1 84 40 87 1 85 40 88 1 86 41 42 1 87 41 89 1 88 41 90 1 89 42 43 1 90 42 91 1 91 42 92 1 92 43 44 1 93 43 93 1 94 43 94 1 95 44 45 1 96 44 95 1 97 44 96 1 98 45 46 1 99 45 97 1 100 45 98 1 101 46 47 1 102 46 99 1 103 46 100 1 104 47 48 1 105 47 101 1 106 47 102 1 107 48 103 1 108 48 104 1 109 48 105 1 @MOLECULE PALIPERIDONE PALMITATE 105 109 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F -1.4701 -1.1231 -2.1023 F 1 LIG1 -0.2054 2 C -1.3115 0.1945 -1.8339 C.ar 1 LIG1 0.1270 3 C -0.0227 0.7082 -1.5743 C.ar 1 LIG1 0.0192 4 C -2.4398 1.0507 -1.8151 C.ar 1 LIG1 -0.0256 5 C 0.0889 2.0796 -1.3016 C.ar 1 LIG1 0.1702 6 C -2.2993 2.4306 -1.5371 C.ar 1 LIG1 -0.0464 7 C -1.0092 2.9426 -1.2776 C.ar 1 LIG1 0.0447 8 O 1.1832 2.8781 -1.0128 O.2 1 LIG1 -0.3543 9 C -0.5662 4.2486 -0.9753 C.ar 1 LIG1 0.0945 10 N 0.7580 4.2214 -0.8132 N.ar 1 LIG1 -0.0818 11 C -1.3400 5.5355 -0.8300 C.3 1 LIG1 0.0075 12 C -1.2306 6.1305 0.5822 C.3 1 LIG1 -0.0318 13 C -0.9216 6.5927 -1.8634 C.3 1 LIG1 -0.0318 14 C -2.0023 7.4582 0.6769 C.3 1 LIG1 -0.0005 15 C -1.7061 7.9009 -1.6594 C.3 1 LIG1 -0.0005 16 N -1.4936 8.4217 -0.3037 N.3 1 LIG1 -0.3020 17 C -2.1905 9.6940 -0.1175 C.3 1 LIG1 0.0031 18 C -1.4755 10.8586 -0.8284 C.3 1 LIG1 -0.0080 19 C -2.1367 12.2007 -0.5225 C.ar 1 LIG1 0.0393 20 C -3.3257 12.5718 -1.3103 C.ar 1 LIG1 0.2576 21 C -1.6656 13.0580 0.4211 C.ar 1 LIG1 0.0487 22 O -3.7817 11.8415 -2.1933 O.2 1 LIG1 -0.2673 23 N -3.8984 13.7775 -1.0100 N.ar 1 LIG1 -0.2935 24 C -0.4505 12.7590 1.2814 C.3 1 LIG1 -0.0219 25 N -2.2871 14.2818 0.6632 N.ar 1 LIG1 -0.2346 26 C -3.3336 14.6237 -0.0160 C.ar 1 LIG1 0.1536 27 C -5.0756 14.1968 -1.8085 C.3 1 LIG1 0.0280 28 C -4.0246 15.9642 0.2816 C.3 1 LIG1 0.1603 29 C -5.9074 15.3345 -1.2136 C.3 1 LIG1 -0.0310 30 O -3.0537 16.9815 0.5194 O.3 1 LIG1 -0.4535 31 C -4.9792 16.4631 -0.8082 C.3 1 LIG1 -0.0069 32 C -3.2600 17.9340 1.4485 C.2 1 LIG1 0.3077 33 C -2.0778 18.9010 1.5442 C.3 1 LIG1 0.0450 34 O -4.2652 18.0481 2.1519 O.2 1 LIG1 -0.2508 35 C -2.2564 19.9946 2.6116 C.3 1 LIG1 -0.0430 36 C -1.0469 20.9370 2.6831 C.3 1 LIG1 -0.0526 37 C -1.2126 22.0296 3.7495 C.3 1 LIG1 -0.0530 38 C -0.0003 22.9691 3.8246 C.3 1 LIG1 -0.0531 39 C -0.1640 24.0584 4.8946 C.3 1 LIG1 -0.0531 40 C 1.0498 24.9958 4.9724 C.3 1 LIG1 -0.0531 41 C 0.8874 26.0833 6.0444 C.3 1 LIG1 -0.0531 42 C 2.1018 27.0199 6.1228 C.3 1 LIG1 -0.0531 43 C 1.9400 28.1067 7.1957 C.3 1 LIG1 -0.0531 44 C 3.1542 29.0436 7.2739 C.3 1 LIG1 -0.0531 45 C 2.9920 30.1309 8.3463 C.3 1 LIG1 -0.0531 46 C 4.2060 31.0682 8.4244 C.3 1 LIG1 -0.0533 47 C 4.0436 32.1556 9.4964 C.3 1 LIG1 -0.0559 48 C 5.2550 33.0913 9.5742 C.3 1 LIG1 -0.0653 49 H 0.8474 0.0689 -1.5850 H 1 LIG1 0.0684 50 H -3.4202 0.6442 -2.0156 H 1 LIG1 0.0646 51 H -3.1646 3.0766 -1.5246 H 1 LIG1 0.0626 52 H -2.3943 5.3179 -1.0044 H 1 LIG1 0.0366 53 H -1.6187 5.4241 1.3166 H 1 LIG1 0.0284 54 H -0.1844 6.3030 0.8393 H 1 LIG1 0.0284 55 H 0.1469 6.7979 -1.7821 H 1 LIG1 0.0284 56 H -1.0893 6.2152 -2.8727 H 1 LIG1 0.0284 57 H -3.0694 7.2901 0.5214 H 1 LIG1 0.0427 58 H -1.8864 7.8624 1.6833 H 1 LIG1 0.0427 59 H -1.3696 8.6219 -2.4029 H 1 LIG1 0.0427 60 H -2.7702 7.7359 -1.8364 H 1 LIG1 0.0427 61 H -3.2275 9.6105 -0.4468 H 1 LIG1 0.0430 62 H -2.2209 9.9265 0.9481 H 1 LIG1 0.0430 63 H -0.4272 10.8760 -0.5319 H 1 LIG1 0.0328 64 H -1.4604 10.7167 -1.9087 H 1 LIG1 0.0328 65 H -0.3279 13.5058 2.0669 H 1 LIG1 0.0293 66 H -0.5481 11.7849 1.7615 H 1 LIG1 0.0293 67 H 0.4549 12.7595 0.6742 H 1 LIG1 0.0293 68 H -4.7178 14.4968 -2.7951 H 1 LIG1 0.0493 69 H -5.7507 13.3546 -1.9722 H 1 LIG1 0.0493 70 H -4.6040 15.8008 1.1917 H 1 LIG1 0.0816 71 H -6.6389 15.6852 -1.9424 H 1 LIG1 0.0284 72 H -6.4697 14.9810 -0.3481 H 1 LIG1 0.0284 73 H -5.5579 17.3127 -0.4442 H 1 LIG1 0.0306 74 H -4.4186 16.8130 -1.6766 H 1 LIG1 0.0306 75 H -1.1793 18.3213 1.7574 H 1 LIG1 0.0377 76 H -1.9313 19.3604 0.5663 H 1 LIG1 0.0377 77 H -3.1541 20.5760 2.3962 H 1 LIG1 0.0270 78 H -2.4114 19.5331 3.5881 H 1 LIG1 0.0270 79 H -0.1481 20.3565 2.8954 H 1 LIG1 0.0265 80 H -0.8914 21.4015 1.7085 H 1 LIG1 0.0265 81 H -2.1100 22.6117 3.5360 H 1 LIG1 0.0265 82 H -1.3711 21.5642 4.7232 H 1 LIG1 0.0265 83 H 0.8972 22.3863 4.0355 H 1 LIG1 0.0265 84 H 0.1568 23.4369 2.8519 H 1 LIG1 0.0265 85 H -1.0605 24.6427 4.6831 H 1 LIG1 0.0265 86 H -0.3230 23.5902 5.8669 H 1 LIG1 0.0265 87 H 1.9464 24.4111 5.1824 H 1 LIG1 0.0265 88 H 1.2082 25.4653 4.0006 H 1 LIG1 0.0265 89 H -0.0088 26.6685 5.8344 H 1 LIG1 0.0265 90 H 0.7287 25.6136 7.0160 H 1 LIG1 0.0265 91 H 2.9981 26.4346 6.3322 H 1 LIG1 0.0265 92 H 2.2602 27.4902 5.1514 H 1 LIG1 0.0265 93 H 1.0436 28.6919 6.9864 H 1 LIG1 0.0265 94 H 1.7818 27.6365 8.1671 H 1 LIG1 0.0265 95 H 4.0506 28.4585 7.4835 H 1 LIG1 0.0265 96 H 3.3126 29.5135 6.3024 H 1 LIG1 0.0265 97 H 2.0954 30.7157 8.1367 H 1 LIG1 0.0265 98 H 2.8339 29.6609 9.3179 H 1 LIG1 0.0265 99 H 5.1027 30.4836 8.6343 H 1 LIG1 0.0265 100 H 4.3643 31.5381 7.4528 H 1 LIG1 0.0265 101 H 3.1489 32.7437 9.2889 H 1 LIG1 0.0263 102 H 3.8874 31.6896 10.4701 H 1 LIG1 0.0263 103 H 5.1104 33.8510 10.3427 H 1 LIG1 0.0230 104 H 6.1636 32.5402 9.8183 H 1 LIG1 0.0230 105 H 5.4179 33.6044 8.6259 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 49 1 6 4 6 ar 7 4 50 1 8 5 7 ar 9 5 8 ar 10 6 7 ar 11 6 51 1 12 7 9 ar 13 8 10 ar 14 9 10 ar 15 9 11 1 16 11 12 1 17 11 13 1 18 11 52 1 19 12 14 1 20 12 53 1 21 12 54 1 22 13 15 1 23 13 55 1 24 13 56 1 25 14 16 1 26 14 57 1 27 14 58 1 28 15 16 1 29 15 59 1 30 15 60 1 31 16 17 1 32 17 18 1 33 17 61 1 34 17 62 1 35 18 19 1 36 18 63 1 37 18 64 1 38 19 20 ar 39 19 21 ar 40 20 22 2 41 20 23 ar 42 21 24 1 43 21 25 ar 44 23 26 ar 45 23 27 1 46 24 65 1 47 24 66 1 48 24 67 1 49 25 26 ar 50 26 28 1 51 27 29 1 52 27 68 1 53 27 69 1 54 28 30 1 55 28 31 1 56 28 70 1 57 29 31 1 58 29 71 1 59 29 72 1 60 30 32 1 61 31 73 1 62 31 74 1 63 32 33 1 64 32 34 2 65 33 35 1 66 33 75 1 67 33 76 1 68 35 36 1 69 35 77 1 70 35 78 1 71 36 37 1 72 36 79 1 73 36 80 1 74 37 38 1 75 37 81 1 76 37 82 1 77 38 39 1 78 38 83 1 79 38 84 1 80 39 40 1 81 39 85 1 82 39 86 1 83 40 41 1 84 40 87 1 85 40 88 1 86 41 42 1 87 41 89 1 88 41 90 1 89 42 43 1 90 42 91 1 91 42 92 1 92 43 44 1 93 43 93 1 94 43 94 1 95 44 45 1 96 44 95 1 97 44 96 1 98 45 46 1 99 45 97 1 100 45 98 1 101 46 47 1 102 46 99 1 103 46 100 1 104 47 48 1 105 47 101 1 106 47 102 1 107 48 103 1 108 48 104 1 109 48 105 1 @MOLECULE PALIPERIDONE PALMITATE 105 109 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 F 1.5253 1.3696 3.0074 F 1 LIG1 -0.2054 2 C 1.2361 2.5394 2.3901 C.ar 1 LIG1 0.1270 3 C 1.9297 2.9041 1.2161 C.ar 1 LIG1 0.0192 4 C 0.2391 3.3914 2.9255 C.ar 1 LIG1 -0.0256 5 C 1.5937 4.1257 0.6141 C.ar 1 LIG1 0.1702 6 C -0.0804 4.6184 2.2985 C.ar 1 LIG1 -0.0464 7 C 0.6146 4.9815 1.1241 C.ar 1 LIG1 0.0447 8 O 2.0745 4.7602 -0.5193 O.2 1 LIG1 -0.3543 9 C 0.5158 6.1197 0.2947 C.ar 1 LIG1 0.0945 10 N 1.3941 5.9965 -0.7023 N.ar 1 LIG1 -0.0818 11 C -0.3767 7.3315 0.3979 C.3 1 LIG1 0.0075 12 C 0.4187 8.6335 0.5781 C.3 1 LIG1 -0.0318 13 C -1.3190 7.4715 -0.8074 C.3 1 LIG1 -0.0318 14 C -0.5261 9.8462 0.6423 C.3 1 LIG1 -0.0005 15 C -2.1862 8.7366 -0.6825 C.3 1 LIG1 -0.0005 16 N -1.3403 9.9312 -0.5737 N.3 1 LIG1 -0.3020 17 C -2.1554 11.1439 -0.5087 C.3 1 LIG1 0.0031 18 C -2.7519 11.5188 -1.8787 C.3 1 LIG1 -0.0080 19 C -3.4976 12.8502 -1.8264 C.ar 1 LIG1 0.0393 20 C -4.8893 12.8348 -1.3418 C.ar 1 LIG1 0.2576 21 C -2.9404 14.0250 -2.2223 C.ar 1 LIG1 0.0487 22 O -5.4323 11.8039 -0.9378 O.2 1 LIG1 -0.2673 23 N -5.5490 14.0330 -1.3609 N.ar 1 LIG1 -0.2935 24 C -1.5141 14.1368 -2.7312 C.3 1 LIG1 -0.0219 25 N -3.6569 15.2195 -2.1734 N.ar 1 LIG1 -0.2346 26 C -4.8809 15.2243 -1.7548 C.ar 1 LIG1 0.1536 27 C -6.9567 14.0548 -0.8975 C.3 1 LIG1 0.0280 28 C -5.6668 16.5546 -1.7079 C.3 1 LIG1 0.1603 29 C -7.7726 15.2690 -1.3456 C.3 1 LIG1 -0.0310 30 O -4.8787 17.6781 -1.2890 O.3 1 LIG1 -0.4535 31 C -7.0148 16.5282 -0.9708 C.3 1 LIG1 -0.0069 32 C -4.3064 17.7717 -0.0622 C.2 1 LIG1 0.3077 33 C -3.5235 19.0763 0.1000 C.3 1 LIG1 0.0450 34 O -4.3809 16.9322 0.8368 O.2 1 LIG1 -0.2508 35 C -2.8572 19.2324 1.4781 C.3 1 LIG1 -0.0430 36 C -2.0866 20.5541 1.6021 C.3 1 LIG1 -0.0526 37 C -1.4201 20.7225 2.9753 C.3 1 LIG1 -0.0530 38 C -0.6524 22.0466 3.0995 C.3 1 LIG1 -0.0531 39 C 0.0113 22.2172 4.4738 C.3 1 LIG1 -0.0531 40 C 0.7767 23.5427 4.5986 C.3 1 LIG1 -0.0531 41 C 1.4386 23.7146 5.9735 C.3 1 LIG1 -0.0531 42 C 2.2026 25.0408 6.0984 C.3 1 LIG1 -0.0531 43 C 2.8640 25.2134 7.4736 C.3 1 LIG1 -0.0531 44 C 3.6279 26.5397 7.5983 C.3 1 LIG1 -0.0531 45 C 4.2892 26.7125 8.9734 C.3 1 LIG1 -0.0531 46 C 5.0537 28.0386 9.0977 C.3 1 LIG1 -0.0533 47 C 5.7151 28.2118 10.4725 C.3 1 LIG1 -0.0559 48 C 6.4782 29.5353 10.5963 C.3 1 LIG1 -0.0653 49 H 2.6923 2.2659 0.7952 H 1 LIG1 0.0684 50 H -0.2838 3.0998 3.8245 H 1 LIG1 0.0646 51 H -0.8419 5.2622 2.7131 H 1 LIG1 0.0626 52 H -1.0042 7.2152 1.2823 H 1 LIG1 0.0366 53 H 1.0177 8.5830 1.4879 H 1 LIG1 0.0284 54 H 1.1188 8.7659 -0.2482 H 1 LIG1 0.0284 55 H -0.7433 7.5202 -1.7330 H 1 LIG1 0.0284 56 H -1.9587 6.5918 -0.8856 H 1 LIG1 0.0284 57 H -1.1686 9.7818 1.5222 H 1 LIG1 0.0427 58 H 0.0707 10.7530 0.7488 H 1 LIG1 0.0427 59 H -2.8272 8.8008 -1.5605 H 1 LIG1 0.0427 60 H -2.8436 8.6609 0.1853 H 1 LIG1 0.0427 61 H -2.9383 11.0349 0.2436 H 1 LIG1 0.0430 62 H -1.5266 11.9743 -0.1839 H 1 LIG1 0.0430 63 H -1.9566 11.5589 -2.6225 H 1 LIG1 0.0328 64 H -3.4367 10.7514 -2.2385 H 1 LIG1 0.0328 65 H -0.8175 13.6744 -2.0314 H 1 LIG1 0.0293 66 H -1.4156 13.6438 -3.6985 H 1 LIG1 0.0293 67 H -1.2182 15.1795 -2.8542 H 1 LIG1 0.0293 68 H -7.4902 13.1660 -1.2399 H 1 LIG1 0.0493 69 H -6.9516 14.0065 0.1928 H 1 LIG1 0.0493 70 H -5.9048 16.7724 -2.7495 H 1 LIG1 0.0816 71 H -7.9451 15.2360 -2.4224 H 1 LIG1 0.0284 72 H -8.7530 15.2594 -0.8682 H 1 LIG1 0.0284 73 H -6.8794 16.5515 0.1108 H 1 LIG1 0.0306 74 H -7.5978 17.4126 -1.2293 H 1 LIG1 0.0306 75 H -2.7657 19.1194 -0.6827 H 1 LIG1 0.0377 76 H -4.2056 19.9084 -0.0759 H 1 LIG1 0.0377 77 H -3.6156 19.1829 2.2609 H 1 LIG1 0.0270 78 H -2.1746 18.3994 1.6530 H 1 LIG1 0.0270 79 H -1.3267 20.6048 0.8212 H 1 LIG1 0.0265 80 H -2.7674 21.3877 1.4248 H 1 LIG1 0.0265 81 H -2.1802 20.6698 3.7559 H 1 LIG1 0.0265 82 H -0.7381 19.8898 3.1520 H 1 LIG1 0.0265 83 H 0.1091 22.0987 2.3203 H 1 LIG1 0.0265 84 H -1.3343 22.8790 2.9208 H 1 LIG1 0.0265 85 H -0.7501 22.1638 5.2530 H 1 LIG1 0.0265 86 H 0.6944 21.3858 4.6523 H 1 LIG1 0.0265 87 H 1.5389 23.5957 3.8201 H 1 LIG1 0.0265 88 H 0.0936 24.3739 4.4188 H 1 LIG1 0.0265 89 H 0.6764 23.6608 6.7520 H 1 LIG1 0.0265 90 H 2.1224 22.8840 6.1531 H 1 LIG1 0.0265 91 H 2.9651 25.0945 5.3203 H 1 LIG1 0.0265 92 H 1.5189 25.8714 5.9184 H 1 LIG1 0.0265 93 H 2.1015 25.1598 8.2518 H 1 LIG1 0.0265 94 H 3.5478 24.3829 7.6537 H 1 LIG1 0.0265 95 H 4.3904 26.5933 6.8201 H 1 LIG1 0.0265 96 H 2.9441 27.3702 7.4180 H 1 LIG1 0.0265 97 H 3.5267 26.6595 9.7515 H 1 LIG1 0.0265 98 H 4.9727 25.8818 9.1539 H 1 LIG1 0.0265 99 H 5.8163 28.0918 8.3196 H 1 LIG1 0.0265 100 H 4.3704 28.8694 8.9172 H 1 LIG1 0.0265 101 H 4.9553 28.1616 11.2533 H 1 LIG1 0.0263 102 H 6.4010 27.3839 10.6558 H 1 LIG1 0.0263 103 H 6.9357 29.6291 11.5813 H 1 LIG1 0.0230 104 H 7.2728 29.6029 9.8527 H 1 LIG1 0.0230 105 H 5.8133 30.3880 10.4558 H 1 LIG1 0.0230 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 3 49 1 6 4 6 ar 7 4 50 1 8 5 7 ar 9 5 8 ar 10 6 7 ar 11 6 51 1 12 7 9 ar 13 8 10 ar 14 9 10 ar 15 9 11 1 16 11 12 1 17 11 13 1 18 11 52 1 19 12 14 1 20 12 53 1 21 12 54 1 22 13 15 1 23 13 55 1 24 13 56 1 25 14 16 1 26 14 57 1 27 14 58 1 28 15 16 1 29 15 59 1 30 15 60 1 31 16 17 1 32 17 18 1 33 17 61 1 34 17 62 1 35 18 19 1 36 18 63 1 37 18 64 1 38 19 20 ar 39 19 21 ar 40 20 22 2 41 20 23 ar 42 21 24 1 43 21 25 ar 44 23 26 ar 45 23 27 1 46 24 65 1 47 24 66 1 48 24 67 1 49 25 26 ar 50 26 28 1 51 27 29 1 52 27 68 1 53 27 69 1 54 28 30 1 55 28 31 1 56 28 70 1 57 29 31 1 58 29 71 1 59 29 72 1 60 30 32 1 61 31 73 1 62 31 74 1 63 32 33 1 64 32 34 2 65 33 35 1 66 33 75 1 67 33 76 1 68 35 36 1 69 35 77 1 70 35 78 1 71 36 37 1 72 36 79 1 73 36 80 1 74 37 38 1 75 37 81 1 76 37 82 1 77 38 39 1 78 38 83 1 79 38 84 1 80 39 40 1 81 39 85 1 82 39 86 1 83 40 41 1 84 40 87 1 85 40 88 1 86 41 42 1 87 41 89 1 88 41 90 1 89 42 43 1 90 42 91 1 91 42 92 1 92 43 44 1 93 43 93 1 94 43 94 1 95 44 45 1 96 44 95 1 97 44 96 1 98 45 46 1 99 45 97 1 100 45 98 1 101 46 47 1 102 46 99 1 103 46 100 1 104 47 48 1 105 47 101 1 106 47 102 1 107 48 103 1 108 48 104 1 109 48 105 1 @MOLECULE DEXLANSOPRAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S -0.0429 0.5207 0.6987 S.O 1 LIG1 0.0954 2 F 1.5462 3.1329 5.5417 F 1 LIG1 -0.1671 3 F 3.3259 4.2478 6.1225 F 1 LIG1 -0.1671 4 F 1.4120 5.2435 5.9952 F 1 LIG1 -0.1671 5 O 3.5721 3.9880 3.4416 O.3 1 LIG1 -0.4827 6 O -0.6382 -0.8775 0.5212 O.2 1 LIG1 -0.2488 7 N -0.9160 2.5845 -0.8890 N.ar 1 LIG1 -0.3310 8 N -0.1018 0.8317 -2.0829 N.ar 1 LIG1 -0.2200 9 N 2.9460 -0.0543 2.5334 N.ar 1 LIG1 -0.2585 10 C 1.7928 0.3746 0.4521 C.3 1 LIG1 0.0734 11 C 2.5094 0.9025 1.6846 C.ar 1 LIG1 0.0603 12 C 2.6981 2.2901 1.9208 C.ar 1 LIG1 0.0134 13 C -0.3688 1.3577 -0.8887 C.ar 1 LIG1 0.1981 14 C -1.0395 2.9555 -2.2173 C.ar 1 LIG1 0.0669 15 C -0.5222 1.8380 -2.9398 C.ar 1 LIG1 0.0900 16 C 3.3551 2.6734 3.1167 C.ar 1 LIG1 0.1270 17 C 2.2235 3.3387 0.9237 C.3 1 LIG1 -0.0345 18 C -1.5273 4.1006 -2.8709 C.ar 1 LIG1 -0.0362 19 C 3.8280 1.6712 3.9845 C.ar 1 LIG1 -0.0015 20 C -0.5095 1.9072 -4.3510 C.ar 1 LIG1 -0.0342 21 C 3.5954 0.3257 3.6513 C.ar 1 LIG1 0.0314 22 C -1.5038 4.1454 -4.2786 C.ar 1 LIG1 -0.0597 23 C -0.9970 3.0534 -5.0140 C.ar 1 LIG1 -0.0596 24 C 2.4374 4.6651 3.9735 C.3 1 LIG1 0.1842 25 C 2.1786 4.3022 5.4460 C.3 1 LIG1 0.4236 26 H 2.0374 -0.6763 0.2923 H 1 LIG1 0.0470 27 H 2.1254 0.9022 -0.4404 H 1 LIG1 0.0470 28 H -1.1830 3.1034 -0.0653 H 1 LIG1 0.1679 29 H 2.4907 3.0682 -0.0971 H 1 LIG1 0.0279 30 H 1.1414 3.4517 0.9814 H 1 LIG1 0.0279 31 H 2.6736 4.3124 1.1153 H 1 LIG1 0.0279 32 H -1.9146 4.9337 -2.3034 H 1 LIG1 0.0639 33 H 4.3482 1.9295 4.8949 H 1 LIG1 0.0669 34 H -0.1240 1.0764 -4.9230 H 1 LIG1 0.0639 35 H 3.9367 -0.4662 4.3013 H 1 LIG1 0.0831 36 H -1.8749 5.0178 -4.7967 H 1 LIG1 0.0618 37 H -0.9825 3.0950 -6.0934 H 1 LIG1 0.0618 38 H 2.6330 5.7347 3.8941 H 1 LIG1 0.0788 39 H 1.5438 4.4763 3.3773 H 1 LIG1 0.0788 @BOND 1 1 6 2 2 1 10 1 3 1 13 1 4 2 25 1 5 3 25 1 6 4 25 1 7 5 16 1 8 5 24 1 9 7 13 ar 10 7 14 ar 11 7 28 1 12 8 13 ar 13 8 15 ar 14 9 11 ar 15 9 21 ar 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 ar 20 12 16 ar 21 12 17 1 22 14 15 ar 23 14 18 ar 24 15 20 ar 25 16 19 ar 26 17 29 1 27 17 30 1 28 17 31 1 29 18 22 ar 30 18 32 1 31 19 21 ar 32 19 33 1 33 20 23 ar 34 20 34 1 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 25 1 40 24 38 1 41 24 39 1 @MOLECULE DEXLANSOPRAZOLE 39 41 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 S 2.8644 1.8119 -1.3306 S.O 1 LIG1 0.0954 2 F 1.5955 5.8200 5.3832 F 1 LIG1 -0.1671 3 F 0.4738 4.2169 6.3417 F 1 LIG1 -0.1671 4 F 2.2282 5.0456 7.3044 F 1 LIG1 -0.1671 5 O 2.0064 3.3358 4.1823 O.3 1 LIG1 -0.4827 6 O 3.6575 0.9564 -2.3207 O.2 1 LIG1 -0.2488 7 N 0.7411 3.3166 -2.2076 N.ar 1 LIG1 -0.3310 8 N 0.5309 1.1104 -2.7080 N.ar 1 LIG1 -0.2200 9 N 3.9069 0.5151 1.6986 N.ar 1 LIG1 -0.2585 10 C 2.2106 0.6726 -0.0171 C.3 1 LIG1 0.0734 11 C 2.7500 1.1085 1.3353 C.ar 1 LIG1 0.0603 12 C 2.0844 2.0656 2.1441 C.ar 1 LIG1 0.0134 13 C 1.2560 2.0773 -2.1480 C.ar 1 LIG1 0.1981 14 C -0.4677 3.2042 -2.8736 C.ar 1 LIG1 0.0669 15 C -0.5708 1.8122 -3.1743 C.ar 1 LIG1 0.0900 16 C 2.6574 2.4105 3.3932 C.ar 1 LIG1 0.1270 17 C 0.7805 2.7060 1.6860 C.3 1 LIG1 -0.0345 18 C -1.4670 4.1200 -3.2466 C.ar 1 LIG1 -0.0362 19 C 3.8714 1.7818 3.7636 C.ar 1 LIG1 -0.0015 20 C -1.7186 1.3651 -3.8665 C.ar 1 LIG1 -0.0342 21 C 4.4494 0.8488 2.8848 C.ar 1 LIG1 0.0314 22 C -2.6016 3.6495 -3.9359 C.ar 1 LIG1 -0.0597 23 C -2.7257 2.2784 -4.2439 C.ar 1 LIG1 -0.0596 24 C 2.5802 3.6825 5.4363 C.3 1 LIG1 0.1842 25 C 1.6896 4.7201 6.1299 C.3 1 LIG1 0.4236 26 H 1.1213 0.6537 -0.0093 H 1 LIG1 0.0470 27 H 2.5347 -0.3443 -0.2417 H 1 LIG1 0.0470 28 H 1.1783 4.1474 -1.8366 H 1 LIG1 0.1679 29 H -0.0176 1.9637 1.6661 H 1 LIG1 0.0279 30 H 0.4591 3.5192 2.3358 H 1 LIG1 0.0279 31 H 0.8891 3.1215 0.6851 H 1 LIG1 0.0279 32 H -1.3670 5.1687 -3.0087 H 1 LIG1 0.0639 33 H 4.3717 1.9899 4.6966 H 1 LIG1 0.0669 34 H -1.8228 0.3176 -4.1072 H 1 LIG1 0.0639 35 H 5.3745 0.3552 3.1435 H 1 LIG1 0.0831 36 H -3.3788 4.3400 -4.2299 H 1 LIG1 0.0618 37 H -3.5988 1.9251 -4.7731 H 1 LIG1 0.0618 38 H 2.6682 2.7975 6.0685 H 1 LIG1 0.0788 39 H 3.5788 4.0980 5.2925 H 1 LIG1 0.0788 @BOND 1 1 6 2 2 1 10 1 3 1 13 1 4 2 25 1 5 3 25 1 6 4 25 1 7 5 16 1 8 5 24 1 9 7 13 ar 10 7 14 ar 11 7 28 1 12 8 13 ar 13 8 15 ar 14 9 11 ar 15 9 21 ar 16 10 11 1 17 10 26 1 18 10 27 1 19 11 12 ar 20 12 16 ar 21 12 17 1 22 14 15 ar 23 14 18 ar 24 15 20 ar 25 16 19 ar 26 17 29 1 27 17 30 1 28 17 31 1 29 18 22 ar 30 18 32 1 31 19 21 ar 32 19 33 1 33 20 23 ar 34 20 34 1 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 25 1 40 24 38 1 41 24 39 1 @MOLECULE TENOFOVIR 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2762 1.7824 -0.0140 C.ar 1 LIG1 0.1472 2 C 0.6084 0.4606 0.3916 C.ar 1 LIG1 0.1654 3 C 1.1349 2.8024 0.4669 C.ar 1 LIG1 0.1472 4 N 1.6570 0.1016 1.1890 N.ar 1 LIG1 -0.2160 5 N 2.1799 2.4533 1.2532 N.ar 1 LIG1 -0.2188 6 C 2.3762 1.1659 1.5570 C.ar 1 LIG1 0.1205 7 N -0.8575 1.7694 -0.8160 N.ar 1 LIG1 -0.2306 8 C -1.1815 0.5058 -0.8793 C.ar 1 LIG1 0.0984 9 N -0.3554 -0.3494 -0.1839 N.ar 1 LIG1 -0.3124 10 N 0.9618 4.0993 0.1804 N.pl3 1 LIG1 -0.3413 11 C -0.4912 -1.7919 -0.0752 C.3 1 LIG1 0.0521 12 C -1.3694 -2.1922 1.1230 C.3 1 LIG1 0.0746 13 C -1.4818 -3.7182 1.2630 C.3 1 LIG1 -0.0370 14 O -0.7801 -1.6340 2.2891 O.3 1 LIG1 -0.3630 15 C -1.6691 -1.4630 3.3804 C.3 1 LIG1 0.1488 16 P -0.6411 -0.5697 4.6274 P.3 1 LIG1 0.3531 17 O 0.5964 -1.5849 4.8856 O.3 1 LIG1 -0.3225 18 O 0.0501 0.6048 3.7495 O.3 1 LIG1 -0.3225 19 O -1.3855 -0.1291 5.8396 O.2 1 LIG1 -0.2564 20 H 3.2277 0.9596 2.1891 H 1 LIG1 0.1048 21 H -2.0408 0.1608 -1.4360 H 1 LIG1 0.1029 22 H 1.6027 4.7856 0.5507 H 1 LIG1 0.1438 23 H 0.1886 4.3840 -0.4035 H 1 LIG1 0.1438 24 H 0.5042 -2.2290 0.0162 H 1 LIG1 0.0518 25 H -0.9156 -2.1733 -1.0049 H 1 LIG1 0.0518 26 H -2.3637 -1.7681 0.9706 H 1 LIG1 0.0611 27 H -0.5068 -4.1682 1.4523 H 1 LIG1 0.0255 28 H -2.1431 -3.9995 2.0820 H 1 LIG1 0.0255 29 H -1.8841 -4.1647 0.3535 H 1 LIG1 0.0255 30 H -2.5288 -0.8493 3.1094 H 1 LIG1 0.0687 31 H -2.0143 -2.4130 3.7878 H 1 LIG1 0.0687 32 H 1.1551 -1.3192 5.5992 H 1 LIG1 0.2198 33 H 0.5090 0.2777 2.9889 H 1 LIG1 0.2198 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 ar 4 2 4 ar 5 2 9 ar 6 3 5 ar 7 3 10 1 8 4 6 ar 9 5 6 ar 10 6 20 1 11 7 8 ar 12 8 9 ar 13 8 21 1 14 9 11 1 15 10 22 1 16 10 23 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 26 1 23 13 27 1 24 13 28 1 25 13 29 1 26 14 15 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 1 32 16 19 2 33 17 32 1 34 18 33 1 @MOLECULE TENOFOVIR 33 34 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6074 1.6313 0.3686 C.ar 1 LIG1 0.1472 2 C 0.7757 0.2200 0.4006 C.ar 1 LIG1 0.1654 3 C 1.7387 2.3894 0.7613 C.ar 1 LIG1 0.1472 4 N 1.9073 -0.4504 0.7635 N.ar 1 LIG1 -0.2160 5 N 2.8642 1.7320 1.1264 N.ar 1 LIG1 -0.2188 6 C 2.8841 0.3947 1.1051 C.ar 1 LIG1 0.1205 7 N -0.6772 1.9531 -0.0504 N.ar 1 LIG1 -0.2306 8 C -1.2409 0.7930 -0.2539 C.ar 1 LIG1 0.0984 9 N -0.4444 -0.2998 0.0086 N.ar 1 LIG1 -0.3124 10 N 1.7466 3.7282 0.7927 N.pl3 1 LIG1 -0.3413 11 C -0.8196 -1.6977 -0.0983 C.3 1 LIG1 0.0521 12 C -1.1104 -2.3172 1.2801 C.3 1 LIG1 0.0746 13 C -1.5885 -3.7723 1.1515 C.3 1 LIG1 -0.0370 14 O -2.1157 -1.5336 1.9167 O.3 1 LIG1 -0.3630 15 C -2.1459 -1.6231 3.3371 C.3 1 LIG1 0.1488 16 P -1.1884 -0.1599 3.9583 P.3 1 LIG1 0.3531 17 O 0.3410 -0.4874 3.5345 O.3 1 LIG1 -0.3225 18 O -1.5944 1.0161 2.9195 O.3 1 LIG1 -0.3225 19 O -1.4066 0.1443 5.3996 O.2 1 LIG1 -0.2564 20 H 3.8146 -0.0639 1.4063 H 1 LIG1 0.1048 21 H -2.2655 0.7021 -0.5856 H 1 LIG1 0.1029 22 H 2.5803 4.2193 1.0804 H 1 LIG1 0.1438 23 H 0.9179 4.2405 0.5265 H 1 LIG1 0.1438 24 H -1.6957 -1.7752 -0.7439 H 1 LIG1 0.0518 25 H -0.0130 -2.2358 -0.5980 H 1 LIG1 0.0518 26 H -0.1896 -2.2962 1.8641 H 1 LIG1 0.0611 27 H -1.7635 -4.2279 2.1257 H 1 LIG1 0.0255 28 H -2.5189 -3.8319 0.5862 H 1 LIG1 0.0255 29 H -0.8461 -4.3820 0.6360 H 1 LIG1 0.0255 30 H -3.1767 -1.5308 3.6785 H 1 LIG1 0.0687 31 H -1.7390 -2.5540 3.7329 H 1 LIG1 0.0687 32 H 0.9629 0.1496 3.8505 H 1 LIG1 0.2198 33 H -1.4050 0.8002 2.0193 H 1 LIG1 0.2198 @BOND 1 1 2 ar 2 1 3 ar 3 1 7 ar 4 2 4 ar 5 2 9 ar 6 3 5 ar 7 3 10 1 8 4 6 ar 9 5 6 ar 10 6 20 1 11 7 8 ar 12 8 9 ar 13 8 21 1 14 9 11 1 15 10 22 1 16 10 23 1 17 11 12 1 18 11 24 1 19 11 25 1 20 12 13 1 21 12 14 1 22 12 26 1 23 13 27 1 24 13 28 1 25 13 29 1 26 14 15 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 1 32 16 19 2 33 17 32 1 34 18 33 1 @MOLECULE TOLVAPTAN 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0515 2.8673 0.9253 C.2 1 LIG1 0.2511 2 O 0.5956 1.9335 1.4019 O.2 1 LIG1 -0.2696 3 N 0.5211 3.9691 0.3727 N.am 1 LIG1 -0.2671 4 C -1.5514 2.7918 0.9640 C.ar 1 LIG1 0.0402 5 C 1.9340 4.0520 0.2600 C.ar 1 LIG1 0.0423 6 C -0.2269 5.1685 -0.0322 C.3 1 LIG1 0.0202 7 C -2.3084 2.4195 -0.1774 C.ar 1 LIG1 -0.0366 8 C -2.2148 3.0703 2.1770 C.ar 1 LIG1 -0.0476 9 C 2.6751 4.9510 1.0704 C.ar 1 LIG1 0.0036 10 C 2.5897 3.2534 -0.7034 C.ar 1 LIG1 -0.0385 11 C -0.3632 6.1774 1.1181 C.3 1 LIG1 -0.0341 12 C -1.6408 2.0641 -1.4978 C.3 1 LIG1 -0.0389 13 C -3.7158 2.3657 -0.0889 C.ar 1 LIG1 -0.0368 14 C -3.6183 3.0140 2.2563 C.ar 1 LIG1 -0.0397 15 C 4.0756 5.0397 0.8787 C.ar 1 LIG1 -0.0360 16 C 1.9757 5.7831 2.1519 C.3 1 LIG1 0.0820 17 C 3.9820 3.3473 -0.8739 C.ar 1 LIG1 -0.0416 18 C 0.9694 6.7974 1.5735 C.3 1 LIG1 -0.0212 19 C -4.3812 2.6757 1.1146 C.ar 1 LIG1 0.0340 20 C 4.7239 4.2443 -0.0853 C.ar 1 LIG1 0.0414 21 O 2.8727 6.4971 2.9807 O.3 1 LIG1 -0.3871 22 N -5.7991 2.5804 1.1179 N.am 1 LIG1 -0.2815 23 CL 6.4317 4.3680 -0.2972 Cl 1 LIG1 -0.0835 24 C -6.6836 3.1911 1.9292 C.2 1 LIG1 0.2485 25 O -6.3867 3.9587 2.8445 O.2 1 LIG1 -0.2698 26 C -8.1228 2.8566 1.6401 C.ar 1 LIG1 0.0399 27 C -9.0463 2.5396 2.6764 C.ar 1 LIG1 -0.0383 28 C -8.5794 2.8897 0.3007 C.ar 1 LIG1 -0.0494 29 C -8.6349 2.4693 4.1400 C.3 1 LIG1 -0.0390 30 C -10.3917 2.2608 2.3503 C.ar 1 LIG1 -0.0581 31 C -9.9219 2.6078 -0.0118 C.ar 1 LIG1 -0.0610 32 C -10.8292 2.2930 1.0140 C.ar 1 LIG1 -0.0615 33 H 0.2914 5.6434 -0.8669 H 1 LIG1 0.0469 34 H -1.2129 4.9260 -0.4262 H 1 LIG1 0.0469 35 H -1.6460 3.3329 3.0575 H 1 LIG1 0.0626 36 H 2.0226 2.5724 -1.3215 H 1 LIG1 0.0637 37 H -1.0244 6.9822 0.7955 H 1 LIG1 0.0281 38 H -0.8610 5.7089 1.9676 H 1 LIG1 0.0281 39 H -2.3700 1.7239 -2.2335 H 1 LIG1 0.0278 40 H -1.1250 2.9288 -1.9154 H 1 LIG1 0.0278 41 H -0.9144 1.2631 -1.3570 H 1 LIG1 0.0278 42 H -4.2940 2.0849 -0.9575 H 1 LIG1 0.0639 43 H -4.0856 3.2208 3.2065 H 1 LIG1 0.0636 44 H 4.6754 5.7157 1.4694 H 1 LIG1 0.0636 45 H 1.4470 5.0945 2.8127 H 1 LIG1 0.0644 46 H 4.4780 2.7362 -1.6136 H 1 LIG1 0.0633 47 H 1.4292 7.3633 0.7623 H 1 LIG1 0.0294 48 H 0.7234 7.5296 2.3443 H 1 LIG1 0.0294 49 H 3.4070 5.8741 3.4494 H 1 LIG1 0.2102 50 H -6.1995 2.0316 0.3714 H 1 LIG1 0.1551 51 H -7.9029 3.1433 -0.5029 H 1 LIG1 0.0625 52 H -9.4169 2.0179 4.7511 H 1 LIG1 0.0278 53 H -7.7343 1.8672 4.2638 H 1 LIG1 0.0278 54 H -8.4430 3.4691 4.5301 H 1 LIG1 0.0278 55 H -11.0997 2.0169 3.1289 H 1 LIG1 0.0620 56 H -10.2561 2.6379 -1.0384 H 1 LIG1 0.0618 57 H -11.8607 2.0777 0.7770 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 3 5 1 5 3 6 1 6 4 7 ar 7 4 8 ar 8 5 9 ar 9 5 10 ar 10 6 11 1 11 6 33 1 12 6 34 1 13 7 12 1 14 7 13 ar 15 8 14 ar 16 8 35 1 17 9 15 ar 18 9 16 1 19 10 17 ar 20 10 36 1 21 11 18 1 22 11 37 1 23 11 38 1 24 12 39 1 25 12 40 1 26 12 41 1 27 13 19 ar 28 13 42 1 29 14 19 ar 30 14 43 1 31 15 20 ar 32 15 44 1 33 16 18 1 34 16 21 1 35 16 45 1 36 17 20 ar 37 17 46 1 38 18 47 1 39 18 48 1 40 19 22 1 41 20 23 1 42 21 49 1 43 22 24 am 44 22 50 1 45 24 25 2 46 24 26 1 47 26 27 ar 48 26 28 ar 49 27 29 1 50 27 30 ar 51 28 31 ar 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 32 ar 57 30 55 1 58 31 32 ar 59 31 56 1 60 32 57 1 @MOLECULE TOLVAPTAN 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.4345 4.2720 -0.4249 C.2 1 LIG1 0.2511 2 O -0.1904 4.9145 -1.4474 O.2 1 LIG1 -0.2696 3 N 0.5211 3.8794 0.4585 N.am 1 LIG1 -0.2671 4 C -1.8626 3.9091 -0.1322 C.ar 1 LIG1 0.0402 5 C 1.8887 4.1499 0.1888 C.ar 1 LIG1 0.0423 6 C 0.2312 3.2707 1.7648 C.3 1 LIG1 0.0202 7 C -2.3727 2.6128 -0.4041 C.ar 1 LIG1 -0.0366 8 C -2.7195 4.8956 0.3985 C.ar 1 LIG1 -0.0476 9 C 2.6014 5.1177 0.9440 C.ar 1 LIG1 0.0036 10 C 2.5418 3.4123 -0.8238 C.ar 1 LIG1 -0.0385 11 C 0.0634 4.3282 2.8656 C.3 1 LIG1 -0.0341 12 C -1.5038 1.5252 -1.0187 C.3 1 LIG1 -0.0389 13 C -3.7217 2.3222 -0.1088 C.ar 1 LIG1 -0.0368 14 C -4.0631 4.5971 0.6898 C.ar 1 LIG1 -0.0397 15 C 3.9756 5.3172 0.6644 C.ar 1 LIG1 -0.0360 16 C 1.8881 5.9550 2.0133 C.3 1 LIG1 0.0820 17 C 3.9054 3.6264 -1.0907 C.ar 1 LIG1 -0.0416 18 C 1.3483 5.1110 3.1853 C.3 1 LIG1 -0.0212 19 C -4.5700 3.2986 0.4518 C.ar 1 LIG1 0.0340 20 C 4.6225 4.5775 -0.3439 C.ar 1 LIG1 0.0414 21 O 2.6993 6.9747 2.5645 O.3 1 LIG1 -0.3871 22 N -5.9179 2.9248 0.7025 N.am 1 LIG1 -0.2815 23 CL 6.2969 4.8411 -0.6662 Cl 1 LIG1 -0.0835 24 C -6.7966 3.4695 1.5654 C.2 1 LIG1 0.2485 25 O -6.5393 4.3871 2.3445 O.2 1 LIG1 -0.2698 26 C -8.1545 2.8187 1.5582 C.ar 1 LIG1 0.0399 27 C -8.8398 2.4844 2.7609 C.ar 1 LIG1 -0.0383 28 C -8.7831 2.5602 0.3166 C.ar 1 LIG1 -0.0494 29 C -8.2314 2.7144 4.1370 C.3 1 LIG1 -0.0390 30 C -10.1239 1.9008 2.6927 C.ar 1 LIG1 -0.0581 31 C -10.0618 1.9762 0.2616 C.ar 1 LIG1 -0.0610 32 C -10.7333 1.6463 1.4509 C.ar 1 LIG1 -0.0615 33 H -0.6485 2.6292 1.7347 H 1 LIG1 0.0469 34 H 1.0493 2.5998 2.0321 H 1 LIG1 0.0469 35 H -2.3464 5.8919 0.5883 H 1 LIG1 0.0626 36 H 1.9980 2.6733 -1.3942 H 1 LIG1 0.0637 37 H -0.7344 5.0219 2.5985 H 1 LIG1 0.0281 38 H -0.2712 3.8295 3.7758 H 1 LIG1 0.0281 39 H -2.0827 0.6259 -1.2308 H 1 LIG1 0.0278 40 H -1.0678 1.8674 -1.9577 H 1 LIG1 0.0278 41 H -0.6947 1.2486 -0.3425 H 1 LIG1 0.0278 42 H -4.1112 1.3351 -0.3127 H 1 LIG1 0.0639 43 H -4.6890 5.3837 1.0822 H 1 LIG1 0.0636 44 H 4.5548 6.0453 1.2118 H 1 LIG1 0.0636 45 H 1.0565 6.4690 1.5292 H 1 LIG1 0.0644 46 H 4.4000 3.0585 -1.8649 H 1 LIG1 0.0633 47 H 1.1064 5.7750 4.0168 H 1 LIG1 0.0294 48 H 2.1245 4.4403 3.5562 H 1 LIG1 0.0294 49 H 3.4034 6.5695 3.0470 H 1 LIG1 0.2102 50 H -6.2422 2.1071 0.2075 H 1 LIG1 0.1551 51 H -8.2913 2.8184 -0.6105 H 1 LIG1 0.0625 52 H -8.8072 2.2122 4.9148 H 1 LIG1 0.0278 53 H -7.2129 2.3278 4.1830 H 1 LIG1 0.0278 54 H -8.2123 3.7788 4.3719 H 1 LIG1 0.0278 55 H -10.6512 1.6415 3.5991 H 1 LIG1 0.0620 56 H -10.5290 1.7859 -0.6935 H 1 LIG1 0.0618 57 H -11.7157 1.1993 1.4118 H 1 LIG1 0.0618 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 3 5 1 5 3 6 1 6 4 7 ar 7 4 8 ar 8 5 9 ar 9 5 10 ar 10 6 11 1 11 6 33 1 12 6 34 1 13 7 12 1 14 7 13 ar 15 8 14 ar 16 8 35 1 17 9 15 ar 18 9 16 1 19 10 17 ar 20 10 36 1 21 11 18 1 22 11 37 1 23 11 38 1 24 12 39 1 25 12 40 1 26 12 41 1 27 13 19 ar 28 13 42 1 29 14 19 ar 30 14 43 1 31 15 20 ar 32 15 44 1 33 16 18 1 34 16 21 1 35 16 45 1 36 17 20 ar 37 17 46 1 38 18 47 1 39 18 48 1 40 19 22 1 41 20 23 1 42 21 49 1 43 22 24 am 44 22 50 1 45 24 25 2 46 24 26 1 47 26 27 ar 48 26 28 ar 49 27 29 1 50 27 30 ar 51 28 31 ar 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 32 ar 57 30 55 1 58 31 32 ar 59 31 56 1 60 32 57 1 @MOLECULE PRASUGREL 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0190 1.4239 -0.8624 C.ar 1 LIG1 -0.0195 2 C -0.9298 1.2440 0.1381 C.ar 1 LIG1 -0.0011 3 C 0.3998 0.2391 -1.6797 C.3 1 LIG1 0.0259 4 C -1.4960 -0.0901 0.4977 C.3 1 LIG1 -0.0082 5 N 0.1852 -1.0961 -1.0981 N.3 1 LIG1 -0.2846 6 C -1.2095 -1.1466 -0.6064 C.3 1 LIG1 0.0047 7 S -1.3212 2.7377 0.9386 S.2 1 LIG1 -0.0559 8 C -0.2258 3.6204 -0.0991 C.ar 1 LIG1 0.1697 9 C 0.3877 2.7825 -1.0050 C.ar 1 LIG1 -0.0071 10 O -0.1803 4.9493 0.1719 O.3 1 LIG1 -0.4187 11 C 0.6857 5.7924 -0.4345 C.2 1 LIG1 0.3097 12 O 1.5450 5.5069 -1.2685 O.2 1 LIG1 -0.2507 13 C 0.5012 7.2287 0.0370 C.3 1 LIG1 0.0337 14 C 1.1964 -1.4208 -0.0519 C.3 1 LIG1 0.0977 15 C 0.9986 -2.7646 0.6965 C.2 1 LIG1 0.1579 16 C 1.2224 -4.0654 -0.0408 C.3 1 LIG1 0.0195 17 C 0.2239 -5.1787 0.2034 C.3 1 LIG1 -0.0428 18 C 0.2735 -4.4977 -1.1397 C.3 1 LIG1 -0.0428 19 O 0.6989 -2.7874 1.8894 O.2 1 LIG1 -0.2951 20 C 2.6232 -1.4732 -0.5208 C.ar 1 LIG1 0.0121 21 C 3.0260 -2.0059 -1.7755 C.ar 1 LIG1 0.1285 22 C 4.3808 -2.0235 -2.1604 C.ar 1 LIG1 -0.0261 23 C 5.3685 -1.5085 -1.3039 C.ar 1 LIG1 -0.0590 24 C 3.6397 -0.9601 0.3201 C.ar 1 LIG1 -0.0539 25 C 4.9950 -0.9750 -0.0594 C.ar 1 LIG1 -0.0613 26 F 2.1080 -2.5140 -2.6320 F 1 LIG1 -0.2051 27 H -0.1594 0.2616 -2.6158 H 1 LIG1 0.0476 28 H 1.4378 0.3545 -1.9903 H 1 LIG1 0.0476 29 H -1.0711 -0.4161 1.4474 H 1 LIG1 0.0331 30 H -2.5712 -0.0080 0.6584 H 1 LIG1 0.0331 31 H -1.4808 -2.1377 -0.2456 H 1 LIG1 0.0430 32 H -1.8693 -0.9615 -1.4557 H 1 LIG1 0.0430 33 H 1.0989 3.0818 -1.7600 H 1 LIG1 0.0663 34 H 1.2058 7.8908 -0.4665 H 1 LIG1 0.0342 35 H -0.5106 7.5712 -0.1801 H 1 LIG1 0.0342 36 H 0.6687 7.2985 1.1118 H 1 LIG1 0.0342 37 H 1.1302 -0.6352 0.7013 H 1 LIG1 0.0593 38 H 2.2591 -4.3866 -0.1172 H 1 LIG1 0.0378 39 H 0.6117 -6.1933 0.2654 H 1 LIG1 0.0272 40 H -0.6418 -4.9742 0.8312 H 1 LIG1 0.0272 41 H -0.5610 -3.8542 -1.4035 H 1 LIG1 0.0272 42 H 0.7005 -5.0566 -1.9697 H 1 LIG1 0.0272 43 H 4.6612 -2.4350 -3.1187 H 1 LIG1 0.0646 44 H 6.4070 -1.5226 -1.6004 H 1 LIG1 0.0618 45 H 3.3747 -0.5451 1.2818 H 1 LIG1 0.0622 46 H 5.7471 -0.5764 0.6056 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 2 ar 3 1 9 ar 4 2 4 1 5 2 7 ar 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 14 1 14 6 31 1 15 6 32 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 33 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 20 1 28 14 37 1 29 15 16 1 30 15 19 2 31 16 17 1 32 16 18 1 33 16 38 1 34 17 18 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 20 21 ar 40 20 24 ar 41 21 22 ar 42 21 26 1 43 22 23 ar 44 22 43 1 45 23 25 ar 46 23 44 1 47 24 25 ar 48 24 45 1 49 25 46 1 @MOLECULE PRASUGREL 46 49 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2715 1.8474 -0.3683 C.ar 1 LIG1 -0.0195 2 C 0.3404 2.4134 -1.6085 C.ar 1 LIG1 -0.0011 3 C 0.6825 0.4170 -0.2003 C.3 1 LIG1 0.0259 4 C 0.7597 1.6603 -2.8280 C.3 1 LIG1 -0.0082 5 N 0.7537 -0.3875 -1.4319 N.3 1 LIG1 -0.2846 6 C 1.5019 0.3493 -2.4621 C.3 1 LIG1 0.0047 7 S -0.1237 4.0898 -1.5863 S.2 1 LIG1 -0.0559 8 C -0.4260 4.0185 0.1340 C.ar 1 LIG1 0.1697 9 C -0.1660 2.7611 0.6346 C.ar 1 LIG1 -0.0071 10 O -0.8471 5.1980 0.6563 O.3 1 LIG1 -0.4187 11 C -1.0044 5.3974 1.9845 C.2 1 LIG1 0.3097 12 O -0.7781 4.5963 2.8914 O.2 1 LIG1 -0.2507 13 C -1.5161 6.7989 2.2896 C.3 1 LIG1 0.0337 14 C 1.2015 -1.8036 -1.3091 C.3 1 LIG1 0.0977 15 C 0.2912 -2.7584 -0.4897 C.2 1 LIG1 0.1579 16 C 0.6965 -4.2092 -0.4281 C.3 1 LIG1 0.0195 17 C -0.3550 -5.2422 -0.7751 C.3 1 LIG1 -0.0428 18 C 0.7905 -4.9895 -1.7222 C.3 1 LIG1 -0.0428 19 O -0.7313 -2.3921 0.0889 O.2 1 LIG1 -0.2951 20 C 2.6101 -1.9906 -0.8031 C.ar 1 LIG1 0.0121 21 C 3.0025 -1.9043 0.5625 C.ar 1 LIG1 0.1285 22 C 4.3439 -2.0873 0.9516 C.ar 1 LIG1 -0.0261 23 C 5.3311 -2.3613 -0.0093 C.ar 1 LIG1 -0.0590 24 C 3.6286 -2.2682 -1.7462 C.ar 1 LIG1 -0.0539 25 C 4.9703 -2.4520 -1.3632 C.ar 1 LIG1 -0.0613 26 F 2.0873 -1.6484 1.5282 F 1 LIG1 -0.2051 27 H 1.6664 0.4229 0.2655 H 1 LIG1 0.0476 28 H 0.0161 -0.0569 0.5177 H 1 LIG1 0.0476 29 H -0.1255 1.4241 -3.4194 H 1 LIG1 0.0331 30 H 1.3953 2.2848 -3.4562 H 1 LIG1 0.0331 31 H 1.6218 -0.2557 -3.3616 H 1 LIG1 0.0430 32 H 2.5049 0.5737 -2.0948 H 1 LIG1 0.0430 33 H -0.2664 2.4596 1.6664 H 1 LIG1 0.0663 34 H -1.6380 6.9368 3.3641 H 1 LIG1 0.0342 35 H -0.8130 7.5466 1.9226 H 1 LIG1 0.0342 36 H -2.4804 6.9627 1.8084 H 1 LIG1 0.0342 37 H 1.1647 -2.2011 -2.3235 H 1 LIG1 0.0593 38 H 1.3676 -4.4827 0.3835 H 1 LIG1 0.0378 39 H -0.3444 -6.1742 -0.2138 H 1 LIG1 0.0272 40 H -1.3410 -4.8966 -1.0812 H 1 LIG1 0.0272 41 H 0.5599 -4.4795 -2.6557 H 1 LIG1 0.0272 42 H 1.5652 -5.7505 -1.7894 H 1 LIG1 0.0272 43 H 4.6142 -2.0174 1.9949 H 1 LIG1 0.0646 44 H 6.3592 -2.5014 0.2909 H 1 LIG1 0.0618 45 H 3.3770 -2.3408 -2.7943 H 1 LIG1 0.0622 46 H 5.7218 -2.6621 -2.1101 H 1 LIG1 0.0618 @BOND 1 1 3 1 2 1 2 ar 3 1 9 ar 4 2 4 1 5 2 7 ar 6 3 5 1 7 3 27 1 8 3 28 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 14 1 14 6 31 1 15 6 32 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 33 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 20 1 28 14 37 1 29 15 16 1 30 15 19 2 31 16 17 1 32 16 18 1 33 16 38 1 34 17 18 1 35 17 39 1 36 17 40 1 37 18 41 1 38 18 42 1 39 20 21 ar 40 20 24 ar 41 21 22 ar 42 21 26 1 43 22 23 ar 44 22 43 1 45 23 25 ar 46 23 44 1 47 24 25 ar 48 24 45 1 49 25 46 1 @MOLECULE VIGABATRIN 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5850 1.0719 0.5526 C.2 1 LIG1 -0.1012 2 C -0.5231 0.6896 -0.1058 C.2 1 LIG1 -0.0745 3 C -1.3157 -0.5952 0.1009 C.3 1 LIG1 0.0236 4 C -1.3722 -1.4248 -1.1955 C.3 1 LIG1 -0.0241 5 C -2.4277 -2.5485 -1.1578 C.3 1 LIG1 0.0465 6 C -2.5196 -3.3373 -2.4664 C.2 1 LIG1 0.3048 7 O -1.8264 -3.1132 -3.4568 O.2 1 LIG1 -0.2510 8 O -3.4670 -4.3141 -2.3839 O.3 1 LIG1 -0.4806 9 N -0.7722 -1.4130 1.1728 N.3 1 LIG1 -0.3240 10 H 1.0632 2.0120 0.3205 H 1 LIG1 0.0532 11 H 1.0343 0.4651 1.3247 H 1 LIG1 0.0532 12 H -0.9127 1.3509 -0.8663 H 1 LIG1 0.0582 13 H -2.3283 -0.3035 0.3819 H 1 LIG1 0.0502 14 H -1.6095 -0.7586 -2.0268 H 1 LIG1 0.0288 15 H -0.3858 -1.8382 -1.4142 H 1 LIG1 0.0288 16 H -2.2027 -3.2502 -0.3541 H 1 LIG1 0.0378 17 H -3.4095 -2.1256 -0.9419 H 1 LIG1 0.0378 18 H -3.5363 -4.8112 -3.1842 H 1 LIG1 0.2951 19 H -1.3157 -2.2593 1.2624 H 1 LIG1 0.1188 20 H -0.8647 -0.9215 2.0503 H 1 LIG1 0.1188 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 9 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 2 16 6 8 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE VIGABATRIN 20 19 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 1.1715 0.5383 -0.0257 C.2 1 LIG1 -0.1012 2 C -0.1578 0.3639 0.0189 C.2 1 LIG1 -0.0745 3 C -0.8395 -0.9838 0.1332 C.3 1 LIG1 0.0236 4 C -1.6333 -1.3149 -1.1436 C.3 1 LIG1 -0.0241 5 C -2.1004 -2.7829 -1.2066 C.3 1 LIG1 0.0465 6 C -2.8475 -3.1259 -2.4978 C.2 1 LIG1 0.3048 7 O -3.0652 -2.3226 -3.4028 O.2 1 LIG1 -0.2510 8 O -3.2353 -4.4328 -2.5067 O.3 1 LIG1 -0.4806 9 N -1.7407 -0.9662 1.2695 N.3 1 LIG1 -0.3240 10 H 1.5986 1.5266 -0.1107 H 1 LIG1 0.0532 11 H 1.8497 -0.3011 0.0218 H 1 LIG1 0.0532 12 H -0.8047 1.2280 -0.0346 H 1 LIG1 0.0582 13 H -0.0796 -1.7486 0.2991 H 1 LIG1 0.0502 14 H -2.4865 -0.6405 -1.2384 H 1 LIG1 0.0288 15 H -0.9970 -1.1180 -2.0084 H 1 LIG1 0.0288 16 H -1.2404 -3.4480 -1.1200 H 1 LIG1 0.0378 17 H -2.7570 -3.0049 -0.3650 H 1 LIG1 0.0378 18 H -3.6987 -4.6611 -3.2977 H 1 LIG1 0.2951 19 H -2.2187 -1.8532 1.3368 H 1 LIG1 0.1188 20 H -1.2069 -0.8655 2.1211 H 1 LIG1 0.1188 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 9 1 8 3 13 1 9 4 5 1 10 4 14 1 11 4 15 1 12 5 6 1 13 5 16 1 14 5 17 1 15 6 7 2 16 6 8 1 17 8 18 1 18 9 19 1 19 9 20 1 @MOLECULE GABAPENTIN ENACARBIL 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0054 0.7216 0.1188 C.3 1 LIG1 -0.0036 2 C 0.2741 -0.8089 0.0756 C.3 1 LIG1 -0.0454 3 C 1.0704 1.4314 -0.7567 C.3 1 LIG1 -0.0454 4 C 1.7222 -1.2057 0.4212 C.3 1 LIG1 -0.0525 5 C 2.5156 1.0535 -0.3868 C.3 1 LIG1 -0.0525 6 C 2.7307 -0.4629 -0.4636 C.3 1 LIG1 -0.0530 7 C -1.4362 0.9145 -0.4865 C.3 1 LIG1 0.0518 8 O -1.4554 3.1464 -1.4746 O.2 1 LIG1 -0.2510 9 C -1.9426 2.3529 -0.6730 C.2 1 LIG1 0.3053 10 O -2.9944 2.6282 0.1498 O.3 1 LIG1 -0.4806 11 C 0.0448 1.1993 1.6042 C.3 1 LIG1 0.0209 12 N -0.0472 2.6473 1.7573 N.am 1 LIG1 -0.2805 13 C -0.7737 3.2731 2.7538 C.2 1 LIG1 0.4032 14 O -1.3579 2.7157 3.6846 O.2 1 LIG1 -0.2264 15 O -0.7693 4.6097 2.4859 O.3 1 LIG1 -0.4107 16 C -1.5039 5.4866 3.3157 C.3 1 LIG1 0.2480 17 C -0.8498 5.5999 4.7076 C.3 1 LIG1 0.0101 18 O -2.8557 5.1503 3.4946 O.3 1 LIG1 -0.4247 19 C -3.6423 5.1721 2.3865 C.2 1 LIG1 0.3125 20 O -3.2928 5.5039 1.2506 O.2 1 LIG1 -0.2505 21 C -5.0729 4.7039 2.6906 C.3 1 LIG1 0.0509 22 C -6.0242 4.9108 1.4980 C.3 1 LIG1 -0.0525 23 C -5.0832 3.2391 3.1623 C.3 1 LIG1 -0.0525 24 H -0.4118 -1.3341 0.7417 H 1 LIG1 0.0271 25 H 0.0602 -1.1882 -0.9247 H 1 LIG1 0.0271 26 H 0.9062 1.1731 -1.8039 H 1 LIG1 0.0271 27 H 0.9713 2.5151 -0.7043 H 1 LIG1 0.0271 28 H 1.9345 -1.0084 1.4715 H 1 LIG1 0.0265 29 H 1.8463 -2.2811 0.2909 H 1 LIG1 0.0265 30 H 3.2097 1.5559 -1.0611 H 1 LIG1 0.0265 31 H 2.7535 1.4124 0.6148 H 1 LIG1 0.0265 32 H 3.7482 -0.7127 -0.1617 H 1 LIG1 0.0265 33 H 2.6237 -0.7945 -1.4972 H 1 LIG1 0.0265 34 H -1.4780 0.4523 -1.4735 H 1 LIG1 0.0383 35 H -2.1601 0.3658 0.1184 H 1 LIG1 0.0383 36 H -3.2978 3.5188 0.0535 H 1 LIG1 0.2951 37 H -0.7494 0.7047 2.1661 H 1 LIG1 0.0469 38 H 0.9751 0.9014 2.0847 H 1 LIG1 0.0469 39 H 0.3671 3.2441 1.0561 H 1 LIG1 0.1520 40 H -1.4652 6.4634 2.8302 H 1 LIG1 0.1204 41 H -1.3436 6.3870 5.2778 H 1 LIG1 0.0301 42 H -0.9339 4.6695 5.2685 H 1 LIG1 0.0301 43 H 0.2041 5.8585 4.6016 H 1 LIG1 0.0301 44 H -5.4322 5.3241 3.5123 H 1 LIG1 0.0408 45 H -7.0485 4.6554 1.7705 H 1 LIG1 0.0237 46 H -6.0270 5.9496 1.1653 H 1 LIG1 0.0237 47 H -5.7440 4.2866 0.6485 H 1 LIG1 0.0237 48 H -6.0915 2.9259 3.4338 H 1 LIG1 0.0237 49 H -4.7274 2.5655 2.3819 H 1 LIG1 0.0237 50 H -4.4529 3.0915 4.0401 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 2 4 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 6 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 32 1 18 6 33 1 19 7 9 1 20 7 34 1 21 7 35 1 22 8 9 2 23 9 10 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 am 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 16 17 1 34 16 18 1 35 16 40 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 19 1 40 19 20 2 41 19 21 1 42 21 22 1 43 21 23 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 23 50 1 @MOLECULE GABAPENTIN ENACARBIL 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4059 1.1530 -0.3878 C.3 1 LIG1 -0.0036 2 C 0.3081 0.0038 -1.4353 C.3 1 LIG1 -0.0454 3 C 1.7699 1.0071 0.3527 C.3 1 LIG1 -0.0454 4 C 0.5716 -1.4068 -0.8748 C.3 1 LIG1 -0.0525 5 C 2.0144 -0.3973 0.9331 C.3 1 LIG1 -0.0525 6 C 1.9221 -1.4747 -0.1532 C.3 1 LIG1 -0.0530 7 C 0.3384 2.4784 -1.2212 C.3 1 LIG1 0.0518 8 O 1.2070 4.0223 0.4810 O.2 1 LIG1 -0.2510 9 C 0.5089 3.8333 -0.5121 C.2 1 LIG1 0.3053 10 O -0.1914 4.8105 -1.1552 O.3 1 LIG1 -0.4806 11 C -0.8088 1.0373 0.5869 C.3 1 LIG1 0.0209 12 N -0.7480 1.9387 1.7335 N.am 1 LIG1 -0.2805 13 C -1.6938 2.9108 2.0097 C.2 1 LIG1 0.4032 14 O -2.7187 3.1311 1.3618 O.2 1 LIG1 -0.2264 15 O -1.2764 3.5910 3.1138 O.3 1 LIG1 -0.4107 16 C -1.9466 4.7767 3.4895 C.3 1 LIG1 0.2480 17 C -1.7628 5.8780 2.4231 C.3 1 LIG1 0.0101 18 O -3.3204 4.6272 3.7324 O.3 1 LIG1 -0.4247 19 C -3.6652 3.8895 4.8196 C.2 1 LIG1 0.3125 20 O -2.8870 3.3649 5.6201 O.2 1 LIG1 -0.2505 21 C -5.1887 3.7627 4.9659 C.3 1 LIG1 0.0509 22 C -5.5926 2.7155 6.0195 C.3 1 LIG1 -0.0525 23 C -5.8304 5.1290 5.2616 C.3 1 LIG1 -0.0525 24 H -0.6693 0.0201 -1.9195 H 1 LIG1 0.0271 25 H 1.0327 0.1769 -2.2325 H 1 LIG1 0.0271 26 H 2.5799 1.2395 -0.3401 H 1 LIG1 0.0271 27 H 1.8626 1.7253 1.1653 H 1 LIG1 0.0271 28 H -0.2271 -1.7080 -0.1977 H 1 LIG1 0.0265 29 H 0.5575 -2.1311 -1.6898 H 1 LIG1 0.0265 30 H 2.9985 -0.4338 1.4013 H 1 LIG1 0.0265 31 H 1.2947 -0.6064 1.7249 H 1 LIG1 0.0265 32 H 2.0624 -2.4629 0.2858 H 1 LIG1 0.0265 33 H 2.7296 -1.3375 -0.8735 H 1 LIG1 0.0265 34 H 1.1087 2.4567 -1.9930 H 1 LIG1 0.0383 35 H -0.6103 2.5015 -1.7602 H 1 LIG1 0.0383 36 H -0.0887 5.6538 -0.7423 H 1 LIG1 0.2951 37 H -1.7379 1.1748 0.0312 H 1 LIG1 0.0469 38 H -0.8741 0.0359 1.0081 H 1 LIG1 0.0469 39 H 0.0458 1.8907 2.3554 H 1 LIG1 0.1520 40 H -1.4728 5.1093 4.4149 H 1 LIG1 0.1204 41 H -2.2945 5.6417 1.5018 H 1 LIG1 0.0301 42 H -2.1512 6.8218 2.8065 H 1 LIG1 0.0301 43 H -0.7028 6.0043 2.2007 H 1 LIG1 0.0301 44 H -5.5617 3.4194 4.0005 H 1 LIG1 0.0408 45 H -6.6739 2.5773 6.0344 H 1 LIG1 0.0237 46 H -5.1446 1.7439 5.8075 H 1 LIG1 0.0237 47 H -5.2846 3.0155 7.0220 H 1 LIG1 0.0237 48 H -6.9168 5.0467 5.3018 H 1 LIG1 0.0237 49 H -5.4937 5.5280 6.2193 H 1 LIG1 0.0237 50 H -5.5911 5.8631 4.4912 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 2 4 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 6 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 32 1 18 6 33 1 19 7 9 1 20 7 34 1 21 7 35 1 22 8 9 2 23 9 10 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 am 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 16 17 1 34 16 18 1 35 16 40 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 19 1 40 19 20 2 41 19 21 1 42 21 22 1 43 21 23 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 23 50 1 @MOLECULE GABAPENTIN ENACARBIL 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.0338 1.6204 -0.1990 C.3 1 LIG1 -0.0036 2 C 0.7154 0.2565 -0.2757 C.3 1 LIG1 -0.0454 3 C 0.2266 2.3820 -1.5340 C.3 1 LIG1 -0.0454 4 C 2.2032 0.3564 -0.6626 C.3 1 LIG1 -0.0525 5 C 1.7167 2.5012 -1.9006 C.3 1 LIG1 -0.0525 6 C 2.3853 1.1240 -1.9767 C.3 1 LIG1 -0.0530 7 C -1.5472 1.2512 -0.0288 C.3 1 LIG1 0.0518 8 O -2.5217 3.4209 -0.6441 O.2 1 LIG1 -0.2510 9 C -2.6067 2.3670 -0.0183 C.2 1 LIG1 0.3053 10 O -3.6755 2.0160 0.7520 O.3 1 LIG1 -0.4806 11 C 0.4978 2.4068 1.0411 C.3 1 LIG1 0.0209 12 N 0.0172 3.7821 1.1325 N.am 1 LIG1 -0.2805 13 C -0.7263 4.2777 2.1895 C.2 1 LIG1 0.4032 14 O -1.0562 3.6542 3.2001 O.2 1 LIG1 -0.2264 15 O -1.0433 5.5708 1.9009 O.3 1 LIG1 -0.4107 16 C -1.9795 6.2504 2.7119 C.3 1 LIG1 0.2480 17 C -3.3795 5.6098 2.5969 C.3 1 LIG1 0.0101 18 O -1.6410 6.3222 4.0717 O.3 1 LIG1 -0.4247 19 C -0.5628 7.0859 4.3867 C.2 1 LIG1 0.3125 20 O 0.1247 7.7366 3.5958 O.2 1 LIG1 -0.2505 21 C -0.2643 7.0618 5.8930 C.3 1 LIG1 0.0509 22 C 1.0993 7.6906 6.2319 C.3 1 LIG1 -0.0525 23 C -1.3994 7.7253 6.6913 C.3 1 LIG1 -0.0525 24 H 0.6270 -0.2737 0.6737 H 1 LIG1 0.0271 25 H 0.2301 -0.3831 -1.0144 H 1 LIG1 0.0271 26 H -0.2880 1.8668 -2.3462 H 1 LIG1 0.0271 27 H -0.1929 3.3861 -1.5099 H 1 LIG1 0.0271 28 H 2.7765 0.8358 0.1302 H 1 LIG1 0.0265 29 H 2.6209 -0.6456 -0.7655 H 1 LIG1 0.0265 30 H 1.8183 3.0102 -2.8595 H 1 LIG1 0.0265 31 H 2.2339 3.1246 -1.1707 H 1 LIG1 0.0265 32 H 3.4465 1.2342 -2.2018 H 1 LIG1 0.0265 33 H 1.9515 0.5522 -2.7981 H 1 LIG1 0.0265 34 H -1.8449 0.5770 -0.8326 H 1 LIG1 0.0383 35 H -1.6624 0.6739 0.8902 H 1 LIG1 0.0383 36 H -4.3439 2.6834 0.7606 H 1 LIG1 0.2951 37 H 0.2678 1.8517 1.9521 H 1 LIG1 0.0469 38 H 1.5834 2.4795 1.0180 H 1 LIG1 0.0469 39 H 0.1964 4.4176 0.3687 H 1 LIG1 0.1520 40 H -2.0322 7.2684 2.3214 H 1 LIG1 0.1204 41 H -3.4111 4.6218 3.0554 H 1 LIG1 0.0301 42 H -4.1098 6.2420 3.1024 H 1 LIG1 0.0301 43 H -3.6623 5.5249 1.5472 H 1 LIG1 0.0301 44 H -0.2227 6.0106 6.1803 H 1 LIG1 0.0408 45 H 1.3276 7.5742 7.2915 H 1 LIG1 0.0237 46 H 1.9067 7.2165 5.6724 H 1 LIG1 0.0237 47 H 1.1162 8.7577 6.0061 H 1 LIG1 0.0237 48 H -1.2150 7.6502 7.7632 H 1 LIG1 0.0237 49 H -1.4928 8.7839 6.4455 H 1 LIG1 0.0237 50 H -2.3618 7.2508 6.4959 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 2 4 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 6 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 32 1 18 6 33 1 19 7 9 1 20 7 34 1 21 7 35 1 22 8 9 2 23 9 10 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 am 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 16 17 1 34 16 18 1 35 16 40 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 19 1 40 19 20 2 41 19 21 1 42 21 22 1 43 21 23 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 23 50 1 @MOLECULE GABAPENTIN ENACARBIL 50 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.4015 1.2575 -0.1690 C.3 1 LIG1 -0.0036 2 C 1.7763 0.9041 -0.8111 C.3 1 LIG1 -0.0454 3 C -0.4296 2.0442 -1.2274 C.3 1 LIG1 -0.0454 4 C 2.5241 2.0973 -1.4363 C.3 1 LIG1 -0.0525 5 C 0.3132 3.2530 -1.8238 C.3 1 LIG1 -0.0525 6 C 1.6458 2.8332 -2.4546 C.3 1 LIG1 -0.0530 7 C -0.2626 -0.1188 0.1767 C.3 1 LIG1 0.0518 8 O -2.5118 0.7523 0.6625 O.2 1 LIG1 -0.2510 9 C -1.6938 -0.1613 0.7407 C.2 1 LIG1 0.3053 10 O -1.9476 -1.3717 1.3144 O.3 1 LIG1 -0.4806 11 C 0.6606 2.0979 1.1201 C.3 1 LIG1 0.0209 12 N -0.5474 2.6284 1.7365 N.am 1 LIG1 -0.2805 13 C -0.5355 3.5029 2.8066 C.2 1 LIG1 0.4032 14 O 0.4677 3.9479 3.3689 O.2 1 LIG1 -0.2264 15 O -1.8215 3.7828 3.1328 O.3 1 LIG1 -0.4107 16 C -2.0135 4.6895 4.1798 C.3 1 LIG1 0.2480 17 C -3.5119 4.6812 4.5303 C.3 1 LIG1 0.0101 18 O -1.6353 5.9903 3.8131 O.3 1 LIG1 -0.4247 19 C -1.2982 6.8337 4.8225 C.2 1 LIG1 0.3125 20 O -1.3185 6.5741 6.0283 O.2 1 LIG1 -0.2505 21 C -0.8622 8.2085 4.2952 C.3 1 LIG1 0.0509 22 C -0.7275 9.2534 5.4177 C.3 1 LIG1 -0.0525 23 C 0.4365 8.0957 3.4782 C.3 1 LIG1 -0.0525 24 H 2.4213 0.4232 -0.0743 H 1 LIG1 0.0271 25 H 1.6293 0.1640 -1.5992 H 1 LIG1 0.0271 26 H -0.7018 1.3709 -2.0415 H 1 LIG1 0.0271 27 H -1.3713 2.4007 -0.8139 H 1 LIG1 0.0271 28 H 2.8582 2.7904 -0.6649 H 1 LIG1 0.0265 29 H 3.4307 1.7422 -1.9272 H 1 LIG1 0.0265 30 H -0.3127 3.7323 -2.5770 H 1 LIG1 0.0265 31 H 0.4873 4.0038 -1.0525 H 1 LIG1 0.0265 32 H 2.1710 3.7082 -2.8385 H 1 LIG1 0.0265 33 H 1.4562 2.1845 -3.3108 H 1 LIG1 0.0265 34 H -0.2852 -0.7395 -0.7199 H 1 LIG1 0.0383 35 H 0.3808 -0.6497 0.8802 H 1 LIG1 0.0383 36 H -2.8263 -1.4274 1.6568 H 1 LIG1 0.2951 37 H 1.1913 1.4940 1.8577 H 1 LIG1 0.0469 38 H 1.3094 2.9462 0.9053 H 1 LIG1 0.0469 39 H -1.4514 2.3415 1.3859 H 1 LIG1 0.1520 40 H -1.4274 4.3404 5.0341 H 1 LIG1 0.1204 41 H -4.0986 5.0189 3.6753 H 1 LIG1 0.0301 42 H -3.8227 3.6700 4.7943 H 1 LIG1 0.0301 43 H -3.7122 5.3357 5.3787 H 1 LIG1 0.0301 44 H -1.6526 8.5455 3.6238 H 1 LIG1 0.0408 45 H -0.5083 10.2388 5.0060 H 1 LIG1 0.0237 46 H -1.6496 9.3405 5.9938 H 1 LIG1 0.0237 47 H 0.0771 8.9982 6.1086 H 1 LIG1 0.0237 48 H 0.7112 9.0601 3.0504 H 1 LIG1 0.0237 49 H 1.2686 7.7600 4.0984 H 1 LIG1 0.0237 50 H 0.3341 7.3928 2.6504 H 1 LIG1 0.0237 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 2 4 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 6 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 32 1 18 6 33 1 19 7 9 1 20 7 34 1 21 7 35 1 22 8 9 2 23 9 10 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 13 am 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 16 17 1 34 16 18 1 35 16 40 1 36 17 41 1 37 17 42 1 38 17 43 1 39 18 19 1 40 19 20 2 41 19 21 1 42 21 22 1 43 21 23 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 23 50 1 @MOLECULE LINAGLIPTIN 63 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2232 1.6997 0.0252 C.ar 1 LIG1 0.1497 2 N 0.0090 0.7613 -0.8987 N.ar 1 LIG1 -0.2347 3 N 1.3207 1.8381 0.7730 N.ar 1 LIG1 -0.2302 4 C 0.9912 -0.1433 -1.0974 C.ar 1 LIG1 0.0495 5 C 2.3220 0.9484 0.5962 C.ar 1 LIG1 0.0748 6 C 2.1996 -0.0969 -0.3598 C.ar 1 LIG1 0.0214 7 C 4.4213 -0.9216 0.2251 C.ar 1 LIG1 -0.0610 8 C 3.2469 -1.0274 -0.5429 C.ar 1 LIG1 -0.0509 9 C 4.5515 0.1094 1.1735 C.ar 1 LIG1 -0.0597 10 C 3.5070 1.0360 1.3550 C.ar 1 LIG1 -0.0356 11 C 0.7161 -1.2009 -2.1509 C.3 1 LIG1 -0.0216 12 C -0.8954 2.7077 0.2504 C.3 1 LIG1 0.0906 13 N -1.4465 2.6643 1.6242 N.ar 1 LIG1 -0.2516 14 C -1.5663 3.4655 3.8672 C.ar 1 LIG1 0.1537 15 C -2.4575 2.5008 4.1883 C.ar 1 LIG1 0.1698 16 C -0.9914 3.5947 2.5217 C.ar 1 LIG1 0.2829 17 N -2.8587 1.5808 3.1871 N.ar 1 LIG1 -0.2795 18 C -2.3533 1.6594 1.9146 C.ar 1 LIG1 0.3337 19 N -2.8269 2.5908 5.5199 N.ar 1 LIG1 -0.1959 20 C -2.1393 3.6479 5.9614 C.ar 1 LIG1 0.2016 21 N -1.3318 4.2196 5.0223 N.ar 1 LIG1 -0.2946 22 O -0.1722 4.4757 2.2585 O.2 1 LIG1 -0.2652 23 O -2.7053 0.8446 1.0574 O.2 1 LIG1 -0.2462 24 C -3.8217 0.5298 3.5287 C.3 1 LIG1 0.0181 25 C -0.3926 5.3293 5.1675 C.3 1 LIG1 0.0878 26 C -0.8930 6.6048 4.6260 C.1 1 LIG1 -0.0806 27 C -1.3228 7.6523 4.1693 C.1 1 LIG1 -0.1038 28 C -1.8533 8.9050 3.6130 C.3 1 LIG1 -0.0025 29 N -2.2265 4.1058 7.2813 N.pl3 1 LIG1 -0.2994 30 C -2.4136 5.4918 7.7194 C.3 1 LIG1 0.0149 31 C -1.4273 5.8865 8.8340 C.3 1 LIG1 -0.0357 32 C -1.5694 4.9469 10.0376 C.3 1 LIG1 -0.0349 33 C -2.4605 3.2167 8.4207 C.3 1 LIG1 0.0300 34 C -1.4674 3.4886 9.5667 C.3 1 LIG1 0.0208 35 N -1.7503 2.5975 10.6751 N.3 1 LIG1 -0.3259 36 H 5.2232 -1.6321 0.0865 H 1 LIG1 0.0618 37 H 3.1642 -1.8250 -1.2662 H 1 LIG1 0.0625 38 H 5.4533 0.1900 1.7626 H 1 LIG1 0.0618 39 H 3.6145 1.8247 2.0849 H 1 LIG1 0.0639 40 H 0.7497 -2.1962 -1.7074 H 1 LIG1 0.0293 41 H -0.2675 -1.0680 -2.6034 H 1 LIG1 0.0293 42 H 1.4610 -1.1484 -2.9451 H 1 LIG1 0.0293 43 H -1.6920 2.5437 -0.4787 H 1 LIG1 0.0575 44 H -0.5131 3.6942 -0.0168 H 1 LIG1 0.0575 45 H -4.1643 0.5896 4.5615 H 1 LIG1 0.0458 46 H -4.7045 0.5964 2.8913 H 1 LIG1 0.0458 47 H -3.3756 -0.4560 3.3906 H 1 LIG1 0.0458 48 H -0.1287 5.4657 6.2135 H 1 LIG1 0.0629 49 H 0.5378 5.0793 4.6586 H 1 LIG1 0.0629 50 H -1.9335 8.8223 2.5291 H 1 LIG1 0.0362 51 H -2.8402 9.1053 4.0303 H 1 LIG1 0.0362 52 H -1.1861 9.7307 3.8602 H 1 LIG1 0.0362 53 H -2.3292 6.1770 6.8796 H 1 LIG1 0.0464 54 H -3.4364 5.6048 8.0815 H 1 LIG1 0.0464 55 H -0.4039 5.8488 8.4607 H 1 LIG1 0.0281 56 H -1.6061 6.9166 9.1428 H 1 LIG1 0.0281 57 H -0.8038 5.1678 10.7822 H 1 LIG1 0.0281 58 H -2.5348 5.1188 10.5164 H 1 LIG1 0.0281 59 H -3.4883 3.3400 8.7656 H 1 LIG1 0.0480 60 H -2.3653 2.1787 8.0994 H 1 LIG1 0.0480 61 H -0.4531 3.2896 9.2183 H 1 LIG1 0.0474 62 H -1.6469 1.6381 10.3766 H 1 LIG1 0.1185 63 H -1.0755 2.7448 11.4121 H 1 LIG1 0.1185 @BOND 1 1 2 ar 2 1 3 ar 3 1 12 1 4 2 4 ar 5 3 5 ar 6 4 6 ar 7 4 11 1 8 5 6 ar 9 5 10 ar 10 6 8 ar 11 7 8 ar 12 7 9 ar 13 7 36 1 14 8 37 1 15 9 10 ar 16 9 38 1 17 10 39 1 18 11 40 1 19 11 41 1 20 11 42 1 21 12 13 1 22 12 43 1 23 12 44 1 24 13 16 ar 25 13 18 ar 26 14 16 ar 27 14 15 ar 28 14 21 ar 29 15 17 ar 30 15 19 ar 31 16 22 2 32 17 18 ar 33 17 24 1 34 18 23 2 35 19 20 ar 36 20 21 ar 37 20 29 1 38 21 25 1 39 24 45 1 40 24 46 1 41 24 47 1 42 25 26 1 43 25 48 1 44 25 49 1 45 26 27 3 46 27 28 1 47 28 50 1 48 28 51 1 49 28 52 1 50 29 30 1 51 29 33 1 52 30 31 1 53 30 53 1 54 30 54 1 55 31 32 1 56 31 55 1 57 31 56 1 58 32 34 1 59 32 57 1 60 32 58 1 61 33 34 1 62 33 59 1 63 33 60 1 64 34 35 1 65 34 61 1 66 35 62 1 67 35 63 1 @MOLECULE LINAGLIPTIN 63 67 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C -0.1019 1.5098 0.0297 C.ar 1 LIG1 0.1497 2 N -0.4043 0.4761 -0.7579 N.ar 1 LIG1 -0.2347 3 N 1.1076 1.8135 0.5072 N.ar 1 LIG1 -0.2302 4 C 0.6052 -0.3506 -1.1043 C.ar 1 LIG1 0.0495 5 C 2.1386 1.0054 0.1767 C.ar 1 LIG1 0.0748 6 C 1.9300 -0.1289 -0.6547 C.ar 1 LIG1 0.0214 7 C 4.3006 -0.6938 -0.5161 C.ar 1 LIG1 -0.0610 8 C 3.0087 -0.9741 -0.9986 C.ar 1 LIG1 -0.0509 9 C 4.5167 0.4264 0.3072 C.ar 1 LIG1 -0.0597 10 C 3.4407 1.2677 0.6492 C.ar 1 LIG1 -0.0356 11 C 0.2291 -1.5196 -1.9965 C.3 1 LIG1 -0.0216 12 C -1.2493 2.4292 0.4247 C.3 1 LIG1 0.0906 13 N -1.4900 2.4606 1.8855 N.ar 1 LIG1 -0.2516 14 C -1.2195 3.4474 4.0392 C.ar 1 LIG1 0.1537 15 C -1.9126 2.4386 4.6142 C.ar 1 LIG1 0.1698 16 C -0.9576 3.5052 2.5954 C.ar 1 LIG1 0.2829 17 N -2.4146 1.3994 3.7910 N.ar 1 LIG1 -0.2795 18 C -2.2016 1.4084 2.4361 C.ar 1 LIG1 0.3337 19 N -1.9978 2.6133 5.9858 N.ar 1 LIG1 -0.1959 20 C -1.3510 3.7642 6.1888 C.ar 1 LIG1 0.2016 21 N -0.8304 4.3219 5.0594 N.ar 1 LIG1 -0.2946 22 O -0.3096 4.4278 2.1000 O.2 1 LIG1 -0.2652 23 O -2.6377 0.4916 1.7349 O.2 1 LIG1 -0.2462 24 C -3.1643 0.3007 4.4070 C.3 1 LIG1 0.0181 25 C -0.0106 5.5243 4.9244 C.3 1 LIG1 0.0878 26 C -0.7485 6.6867 4.3995 C.1 1 LIG1 -0.0806 27 C -1.3765 7.6376 3.9612 C.1 1 LIG1 -0.1038 28 C -2.1463 8.7720 3.4313 C.3 1 LIG1 -0.0025 29 N -1.1940 4.3314 7.4572 N.pl3 1 LIG1 -0.2994 30 C -1.4959 5.7144 7.8341 C.3 1 LIG1 0.0149 31 C -2.8250 5.8078 8.6055 C.3 1 LIG1 -0.0357 32 C -2.7945 4.9242 9.8602 C.3 1 LIG1 -0.0349 33 C -1.0512 3.5354 8.6759 C.3 1 LIG1 0.0300 34 C -2.3644 3.4989 9.4801 C.3 1 LIG1 0.0208 35 N -2.1790 2.7079 10.6812 N.3 1 LIG1 -0.3259 36 H 5.1268 -1.3388 -0.7779 H 1 LIG1 0.0618 37 H 2.8614 -1.8381 -1.6294 H 1 LIG1 0.0625 38 H 5.5087 0.6409 0.6771 H 1 LIG1 0.0618 39 H 3.6146 2.1258 1.2816 H 1 LIG1 0.0639 40 H 0.7800 -1.4729 -2.9360 H 1 LIG1 0.0293 41 H 0.4616 -2.4636 -1.5032 H 1 LIG1 0.0293 42 H -0.8362 -1.5169 -2.2311 H 1 LIG1 0.0293 43 H -2.1595 2.1290 -0.0991 H 1 LIG1 0.0575 44 H -1.0402 3.4180 0.0133 H 1 LIG1 0.0575 45 H -3.2860 0.4228 5.4831 H 1 LIG1 0.0458 46 H -4.1636 0.2285 3.9752 H 1 LIG1 0.0458 47 H -2.6531 -0.6490 4.2432 H 1 LIG1 0.0458 48 H 0.4327 5.7897 5.8834 H 1 LIG1 0.0629 49 H 0.8243 5.3140 4.2564 H 1 LIG1 0.0629 50 H -3.0964 8.4180 3.0311 H 1 LIG1 0.0362 51 H -2.3392 9.4913 4.2273 H 1 LIG1 0.0362 52 H -1.5832 9.2607 2.6361 H 1 LIG1 0.0362 53 H -0.6773 6.1161 8.4327 H 1 LIG1 0.0464 54 H -1.5727 6.3435 6.9514 H 1 LIG1 0.0464 55 H -3.0259 6.8429 8.8823 H 1 LIG1 0.0281 56 H -3.6443 5.4948 7.9568 H 1 LIG1 0.0281 57 H -2.0929 5.3486 10.5801 H 1 LIG1 0.0281 58 H -3.7733 4.9158 10.3411 H 1 LIG1 0.0281 59 H -0.7450 2.5224 8.4116 H 1 LIG1 0.0480 60 H -0.2432 3.9507 9.2802 H 1 LIG1 0.0480 61 H -3.1441 3.0297 8.8785 H 1 LIG1 0.0474 62 H -1.8695 1.7795 10.4312 H 1 LIG1 0.1185 63 H -1.4452 3.1120 11.2454 H 1 LIG1 0.1185 @BOND 1 1 2 ar 2 1 3 ar 3 1 12 1 4 2 4 ar 5 3 5 ar 6 4 6 ar 7 4 11 1 8 5 6 ar 9 5 10 ar 10 6 8 ar 11 7 8 ar 12 7 9 ar 13 7 36 1 14 8 37 1 15 9 10 ar 16 9 38 1 17 10 39 1 18 11 40 1 19 11 41 1 20 11 42 1 21 12 13 1 22 12 43 1 23 12 44 1 24 13 16 ar 25 13 18 ar 26 14 16 ar 27 14 15 ar 28 14 21 ar 29 15 17 ar 30 15 19 ar 31 16 22 2 32 17 18 ar 33 17 24 1 34 18 23 2 35 19 20 ar 36 20 21 ar 37 20 29 1 38 21 25 1 39 24 45 1 40 24 46 1 41 24 47 1 42 25 26 1 43 25 48 1 44 25 49 1 45 26 27 3 46 27 28 1 47 28 50 1 48 28 51 1 49 28 52 1 50 29 30 1 51 29 33 1 52 30 31 1 53 30 53 1 54 30 54 1 55 31 32 1 56 31 55 1 57 31 56 1 58 32 34 1 59 32 57 1 60 32 58 1 61 33 34 1 62 33 59 1 63 33 60 1 64 34 35 1 65 34 61 1 66 35 62 1 67 35 63 1 @MOLECULE INDACATEROL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2055 2.0700 0.0934 C.ar 1 LIG1 0.0915 2 C -0.3373 0.7709 0.2005 C.ar 1 LIG1 0.1407 3 C 0.5263 -0.3350 0.2885 C.ar 1 LIG1 -0.0178 4 C 1.9207 -0.1493 0.2779 C.ar 1 LIG1 -0.0519 5 C 2.4810 1.1467 0.1838 C.ar 1 LIG1 -0.0086 6 C 1.6074 2.2623 0.0781 C.ar 1 LIG1 0.0078 7 C 2.0658 3.6554 -0.0576 C.ar 1 LIG1 -0.0471 8 C 1.2029 4.6863 -0.1497 C.ar 1 LIG1 0.0034 9 C -0.2447 4.4856 -0.1188 C.ar 1 LIG1 0.2493 10 N -0.6494 3.2033 -0.0032 N.ar 1 LIG1 -0.3192 11 O -1.0616 5.4001 -0.1925 O.2 1 LIG1 -0.2679 12 O -1.6875 0.5598 0.2160 O.3 1 LIG1 -0.5047 13 C 4.0012 1.3237 0.1774 C.3 1 LIG1 0.0932 14 C 4.5303 1.4580 -1.2623 C.3 1 LIG1 0.0264 15 O 4.6778 0.2475 0.8009 O.3 1 LIG1 -0.3859 16 N 5.9201 1.9162 -1.2882 N.3 1 LIG1 -0.3099 17 C 6.4693 2.0966 -2.6325 C.3 1 LIG1 0.0157 18 C 9.2817 3.7396 -4.5026 C.ar 1 LIG1 -0.0548 19 C 6.7345 4.5299 -5.4828 C.ar 1 LIG1 -0.0548 20 C 9.1905 4.5607 -5.6525 C.ar 1 LIG1 -0.0442 21 C 7.9103 4.9552 -6.1470 C.ar 1 LIG1 -0.0442 22 C 10.4867 4.9903 -6.3252 C.3 1 LIG1 -0.0303 23 C 7.7535 5.8352 -7.3791 C.3 1 LIG1 -0.0303 24 C 10.9470 3.9921 -7.3944 C.3 1 LIG1 -0.0613 25 C 7.7234 7.3279 -7.0291 C.3 1 LIG1 -0.0613 26 C 5.7438 3.1603 -3.4964 C.3 1 LIG1 -0.0116 27 C 7.9719 2.4668 -2.6401 C.3 1 LIG1 -0.0116 28 C 8.0991 3.3307 -3.8661 C.ar 1 LIG1 -0.0424 29 C 6.8552 3.7175 -4.3443 C.ar 1 LIG1 -0.0424 30 H 0.1199 -1.3330 0.3649 H 1 LIG1 0.0655 31 H 2.5559 -1.0203 0.3427 H 1 LIG1 0.0622 32 H 3.1244 3.8590 -0.0970 H 1 LIG1 0.0626 33 H 1.5885 5.6899 -0.2532 H 1 LIG1 0.0672 34 H -1.6436 3.0395 0.0173 H 1 LIG1 0.1690 35 H -2.2016 1.3483 0.1527 H 1 LIG1 0.2922 36 H 4.2517 2.2114 0.7581 H 1 LIG1 0.0656 37 H 3.9070 2.1737 -1.7988 H 1 LIG1 0.0453 38 H 4.4279 0.5081 -1.7890 H 1 LIG1 0.0453 39 H 5.5950 0.4645 0.8603 H 1 LIG1 0.2103 40 H 6.5038 1.2630 -0.7763 H 1 LIG1 0.1223 41 H 6.3925 1.1547 -3.1783 H 1 LIG1 0.0467 42 H 10.2421 3.4294 -4.1177 H 1 LIG1 0.0623 43 H 5.7585 4.8235 -5.8408 H 1 LIG1 0.0623 44 H 10.3850 5.9854 -6.7563 H 1 LIG1 0.0311 45 H 11.2629 5.0842 -5.5647 H 1 LIG1 0.0311 46 H 8.5442 5.6321 -8.1001 H 1 LIG1 0.0311 47 H 6.8258 5.5673 -7.8864 H 1 LIG1 0.0311 48 H 11.8784 4.3202 -7.8560 H 1 LIG1 0.0233 49 H 11.1197 3.0060 -6.9621 H 1 LIG1 0.0233 50 H 10.2043 3.8837 -8.1848 H 1 LIG1 0.0233 51 H 7.6051 7.9345 -7.9271 H 1 LIG1 0.0233 52 H 6.8928 7.5575 -6.3611 H 1 LIG1 0.0233 53 H 8.6437 7.6402 -6.5356 H 1 LIG1 0.0233 54 H 4.9477 2.7291 -4.1041 H 1 LIG1 0.0328 55 H 5.3279 3.9643 -2.8876 H 1 LIG1 0.0328 56 H 8.2511 3.0540 -1.7643 H 1 LIG1 0.0328 57 H 8.6151 1.5880 -2.6948 H 1 LIG1 0.0328 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 ar 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 11 2 19 10 34 1 20 12 35 1 21 13 14 1 22 13 15 1 23 13 36 1 24 14 16 1 25 14 37 1 26 14 38 1 27 15 39 1 28 16 17 1 29 16 40 1 30 17 27 1 31 17 41 1 32 17 26 1 33 18 20 ar 34 18 42 1 35 18 28 ar 36 19 21 ar 37 19 43 1 38 19 29 ar 39 20 21 ar 40 20 22 1 41 21 23 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 29 1 55 26 54 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 29 ar @MOLECULE INDACATEROL 57 60 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.0660 1.6620 0.1475 C.ar 1 LIG1 0.0915 2 C -0.2368 0.3025 0.3804 C.ar 1 LIG1 0.1407 3 C 0.8090 -0.6267 0.5158 C.ar 1 LIG1 -0.0178 4 C 2.1470 -0.2053 0.4204 C.ar 1 LIG1 -0.0519 5 C 2.4692 1.1511 0.1913 C.ar 1 LIG1 -0.0086 6 C 1.4115 2.0942 0.0524 C.ar 1 LIG1 0.0078 7 C 1.6031 3.5341 -0.1952 C.ar 1 LIG1 -0.0471 8 C 0.5671 4.3858 -0.3244 C.ar 1 LIG1 0.0034 9 C -0.8188 3.9338 -0.2264 C.ar 1 LIG1 0.2493 10 N -0.9814 2.6143 0.0027 N.ar 1 LIG1 -0.3192 11 O -1.7892 4.6784 -0.3402 O.2 1 LIG1 -0.2679 12 O -1.5276 -0.1362 0.4765 O.3 1 LIG1 -0.5047 13 C 3.9500 1.5208 0.0947 C.3 1 LIG1 0.0932 14 C 4.3592 1.8891 -1.3453 C.3 1 LIG1 0.0264 15 O 4.2996 2.5644 0.9828 O.3 1 LIG1 -0.3859 16 N 5.8142 1.9369 -1.4961 N.3 1 LIG1 -0.3099 17 C 6.2744 2.2042 -2.8589 C.3 1 LIG1 0.0157 18 C 9.2677 3.3361 -4.8240 C.ar 1 LIG1 -0.0548 19 C 6.9834 4.9512 -5.3211 C.ar 1 LIG1 -0.0548 20 C 9.3183 4.3460 -5.8151 C.ar 1 LIG1 -0.0442 21 C 8.1693 5.1555 -6.0671 C.ar 1 LIG1 -0.0442 22 C 10.6195 4.5235 -6.5850 C.3 1 LIG1 -0.0303 23 C 8.1672 6.2539 -7.1211 C.3 1 LIG1 -0.0303 24 C 10.6755 3.6496 -7.8438 C.3 1 LIG1 -0.0613 25 C 8.6017 7.6094 -6.5508 C.3 1 LIG1 -0.0613 26 C 5.8158 3.5635 -3.4463 C.3 1 LIG1 -0.0116 27 C 7.8132 2.1490 -3.0129 C.3 1 LIG1 -0.0116 28 C 8.0778 3.1541 -4.1017 C.ar 1 LIG1 -0.0424 29 C 6.9625 3.9435 -4.3440 C.ar 1 LIG1 -0.0424 30 H 0.5864 -1.6690 0.6923 H 1 LIG1 0.0655 31 H 2.9313 -0.9407 0.5249 H 1 LIG1 0.0622 32 H 2.6042 3.9258 -0.2722 H 1 LIG1 0.0626 33 H 0.7636 5.4327 -0.5032 H 1 LIG1 0.0672 34 H -1.9289 2.2784 0.0746 H 1 LIG1 0.1690 35 H -2.1743 0.5435 0.3776 H 1 LIG1 0.2922 36 H 4.5349 0.6529 0.4028 H 1 LIG1 0.0656 37 H 3.9098 2.8338 -1.6477 H 1 LIG1 0.0453 38 H 3.9616 1.1315 -2.0219 H 1 LIG1 0.0453 39 H 4.1435 2.2700 1.8670 H 1 LIG1 0.2103 40 H 6.2250 1.0734 -1.1560 H 1 LIG1 0.1223 41 H 5.8813 1.4346 -3.5252 H 1 LIG1 0.0467 42 H 10.1268 2.7128 -4.6232 H 1 LIG1 0.0623 43 H 6.1070 5.5580 -5.4958 H 1 LIG1 0.0623 44 H 10.7732 5.5700 -6.8445 H 1 LIG1 0.0311 45 H 11.4529 4.2638 -5.9310 H 1 LIG1 0.0311 46 H 8.7989 5.9789 -7.9646 H 1 LIG1 0.0311 47 H 7.1611 6.3440 -7.5325 H 1 LIG1 0.0311 48 H 9.8671 3.8920 -8.5337 H 1 LIG1 0.0233 49 H 11.6180 3.7915 -8.3728 H 1 LIG1 0.0233 50 H 10.5921 2.5921 -7.5913 H 1 LIG1 0.0233 51 H 8.5863 8.3782 -7.3235 H 1 LIG1 0.0233 52 H 7.9349 7.9299 -5.7498 H 1 LIG1 0.0233 53 H 9.6125 7.5658 -6.1452 H 1 LIG1 0.0233 54 H 4.8785 3.4827 -3.9976 H 1 LIG1 0.0328 55 H 5.7064 4.3247 -2.6726 H 1 LIG1 0.0328 56 H 8.3249 2.4697 -2.1045 H 1 LIG1 0.0328 57 H 8.1673 1.1541 -3.2843 H 1 LIG1 0.0328 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 ar 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 7 8 ar 14 7 32 1 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 11 2 19 10 34 1 20 12 35 1 21 13 14 1 22 13 15 1 23 13 36 1 24 14 16 1 25 14 37 1 26 14 38 1 27 15 39 1 28 16 17 1 29 16 40 1 30 17 27 1 31 17 41 1 32 17 26 1 33 18 20 ar 34 18 42 1 35 18 28 ar 36 19 21 ar 37 19 43 1 38 19 29 ar 39 20 21 ar 40 20 22 1 41 21 23 1 42 22 24 1 43 22 44 1 44 22 45 1 45 23 25 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 29 1 55 26 54 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 29 ar @MOLECULE RIVAROXABAN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6803 -0.3222 -0.2919 C.2 1 LIG1 0.2456 2 N -0.0111 -1.2535 0.4182 N.am 1 LIG1 -0.2673 3 C 2.2140 -0.2653 -0.1483 C.3 1 LIG1 0.1242 4 C 0.7039 -2.3656 1.0616 C.3 1 LIG1 0.0433 5 O 2.7701 -1.4978 0.2980 O.3 1 LIG1 -0.3690 6 C 2.1371 -1.9985 1.4598 C.3 1 LIG1 0.0644 7 O 0.1444 0.5022 -1.0340 O.2 1 LIG1 -0.2727 8 C -1.4427 -1.2898 0.4315 C.ar 1 LIG1 0.0365 9 C -2.1254 -2.5158 0.2662 C.ar 1 LIG1 -0.0385 10 C -2.2033 -0.1180 0.6530 C.ar 1 LIG1 -0.0385 11 C -3.6098 -0.1677 0.6845 C.ar 1 LIG1 -0.0384 12 C -4.2962 -1.3916 0.4960 C.ar 1 LIG1 0.0397 13 C -3.5320 -2.5652 0.2978 C.ar 1 LIG1 -0.0384 14 N -5.7249 -1.4721 0.5340 N.am 1 LIG1 -0.2337 15 O -7.8482 -0.9397 0.4184 O.3 1 LIG1 -0.4436 16 C -7.8795 -2.2527 0.9474 C.3 1 LIG1 0.1361 17 C -6.6161 -0.4459 0.2383 C.2 1 LIG1 0.4076 18 C -6.4325 -2.7129 0.7718 C.3 1 LIG1 0.0616 19 O -6.3834 0.6997 -0.1432 O.2 1 LIG1 -0.2259 20 C -8.9235 -3.1235 0.2256 C.3 1 LIG1 0.0506 21 C -9.3939 -4.9202 1.8781 C.2 1 LIG1 0.2508 22 N -8.9041 -4.5027 0.6995 N.am 1 LIG1 -0.3073 23 C -9.2873 -6.3646 2.1748 C.ar 1 LIG1 0.0752 24 S -8.0676 -7.3058 1.3362 S.2 1 LIG1 -0.0722 25 C -8.5493 -8.7363 2.1996 C.ar 1 LIG1 0.0787 26 C -9.5696 -8.5033 3.0807 C.ar 1 LIG1 -0.0355 27 C -9.9870 -7.1388 3.0688 C.ar 1 LIG1 -0.0411 28 O -9.9486 -4.1656 2.6762 O.2 1 LIG1 -0.2696 29 CL -7.7347 -10.2141 1.8790 Cl 1 LIG1 -0.0758 30 H 2.6638 -0.0040 -1.1065 H 1 LIG1 0.0657 31 H 2.4730 0.5275 0.5547 H 1 LIG1 0.0657 32 H 0.1594 -2.6987 1.9464 H 1 LIG1 0.0491 33 H 0.7314 -3.2077 0.3688 H 1 LIG1 0.0491 34 H 2.1558 -1.2585 2.2618 H 1 LIG1 0.0576 35 H 2.6722 -2.8794 1.8148 H 1 LIG1 0.0576 36 H -1.5795 -3.4328 0.1015 H 1 LIG1 0.0637 37 H -1.7130 0.8311 0.8139 H 1 LIG1 0.0637 38 H -4.1429 0.7507 0.8757 H 1 LIG1 0.0637 39 H -4.0112 -3.5223 0.1578 H 1 LIG1 0.0637 40 H -8.1161 -2.1770 2.0095 H 1 LIG1 0.0766 41 H -6.3235 -3.3650 -0.0962 H 1 LIG1 0.0507 42 H -6.0652 -3.2363 1.6554 H 1 LIG1 0.0507 43 H -9.9214 -2.7013 0.3549 H 1 LIG1 0.0499 44 H -8.7274 -3.1297 -0.8470 H 1 LIG1 0.0499 45 H -8.4843 -5.1905 0.0910 H 1 LIG1 0.1492 46 H -10.0199 -9.2463 3.7222 H 1 LIG1 0.0638 47 H -10.7782 -6.7747 3.7079 H 1 LIG1 0.0631 @BOND 1 1 2 am 2 1 3 1 3 1 7 2 4 2 4 1 5 2 8 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 6 34 1 14 6 35 1 15 8 9 ar 16 8 10 ar 17 9 13 ar 18 9 36 1 19 10 11 ar 20 10 37 1 21 11 12 ar 22 11 38 1 23 12 13 ar 24 12 14 1 25 13 39 1 26 14 17 am 27 14 18 1 28 15 17 1 29 15 16 1 30 16 18 1 31 16 20 1 32 16 40 1 33 17 19 2 34 18 41 1 35 18 42 1 36 20 22 1 37 20 43 1 38 20 44 1 39 21 22 am 40 21 23 1 41 21 28 2 42 22 45 1 43 23 24 ar 44 23 27 ar 45 24 25 ar 46 25 26 ar 47 25 29 1 48 26 27 ar 49 26 46 1 50 27 47 1 @MOLECULE RIVAROXABAN 47 50 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.6860 -0.1772 0.0615 C.2 1 LIG1 0.2456 2 N -0.0440 -1.2352 0.5057 N.am 1 LIG1 -0.2673 3 C 2.1875 -0.1130 0.4045 C.3 1 LIG1 0.1242 4 C 0.6369 -2.4282 1.0303 C.3 1 LIG1 0.0433 5 O 2.7397 -1.3929 0.6955 O.3 1 LIG1 -0.3690 6 C 1.9946 -2.1066 1.6633 C.3 1 LIG1 0.0644 7 O 0.2072 0.7544 -0.5869 O.2 1 LIG1 -0.2727 8 C -1.4639 -1.3047 0.3325 C.ar 1 LIG1 0.0365 9 C -2.0674 -2.4962 -0.1281 C.ar 1 LIG1 -0.0385 10 C -2.2963 -0.2084 0.6569 C.ar 1 LIG1 -0.0385 11 C -3.6929 -0.2938 0.5020 C.ar 1 LIG1 -0.0384 12 C -4.2983 -1.4792 0.0186 C.ar 1 LIG1 0.0397 13 C -3.4642 -2.5813 -0.2827 C.ar 1 LIG1 -0.0384 14 N -5.7170 -1.5984 -0.1395 N.am 1 LIG1 -0.2337 15 O -7.8351 -1.1030 -0.4114 O.3 1 LIG1 -0.4436 16 C -7.8738 -2.5048 -0.2093 C.3 1 LIG1 0.1361 17 C -6.6159 -0.5550 -0.3317 C.2 1 LIG1 0.4076 18 C -6.3900 -2.8804 -0.1930 C.3 1 LIG1 0.0616 19 O -6.3972 0.6498 -0.4430 O.2 1 LIG1 -0.2259 20 C -8.6182 -2.8183 1.0994 C.3 1 LIG1 0.0506 21 C -9.1611 -4.8265 2.4444 C.2 1 LIG1 0.2508 22 N -8.6946 -4.2557 1.3234 N.am 1 LIG1 -0.3073 23 C -9.1752 -6.3045 2.4894 C.ar 1 LIG1 0.0752 24 S -8.1244 -7.1889 1.3978 S.2 1 LIG1 -0.0722 25 C -8.6796 -8.6999 2.0554 C.ar 1 LIG1 0.0787 26 C -9.6011 -8.5353 3.0530 C.ar 1 LIG1 -0.0355 27 C -9.8793 -7.1584 3.3039 C.ar 1 LIG1 -0.0411 28 O -9.6028 -4.1756 3.3906 O.2 1 LIG1 -0.2696 29 CL -8.0443 -10.1648 1.4224 Cl 1 LIG1 -0.0758 30 H 2.7370 0.3248 -0.4293 H 1 LIG1 0.0657 31 H 2.3253 0.5472 1.2618 H 1 LIG1 0.0657 32 H 0.0055 -2.9257 1.7679 H 1 LIG1 0.0491 33 H 0.7842 -3.1324 0.2103 H 1 LIG1 0.0491 34 H 1.8845 -1.5213 2.5779 H 1 LIG1 0.0576 35 H 2.5214 -3.0247 1.9238 H 1 LIG1 0.0576 36 H -1.4662 -3.3571 -0.3798 H 1 LIG1 0.0637 37 H -1.8710 0.7073 1.0411 H 1 LIG1 0.0637 38 H -4.2826 0.5648 0.7829 H 1 LIG1 0.0637 39 H -3.8792 -3.5090 -0.6462 H 1 LIG1 0.0637 40 H -8.3798 -2.9759 -1.0526 H 1 LIG1 0.0766 41 H -6.1242 -3.4034 -1.1124 H 1 LIG1 0.0507 42 H -6.1185 -3.5084 0.6569 H 1 LIG1 0.0507 43 H -8.1166 -2.3388 1.9422 H 1 LIG1 0.0499 44 H -9.6302 -2.4133 1.0567 H 1 LIG1 0.0499 45 H -8.3692 -4.8580 0.5814 H 1 LIG1 0.1492 46 H -10.0735 -9.3361 3.6023 H 1 LIG1 0.0638 47 H -10.5795 -6.8433 4.0639 H 1 LIG1 0.0631 @BOND 1 1 2 am 2 1 3 1 3 1 7 2 4 2 4 1 5 2 8 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 6 34 1 14 6 35 1 15 8 9 ar 16 8 10 ar 17 9 13 ar 18 9 36 1 19 10 11 ar 20 10 37 1 21 11 12 ar 22 11 38 1 23 12 13 ar 24 12 14 1 25 13 39 1 26 14 17 am 27 14 18 1 28 15 17 1 29 15 16 1 30 16 18 1 31 16 20 1 32 16 40 1 33 17 19 2 34 18 41 1 35 18 42 1 36 20 22 1 37 20 43 1 38 20 44 1 39 21 22 am 40 21 23 1 41 21 28 2 42 22 45 1 43 23 24 ar 44 23 27 ar 45 24 25 ar 46 25 26 ar 47 25 29 1 48 26 27 ar 49 26 46 1 50 27 47 1 @MOLECULE RUXOLITINIB 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.5194 2.7042 0.6604 C.3 1 LIG1 -0.0527 2 C 0.7831 2.1342 2.0621 C.3 1 LIG1 -0.0527 3 C 1.4602 1.9591 -0.2933 C.3 1 LIG1 -0.0482 4 C 1.8517 1.0503 1.8905 C.3 1 LIG1 -0.0482 5 C 2.5844 1.4127 0.5929 C.3 1 LIG1 -0.0176 6 C 3.3898 0.2551 -0.0424 C.3 1 LIG1 0.0682 7 N 4.2649 -0.3794 0.9340 N.ar 1 LIG1 -0.2665 8 C 4.1888 0.7174 -1.2748 C.3 1 LIG1 0.0574 9 N 5.4521 -1.2486 -2.4769 N.1 1 LIG1 -0.1965 10 C 4.8964 -0.3827 -1.9481 C.1 1 LIG1 0.0646 11 C 5.1999 -1.7771 2.3523 C.ar 1 LIG1 0.0385 12 C 5.8985 -0.5405 2.2837 C.ar 1 LIG1 0.0586 13 N 5.3295 0.2964 1.4301 N.ar 1 LIG1 -0.1787 14 C 4.1574 -1.6422 1.4810 C.ar 1 LIG1 0.0350 15 C 5.5220 -2.9512 3.1838 C.ar 1 LIG1 0.0863 16 C 6.7919 -3.2113 3.7687 C.ar 1 LIG1 0.0447 17 C 6.8656 -4.4031 4.5448 C.ar 1 LIG1 0.1419 18 N 5.8581 -5.2924 4.7671 N.ar 1 LIG1 -0.2179 19 N 4.5177 -3.8379 3.3951 N.ar 1 LIG1 -0.2346 20 C 4.7359 -4.9190 4.1489 C.ar 1 LIG1 0.1189 21 N 8.1569 -4.4747 5.0215 N.ar 1 LIG1 -0.3457 22 C 8.8956 -3.3923 4.5757 C.ar 1 LIG1 0.0042 23 C 8.0939 -2.5941 3.7997 C.ar 1 LIG1 -0.0330 24 H 2.6819 -0.5071 -0.3721 H 1 LIG1 0.0557 25 H -0.5226 2.5846 0.3617 H 1 LIG1 0.0265 26 H 0.7401 3.7723 0.6495 H 1 LIG1 0.0265 27 H 1.1540 2.9245 2.7160 H 1 LIG1 0.0265 28 H -0.1225 1.7328 2.5181 H 1 LIG1 0.0265 29 H 0.9204 1.1343 -0.7609 H 1 LIG1 0.0269 30 H 1.8305 2.6039 -1.0908 H 1 LIG1 0.0269 31 H 2.5214 0.9921 2.7494 H 1 LIG1 0.0269 32 H 1.3682 0.0781 1.7835 H 1 LIG1 0.0269 33 H 3.2673 2.2340 0.8175 H 1 LIG1 0.0322 34 H 3.5258 1.1674 -2.0132 H 1 LIG1 0.0439 35 H 4.9238 1.4755 -1.0029 H 1 LIG1 0.0439 36 H 6.7759 -0.2157 2.8212 H 1 LIG1 0.0854 37 H 3.3651 -2.3244 1.2099 H 1 LIG1 0.0833 38 H 3.8902 -5.5785 4.2760 H 1 LIG1 0.1048 39 H 8.5322 -5.2053 5.6084 H 1 LIG1 0.1668 40 H 9.9360 -3.2788 4.8448 H 1 LIG1 0.0807 41 H 8.3866 -1.6811 3.3043 H 1 LIG1 0.0640 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 27 1 7 2 28 1 8 3 5 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 33 1 15 5 6 1 16 6 7 1 17 6 8 1 18 6 24 1 19 7 13 ar 20 7 14 ar 21 8 10 1 22 8 34 1 23 8 35 1 24 9 10 3 25 11 12 ar 26 11 14 ar 27 11 15 1 28 12 13 ar 29 12 36 1 30 14 37 1 31 15 16 ar 32 15 19 ar 33 16 17 ar 34 16 23 ar 35 17 18 ar 36 17 21 ar 37 18 20 ar 38 19 20 ar 39 20 38 1 40 21 22 ar 41 21 39 1 42 22 23 ar 43 22 40 1 44 23 41 1 @MOLECULE RUXOLITINIB 41 44 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.2183 2.2429 0.6685 C.3 1 LIG1 -0.0527 2 C 0.1278 0.7554 0.2973 C.3 1 LIG1 -0.0527 3 C 1.7052 2.5942 0.6074 C.3 1 LIG1 -0.0482 4 C 1.5567 0.1955 0.3739 C.3 1 LIG1 -0.0482 5 C 2.4023 1.2977 1.0285 C.3 1 LIG1 -0.0176 6 C 3.9309 1.2382 0.7802 C.3 1 LIG1 0.0682 7 N 4.4925 0.0122 1.3350 N.ar 1 LIG1 -0.2665 8 C 4.3462 1.4333 -0.6948 C.3 1 LIG1 0.0574 9 N 6.9531 1.5108 -1.0209 N.1 1 LIG1 -0.1965 10 C 5.8056 1.4764 -0.8779 C.1 1 LIG1 0.0646 11 C 5.3655 -1.4993 2.6767 C.ar 1 LIG1 0.0385 12 C 5.0557 -2.0383 1.3982 C.ar 1 LIG1 0.0586 13 N 4.5233 -1.1266 0.5997 N.ar 1 LIG1 -0.1787 14 C 4.9843 -0.1900 2.6090 C.ar 1 LIG1 0.0350 15 C 5.9604 -2.1977 3.8311 C.ar 1 LIG1 0.0863 16 C 6.6857 -3.4188 3.7588 C.ar 1 LIG1 0.0447 17 C 7.1569 -3.9151 5.0077 C.ar 1 LIG1 0.1419 18 N 6.9831 -3.3387 6.2296 N.ar 1 LIG1 -0.2179 19 N 5.7918 -1.6153 5.0442 N.ar 1 LIG1 -0.2346 20 C 6.2945 -2.1994 6.1354 C.ar 1 LIG1 0.1189 21 N 7.8225 -5.0899 4.7306 N.ar 1 LIG1 -0.3457 22 C 7.7979 -5.3481 3.3710 C.ar 1 LIG1 0.0042 23 C 7.1118 -4.3427 2.7381 C.ar 1 LIG1 -0.0330 24 H 4.3753 2.0617 1.3413 H 1 LIG1 0.0557 25 H -0.3833 2.8735 0.0132 H 1 LIG1 0.0265 26 H -0.1472 2.3862 1.6863 H 1 LIG1 0.0265 27 H -0.5404 0.2303 0.9807 H 1 LIG1 0.0265 28 H -0.2729 0.6288 -0.7091 H 1 LIG1 0.0265 29 H 1.9621 2.8644 -0.4163 H 1 LIG1 0.0269 30 H 1.9608 3.4371 1.2503 H 1 LIG1 0.0269 31 H 1.6005 -0.7394 0.9338 H 1 LIG1 0.0269 32 H 1.9125 -0.0142 -0.6346 H 1 LIG1 0.0269 33 H 2.2513 1.2067 2.1061 H 1 LIG1 0.0322 34 H 3.9551 0.6409 -1.3322 H 1 LIG1 0.0439 35 H 3.9640 2.3747 -1.0858 H 1 LIG1 0.0439 36 H 5.1788 -3.0440 1.0274 H 1 LIG1 0.0854 37 H 5.0224 0.5997 3.3450 H 1 LIG1 0.0833 38 H 6.1191 -1.6806 7.0662 H 1 LIG1 0.1048 39 H 8.2744 -5.6884 5.4063 H 1 LIG1 0.1668 40 H 8.2747 -6.2273 2.9620 H 1 LIG1 0.0807 41 H 6.9314 -4.2599 1.6773 H 1 LIG1 0.0640 @BOND 1 1 2 1 2 1 3 1 3 1 25 1 4 1 26 1 5 2 4 1 6 2 27 1 7 2 28 1 8 3 5 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 33 1 15 5 6 1 16 6 7 1 17 6 8 1 18 6 24 1 19 7 13 ar 20 7 14 ar 21 8 10 1 22 8 34 1 23 8 35 1 24 9 10 3 25 11 12 ar 26 11 14 ar 27 11 15 1 28 12 13 ar 29 12 36 1 30 14 37 1 31 15 16 ar 32 15 19 ar 33 16 17 ar 34 16 23 ar 35 17 18 ar 36 17 21 ar 37 18 20 ar 38 19 20 ar 39 20 38 1 40 21 22 ar 41 21 39 1 42 22 23 ar 43 22 40 1 44 23 41 1 @MOLECULE CRIZOTINIB 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1757 1.8780 1.8171 C.3 1 LIG1 -0.0022 2 C 0.2137 0.3513 1.6272 C.3 1 LIG1 -0.0179 3 N 1.3642 2.4913 1.2317 N.3 1 LIG1 -0.3158 4 C 0.3126 -0.0085 0.1351 C.3 1 LIG1 0.0550 5 C 1.4063 2.2484 -0.2072 C.3 1 LIG1 -0.0022 6 C 1.5017 0.7389 -0.4917 C.3 1 LIG1 -0.0179 7 N 0.4166 -1.4461 -0.0649 N.ar 1 LIG1 -0.2677 8 C 1.0504 -3.5544 -0.0647 C.ar 1 LIG1 0.0211 9 C -0.1677 -3.3623 -0.7743 C.ar 1 LIG1 0.0571 10 N -0.5418 -2.0927 -0.7701 N.ar 1 LIG1 -0.1788 11 C 1.3998 -2.3105 0.3774 C.ar 1 LIG1 0.0336 12 C 1.7724 -4.8242 0.1430 C.ar 1 LIG1 0.0068 13 N 3.6826 -6.0119 1.0928 N.ar 1 LIG1 -0.2364 14 C 3.1995 -7.1664 0.5939 C.ar 1 LIG1 0.1583 15 C 2.9862 -4.8783 0.8657 C.ar 1 LIG1 0.0377 16 C 2.0095 -7.2363 -0.1652 C.ar 1 LIG1 0.1613 17 C 1.2846 -6.0459 -0.3717 C.ar 1 LIG1 -0.0072 18 N 3.9320 -8.3135 0.8894 N.pl3 1 LIG1 -0.3402 19 O 1.5228 -8.4208 -0.6619 O.3 1 LIG1 -0.4810 20 C 2.1760 -8.9261 -1.8266 C.3 1 LIG1 0.1253 21 C 1.8569 -8.0659 -3.0642 C.3 1 LIG1 -0.0234 22 C 1.8201 -10.3976 -2.0698 C.ar 1 LIG1 0.0318 23 C 0.4679 -10.8411 -2.0270 C.ar 1 LIG1 0.0841 24 C 0.1563 -12.1974 -2.2556 C.ar 1 LIG1 0.1421 25 C 1.1738 -13.1235 -2.5376 C.ar 1 LIG1 -0.0236 26 C 2.8372 -11.3437 -2.3751 C.ar 1 LIG1 0.0492 27 C 2.5092 -12.6944 -2.6009 C.ar 1 LIG1 -0.0402 28 CL -0.8474 -9.7589 -1.7134 Cl 1 LIG1 -0.0801 29 CL 4.5058 -10.9008 -2.4937 Cl 1 LIG1 -0.0831 30 F -1.1308 -12.6171 -2.2093 F 1 LIG1 -0.2039 31 H -0.7211 2.3015 1.3627 H 1 LIG1 0.0425 32 H 0.1405 2.1202 2.8795 H 1 LIG1 0.0425 33 H 1.0638 -0.0590 2.1741 H 1 LIG1 0.0298 34 H -0.6803 -0.0979 2.0611 H 1 LIG1 0.0298 35 H 1.3463 3.4870 1.4031 H 1 LIG1 0.1219 36 H -0.5996 0.3357 -0.3564 H 1 LIG1 0.0545 37 H 0.5210 2.6753 -0.6805 H 1 LIG1 0.0425 38 H 2.2719 2.7617 -0.6265 H 1 LIG1 0.0425 39 H 2.4430 0.3560 -0.0947 H 1 LIG1 0.0298 40 H 1.5258 0.5662 -1.5681 H 1 LIG1 0.0298 41 H -0.7852 -4.0862 -1.2851 H 1 LIG1 0.0854 42 H 2.2441 -1.9672 0.9567 H 1 LIG1 0.0832 43 H 3.4183 -3.9828 1.2866 H 1 LIG1 0.0836 44 H 0.3632 -6.0815 -0.9335 H 1 LIG1 0.0662 45 H 3.6114 -9.2271 0.6041 H 1 LIG1 0.1438 46 H 4.7561 -8.2716 1.4708 H 1 LIG1 0.1438 47 H 3.2457 -8.8420 -1.6525 H 1 LIG1 0.0782 48 H 0.7893 -8.0457 -3.2806 H 1 LIG1 0.0269 49 H 2.1862 -7.0355 -2.9326 H 1 LIG1 0.0269 50 H 2.3663 -8.4545 -3.9464 H 1 LIG1 0.0269 51 H 0.9285 -14.1606 -2.7129 H 1 LIG1 0.0647 52 H 3.2884 -13.4073 -2.8280 H 1 LIG1 0.0633 @BOND 1 1 2 1 2 1 3 1 3 1 31 1 4 1 32 1 5 2 4 1 6 2 33 1 7 2 34 1 8 3 5 1 9 3 35 1 10 4 6 1 11 4 7 1 12 4 36 1 13 5 6 1 14 5 37 1 15 5 38 1 16 6 39 1 17 6 40 1 18 7 10 ar 19 7 11 ar 20 8 9 ar 21 8 11 ar 22 8 12 1 23 9 10 ar 24 9 41 1 25 11 42 1 26 12 15 ar 27 12 17 ar 28 13 14 ar 29 13 15 ar 30 14 16 ar 31 14 18 1 32 15 43 1 33 16 17 ar 34 16 19 1 35 17 44 1 36 18 45 1 37 18 46 1 38 19 20 1 39 20 21 1 40 20 22 1 41 20 47 1 42 21 48 1 43 21 49 1 44 21 50 1 45 22 23 ar 46 22 26 ar 47 23 24 ar 48 23 28 1 49 24 25 ar 50 24 30 1 51 25 27 ar 52 25 51 1 53 26 27 ar 54 26 29 1 55 27 52 1 @MOLECULE CRIZOTINIB 52 55 0 0 0 SMALL GASTEIGER **** Structure written by MMmdl. @ATOM 1 C 0.1196 1.6831 1.9930 C.3 1 LIG1 -0.0022 2 C 0.2429 0.1889 1.6456 C.3 1 LIG1 -0.0179 3 N 1.2457 2.4274 1.4369 N.3 1 LIG1 -0.3158 4 C 0.3070 -0.0114 0.1220 C.3 1 LIG1 0.0550 5 C 1.2481 2.3341 -0.0200 C.3 1 LIG1 -0.0022 6 C 1.4240 0.8703 -0.4614 C.3 1 LIG1 -0.0179 7 N 0.4904 -1.4117 -0.2281 N.ar 1 LIG1 -0.2677 8 C 1.2509 -3.4640 -0.4657 C.ar 1 LIG1 0.0211 9 C -0.0039 -3.2807 -1.1109 C.ar 1 LIG1 0.0571 10 N -0.4542 -2.0449 -0.9634 N.ar 1 LIG1 -0.1788 11 C 1.5411 -2.2509 0.0901 C.ar 1 LIG1 0.0336 12 C 2.0562 -4.6991 -0.4130 C.ar 1 LIG1 0.0068 13 N 4.0699 -5.8512 0.3481 N.ar 1 LIG1 -0.2364 14 C 3.6468 -6.9737 -0.2652 C.ar 1 LIG1 0.1583 15 C 3.2898 -4.7522 0.2753 C.ar 1 LIG1 0.0377 16 C 2.4207 -7.0515 -0.9636 C.ar 1 LIG1 0.1613 17 C 1.6315 -5.8874 -1.0480 C.ar 1 LIG1 -0.0072 18 N 4.5052 -8.0683 -0.1960 N.pl3 1 LIG1 -0.3402 19 O 2.0040 -8.1997 -1.5918 O.3 1 LIG1 -0.4810 20 C 1.4697 -9.2173 -0.7449 C.3 1 LIG1 0.1253 21 C 0.0951 -8.8106 -0.1804 C.3 1 LIG1 -0.0234 22 C 1.3909 -10.5636 -1.4747 C.ar 1 LIG1 0.0318 23 C 0.8293 -10.6579 -2.7795 C.ar 1 LIG1 0.0841 24 C 0.7615 -11.9039 -3.4366 C.ar 1 LIG1 0.1421 25 C 1.2372 -13.0665 -2.8085 C.ar 1 LIG1 -0.0236 26 C 1.8512 -11.7526 -0.8443 C.ar 1 LIG1 0.0492 27 C 1.7761 -12.9890 -1.5143 C.ar 1 LIG1 -0.0402 28 CL 0.1956 -9.2778 -3.6120 Cl 1 LIG1 -0.0801 29 CL 2.5109 -11.7545 0.7554 Cl 1 LIG1 -0.0831 30 F 0.2310 -11.9894 -4.6801 F 1 LIG1 -0.2039 31 H -0.8178 2.0918 1.6130 H 1 LIG1 0.0425 32 H 0.1099 1.8142 3.0752 H 1 LIG1 0.0425 33 H 1.1364 -0.2190 2.1204 H 1 LIG1 0.0298 34 H -0.6052 -0.3581 2.0587 H 1 LIG1 0.0298 35 H 1.1740 3.3975 1.7104 H 1 LIG1 0.1219 36 H -0.6424 0.3214 -0.3026 H 1 LIG1 0.0545 37 H 0.3212 2.7489 -0.4188 H 1 LIG1 0.0425 38 H 2.0644 2.9416 -0.4112 H 1 LIG1 0.0425 39 H 2.4011 0.5106 -0.1358 H 1 LIG1 0.0298 40 H 1.4179 0.8089 -1.5502 H 1 LIG1 0.0298 41 H -0.5961 -3.9881 -1.6723 H 1 LIG1 0.0854 42 H 2.3853 -1.9137 0.6732 H 1 LIG1 0.0832 43 H 3.6756 -3.8817 0.7846 H 1 LIG1 0.0836 44 H 0.6999 -5.9214 -1.5929 H 1 LIG1 0.0662 45 H 4.2933 -8.9307 -0.6758 H 1 LIG1 0.1438 46 H 5.4022 -8.0004 0.2620 H 1 LIG1 0.1438 47 H 2.1429 -9.3104 0.1035 H 1 LIG1 0.0782 48 H -0.6340 -8.6384 -0.9714 H 1 LIG1 0.0269 49 H -0.3009 -9.5900 0.4711 H 1 LIG1 0.0269 50 H 0.1589 -7.8990 0.4134 H 1 LIG1 0.0269 51 H 1.1813 -14.0179 -3.3166 H 1 LIG1 0.0647 52 H 2.1320 -13.8866 -1.0299 H 1 LIG1 0.0633 @BOND 1 1 2 1 2 1 3 1 3 1 31 1 4 1 32 1 5 2 4 1 6 2 33 1 7 2 34 1 8 3 5 1 9 3 35 1 10 4 6 1 11 4 7 1 12 4 36 1 13 5 6 1 14 5 37 1 15 5 38 1 16 6 39 1 17 6 40 1 18 7 10 ar 19 7 11 ar 20 8 9 ar 21 8 11 ar 22 8 12 1 23 9 10 ar 24 9 41 1 25 11 42 1 26 12 15 ar 27 12 17 ar 28 13 14 ar 29 13 15 ar 30 14 16 ar 31 14 18 1 32 15 43 1 33 16 17 ar 34 16 19 1 35 17 44 1 36 18 45 1 37 18 46 1 38 19 20 1 39 20 21 1 40 20 22 1 41 20 47 1 42 21 48 1 43 21 49 1 44 21 50 1 45 22 23 ar 46 22 26 ar 47 23 24 ar 48 23 28 1 49 24 25 ar 50 24 30 1 51 25 27 ar 52 25 51 1 53 26 27 ar 54 26 29 1 55 27 52 1